material_id stringlengths 6 9 | formula stringlengths 2 10 | nsites int64 2 20 | space_group int64 1 229 | volume float64 14 597 | structure stringlengths 230 1.04k | band_gap float64 0.11 8.32 | cif stringlengths 932 2.55k | meta stringlengths 1.73k 3.81k | poscar stringlengths 164 714 | e_electronic stringlengths 66 191 | e_total stringlengths 70 196 | n float64 1.28 16 | poly_electronic float64 1.63 257 | poly_total float64 2.08 278 | log(poly_total) float64 0.32 2.44 | pot_ferroelectric bool 2
classes |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
mp-567504 | CrCl3 | 8 | 148 | 213.650285 | Full Formula (Cr2 Cl6)
Reduced Formula: CrCl3
abc : 7.598486 7.598485 7.598485
angles: 46.885516 46.885517 46.885523
Sites (8)
# SP a b c
--- ---- -------- -------- --------
0 Cr 0.666683 0.666683 0.666683
1 Cr 0.333317 0.333317 0.333317
2 Cl 0.577351 0... | 1.52 | #\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving an... | {u'incar': u'NELM = 100\nIBRION = 8\nLWAVE = False\nSIGMA = 0.05\nMAGMOM = 2*5 6*0.6\nENCUT = 600\nISIF = 3\nEDIFF = 1.0E-6\nLEPSILON = True\nLREAL = False\nISMEAR = -5\nPREC = Accurate\nNWRITE = 3\nALGO = Fast\nISPIN = 2\nLORBIT = 11\nICHARG = 1\n', u'nsites': 8, u'space_group': 148, u'material_id': u'mp-567504', u'po... | Cr2 Cl6
1.0
5.791803 0.247789 4.912291
2.421541 5.267118 4.912289
0.369034 0.247793 7.585472
Cr Cl
2 6
direct
0.666683 0.666683 0.666683 Cr
0.333317 0.333317 0.333317 Cr
0.577351 0.934239 0.291077 Cl
0.708923 0.422649 0.065761 Cl
0.291077 0.577351 0.934239 Cl
0.065761 0.708923 0.422649 Cl
0.422649 0.065761 0.708923 Cl
... | [[4.03671702, -0.22114853, -0.66805035], [-0.22101774000000002, 4.21731227, -0.44847311], [-0.66790112, -0.44834959999999996, 3.01108636]] | [[5.485446850000001, -0.41365458, -1.25141772], [-0.41352379, 5.82332393, -0.8400211900000001], [-1.25126849, -0.83989768, 3.56531403]] | 1.94 | 3.76 | 4.96 | 0.695482 | false |
mp-13868 | PdF4 | 10 | 43 | 135.423765 | Full Formula (Pd2 F8)
Reduced Formula: PdF4
abc : 5.582094 5.582094 5.649440
angles: 106.867444 106.867444 114.373413
Sites (10)
# SP a b c
--- ---- -------- -------- --------
0 Pd 0.738206 0.238206 0.5
1 Pd 0.988206 0.988206 1
2 F 0.979329 0.759719 0.18... | 0.71 | #\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving an... | {u'incar': u'NELM = 100\nIBRION = 8\nLWAVE = False\nSIGMA = 0.05\nMAGMOM = 10*0.6\nENCUT = 600\nISIF = 3\nEDIFF = 1.0E-6\nLEPSILON = True\nLREAL = False\nISMEAR = -5\nPREC = Accurate\nNWRITE = 3\nALGO = Fast\nISPIN = 2\nLORBIT = 11\nICHARG = 1\n', u'nsites': 10, u'space_group': 43, u'material_id': u'mp-13868', u'point_... | Pd2 F8
1.0
5.347209 0.049299 -1.601469
-2.925721 4.476073 -1.601469
-0.018969 -0.035450 5.649297
Pd F
2 8
direct
0.738206 0.238206 0.500000 Pd
0.988206 0.988206 1.000000 Pd
0.979329 0.759719 0.188878 F
0.570841 0.790451 0.811122 F
0.009459 0.290733 0.311568 F
0.979165 0.697891 0.688432 F
0.040733 0.259459 0.811568 F
0.... | [[5.88671965, -0.69692477, 0.5175305], [-0.70089861, 4.9554595599999995, 0.97031367], [0.5183567, 0.96678199, 5.65543835]] | [[6.69266745, -0.8611345300000001, 0.64723054], [-0.8651083700000001, 5.53942953, 1.2141433799999999], [0.64805674, 1.2106117, 6.42413604]] | 2.35 | 5.5 | 6.22 | 0.79379 | false |
mp-365 | MgB4 | 20 | 62 | 179.151986 | Full Formula (Mg4 B16)
Reduced Formula: MgB4
abc : 4.397310 5.487922 7.423806
angles: 90.000000 90.000000 90.000000
Sites (20)
# SP a b c
--- ---- -------- -------- --------
0 Mg 0.75 0.954492 0.137785
1 Mg 0.25 0.045508 0.862215
2 Mg 0.75 0... | 0.36 | #\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving an... | {u'incar': u'NELM = 100\nIBRION = 8\nLWAVE = False\nSIGMA = 0.05\nMAGMOM = 20*0.6\nENCUT = 600\nISIF = 3\nEDIFF = 1.0E-6\nLEPSILON = True\nLREAL = False\nISMEAR = -5\nPREC = Accurate\nNWRITE = 3\nALGO = Fast\nISPIN = 2\nLORBIT = 11\nICHARG = 1\n', u'nsites': 20, u'space_group': 62, u'material_id': u'mp-365', u'point_gr... | Mg4 B16
1.0
4.397310 0.000000 0.000000
0.000000 5.487922 0.000000
0.000000 0.000000 7.423806
Mg B
4 16
direct
0.750000 0.954492 0.137785 Mg
0.250000 0.045508 0.862215 Mg
0.750000 0.454492 0.362215 Mg
0.250000 0.545508 0.637785 Mg
0.750000 0.277685 0.653634 B
0.250000 0.722315 0.346366 B
0.750000 0.777685 0.846366 B
0.2... | [[13.45796939, -0.00191369, -0.00032999], [0.00197453, 11.77556482, -0.00015075], [0.00045103, -0.00073111, 9.59132106]] | [[41.5827394, 0.0012670199999990001, 0.00020747999999900003], [0.00515524, 19.70507733, 0.00131165], [0.0009885, 0.00073129, 12.331412310000001]] | 3.41 | 11.61 | 24.54 | 1.389875 | false |
mp-567505 | SiC | 16 | 186 | 168.046254 | Full Formula (Si8 C8)
Reduced Formula: SiC
abc : 3.095675 3.095675 20.248251
angles: 90.000000 90.000000 119.999994
Sites (16)
# SP a b c
--- ---- -------- -------- --------
0 Si 0.333333 0.666667 0.875128
1 Si 0.333333 0.666667 0.62505
2 Si 0 0 ... | 1.78 | #\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving an... | {u'incar': u'NELM = 100\nIBRION = 8\nLWAVE = False\nSIGMA = 0.05\nMAGMOM = 16*0.6\nENCUT = 600\nISIF = 3\nEDIFF = 1.0E-6\nLEPSILON = True\nLREAL = False\nISMEAR = -5\nPREC = Accurate\nNWRITE = 3\nALGO = Fast\nISPIN = 2\nLORBIT = 11\nICHARG = 1\n', u'nsites': 16, u'space_group': 186, u'material_id': u'mp-567505', u'poin... | Si8 C8
1.0
3.095675 0.000000 0.000000
-1.547837 2.680933 0.000000
0.000000 0.000000 20.248251
Si C
8 8
direct
0.333333 0.666667 0.875128 Si
0.333333 0.666667 0.625050 Si
0.000000 0.000000 0.000097 Si
0.666667 0.333333 0.750104 Si
0.666667 0.333333 0.375128 Si
0.333333 0.666667 0.250104 Si
0.000000 0.000000 0.500097 Si
... | [[7.03545466, -2.7999999999999997e-07, 0.00377219], [2.9e-07, 7.0354509, -0.008853680000000001], [-0.00377387, 0.00885474, 7.22347576]] | [[10.35964264, -1.4390000000000001e-05, -0.06915980000000001], [-1.3820000000000002e-05, 10.35960921, 0.15937187], [-0.07670586, 0.17708029, 10.75419186]] | 2.66 | 7.1 | 10.49 | 1.020775 | false |
mp-13852 | Ge3N4 | 14 | 176 | 177.604909 | Full Formula (Ge6 N8)
Reduced Formula: Ge3N4
abc : 8.120412 8.120412 3.110056
angles: 90.000000 90.000000 120.000000
Sites (14)
# SP a b c
--- ---- -------- -------- ----
0 Ge 0.828903 0.235162 0.75
1 Ge 0.593741 0.828903 0.25
2 Ge 0.235162 0.406259 0.25
... | 1.89 | #\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving an... | {u'incar': u'NELM = 100\nIBRION = 8\nLWAVE = False\nSIGMA = 0.05\nMAGMOM = 14*0.6\nENCUT = 600\nISIF = 3\nEDIFF = 1.0E-6\nLEPSILON = True\nLREAL = False\nISMEAR = -5\nPREC = Accurate\nNWRITE = 3\nALGO = Fast\nISPIN = 2\nLORBIT = 11\nICHARG = 1\n', u'nsites': 14, u'space_group': 176, u'material_id': u'mp-13852', u'point... | Ge6 N8
1.0
8.120412 -0.000000 0.000000
-4.060206 7.032483 0.000000
0.000000 0.000000 3.110056
Ge N
6 8
direct
0.828903 0.235162 0.750000 Ge
0.593741 0.828903 0.250000 Ge
0.235162 0.406259 0.250000 Ge
0.764838 0.593741 0.750000 Ge
0.406259 0.171097 0.750000 Ge
0.171097 0.764838 0.250000 Ge
0.666667 0.333333 0.750000 N
0... | [[5.12087213, -0.00011703, 0.00013227], [-0.00103166, 5.1204008, 5.829e-05], [0.00011087, 8.443e-05, 5.25143309]] | [[10.32095014, -0.00213656, 0.00016829], [-0.0030511899999990004, 10.32257015, 0.00035979999999999996], [0.00014689, 0.00038594, 9.991163669999999]] | 2.27 | 5.16 | 10.21 | 1.009026 | false |
mp-30275 | BaP8 | 18 | 2 | 408.569495 | Full Formula (Ba2 P16)
Reduced Formula: BaP8
abc : 6.859957 7.330092 8.689975
angles: 86.364917 83.756680 70.215042
Sites (18)
# SP a b c
--- ---- -------- -------- --------
0 Ba 0.737104 0.664948 0.320552
1 Ba 0.262896 0.335052 0.679448
2 P 0.476676 0... | 0.89 | #\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving an... | {u'incar': u'NELM = 100\nIBRION = 8\nLWAVE = False\nSIGMA = 0.05\nMAGMOM = 18*0.6\nENCUT = 600\nISIF = 3\nEDIFF = 1.0E-6\nLEPSILON = True\nLREAL = False\nISMEAR = -5\nPREC = Accurate\nNWRITE = 3\nALGO = Fast\nISPIN = 2\nLORBIT = 11\nICHARG = 1\n', u'nsites': 18, u'space_group': 2, u'material_id': u'mp-30275', u'point_g... | Ba2 P16
1.0
6.822790 0.008730 0.713074
2.436967 6.897288 0.467816
0.042008 -0.018710 8.689853
Ba P
2 16
direct
0.737104 0.664948 0.320552 Ba
0.262896 0.335052 0.679448 Ba
0.476676 0.668850 0.797171 P
0.523324 0.331150 0.202829 P
0.013089 0.041961 0.618055 P
0.986911 0.958039 0.381945 P
0.090296 0.183439 0.241622 P
0.90... | [[10.30479267, 0.32387415, -0.8572734999999999], [0.32386614, 11.87979458, 0.19986154], [-0.85727433, 0.19984767, 11.34886977]] | [[13.139431389999999, 0.31758261000000004, -0.37519475], [0.31757460000000004, 14.84003457, -0.16014294], [-0.37519558000000003, -0.16015681, 14.14983834]] | 3.34 | 11.18 | 14.04 | 1.147367 | false |
mp-554573 | SiO2 | 12 | 40 | 189.231552 | Full Formula (Si4 O8)
Reduced Formula: SiO2
abc : 5.128249 5.128250 8.378767
angles: 90.000000 90.000000 120.821627
Sites (12)
# SP a b c
--- ---- -------- -------- --------
0 Si 0.339373 0.669632 0.062604
1 Si 0.669632 0.339373 0.562604
2 Si 0.339373 0.... | 5.62 | #\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving an... | {u'incar': u'NELM = 100\nIBRION = 8\nLWAVE = False\nSIGMA = 0.05\nMAGMOM = 12*0.6\nENCUT = 600\nISIF = 3\nEDIFF = 1.0E-6\nLEPSILON = True\nLREAL = False\nISMEAR = -5\nPREC = Accurate\nNWRITE = 3\nALGO = Fast\nISPIN = 2\nLORBIT = 11\nICHARG = 1\n', u'nsites': 12, u'space_group': 40, u'material_id': u'mp-554573', u'point... | Si4 O8
1.0
5.128117 -0.036851 0.000000
-2.595832 4.422737 0.000000
0.000000 0.000000 8.378767
Si O
4 8
direct
0.339373 0.669632 0.062604 Si
0.669632 0.339373 0.562604 Si
0.339373 0.669632 0.437396 Si
0.669632 0.339373 0.937396 Si
0.593133 0.593133 0.000000 O
0.471341 0.030748 0.459356 O
0.582987 0.262562 0.750000 O
0.0... | [[2.18448699, -0.00116514, -4.379e-05], [-0.00112299, 2.18310305, 2.845e-05], [5.152000000000001e-05, 5.45e-06, 2.19247107]] | [[3.90871527, -0.05008621, 0.00034699000000000004], [-0.050044059999999, 3.84919413, -0.00013119], [0.00044229999999999996, -0.00015419, 3.930256199999999]] | 1.48 | 2.19 | 3.9 | 0.591065 | false |
mp-7931 | SrP | 12 | 189 | 343.822654 | Full Formula (Sr6 P6)
Reduced Formula: SrP
abc : 8.100385 8.100386 6.050517
angles: 90.000000 90.000000 120.000000
Sites (12)
# SP a b c
--- ---- -------- -------- --------
0 Sr 0 0.640874 0.5
1 Sr 0.359126 0.359126 0.5
2 Sr 0.640874 0 0.5... | 0.46 | # generated using pymatgen
data_SrP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.10038537
_cell_length_b 8.10038537
_cell_length_c 6.05051662
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999997
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr... | {u'incar': u'NELM = 100\nIBRION = 8\nLWAVE = False\nSIGMA = 0.05\nMAGMOM = 12*0.6\nENCUT = 600\nISIF = 3\nEDIFF = 1.0E-6\nLEPSILON = True\nLREAL = False\nISMEAR = -5\nPREC = Accurate\nNWRITE = 3\nALGO = Fast\nISPIN = 2\nLORBIT = 11\nICHARG = 1\n', u'nsites': 12, u'space_group': 189, u'material_id': u'mp-7931', u'point_... | Sr6 P6
1.0
8.100385 0.000000 0.000000
-4.050193 7.015140 0.000000
0.000000 0.000000 6.050517
Sr P
6 6
direct
0.000000 0.640874 0.500000 Sr
0.359126 0.359126 0.500000 Sr
0.640874 0.000000 0.500000 Sr
0.000000 0.305749 0.000000 Sr
0.694251 0.694251 0.000000 Sr
0.305749 0.000000 0.000000 Sr
0.666667 0.333333 0.191863 P
0.... | [[6.46094511, 7.82e-05, -4.271e-05], [-9.947e-05, 6.46088168, -8.145e-05], [-6.533000000000001e-05, -3.065e-05, 9.5130321]] | [[10.704801, 0.00020935, -1.4670000000000002e-05], [3.167999999999999e-05, 10.70544097, -0.00016417], [-3.7290000000000004e-05, -0.00011337000000000001, 16.96576495]] | 2.73 | 7.48 | 12.79 | 1.106871 | false |
mp-9922 | HfS3 | 8 | 11 | 179.159333 | Full Formula (Hf2 S6)
Reduced Formula: HfS3
abc : 3.611567 5.149210 9.706028
angles: 96.988258 90.000000 90.000000
Sites (8)
# SP a b c
--- ---- ---- -------- --------
0 Hf 0.25 0.283106 0.643291
1 Hf 0.75 0.716894 0.356709
2 S 0.25 0.883513 0.19564
3 ... | 1.13 | #\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving an... | {u'incar': u'NELM = 100\nIBRION = 8\nLWAVE = False\nSIGMA = 0.05\nMAGMOM = 8*0.6\nENCUT = 600\nISIF = 3\nEDIFF = 1.0E-6\nLEPSILON = True\nLREAL = False\nISMEAR = -5\nPREC = Accurate\nNWRITE = 3\nALGO = Fast\nISPIN = 2\nLORBIT = 11\nICHARG = 1\n', u'nsites': 8, u'space_group': 11, u'material_id': u'mp-9922', u'point_gro... | Hf2 S6
1.0
3.611567 0.000000 0.000000
0.000000 5.106047 -0.665315
0.000000 0.073778 9.705748
Hf S
2 6
direct
0.250000 0.283106 0.643291 Hf
0.750000 0.716894 0.356709 Hf
0.250000 0.883513 0.195640 S
0.750000 0.116487 0.804360 S
0.750000 0.238634 0.450333 S
0.250000 0.761366 0.549667 S
0.750000 0.521814 0.805773 S
0.2500... | [[7.93615876, -2.012e-05, 1.7760000000000003e-05], [-1.884e-05, 7.16519105, -0.36167119999999997], [2.8150000000000003e-05, -0.36175418, 4.29830582]] | [[14.96115719, -2.8910000000000003e-05, 1.647e-05], [-2.762999999999999e-05, 9.210942939999999, -0.60183303], [2.686e-05, -0.6019160100000001, 4.6336902900000005]] | 2.54 | 6.47 | 9.6 | 0.982271 | false |
mp-304 | Ca2Ge | 12 | 62 | 339.279082 | Full Formula (Ca8 Ge4)
Reduced Formula: Ca2Ge
abc : 4.855452 7.678138 9.100631
angles: 90.000000 90.000000 90.000000
Sites (12)
# SP a b c
--- ---- ---- -------- --------
0 Ca 0.75 0.346544 0.925885
1 Ca 0.25 0.653456 0.074115
2 Ca 0.75 0.846544 0.574115
... | 0.31 | #\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving an... | {u'incar': u'NELM = 100\nIBRION = 8\nLWAVE = False\nSIGMA = 0.05\nMAGMOM = 12*0.6\nENCUT = 600\nISIF = 3\nEDIFF = 1.0E-6\nLEPSILON = True\nLREAL = False\nISMEAR = -5\nPREC = Accurate\nNWRITE = 3\nALGO = Fast\nISPIN = 2\nLORBIT = 11\nICHARG = 1\n', u'nsites': 12, u'space_group': 62, u'material_id': u'mp-304', u'point_gr... | Ca8 Ge4
1.0
4.855452 0.000000 0.000000
0.000000 7.678138 0.000000
0.000000 0.000000 9.100631
Ca Ge
8 4
direct
0.750000 0.346544 0.925885 Ca
0.250000 0.653456 0.074115 Ca
0.750000 0.846544 0.574115 Ca
0.250000 0.153456 0.425885 Ca
0.750000 0.480171 0.322798 Ca
0.250000 0.519829 0.677202 Ca
0.750000 0.980171 0.177202 Ca
... | [[16.41576996, 0.00023931, -0.00012351000000000002], [0.00040169, 17.54485945, 0.00210114], [0.00010606, -0.0015473, 15.71138565]] | [[29.95181419, 0.0006313099999990001, 0.0023672999999999997], [0.00079369, 32.14725909, 0.006433899999999], [0.0025968700000000003, 0.00278546, 27.61134355]] | 4.07 | 16.56 | 29.9 | 1.475671 | false |
mp-685146 | CdTe | 4 | 36 | 145.521118 | Full Formula (Cd2 Te2)
Reduced Formula: CdTe
abc : 4.675752 4.675752 7.636903
angles: 90.000000 90.000000 60.642441
Sites (4)
# SP a b c
--- ---- -------- -------- --------
0 Cd 0.848473 0.848473 0.000173
1 Cd 0.151527 0.151527 0.500173
2 Te 0.18219 0.... | 0.62 | #\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving an... | {u'incar': u'NELM = 100\nIBRION = 8\nLWAVE = False\nSIGMA = 0.05\nMAGMOM = 4*0.6\nENCUT = 600\nISIF = 3\nEDIFF = 1.0E-6\nLEPSILON = True\nLREAL = False\nISMEAR = -5\nPREC = Accurate\nNWRITE = 3\nALGO = Fast\nISPIN = 2\nLORBIT = 11\nICHARG = 1\n', u'nsites': 4, u'space_group': 36, u'material_id': u'mp-685146', u'point_g... | Cd2 Te2
1.0
4.523143 1.184834 0.000000
1.184834 4.523143 0.000000
0.000000 0.000000 7.636903
Cd Te
2 2
direct
0.848473 0.848473 0.000173 Cd
0.151527 0.151527 0.500173 Cd
0.182190 0.182190 0.124827 Te
0.817810 0.817810 0.624827 Te
| [[9.09280736, -0.12883462, 0.00063975], [-0.12884732000000002, 9.09304821, 0.0009983400000000001], [-0.00057701, -0.00093561, 9.11189559]] | [[12.29329789, -0.18243141000000002, -0.007414520000000001], [-0.18244411, 12.2931831, -0.01448878], [-0.00863128, -0.01642273, 12.84812867]] | 3.02 | 9.1 | 12.48 | 1.096215 | false |
mp-23870 | NaH | 2 | 225 | 28.57838 | Full Formula (Na1 H1)
Reduced Formula: NaH
abc : 3.431766 3.431765 3.431765
angles: 59.999989 59.999996 59.999996
Sites (2)
# SP a b c
--- ---- --- --- ---
0 Na 0 0 0
1 H 0.5 0.5 0.5 | 3.74 | #\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving an... | {u'incar': u'NELM = 100\nIBRION = 8\nLWAVE = False\nSIGMA = 0.05\nMAGMOM = 2*0.6\nENCUT = 600\nISIF = 3\nEDIFF = 1.0E-6\nLEPSILON = True\nLREAL = False\nISMEAR = -5\nPREC = Accurate\nNWRITE = 3\nALGO = Fast\nISPIN = 2\nLORBIT = 11\nICHARG = 1\n', u'nsites': 2, u'space_group': 225, u'material_id': u'mp-23870', u'point_g... | Na1 H1
1.0
2.971996 0.000000 1.715883
0.990665 2.802024 1.715883
0.000000 0.000000 3.431765
Na H
1 1
direct
0.000000 0.000000 0.000000 Na
0.500000 0.500000 0.500000 H
| [[3.13248571, -7.98e-06, -1.8799999999999998e-06], [-8.589999999999999e-06, 3.13247266, -9e-08], [-1.8e-06, -1.1e-07, 3.13246837]] | [[10.3519981, 0.00040533, 0.0007141199999990001], [0.00040472, 10.31728775, 0.00058367], [0.000714199999999, 0.00058365, 10.349361089999999]] | 1.77 | 3.13 | 10.34 | 1.014521 | false |
mp-32669 | Ag2S | 6 | 36 | 128.132291 | Full Formula (Ag4 S2)
Reduced Formula: Ag2S
abc : 4.264640 4.264641 8.969299
angles: 107.516672 107.239296 111.828955
Sites (6)
# SP a b c
--- ---- -------- -------- --------
0 Ag 0.031551 0.586017 0.308784
1 Ag 0.54414 0.075856 0.809998
2 Ag 0.399955 0.7... | 1.3 | #\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving an... | {u'incar': u'NELM = 100\nIBRION = 8\nLWAVE = False\nSIGMA = 0.05\nMAGMOM = 6*0.6\nENCUT = 600\nISIF = 3\nEDIFF = 1.0E-6\nLEPSILON = True\nLREAL = False\nISMEAR = -5\nPREC = Accurate\nNWRITE = 3\nALGO = Fast\nISPIN = 2\nLORBIT = 11\nICHARG = 1\n', u'nsites': 6, u'space_group': 36, u'material_id': u'mp-32669', u'point_gr... | Ag4 S2
1.0
4.263730 -0.087734 0.008006
-1.503960 3.990639 -0.008006
-2.753390 -3.907417 7.589418
Ag S
4 2
direct
0.031551 0.586017 0.308784 Ag
0.544140 0.075856 0.809998 Ag
0.399955 0.729346 0.064651 Ag
0.689189 0.440856 0.565023 Ag
0.076417 0.051218 0.563818 S
0.008747 0.116708 0.062727 S
| [[9.22013416, 0.45798061, -0.00304735], [0.45791955, 9.54397842, 0.00236263], [-0.0031331700000000002, 0.00229818, 7.78651701]] | [[12.19718248, -0.002030799999999, -0.009197190000000001], [-0.00209186, 12.16850775, 0.00670752], [-0.00928301, 0.006643069999999001, 10.75458461]] | 2.97 | 8.85 | 11.71 | 1.068557 | false |
mp-558852 | FeF3 | 12 | 221 | 179.027648 | Full Formula (Fe3 F9)
Reduced Formula: FeF3
abc : 5.525659 5.525659 6.770509
angles: 90.000000 90.000000 120.000005
Sites (12)
# SP a b c
--- ---- -------- -------- --------
0 Fe 0.666667 0.333333 0.333358
1 Fe 0.333333 0.666667 0.666642
2 Fe 0 0 ... | 2.84 | #\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving an... | {u'incar': u'NELM = 100\nIBRION = 8\nLDAUTYPE = 2\nLWAVE = False\nSIGMA = 0.05\nLDAUPRINT = 1\nMAGMOM = 3*5 9*0.6\nLDAUL = 2 0\nLDAUJ = 0 0\nENCUT = 600\nISIF = 3\nLDAUU = 5.3 0\nEDIFF = 1.0E-6\nLEPSILON = True\nLREAL = False\nISMEAR = -5\nPREC = Accurate\nNWRITE = 3\nLDAU = True\nLMAXMIX = 4\nALGO = Fast\nISPIN = 2\nL... | Fe3 F9
1.0
5.525659 0.000000 0.000000
-2.762830 4.785361 0.000000
0.000000 0.000000 6.770509
Fe F
3 9
direct
0.666667 0.333333 0.333358 Fe
0.333333 0.666667 0.666642 Fe
0.000000 0.000000 0.000000 Fe
0.666672 0.836160 0.833301 F
0.163840 0.830512 0.833301 F
0.169488 0.333328 0.833301 F
0.505250 0.505250 0.500000 F
0.494... | [[2.63088269, 0.01429014, -0.00169151], [-0.01834392, 2.62529316, 0.00161158], [-0.00210437, 0.00129641, 2.5503235]] | [[8.70186035, 0.012375530000000001, -0.00178417], [-0.02025853, 8.695029980000001, 0.00155414], [-0.00219703, 0.00123897, 8.56247724]] | 1.61 | 2.6 | 8.65 | 0.937016 | false |
mp-862868 | PbBr2 | 6 | 136 | 237.26894 | Full Formula (Pb2 Br4)
Reduced Formula: PbBr2
abc : 7.170836 7.170836 4.614252
angles: 90.000000 90.000000 90.000000
Sites (6)
# SP a b c
--- ---- -------- -------- --------
0 Pb 0 0 0
1 Pb 0.5 0.5 0.499999
2 Br 0.301499 0.301499... | 2.57 | # generated using pymatgen
data_PbBr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.17083602
_cell_length_b 7.17083602
_cell_length_c 4.61425229
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural P... | {u'incar': u'NELM = 100\nIBRION = 8\nLWAVE = False\nSIGMA = 0.05\nMAGMOM = 6*0.6\nENCUT = 600\nISIF = 3\nEDIFF = 1.0E-6\nLEPSILON = True\nLREAL = False\nISMEAR = -5\nPREC = Accurate\nNWRITE = 3\nALGO = Fast\nISPIN = 2\nLORBIT = 11\nICHARG = 1\n', u'nsites': 6, u'space_group': 136, u'material_id': u'mp-862868', u'point_... | Pb2 Br4
1.0
7.170836 0.000000 0.000000
0.000000 7.170836 0.000000
0.000000 0.000000 4.614252
Pb Br
2 4
direct
0.000000 0.000000 0.000000 Pb
0.500000 0.500000 0.499999 Pb
0.301499 0.301499 0.000000 Br
0.698502 0.698502 0.000000 Br
0.801497 0.198501 0.499999 Br
0.198501 0.801497 0.499999 Br
| [[4.83607049, 2.747e-05, 0.00029476000000000003], [-1.5550000000000002e-05, 4.83611301, 0.00027935], [-0.00028255, -0.00030255, 4.9612313]] | [[22.82938916, -0.00632816, -0.00929455], [-0.00637118, 22.829151539999998, -0.0084671], [-0.00987186, -0.009049, 20.25281162]] | 2.21 | 4.88 | 21.97 | 1.34183 | true |
mp-753746 | Rb2O | 3 | 166 | 96.207794 | Full Formula (Rb2 O1)
Reduced Formula: Rb2O
abc : 4.324975 6.442571 4.324975
angles: 109.612440 59.999993 109.612438
Sites (3)
# SP a b c
--- ---- -------- -------- --------
0 Rb 0.261801 0.785403 0.261801
1 Rb 0.738199 0.214597 0.738199
2 O 0 0 ... | 0.45 | #\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving an... | {u'incar': u'NELM = 100\nIBRION = 8\nLWAVE = False\nSIGMA = 0.05\nMAGMOM = 3*0.6\nENCUT = 600\nISIF = 3\nEDIFF = 1.0E-6\nLEPSILON = True\nLREAL = False\nISMEAR = -5\nPREC = Accurate\nNWRITE = 3\nALGO = Fast\nISPIN = 2\nLORBIT = 11\nICHARG = 1\n', u'nsites': 3, u'space_group': 166, u'material_id': u'mp-753746', u'point_... | Rb2 O1
1.0
4.324975 0.000000 0.000000
-2.162488 1.248513 5.938988
2.162488 -3.745538 0.000000
Rb O
2 1
direct
0.261801 0.785403 0.261801 Rb
0.738199 0.214597 0.738199 Rb
0.000000 0.000000 0.000000 O
| [[4.32175045, 9.72e-06, 0.00012483], [1.4020000000000003e-05, 4.32164817, -0.00069903], [0.00011716, -0.00067094, 3.99586362]] | [[10.91478813, -0.019690199999999002, -0.0042188], [-0.0196859, 10.89485466, -0.00294579], [-0.00422647, -0.0029177, 5.36597815]] | 2.05 | 4.21 | 9.06 | 0.957128 | false |
mp-20027 | FeP2 | 6 | 58 | 76.210592 | Full Formula (Fe2 P4)
Reduced Formula: FeP2
abc : 2.721759 4.959816 5.645470
angles: 90.000000 90.000000 90.000000
Sites (6)
# SP a b c
--- ---- --- -------- --------
0 Fe 0.5 0.5 0.5
1 Fe 0 0 0
2 P 0.5 0.329514 0.867776
3 P 0.5 0.670... | 0.43 | #\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving an... | {u'incar': u'NELM = 100\nIBRION = 8\nLWAVE = False\nSIGMA = 0.05\nMAGMOM = 2*5 4*0.6\nENCUT = 600\nISIF = 3\nEDIFF = 1.0E-6\nLEPSILON = True\nLREAL = False\nISMEAR = -5\nPREC = Accurate\nNWRITE = 3\nALGO = Fast\nISPIN = 2\nLORBIT = 11\nICHARG = 1\n', u'nsites': 6, u'space_group': 58, u'material_id': u'mp-20027', u'poin... | Fe2 P4
1.0
2.721759 0.000000 0.000000
0.000000 4.959816 0.000000
0.000000 0.000000 5.645470
Fe P
2 4
direct
0.500000 0.500000 0.500000 Fe
0.000000 0.000000 0.000000 Fe
0.500000 0.329514 0.867776 P
0.500000 0.670486 0.132224 P
0.000000 0.170486 0.367776 P
0.000000 0.829514 0.632224 P
| [[19.63583939, -3.155e-05, -4.91e-06], [-3.291e-05, 22.50755236, 0.00080264], [-2.089e-05, 0.00091687, 27.00083904]] | [[42.21571109, 8.426000000000002e-05, 0.00052669], [8.290000000000001e-05, 33.47898625, -0.004964319999999], [0.00051071, -0.0048500900000000005, 37.108996649999995]] | 4.8 | 23.05 | 37.6 | 1.575188 | false |
mp-556585 | MnF2 | 12 | 60 | 162.821588 | Full Formula (Mn4 F8)
Reduced Formula: MnF2
abc : 5.005759 5.471108 5.945204
angles: 90.000000 90.000000 90.000000
Sites (12)
# SP a b c
--- ---- -------- -------- --------
0 Mn 0.5 0.75 0.333453
1 Mn 0 0.25 0.166547
2 Mn 0.5 0.... | 2.77 | #\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving an... | {u'incar': u'NELM = 100\nIBRION = 8\nLDAUTYPE = 2\nLWAVE = False\nSIGMA = 0.05\nLDAUPRINT = 1\nMAGMOM = 4*5 8*0.6\nLDAUL = 2 0\nLDAUJ = 0 0\nENCUT = 600\nISIF = 3\nLDAUU = 3.9 0\nEDIFF = 1.0E-6\nLEPSILON = True\nLREAL = False\nISMEAR = -5\nPREC = Accurate\nNWRITE = 3\nLDAU = True\nLMAXMIX = 4\nALGO = Fast\nISPIN = 2\nL... | Mn4 F8
1.0
5.005759 0.000000 0.000000
0.000000 5.471108 0.000000
0.000000 0.000000 5.945204
Mn F
4 8
direct
0.500000 0.750000 0.333453 Mn
0.000000 0.250000 0.166547 Mn
0.500000 0.250000 0.666547 Mn
0.000000 0.750000 0.833453 Mn
0.726895 0.080068 0.390543 F
0.226895 0.919932 0.109457 F
0.773105 0.580068 0.109457 F
0.273... | [[2.35302731, 7.864e-05, -6.855000000000001e-05], [-0.00010022, 2.40860827, 3.316e-05], [-2.799e-05, 9.907000000000001e-05, 2.3657535100000002]] | [[7.6319972499999995, 0.00017209000000000001, 0.0019396], [-6.770000000000005e-06, 8.00288214, 0.00210526], [0.0019801600000000003, 0.00217117, 7.3836254100000005]] | 1.54 | 2.38 | 7.67 | 0.884795 | false |
mp-867785 | RbF2 | 6 | 136 | 146.81206 | Full Formula (Rb2 F4)
Reduced Formula: RbF2
abc : 5.229071 5.229071 5.369238
angles: 90.000000 90.000000 90.000000
Sites (6)
# SP a b c
--- ---- -------- -------- ---
0 Rb 0 0 0
1 Rb 0.500001 0.500001 0.5
2 F 0.366161 0.366161 0
3 F 0.... | 1.34 | #\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving an... | {u'incar': u'NELM = 100\nIBRION = 8\nLWAVE = False\nSIGMA = 0.05\nMAGMOM = 6*0.6\nENCUT = 600\nISIF = 3\nEDIFF = 1.0E-6\nLEPSILON = True\nLREAL = False\nISMEAR = -5\nPREC = Accurate\nNWRITE = 3\nALGO = Fast\nISPIN = 2\nLORBIT = 11\nICHARG = 1\n', u'nsites': 6, u'space_group': 136, u'material_id': u'mp-867785', u'point_... | Rb2 F4
1.0
5.229071 0.000000 0.000000
0.000000 5.229071 0.000000
0.000000 0.000000 5.369238
Rb F
2 4
direct
0.000000 0.000000 0.000000 Rb
0.500001 0.500001 0.500000 Rb
0.366161 0.366161 0.000000 F
0.633836 0.633836 0.000000 F
0.866164 0.133835 0.500000 F
0.133835 0.866164 0.500000 F
| [[2.17528027, -3.151e-05, -3.0799999999999997e-06], [-3.563e-05, 2.17530787, -2.6499999999999996e-06], [-4.4e-06, -4.4e-07, 1.7630298199999999]] | [[3.24036258, -0.00121864, 7.0499999999999986e-06], [-0.00122276, 3.24028704, 3.89e-06], [5.7299999999999985e-06, 6.099999999999999e-06, 3.76892769]] | 1.43 | 2.04 | 3.42 | 0.534026 | true |
mp-24084 | KH | 2 | 225 | 46.209178 | Full Formula (K1 H1)
Reduced Formula: KH
abc : 4.027922 4.027922 4.027922
angles: 60.000003 60.000002 60.000003
Sites (2)
# SP a b c
--- ---- --- --- ---
0 K 0 0 0
1 H 0.5 0.5 0.5 | 3.43 | #\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving an... | {u'incar': u'NELM = 100\nIBRION = 8\nLWAVE = False\nSIGMA = 0.05\nMAGMOM = 2*0.6\nENCUT = 600\nISIF = 3\nEDIFF = 1.0E-6\nLEPSILON = True\nLREAL = False\nISMEAR = -5\nPREC = Accurate\nNWRITE = 3\nALGO = Fast\nISPIN = 2\nLORBIT = 11\nICHARG = 1\n', u'nsites': 2, u'space_group': 225, u'material_id': u'mp-24084', u'point_g... | K1 H1
1.0
3.488283 0.000000 2.013961
1.162761 3.288785 2.013961
0.000000 0.000000 4.027922
K H
1 1
direct
0.000000 0.000000 0.000000 K
0.500000 0.500000 0.500000 H
| [[2.72213955, -7.1e-07, -3.7e-07], [-2.57e-06, 2.72213394, 1.8e-07], [-3.7999999999999996e-07, 1.8e-07, 2.72215167]] | [[8.32221313, 0.00025703, 0.00010463], [0.00025517, 8.32224003, 8.363e-05], [0.00010462, 8.363e-05, 8.30742607]] | 1.65 | 2.72 | 8.32 | 0.920123 | false |
mp-7897 | K3P | 8 | 194 | 289.489085 | Full Formula (K6 P2)
Reduced Formula: K3P
abc : 5.739539 5.739538 10.147232
angles: 90.000000 90.000000 119.999999
Sites (8)
# SP a b c
--- ---- -------- -------- --------
0 K 0.333333 0.666667 0.578151
1 K 0.666667 0.333333 0.078151
2 K 0.666667 0.333... | 0.21 | #\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving an... | {u'incar': u'NELM = 100\nIBRION = 8\nLWAVE = False\nSIGMA = 0.05\nMAGMOM = 8*0.6\nENCUT = 600\nISIF = 3\nEDIFF = 1.0E-6\nLEPSILON = True\nLREAL = False\nISMEAR = -5\nPREC = Accurate\nNWRITE = 3\nALGO = Fast\nISPIN = 2\nLORBIT = 11\nICHARG = 1\n', u'nsites': 8, u'space_group': 194, u'material_id': u'mp-7897', u'point_gr... | K6 P2
1.0
5.739539 0.000000 0.000000
-2.869769 4.970586 0.000000
0.000000 0.000000 10.147232
K P
6 2
direct
0.333333 0.666667 0.578151 K
0.666667 0.333333 0.078151 K
0.666667 0.333333 0.421849 K
0.333333 0.666667 0.921849 K
0.000000 0.000000 0.750000 K
0.000000 0.000000 0.250000 K
0.666667 0.333333 0.750000 P
0.333333 ... | [[7.82441347, 6.9499999999999995e-06, -6.879e-05], [-1.4560000000000001e-05, 7.82446848, 0.00021853], [4.8320000000000005e-05, -0.00023316, 10.74551565]] | [[14.57828139, 5.887000000000001e-05, -0.0013397300000000001], [3.7359999999999995e-05, 14.58162869, 0.00141313], [-0.00122262, 0.00096144, 18.188431780000002]] | 2.97 | 8.8 | 15.78 | 1.198107 | false |
mp-714882 | MnO | 4 | 225 | 45.386638 | Full Formula (Mn2 O2)
Reduced Formula: MnO
abc : 3.197355 3.197454 5.448588
angles: 89.999856 72.937518 59.998925
Sites (4)
# SP a b c
--- ---- -------- -------- --------
0 Mn 0 0 0
1 Mn 0 0.5 0.5
2 O 0.499999 0.750001 0.2500... | 1.68 | #\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving an... | {u'incar': u'NELM = 100\nIBRION = 8\nLDAUTYPE = 2\nLWAVE = False\nSIGMA = 0.05\nLDAUPRINT = 1\nMAGMOM = 2*5 2*0.6\nLDAUL = 2 0\nLDAUJ = 0 0\nENCUT = 600\nISIF = 3\nLDAUU = 3.9 0\nEDIFF = 1.0E-6\nLEPSILON = True\nLREAL = False\nISMEAR = -5\nPREC = Accurate\nNWRITE = 3\nLDAU = True\nLMAXMIX = 4\nALGO = Fast\nISPIN = 2\nL... | Mn2 O2
1.0
2.768974 0.000050 1.598707
0.923025 2.610708 1.598730
-0.878246 -2.578988 4.718540
Mn O
2 2
direct
0.000000 0.000000 0.000000 Mn
0.000000 0.500000 0.500000 Mn
0.499999 0.750001 0.250001 O
0.500001 0.249999 0.749999 O
| [[4.89965759, -0.009134950000000001, 0.02245028], [-0.00913518, 4.9062306, 0.0158569], [0.022450170000000002, 0.01585711, 4.87385484]] | [[18.25850075, -0.004357139999999001, 0.02498378], [-0.004357369999999, 18.25255223, 0.06050263], [0.02498367, 0.06050284, 18.16742898]] | 2.21 | 4.89 | 18.23 | 1.260787 | false |
mp-632326 | HCl | 4 | 36 | 95.515828 | Full Formula (H2 Cl2)
Reduced Formula: HCl
abc : 4.241335 5.458388 4.241335
angles: 90.000000 76.596170 90.000000
Sites (4)
# SP a b c
--- ---- -------- -------- --------
0 H 0.929941 0.677423 0.070059
1 H 0.070059 0.177423 0.929941
2 Cl 0.772355 0.49... | 5.82 | #\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving an... | {u'incar': u'NELM = 100\nIBRION = 8\nLWAVE = False\nSIGMA = 0.05\nMAGMOM = 4*0.6\nENCUT = 600\nISIF = 3\nEDIFF = 1.0E-6\nLEPSILON = True\nLREAL = False\nISMEAR = -5\nPREC = Accurate\nNWRITE = 3\nALGO = Fast\nISPIN = 2\nLORBIT = 11\nICHARG = 1\n', u'nsites': 4, u'space_group': 36, u'material_id': u'mp-632326', u'point_g... | H2 Cl2
1.0
2.628579 0.000000 3.328587
0.000000 5.458388 0.000000
-2.628579 0.000000 3.328587
H Cl
2 2
direct
0.929941 0.677423 0.070059 H
0.070059 0.177423 0.929941 H
0.772355 0.492577 0.227645 Cl
0.227645 0.992577 0.772355 Cl
| [[2.05807003, 0.00012185000000000001, -8.499999999999999e-07], [-0.00012194, 2.20043923, -0.00030702], [-3e-07, 0.00030707, 1.85317226]] | [[2.62004144, 0.00321898, 4.110000000000001e-05], [0.00297519, 3.56830787, -0.009024279999999], [4.165e-05, -0.00841019, 2.1262741]] | 1.43 | 2.04 | 2.77 | 0.44248 | false |
mp-2672 | K2O2 | 8 | 64 | 158.281398 | Full Formula (K4 O4)
Reduced Formula: K2O2
abc : 4.911588 4.911589 6.565060
angles: 90.000000 90.000000 91.954412
Sites (8)
# SP a b c
--- ---- -------- -------- --------
0 K 0.908996 0.591004 0.75
1 K 0.591004 0.908996 0.25
2 K 0.091004 0.408996 0.... | 2.34 | #\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving an... | {u'incar': u'NELM = 100\nIBRION = 8\nLWAVE = False\nSIGMA = 0.05\nMAGMOM = 8*0.6\nENCUT = 600\nISIF = 3\nEDIFF = 1.0E-6\nLEPSILON = True\nLREAL = False\nISMEAR = -5\nPREC = Accurate\nNWRITE = 3\nALGO = Fast\nISPIN = 2\nLORBIT = 11\nICHARG = 1\n', u'nsites': 8, u'space_group': 64, u'material_id': u'mp-2672', u'point_gro... | K4 O4
1.0
4.911577 0.010308 0.000000
-0.177808 4.908369 0.000000
0.000000 0.000000 6.565060
K O
4 4
direct
0.908996 0.591004 0.750000 K
0.591004 0.908996 0.250000 K
0.091004 0.408996 0.250000 K
0.408996 0.091004 0.750000 K
0.586880 0.413120 0.430901 O
0.913120 0.086880 0.930901 O
0.413120 0.586880 0.569099 O
0.086880 0... | [[2.54247807, -0.1271062, -0.00018199], [-0.12710359000000002, 2.53274666, 0.00025283], [0.00011777, -9.563000000000002e-05, 2.53261554]] | [[6.302601389999999, -0.006072620000000001, -0.00023777], [-0.006070009999999001, 6.30197047, 0.0002446], [6.199000000000001e-05, -0.00010386, 6.334788120000001]] | 1.59 | 2.54 | 6.31 | 0.800029 | false |
mp-754815 | YBr3 | 8 | 12 | 313.466115 | Full Formula (Y2 Br6)
Reduced Formula: YBr3
abc : 7.255799 7.255799 7.299215
angles: 80.115250 99.884750 60.238966
Sites (8)
# SP a b c
--- ---- -------- -------- --------
0 Y 0.166782 0.166782 0
1 Y 0.833218 0.833218 0
2 Br 0.05861 0.579984 0.76764... | 3.98 | #\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving an... | {u'incar': u'NELM = 100\nIBRION = 8\nLWAVE = False\nSIGMA = 0.05\nMAGMOM = 8*0.6\nENCUT = 600\nISIF = 3\nEDIFF = 1.0E-6\nLEPSILON = True\nLREAL = False\nISMEAR = -5\nPREC = Accurate\nNWRITE = 3\nALGO = Fast\nISPIN = 2\nLORBIT = 11\nICHARG = 1\n', u'nsites': 8, u'space_group': 12, u'material_id': u'mp-754815', u'point_g... | Y2 Br6
1.0
3.640947 6.276127 -0.018780
-3.640947 6.276127 0.018780
-2.461643 0.000000 6.871598
Y Br
2 6
direct
0.166782 0.166782 0.000000 Y
0.833218 0.833218 0.000000 Y
0.058610 0.579984 0.767641 Br
0.420016 0.941390 0.767641 Br
0.210719 0.789281 0.239245 Br
0.789281 0.210719 0.760755 Br
0.579984 0.058610 0.232359 Br
0... | [[3.2863315, 5.6299999999999995e-06, -0.01126243], [-1.373e-05, 3.29959055, 8.73e-06], [-0.01126801, 1.4390000000000001e-05, 2.77825151]] | [[6.7826221, 8.609999999999999e-06, -0.038631820000000004], [-1.075e-05, 6.82115585, 2.1850000000000003e-05], [-0.038637399999999995, 2.7510000000000003e-05, 3.39303231]] | 1.77 | 3.12 | 5.67 | 0.753583 | false |
mp-634859 | CaO2 | 3 | 139 | 37.985776 | Full Formula (Ca1 O2)
Reduced Formula: CaO2
abc : 3.296030 4.202108 4.202108
angles: 46.181380 66.909310 66.909310
Sites (3)
# SP a b c
--- ---- -------- -------- --------
0 Ca 0.5 0.5 0.5
1 O 0.108637 0.891363 0.891363
2 O 0.891363 0.108637... | 2.73 | #\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving an... | {u'incar': u'NELM = 100\nIBRION = 8\nLWAVE = False\nSIGMA = 0.05\nMAGMOM = 3*0.6\nENCUT = 600\nISIF = 3\nEDIFF = 1.0E-6\nLEPSILON = True\nLREAL = False\nISMEAR = -5\nPREC = Accurate\nNWRITE = 3\nALGO = Fast\nISPIN = 2\nLORBIT = 11\nICHARG = 1\n', u'nsites': 3, u'space_group': 139, u'material_id': u'mp-634859', u'point_... | Ca1 O2
1.0
2.330645 2.330645 0.000000
0.000000 2.330645 3.496542
2.330645 0.000000 3.496542
Ca O
1 2
direct
0.500000 0.500000 0.500000 Ca
0.108637 0.891363 0.891363 O
0.891363 0.108637 0.108637 O
| [[3.34400129, -4.42e-06, -1.3e-07], [-4.42e-06, 3.34398371, 8e-08], [1e-08, 2.2999999999999997e-07, 3.45552788]] | [[12.63367675, 0.00127118, 0.014016150000000002], [0.00127118, 12.63427456, 0.0141455], [0.01401629, 0.014145650000000001, 33.6146372]] | 1.84 | 3.38 | 19.63 | 1.29292 | true |
mp-554405 | ZnS | 10 | 160 | 202.501941 | Full Formula (Zn5 S5)
Reduced Formula: ZnS
abc : 15.916663 15.916663 15.916663
angles: 13.899518 13.899520 13.899518
Sites (10)
# SP a b c
--- ---- -------- -------- --------
0 Zn 0.600003 0.600003 0.600003
1 Zn 0.866668 0.866668 0.866668
2 Zn 0.466653 0.4... | 2.07 | #\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving an... | {u'incar': u'NELM = 100\nIBRION = 8\nLWAVE = False\nSIGMA = 0.05\nMAGMOM = 10*0.6\nENCUT = 600\nISIF = 3\nEDIFF = 1.0E-6\nLEPSILON = True\nLREAL = False\nISMEAR = -5\nPREC = Accurate\nNWRITE = 3\nALGO = Fast\nISPIN = 2\nLORBIT = 11\nICHARG = 1\n', u'nsites': 10, u'space_group': 160, u'material_id': u'mp-554405', u'poin... | Zn5 S5
1.0
3.828778 0.003171 15.449292
1.888542 3.330609 15.449292
0.005438 0.003171 15.916662
Zn S
5 5
direct
0.600003 0.600003 0.600003 Zn
0.866668 0.866668 0.866668 Zn
0.466653 0.466653 0.466653 Zn
1.000006 1.000006 1.000006 Zn
0.733340 0.733340 0.733340 Zn
0.050037 0.050037 0.050037 S
0.783300 0.783300 0.783300 S
0... | [[5.8603637, 0.00019665, 0.00282003], [0.00033979, 5.86010663, 0.00172785], [0.00321733, 0.0017978900000000001, 5.88439696]] | [[9.064149149999999, 0.0031236000000000002, 0.05355178], [0.00326674, 9.05793804, 0.02801828], [0.053949079999999004, 0.02808832, 9.45633038]] | 2.42 | 5.87 | 9.19 | 0.963316 | false |
mp-23710 | MgH2 | 6 | 136 | 61.391611 | Full Formula (Mg2 H4)
Reduced Formula: MgH2
abc : 3.015723 4.511893 4.511893
angles: 90.000000 90.000000 90.000000
Sites (6)
# SP a b c
--- ---- --- ------- -------
0 Mg 0.5 0.5 0.5
1 Mg 0 0 0
2 H 0 0.69592 0.69592
3 H 0.5 0.80408 0.19... | 3.71 | #\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving an... | {u'incar': u'NELM = 100\nIBRION = 8\nLWAVE = False\nSIGMA = 0.05\nMAGMOM = 6*0.6\nENCUT = 600\nISIF = 3\nEDIFF = 1.0E-6\nLEPSILON = True\nLREAL = False\nISMEAR = -5\nPREC = Accurate\nNWRITE = 3\nALGO = Fast\nISPIN = 2\nLORBIT = 11\nICHARG = 1\n', u'nsites': 6, u'space_group': 136, u'material_id': u'mp-23710', u'point_g... | Mg2 H4
1.0
3.015723 0.000000 0.000000
0.000000 4.511893 0.000000
0.000000 0.000000 4.511893
Mg H
2 4
direct
0.500000 0.500000 0.500000 Mg
0.000000 0.000000 0.000000 Mg
0.000000 0.695920 0.695920 H
0.500000 0.804080 0.195920 H
0.000000 0.304080 0.304080 H
0.500000 0.195920 0.804080 H
| [[3.98534896, -2.76e-06, 1.1299999999999998e-06], [2.1e-07, 3.93312024, 0.00067369], [-3.23e-06, -0.00048348, 3.9333582099999997]] | [[8.53551855, -3.591000000000001e-05, -0.000311529999999], [-3.294e-05, 11.23467026, 0.01910256], [-0.00031589, 0.017945390000000002, 11.23813934]] | 1.99 | 3.95 | 10.34 | 1.014521 | false |
mp-24721 | RbH | 2 | 225 | 55.005179 | Full Formula (Rb1 H1)
Reduced Formula: RbH
abc : 4.268803 4.268804 4.268804
angles: 60.000000 59.999995 60.000006
Sites (2)
# SP a b c
--- ---- --- --- ---
0 Rb 0.5 0.5 0.5
1 H 0 0 0 | 2.92 | #\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving an... | {u'incar': u'NELM = 100\nIBRION = 8\nLWAVE = False\nSIGMA = 0.05\nMAGMOM = 2*0.6\nENCUT = 600\nISIF = 3\nEDIFF = 1.0E-6\nLEPSILON = True\nLREAL = False\nISMEAR = -5\nPREC = Accurate\nNWRITE = 3\nALGO = Fast\nISPIN = 2\nLORBIT = 11\nICHARG = 1\n', u'nsites': 2, u'space_group': 225, u'material_id': u'mp-24721', u'point_g... | Rb1 H1
1.0
3.696892 0.000000 2.134402
1.232297 3.485464 2.134402
0.000000 0.000000 4.268804
Rb H
1 1
direct
0.500000 0.500000 0.500000 Rb
0.000000 0.000000 0.000000 H
| [[2.7987437699999997, 1.26e-06, -1.4e-06], [-1.7000000000000001e-07, 2.79873704, 1.69e-06], [-1.4e-06, 1.69e-06, 2.79876424]] | [[8.87754906, 0.00045671, 0.00020059], [0.00045527999999900006, 8.8781942, 0.0001452], [0.00020059, 0.0001452, 8.87813861]] | 1.67 | 2.8 | 8.88 | 0.948413 | false |
mp-22142 | SiSe2 | 6 | 140 | 237.563047 | Full Formula (Si2 Se4)
Reduced Formula: SiSe2
abc : 8.921762 8.949831 6.983985
angles: 129.846994 129.697199 90.000002
Sites (6)
# SP a b c
--- ---- ------- -------- ---
0 Si 0.25 0.25 0.5
1 Si 0.75 0.75 0.5
2 Se 0.63797 0.359775 1
3 Se 0.1... | 2.17 | #\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving an... | {u'incar': u'NELM = 100\nIBRION = 8\nLWAVE = False\nSIGMA = 0.05\nMAGMOM = 6*0.6\nENCUT = 600\nISIF = 3\nEDIFF = 1.0E-6\nLEPSILON = True\nLREAL = False\nISMEAR = -5\nPREC = Accurate\nNWRITE = 3\nALGO = Fast\nISPIN = 2\nLORBIT = 11\nICHARG = 1\n', u'nsites': 6, u'space_group': 140, u'material_id': u'mp-22142', u'point_g... | Si2 Se4
1.0
7.973255 0.000000 -4.003130
-2.110682 7.613883 -4.203961
-1.795613 -2.243174 6.365531
Si Se
2 4
direct
0.250000 0.250000 0.500000 Si
0.750000 0.750000 0.500000 Si
0.637970 0.359775 1.000000 Se
0.137970 0.140225 1.000000 Se
0.362030 0.640225 0.000000 Se
0.862030 0.859775 0.000000 Se
| [[3.15119153, 0.39216929, 0.5745688999999999], [0.39217358, 3.42084779, 0.78102194], [0.57455573, 0.7810187, 4.00704202]] | [[3.60628264, 0.86044181, 1.2548569299999999], [0.8604461000000001, 4.188268819999999, 1.71328381], [1.25484376, 1.71328057, 5.47442206]] | 1.88 | 3.53 | 4.42 | 0.645422 | true |
mp-14017 | K3Sb | 8 | 194 | 353.715043 | Full Formula (K6 Sb2)
Reduced Formula: K3Sb
abc : 6.127727 6.127727 10.877375
angles: 90.000000 90.000000 120.000005
Sites (8)
# SP a b c
--- ---- -------- -------- --------
0 K 0.333333 0.666667 0.919055
1 K 0.666667 0.333333 0.419055
2 K 0 0 ... | 0.39 | # generated using pymatgen
data_K3Sb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.12772702
_cell_length_b 6.12772702
_cell_length_c 10.87737485
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999998
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | {u'incar': u'NELM = 100\nIBRION = 8\nLWAVE = False\nSIGMA = 0.05\nMAGMOM = 8*0.6\nENCUT = 600\nISIF = 3\nEDIFF = 1.0E-6\nLEPSILON = True\nLREAL = False\nISMEAR = -5\nPREC = Accurate\nNWRITE = 3\nALGO = Fast\nISPIN = 2\nLORBIT = 11\nICHARG = 1\n', u'nsites': 8, u'space_group': 194, u'material_id': u'mp-14017', u'point_g... | K6 Sb2
1.0
6.127727 0.000000 0.000000
-3.063864 5.306767 0.000000
0.000000 0.000000 10.877375
K Sb
6 2
direct
0.333333 0.666667 0.919055 K
0.666667 0.333333 0.419055 K
0.000000 0.000000 0.250000 K
0.000000 0.000000 0.750000 K
0.333333 0.666667 0.580945 K
0.666667 0.333333 0.080945 K
0.666667 0.333333 0.750000 Sb
0.3333... | [[7.71862, -1.1320000000000002e-05, -3.430000000000001e-05], [2.0830000000000002e-05, 7.71886622, -0.00012954], [-8.676e-05, -4.769999999999999e-06, 8.84216854]] | [[13.279188779999998, 2.7020000000000002e-05, -0.00021285], [5.9170000000000004e-05, 13.27446013, -0.00121706], [-0.00026531, -0.00109229, 14.93920997]] | 2.84 | 8.09 | 13.83 | 1.140822 | false |
mp-684969 | Sc2S3 | 10 | 12 | 213.8117 | Full Formula (Sc4 S6)
Reduced Formula: Sc2S3
abc : 6.378774 19.172774 12.221206
angles: 16.818642 29.630461 33.701028
Sites (10)
# SP a b c
--- ---- -------- -------- --------
0 Sc 0.000918 0.002603 0.997446
1 Sc 0.002895 0.334657 0.997725
2 Sc 0.998745 0... | 0.93 | #\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving an... | {u'incar': u'NELM = 100\nIBRION = 8\nLWAVE = False\nSIGMA = 0.05\nMAGMOM = 10*0.6\nENCUT = 600\nISIF = 3\nEDIFF = 1.0E-6\nLEPSILON = True\nLREAL = False\nISMEAR = -5\nPREC = Accurate\nNWRITE = 3\nALGO = Fast\nISPIN = 2\nLORBIT = 11\nICHARG = 1\n', u'nsites': 10, u'space_group': 12, u'material_id': u'mp-684969', u'point... | Sc4 S6
1.0
3.144815 0.009368 5.549667
-0.031463 5.582342 18.342075
-0.019556 0.023200 12.221168
Sc S
4 6
direct
0.000918 0.002603 0.997446 Sc
0.002895 0.334657 0.997725 Sc
0.998745 0.667696 0.998728 Sc
0.500551 0.669213 0.496825 Sc
0.264150 0.993778 0.257421 S
0.264656 0.343986 0.232104 S
0.232496 0.670390 0.257159 S
0... | [[8.28814228, 0.00283271, -0.1447668], [0.00283222, 8.24088355, -0.0194248], [-0.14489798, -0.019359190000000002, 7.71940637]] | [[25.001694479999998, -0.046477950000000004, -0.75469568], [-0.046478439999999004, 22.83407732, 0.18764824000000002], [-0.75482686, 0.18771385000000002, 24.254433040000002]] | 2.84 | 8.08 | 24.03 | 1.380754 | false |
mp-27639 | IBr | 4 | 63 | 201.131619 | Full Formula (I2 Br2)
Reduced Formula: IBr
abc : 5.008675 5.008675 8.816360
angles: 90.000000 90.000000 114.580214
Sites (4)
# SP a b c
--- ---- -------- -------- --------
0 I 0.500423 0.500423 0.625595
1 I 0.499577 0.499577 0.125595
2 Br 0.799039 0.79... | 1.4 | #\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving an... | {u'incar': u'NELM = 100\nIBRION = 8\nLWAVE = False\nSIGMA = 0.05\nMAGMOM = 4*0.6\nENCUT = 600\nISIF = 3\nEDIFF = 1.0E-6\nLEPSILON = True\nLREAL = False\nISMEAR = -5\nPREC = Accurate\nNWRITE = 3\nALGO = Fast\nISPIN = 2\nLORBIT = 11\nICHARG = 1\n', u'nsites': 4, u'space_group': 63, u'material_id': u'mp-27639', u'point_gr... | I2 Br2
1.0
5.004550 -0.203238 0.000000
-1.896906 4.635577 0.000000
0.000000 0.000000 8.816360
I Br
2 2
direct
0.500423 0.500423 0.625595 I
0.499577 0.499577 0.125595 I
0.799039 0.799039 0.375305 Br
0.200961 0.200961 0.875305 Br
| [[2.58818582, 0.49286467, -0.00012798], [0.49285469, 2.94561314, -0.00016869999999999998], [0.00012194, 0.00016658, 8.10679025]] | [[2.68977589, 0.6365975500000001, -0.00031609], [0.63658757, 3.15136773, -0.00043048], [-6.617000000000001e-05, -9.519999999999998e-05, 22.94353476]] | 2.13 | 4.55 | 9.59 | 0.981819 | false |
mp-556742 | GaS | 8 | 194 | 197.880604 | Full Formula (Ga4 S4)
Reduced Formula: GaS
abc : 3.623516 3.623516 17.402523
angles: 90.000000 90.000000 119.999999
Sites (8)
# SP a b c
--- ---- -------- -------- --------
0 Ga 0 0 0.179158
1 Ga 0 0 0.679158
2 Ga 0 0 ... | 2.01 | #\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving an... | {u'incar': u'NELM = 100\nIBRION = 8\nLWAVE = False\nSIGMA = 0.05\nMAGMOM = 8*0.6\nENCUT = 600\nISIF = 3\nEDIFF = 1.0E-6\nLEPSILON = True\nLREAL = False\nISMEAR = -5\nPREC = Accurate\nNWRITE = 3\nALGO = Fast\nISPIN = 2\nLORBIT = 11\nICHARG = 1\n', u'nsites': 8, u'space_group': 194, u'material_id': u'mp-556742', u'point_... | Ga4 S4
1.0
3.623516 0.000000 0.000000
-1.811758 3.138057 0.000000
0.000000 0.000000 17.402523
Ga S
4 4
direct
0.000000 0.000000 0.179158 Ga
0.000000 0.000000 0.679158 Ga
0.000000 0.000000 0.320842 Ga
0.000000 0.000000 0.820842 Ga
0.666667 0.333333 0.116967 S
0.333333 0.666667 0.616967 S
0.666667 0.333333 0.383033 S
0.3... | [[6.25974858, -4.0560000000000005e-05, -0.00085251], [-1.6910000000000002e-05, 6.25973488, -0.0008219999999999999], [-0.00085675, -0.00083186, 3.68990931]] | [[9.361185129999999, -0.00019326, -0.00105868], [-0.00016961, 9.3599162, -0.0010379999999999999], [-0.00106292, -0.00104786, 3.91995342]] | 2.32 | 5.4 | 7.55 | 0.877947 | true |
mp-38970 | Ga2Te3 | 10 | 9 | 331.841582 | Full Formula (Ga4 Te6)
Reduced Formula: Ga2Te3
abc : 8.572358 12.809835 7.359482
angles: 30.483284 54.041502 59.599940
Sites (10)
# SP a b c
--- ---- -------- --------- --------
0 Ga 0.121852 -0.000422 0.236548
1 Ga 0.122723 0.669077 0.258351
2 Ga 0.621... | 0.64 | #\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving an... | {u'incar': u'NELM = 100\nIBRION = 8\nLWAVE = False\nSIGMA = 0.05\nMAGMOM = 10*0.6\nENCUT = 600\nISIF = 3\nEDIFF = 1.0E-6\nLEPSILON = True\nLREAL = False\nISMEAR = -5\nPREC = Accurate\nNWRITE = 3\nALGO = Fast\nISPIN = 2\nLORBIT = 11\nICHARG = 1\n', u'nsites': 10, u'space_group': 9, u'material_id': u'mp-38970', u'point_g... | Ga4 Te6
1.0
8.572321 0.020627 0.014585
6.455859 11.063241 -0.135821
4.303907 4.874311 3.446658
Ga Te
4 6
direct
0.121852 -0.000422 0.236548 Ga
0.122723 0.669077 0.258351 Ga
0.621852 0.333755 0.235283 Ga
0.622723 0.664257 0.265582 Ga
0.984093 0.003033 0.997978 Te
0.008988 0.325304 0.028209 Te
0.508988 0.008029 0.004121 ... | [[11.64198132, -0.67152202, -0.47492155], [-0.67110234, 11.82241742, 0.38079422], [-0.47470384, 0.38078205, 11.55330024]] | [[15.45850592, -1.94108437, -1.38222473], [-1.94066469, 16.17941601, 0.960419289999999], [-1.38200702, 0.9604071200000001, 15.54342911]] | 3.42 | 11.67 | 15.73 | 1.196729 | false |
mp-570081 | CuI | 4 | 164 | 111.212819 | Full Formula (Cu2 I2)
Reduced Formula: CuI
abc : 4.155511 4.155511 7.436616
angles: 90.000000 90.000000 120.000007
Sites (4)
# SP a b c
--- ---- -------- -------- --------
0 Cu 0.333333 0.666667 0.852429
1 Cu 0 0 0.664306
2 I 0 0 ... | 1.63 | #\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving an... | {u'incar': u'NELM = 100\nIBRION = 8\nLWAVE = False\nSIGMA = 0.05\nMAGMOM = 4*0.6\nENCUT = 600\nISIF = 3\nEDIFF = 1.0E-6\nLEPSILON = True\nLREAL = False\nISMEAR = -5\nPREC = Accurate\nNWRITE = 3\nALGO = Fast\nISPIN = 2\nLORBIT = 11\nICHARG = 1\n', u'nsites': 4, u'space_group': 164, u'material_id': u'mp-570081', u'point_... | Cu2 I2
1.0
4.155511 0.000000 0.000000
-2.077756 3.598778 0.000000
0.000000 0.000000 7.436616
Cu I
2 2
direct
0.333333 0.666667 0.852429 Cu
0.000000 0.000000 0.664306 Cu
0.000000 0.000000 0.014115 I
0.333333 0.666667 0.501150 I
| [[5.7862588200000005, -1.9310000000000003e-05, -0.00068486], [0.0016301999999999998, 5.78684604, 0.0071712], [-0.00710532, 0.0016239800000000001, 4.8127680900000005]] | [[9.46901831, -0.0033513199999990004, -0.00159633], [-0.0017018099999990001, 9.44507744, 0.00716252], [-0.00801679, 0.0016152999999990002, 5.210986739999999]] | 2.34 | 5.46 | 8.04 | 0.905256 | false |
mp-27729 | ICl3 | 8 | 2 | 312.485337 | Full Formula (I2 Cl6)
Reduced Formula: ICl3
abc : 6.017291 6.238766 8.839656
angles: 71.266743 84.612240 85.566879
Sites (8)
# SP a b c
--- ---- -------- --------- --------
0 I 0.820416 1.00057 0.816436
1 I 0.179584 -0.000572 0.183564
2 Cl 0.442535 ... | 1.77 | #\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving an... | {u'incar': u'NELM = 100\nIBRION = 8\nLWAVE = False\nSIGMA = 0.05\nMAGMOM = 8*0.6\nENCUT = 600\nISIF = 3\nEDIFF = 1.0E-6\nLEPSILON = True\nLREAL = False\nISMEAR = -5\nPREC = Accurate\nNWRITE = 3\nALGO = Fast\nISPIN = 2\nLORBIT = 11\nICHARG = 1\n', u'nsites': 8, u'space_group': 2, u'material_id': u'mp-27729', u'point_gro... | I2 Cl6
1.0
5.954531 -0.160265 0.851861
0.372101 5.924336 1.919893
-0.420060 0.155048 8.828308
I Cl
2 6
direct
0.820416 1.000572 0.816436 I
0.179584 -0.000572 0.183564 I
0.442535 0.257965 0.204312 Cl
0.557465 0.742035 0.795688 Cl
0.878653 0.736160 0.124979 Cl
0.121347 0.263840 0.875021 Cl
0.208984 0.743453 0.449650 Cl
0... | [[2.861634, 0.5669094, 0.72948774], [0.56696548, 2.928612, -0.30015864000000003], [0.72950082, -0.30022966, 3.6782052800000002]] | [[4.08435504, 0.90516252, 2.20240099], [0.9052186, 3.51776621, -0.42221189000000003], [2.20241407, -0.42228291, 6.53100021]] | 1.78 | 3.16 | 4.71 | 0.673021 | false |
mp-27770 | RhCl3 | 8 | 12 | 199.144733 | Full Formula (Rh2 Cl6)
Reduced Formula: RhCl3
abc : 6.090914 6.090914 6.520899
angles: 98.957586 98.957576 119.977228
Sites (8)
# SP a b c
--- ---- -------- -------- --------
0 Rh 0.166683 0.833317 0
1 Rh 0.833317 0.166683 0
2 Cl 0.924379 0.570604 0.211... | 1.52 | #\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving an... | {u'incar': u'NELM = 100\nIBRION = 8\nLWAVE = False\nSIGMA = 0.05\nMAGMOM = 8*0.6\nENCUT = 600\nISIF = 3\nEDIFF = 1.0E-6\nLEPSILON = True\nLREAL = False\nISMEAR = -5\nPREC = Accurate\nNWRITE = 3\nALGO = Fast\nISPIN = 2\nLORBIT = 11\nICHARG = 1\n', u'nsites': 8, u'space_group': 12, u'material_id': u'mp-27770', u'point_gr... | Rh2 Cl6
1.0
6.007926 -0.000280 -1.002029
-3.252286 5.051515 -1.002029
0.058053 0.106413 6.519772
Rh Cl
2 6
direct
0.166683 0.833317 0.000000 Rh
0.833317 0.166683 0.000000 Rh
0.924379 0.570604 0.211860 Cl
0.429396 0.075621 0.788140 Cl
0.783163 0.783163 0.787697 Cl
0.216837 0.216837 0.212303 Cl
0.570604 0.924379 0.211860... | [[5.74478135, -0.12159439999999999, -0.41294042000000003], [-0.12157916, 5.58845664, -0.7559564], [-0.41296686, -0.75607888, 3.41295227]] | [[6.44789939, -0.13858007, -0.5018583], [-0.13856483, 6.26973335, -0.918859079999999], [-0.501884739999999, -0.91898156, 3.6105592]] | 2.22 | 4.92 | 5.44 | 0.735599 | false |
mp-715434 | NiO | 4 | 225 | 37.156648 | Full Formula (Ni2 O2)
Reduced Formula: NiO
abc : 2.975264 5.142196 2.975264
angles: 106.815983 120.000004 73.184015
Sites (4)
# SP a b c
--- ---- -------- -------- --------
0 Ni 0 0 0
1 Ni 0.5 0.5 0.5
2 O 0.249998 0.250006 0.7500... | 2.32 | #\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving an... | {u'incar': u'NELM = 100\nIBRION = 8\nLDAUTYPE = 2\nLWAVE = False\nSIGMA = 0.05\nLDAUPRINT = 1\nMAGMOM = 2*5 2*0.6\nLDAUL = 2 0\nLDAUJ = 0 0\nENCUT = 600\nISIF = 3\nLDAUU = 6.2 0\nEDIFF = 1.0E-6\nLEPSILON = True\nLREAL = False\nISMEAR = -5\nPREC = Accurate\nNWRITE = 3\nLDAU = True\nLMAXMIX = 4\nALGO = Fast\nISPIN = 2\nL... | Ni2 O2
1.0
0.858885 2.429293 1.487632
-2.571097 0.003929 4.453271
1.717769 -2.429293 0.000000
Ni O
2 2
direct
0.000000 0.000000 0.000000 Ni
0.500000 0.500000 0.500000 Ni
0.249998 0.250006 0.750002 O
0.750002 0.749994 0.249998 O
| [[5.07538577, -0.0017694, 0.0038912400000000002], [-0.0017457999999999998, 5.0758992, 0.00269745], [0.00388657, 0.0027037999999999997, 5.06943947]] | [[14.40932269, 0.0024305200000000002, -0.02594012], [0.00245412, 14.39270193, -0.00500018], [-0.025944790000000002, -0.004993829999999, 14.420328819999998]] | 2.25 | 5.07 | 14.41 | 1.158664 | false |
mp-11342 | GaSe | 4 | 160 | 111.866401 | Full Formula (Ga2 Se2)
Reduced Formula: GaSe
abc : 9.130311 9.130312 9.130312
angles: 24.138861 24.138855 24.138859
Sites (4)
# SP a b c
--- ---- -------- -------- --------
0 Ga 0.046663 0.046663 0.046663
1 Ga 0.95368 0.95368 0.95368
2 Se 0.757457 0.7... | 1.22 | #\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving an... | {u'incar': u'NELM = 100\nIBRION = 8\nLWAVE = False\nSIGMA = 0.05\nMAGMOM = 4*0.6\nENCUT = 600\nISIF = 3\nEDIFF = 1.0E-6\nLEPSILON = True\nLREAL = False\nISMEAR = -5\nPREC = Accurate\nNWRITE = 3\nALGO = Fast\nISPIN = 2\nLORBIT = 11\nICHARG = 1\n', u'nsites': 4, u'space_group': 160, u'material_id': u'mp-11342', u'point_g... | Ga2 Se2
1.0
3.884737 0.099338 8.262054
1.924510 3.375991 8.262054
0.166051 0.099338 9.128261
Ga Se
2 2
direct
0.046663 0.046663 0.046663 Ga
0.953680 0.953680 0.953680 Ga
0.757457 0.757457 0.757457 Se
0.576200 0.576200 0.576200 Se
| [[7.40962774, -0.09368775, -0.67163395], [-0.09364038, 7.51027312, -0.40168595], [-0.67150737, -0.40161612, 4.68478138]] | [[10.38868624, -0.182833, -1.30820622], [-0.182785629999999, 10.58536377, -0.78253039], [-1.3080796399999999, -0.7824605600000001, 5.074496030000001]] | 2.56 | 6.53 | 8.68 | 0.93852 | false |
mp-23933 | AlH3 | 8 | 167 | 68.276386 | Full Formula (Al2 H6)
Reduced Formula: AlH3
abc : 4.716128 4.716128 4.716129
angles: 56.559932 56.559929 56.559934
Sites (8)
# SP a b c
--- ---- -------- -------- --------
0 Al 0.5 0.5 0.5
1 Al 0 0 0
2 H 0.378592 0.75 0.121... | 2.2 | #\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving an... | {u'incar': u'NELM = 100\nIBRION = 8\nLWAVE = False\nSIGMA = 0.05\nMAGMOM = 8*0.6\nENCUT = 600\nISIF = 3\nEDIFF = 1.0E-6\nLEPSILON = True\nLREAL = False\nISMEAR = -5\nPREC = Accurate\nNWRITE = 3\nALGO = Fast\nISPIN = 2\nLORBIT = 11\nICHARG = 1\n', u'nsites': 8, u'space_group': 167, u'material_id': u'mp-23933', u'point_g... | Al2 H6
1.0
3.934433 -0.001251 2.600404
1.397711 3.677794 2.600404
-0.001814 -0.001251 4.716128
Al H
2 6
direct
0.500000 0.500000 0.500000 Al
0.000000 0.000000 0.000000 Al
0.378592 0.750000 0.121408 H
0.750000 0.121408 0.378592 H
0.878592 0.621408 0.250000 H
0.250000 0.878592 0.621408 H
0.621408 0.250000 0.878592 H
0.12... | [[4.4663063, 0.02818479, 0.07603674], [0.02816671, 4.44486838, 0.05241763], [0.07602562, 0.05242918, 4.56688207]] | [[11.43760632, 0.30226871, 0.81528014], [0.302250629999999, 11.207832459999999, 0.56205554], [0.81526902, 0.56206709, 12.51317386]] | 2.12 | 4.49 | 11.72 | 1.068928 | false |
mp-568690 | CdBr2 | 3 | 166 | 98.671171 | Full Formula (Cd1 Br2)
Reduced Formula: CdBr2
abc : 7.246402 7.246402 7.246402
angles: 32.679901 32.679899 32.679901
Sites (3)
# SP a b c
--- ---- -------- -------- --------
0 Cd 0 0 0
1 Br 0.742852 0.742852 0.742852
2 Br 0.257148 0.257148... | 2.88 | #\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving an... | {u'incar': u'NELM = 100\nIBRION = 8\nLWAVE = False\nSIGMA = 0.05\nMAGMOM = 3*0.6\nENCUT = 600\nISIF = 3\nEDIFF = 1.0E-6\nLEPSILON = True\nLREAL = False\nISMEAR = -5\nPREC = Accurate\nNWRITE = 3\nALGO = Fast\nISPIN = 2\nLORBIT = 11\nICHARG = 1\n', u'nsites': 3, u'space_group': 166, u'material_id': u'mp-568690', u'point_... | Cd1 Br2
1.0
4.021246 0.079821 6.027732
1.885193 3.552864 6.027732
0.129782 0.079821 7.244800
Cd Br
1 2
direct
0.000000 0.000000 0.000000 Cd
0.742852 0.742852 0.742852 Br
0.257148 0.257148 0.257148 Br
| [[3.93086883, -0.05394015, -0.2804637], [-0.05394082, 3.98540031, -0.17248456], [-0.28046282, -0.17248228000000002, 3.12177627]] | [[9.35016119, -0.33506481000000005, -1.74398966], [-0.33506548, 9.68958059, -1.07268473], [-1.74398878, -1.072682449999999, 4.31970246]] | 1.92 | 3.68 | 7.79 | 0.891537 | false |
mp-32616 | Ga2S3 | 10 | 9 | 225.008609 | Full Formula (Ga4 S6)
Reduced Formula: Ga2S3
abc : 7.544452 11.254873 6.469975
angles: 30.425337 53.975299 59.526356
Sites (10)
# SP a b c
--- ---- -------- -------- --------
0 Ga 0.002909 0.999534 0.016462
1 Ga 0.002408 0.673536 0.976173
2 Ga 0.502909 0... | 1.81 | #\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving an... | {u'incar': u'NELM = 100\nIBRION = 8\nLWAVE = False\nSIGMA = 0.05\nMAGMOM = 10*0.6\nENCUT = 600\nISIF = 3\nEDIFF = 1.0E-6\nLEPSILON = True\nLREAL = False\nISMEAR = -5\nPREC = Accurate\nNWRITE = 3\nALGO = Fast\nISPIN = 2\nLORBIT = 11\nICHARG = 1\n', u'nsites': 10, u'space_group': 9, u'material_id': u'mp-32616', u'point_g... | Ga4 S6
1.0
7.544415 0.019381 0.013704
5.683095 9.714016 -0.111756
3.788730 4.282219 3.027986
Ga S
4 6
direct
0.002909 0.999534 0.016462 Ga
0.002408 0.673536 0.976173 Ga
0.502909 0.333799 0.015064 Ga
0.502408 0.659798 0.996780 Ga
0.132420 0.996942 0.252754 S
0.120031 0.326744 0.254148 S
0.620031 0.006589 0.234381 S
0.11... | [[5.9846847499999996, -0.07353591, -0.05185908], [-0.07591301, 6.12878472, 0.09496368000000001], [-0.05403323, 0.09593365, 6.06171024]] | [[9.736582610000001, -0.94924607, -0.65305758], [-0.9516231700000001, 10.329947959999998, 0.57860769], [-0.65523173, 0.57957766, 9.88859981]] | 2.46 | 6.06 | 9.99 | 0.999565 | false |
mp-11718 | RbF | 2 | 225 | 47.25314 | Full Formula (Rb1 F1)
Reduced Formula: RbF
abc : 4.058030 4.058029 4.058030
angles: 59.999995 60.000000 60.000000
Sites (2)
# SP a b c
--- ---- --- --- ---
0 Rb 0 0 0
1 F 0.5 0.5 0.5 | 5.52 | #\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving an... | {u'incar': u'NELM = 100\nIBRION = 8\nLWAVE = False\nSIGMA = 0.05\nMAGMOM = 2*0.6\nENCUT = 600\nISIF = 3\nEDIFF = 1.0E-6\nLEPSILON = True\nLREAL = False\nISMEAR = -5\nPREC = Accurate\nNWRITE = 3\nALGO = Fast\nISPIN = 2\nLORBIT = 11\nICHARG = 1\n', u'nsites': 2, u'space_group': 225, u'material_id': u'mp-11718', u'point_g... | Rb1 F1
1.0
3.514357 0.000000 2.029015
1.171452 3.313367 2.029015
0.000000 0.000000 4.058030
Rb F
1 1
direct
0.000000 0.000000 0.000000 Rb
0.500000 0.500000 0.500000 F
| [[2.05873642, -1.259e-05, 2.48e-06], [-1.267e-05, 2.05876719, -8.8e-07], [2.47e-06, -8.599999999999999e-07, 2.05876337]] | [[7.28997606, 2.9630000000000003e-05, 0.00160779], [2.9550000000000003e-05, 7.21729755, 0.00105682], [0.00160778, 0.001056839999999, 7.289129750000001]] | 1.43 | 2.06 | 7.27 | 0.861534 | false |
mp-558134 | TlF | 8 | 39 | 187.295707 | Full Formula (Tl4 F4)
Reduced Formula: TlF
abc : 5.416211 5.474937 6.316160
angles: 90.000000 90.000000 90.000000
Sites (8)
# SP a b c
--- ---- ---- -------- --------
0 Tl 0.25 0.280977 0.255621
1 Tl 0.25 0.778666 0.74857
2 Tl 0.75 0.280977 0.744379
3 T... | 3.01 | #\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving an... | {u'incar': u'NELM = 100\nIBRION = 8\nLWAVE = False\nSIGMA = 0.05\nMAGMOM = 8*0.6\nENCUT = 600\nISIF = 3\nEDIFF = 1.0E-6\nLEPSILON = True\nLREAL = False\nISMEAR = -5\nPREC = Accurate\nNWRITE = 3\nALGO = Fast\nISPIN = 2\nLORBIT = 11\nICHARG = 1\n', u'nsites': 8, u'space_group': 39, u'material_id': u'mp-558134', u'point_g... | Tl4 F4
1.0
5.416211 0.000000 0.000000
0.000000 5.474937 0.000000
0.000000 0.000000 6.316160
Tl F
4 4
direct
0.250000 0.280977 0.255621 Tl
0.250000 0.778666 0.748570 Tl
0.750000 0.280977 0.744379 Tl
0.750000 0.778666 0.251430 Tl
0.250000 0.303286 0.649801 F
0.750000 0.801071 0.645087 F
0.250000 0.801071 0.354913 F
0.750... | [[4.04000273, -0.00032438, 0.00016283], [-5.356e-05, 4.01697776, 0.00038517], [-0.00041937, -0.00047301, 3.93179924]] | [[61.4207895, 0.00453963, -0.00840826], [0.00481045, 48.761225499999995, -0.011697589999999002], [-0.00899046, -0.012555769999999002, 8.301299700000001]] | 2 | 4 | 39.49 | 1.596487 | true |
mp-715460 | CoO | 4 | 216 | 48.452192 | Full Formula (Co2 O2)
Reduced Formula: CoO
abc : 3.261908 3.261908 5.585306
angles: 90.000009 73.021788 59.999998
Sites (4)
# SP a b c
--- ---- -------- -------- --------
0 Co 0.000808 0.999596 0.998788
1 Co 0.000795 0.499602 0.498807
2 O 0.249234 0.37... | 0.59 | #\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving an... | {u'incar': u'NELM = 100\nIBRION = 8\nLDAUTYPE = 2\nLWAVE = False\nSIGMA = 0.05\nLDAUPRINT = 1\nMAGMOM = 2*5 2*0.6\nLDAUL = 2 0\nLDAUJ = 0 0\nENCUT = 600\nISIF = 3\nLDAUU = 3.32 0\nEDIFF = 1.0E-6\nLEPSILON = True\nLREAL = False\nISMEAR = -5\nPREC = Accurate\nNWRITE = 3\nLDAU = True\nLMAXMIX = 4\nALGO = Fast\nISPIN = 2\n... | Co2 O2
1.0
2.824895 0.000000 1.630954
0.941632 2.663337 1.630954
-0.909366 -2.640522 4.836976
Co O
2 2
direct
0.000808 0.999596 0.998788 Co
0.000795 0.499602 0.498807 Co
0.249234 0.375383 0.126148 O
0.249162 0.875419 0.626257 O
| [[6.34689781, -0.00688341, -0.06748009], [0.0514192, 6.39674972, -0.03385893], [-0.04416071, -0.04761549, 6.42519805]] | [[10.40724807, -0.039356920000000004, 0.17310596], [0.01894569, 10.72888616, 0.11833512999999901], [0.19642534, 0.10457856999999901, 10.25075787]] | 2.53 | 6.39 | 10.46 | 1.019532 | false |
mp-568722 | CdBr2 | 6 | 166 | 194.653655 | Full Formula (Cd2 Br4)
Reduced Formula: CdBr2
abc : 13.772497 13.772497 13.772497
angles: 16.992983 16.992977 16.992980
Sites (6)
# SP a b c
--- ---- -------- -------- --------
0 Cd 0 0 0
1 Cd 0.5 0.5 0.5
2 Br 0.205362 0.205362 0.2... | 2.86 | #\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving an... | {u'incar': u'NELM = 100\nIBRION = 8\nLWAVE = False\nSIGMA = 0.05\nMAGMOM = 6*0.6\nENCUT = 600\nISIF = 3\nEDIFF = 1.0E-6\nLEPSILON = True\nLREAL = False\nISMEAR = -5\nPREC = Accurate\nNWRITE = 3\nALGO = Fast\nISPIN = 2\nLORBIT = 11\nICHARG = 1\n', u'nsites': 6, u'space_group': 166, u'material_id': u'mp-568722', u'point_... | Cd2 Br4
1.0
4.135314 0.067747 13.136828
2.075212 3.577557 13.136828
0.115422 0.067747 13.771847
Cd Br
2 4
direct
0.000000 0.000000 0.000000 Cd
0.500000 0.500000 0.500000 Cd
0.205362 0.205362 0.205362 Br
0.794638 0.794638 0.794638 Br
0.627972 0.627972 0.627972 Br
0.372028 0.372028 0.372028 Br
| [[4.04757896, -0.01381532, -0.14973219000000001], [-0.01381579, 4.06339938, -0.08788727], [-0.14973427, -0.08788969, 3.12309891]] | [[9.98132747, -0.09106387, -0.98385959], [-0.09106434000000001, 10.08393766, -0.57752381], [-0.98386167, -0.57752623, 3.90707528]] | 1.94 | 3.74 | 7.99 | 0.902547 | false |
mp-555410 | ZnS | 8 | 160 | 161.440402 | Full Formula (Zn4 S4)
Reduced Formula: ZnS
abc : 12.780761 12.780761 12.780762
angles: 17.318690 17.318692 17.318692
Sites (8)
# SP a b c
--- ---- -------- -------- --------
0 Zn 0.416656 0.416656 0.416656
1 Zn 3.3e-05 3.3e-05 3.3e-05
2 Zn 0.583373 0.583... | 2.06 | #\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving an... | {u'incar': u'NELM = 100\nIBRION = 8\nLWAVE = False\nSIGMA = 0.05\nMAGMOM = 8*0.6\nENCUT = 600\nISIF = 3\nEDIFF = 1.0E-6\nLEPSILON = True\nLREAL = False\nISMEAR = -5\nPREC = Accurate\nNWRITE = 3\nALGO = Fast\nISPIN = 2\nLORBIT = 11\nICHARG = 1\n', u'nsites': 8, u'space_group': 160, u'material_id': u'mp-555410', u'point_... | Zn4 S4
1.0
3.806512 0.001139 12.200751
1.860015 3.321126 12.200751
0.001942 0.001139 12.780762
Zn S
4 4
direct
0.416656 0.416656 0.416656 Zn
0.000033 0.000033 0.000033 Zn
0.583373 0.583373 0.583373 Zn
0.833322 0.833322 0.833322 Zn
0.645914 0.645914 0.645914 S
0.895842 0.895842 0.895842 S
0.479121 0.479121 0.479121 S
0.... | [[5.89432024, 3.680000000000001e-05, -0.00155464], [-0.00013535, 5.89443543, -0.0009882], [-0.00143006, -0.0007763, 5.88465718]] | [[9.13434089, 0.00378029, 0.02830951], [0.00360814, 9.12673107, 0.01707643], [0.028434090000000002, 0.01728833, 9.324829189999999]] | 2.43 | 5.89 | 9.2 | 0.963788 | false |
mp-27725 | AuI | 8 | 138 | 318.327516 | Full Formula (Au4 I4)
Reduced Formula: AuI
abc : 4.605302 4.605302 15.009214
angles: 90.000000 90.000000 90.000000
Sites (8)
# SP a b c
--- ---- ---- ---- --------
0 Au 0.5 0.5 0
1 Au 0 0.5 0.5
2 Au 0.5 0 0.5
3 Au 0 0 0
4 I 0.75 ... | 2.09 | #\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving an... | {u'incar': u'NELM = 100\nIBRION = 8\nLWAVE = False\nSIGMA = 0.05\nMAGMOM = 8*0.6\nENCUT = 600\nISIF = 3\nEDIFF = 1.0E-6\nLEPSILON = True\nLREAL = False\nISMEAR = -5\nPREC = Accurate\nNWRITE = 3\nALGO = Fast\nISPIN = 2\nLORBIT = 11\nICHARG = 1\n', u'nsites': 8, u'space_group': 138, u'material_id': u'mp-27725', u'point_g... | Au4 I4
1.0
4.605302 0.000000 0.000000
0.000000 4.605302 0.000000
0.000000 0.000000 15.009214
Au I
4 4
direct
0.500000 0.500000 0.000000 Au
0.000000 0.500000 0.500000 Au
0.500000 0.000000 0.500000 Au
0.000000 0.000000 0.000000 Au
0.750000 0.750000 0.862669 I
0.750000 0.750000 0.362669 I
0.250000 0.250000 0.637331 I
0.25... | [[4.99917409, 7.953e-05, 8.814e-05], [8.065e-05, 4.99910722, 0.00023139], [8.018000000000001e-05, 0.00023686, 4.01353708]] | [[5.57864276, 0.000502219999999, -7.131999999999999e-05], [0.00050334, 5.57892162, 0.00016203], [-7.928e-05, 0.0001675, 4.11398855]] | 2.16 | 4.67 | 5.09 | 0.706718 | true |
mp-545820 | SnO | 8 | 64 | 153.188429 | Full Formula (Sn4 O4)
Reduced Formula: SnO
abc : 3.871187 3.871218 10.221960
angles: 90.000136 89.999943 90.018512
Sites (8)
# SP a b c
--- ---- -------- -------- --------
0 Sn 0.486754 0.513246 0.735353
1 Sn 0.011654 0.988347 0.007663
2 Sn 0.513245 0.48... | 0.54 | #\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving an... | {u'incar': u'NELM = 100\nIBRION = 8\nLWAVE = False\nSIGMA = 0.05\nMAGMOM = 8*0.6\nENCUT = 600\nISIF = 3\nEDIFF = 1.0E-6\nLEPSILON = True\nLREAL = False\nISMEAR = -5\nPREC = Accurate\nNWRITE = 3\nALGO = Fast\nISPIN = 2\nLORBIT = 11\nICHARG = 1\n', u'nsites': 8, u'space_group': 64, u'material_id': u'mp-545820', u'point_g... | Sn4 O4
1.0
3.862527 0.258796 -0.000011
-0.260046 3.862474 0.000007
0.000042 -0.000040 10.221960
Sn O
4 4
direct
0.486754 0.513246 0.735353 Sn
0.011654 0.988347 0.007663 Sn
0.513245 0.486756 0.235355 Sn
0.988346 0.011653 0.507648 Sn
0.012357 0.488054 0.121500 O
0.488057 0.012358 0.621490 O
0.987641 0.511943 0.621489 O
0... | [[7.18696092, -0.00935758, 0.00082751], [-0.007336499999999999, 7.18255199, -0.00058291], [2.852e-05, -0.00041199, 6.75527503]] | [[19.30547791, -0.02351093, 0.00613235], [-0.02148985, 19.398756589999998, 0.00428198], [0.0053333600000000005, 0.0044529, 11.70472839]] | 2.65 | 7.04 | 16.8 | 1.225309 | false |
mp-27666 | IrCl3 | 8 | 12 | 202.800188 | Full Formula (Ir2 Cl6)
Reduced Formula: IrCl3
abc : 6.142373 6.142372 6.515189
angles: 98.763918 98.763913 119.979999
Sites (8)
# SP a b c
--- ---- -------- -------- --------
0 Ir 0.166678 0.833322 0
1 Ir 0.833322 0.166678 0
2 Cl 0.921369 0.567377 0.208... | 1.89 | #\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving an... | {u'incar': u'NELM = 100\nIBRION = 8\nLWAVE = False\nSIGMA = 0.05\nMAGMOM = 8*0.6\nENCUT = 600\nISIF = 3\nEDIFF = 1.0E-6\nLEPSILON = True\nLREAL = False\nISMEAR = -5\nPREC = Accurate\nNWRITE = 3\nALGO = Fast\nISPIN = 2\nLORBIT = 11\nICHARG = 1\n', u'nsites': 8, u'space_group': 12, u'material_id': u'mp-27666', u'point_gr... | Ir2 Cl6
1.0
6.059332 0.004053 -1.006588
-3.282016 5.093514 -1.006588
0.075624 0.138802 6.513271
Ir Cl
2 6
direct
0.166678 0.833322 0.000000 Ir
0.833322 0.166678 0.000000 Ir
0.921369 0.567377 0.208419 Cl
0.432623 0.078631 0.791581 Cl
0.786665 0.786665 0.791309 Cl
0.213335 0.213335 0.208691 Cl
0.567377 0.921369 0.208419 ... | [[5.14323417, -0.10435674, -0.34690136], [-0.10476285, 5.00873049, -0.6362025], [-0.34625482, -0.63627939, 3.15856896]] | [[5.64093688, -0.11795062, -0.40780338], [-0.11835673000000001, 5.4885541899999994, -0.74803911], [-0.40715684, -0.748116, 3.30589177]] | 2.11 | 4.44 | 4.81 | 0.682145 | false |
mp-27678 | Y2Cl3 | 10 | 12 | 274.915443 | Full Formula (Y4 Cl6)
Reduced Formula: Y2Cl3
abc : 3.860037 8.148978 9.603843
angles: 70.962117 78.406710 76.299785
Sites (10)
# SP a b c
--- ---- -------- -------- --------
0 Y 0.137712 0.014905 0.709671
1 Y 0.862288 0.985095 0.290329
2 Y 0.415139 0... | 0.76 | #\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving an... | {u'incar': u'NELM = 100\nIBRION = 8\nLWAVE = False\nSIGMA = 0.05\nMAGMOM = 10*0.6\nENCUT = 600\nISIF = 3\nEDIFF = 1.0E-6\nLEPSILON = True\nLREAL = False\nISMEAR = -5\nPREC = Accurate\nNWRITE = 3\nALGO = Fast\nISPIN = 2\nLORBIT = 11\nICHARG = 1\n', u'nsites': 10, u'space_group': 12, u'material_id': u'mp-27678', u'point_... | Y4 Cl6
1.0
3.781079 0.000000 0.776739
1.425582 7.572442 2.651733
-0.002574 0.008614 9.603839
Y Cl
4 6
direct
0.137712 0.014905 0.709671 Y
0.862288 0.985095 0.290329 Y
0.415139 0.218029 0.951692 Y
0.584861 0.781971 0.048308 Y
0.957116 0.347194 0.738573 Cl
0.042884 0.652806 0.261427 Cl
0.776059 0.330259 0.117623 Cl
0.223... | [[8.53143351, -0.05398591, 0.44797406], [-0.05410273, 4.62641429, 0.26508273], [0.44778444, 0.26526818, 6.443582]] | [[11.761576479999999, -0.15373647000000001, 0.09284847], [-0.15385329, 6.666267359999999, 0.75134341], [0.09265885, 0.7515288600000001, 11.18901361]] | 2.56 | 6.53 | 9.87 | 0.994317 | false |
mp-7868 | PtO2 | 6 | 186 | 81.809348 | Full Formula (Pt2 O4)
Reduced Formula: PtO2
abc : 3.164069 3.164069 9.435837
angles: 90.000000 90.000000 119.999993
Sites (6)
# SP a b c
--- ---- -------- -------- --------
0 Pt 0.666667 0.333333 0.500003
1 Pt 0.333333 0.666667 1
2 O 0 0 ... | 1.52 | #\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving an... | {u'incar': u'NELM = 100\nIBRION = 8\nLWAVE = False\nSIGMA = 0.05\nMAGMOM = 6*0.6\nENCUT = 600\nISIF = 3\nEDIFF = 1.0E-6\nLEPSILON = True\nLREAL = False\nISMEAR = -5\nPREC = Accurate\nNWRITE = 3\nALGO = Fast\nISPIN = 2\nLORBIT = 11\nICHARG = 1\n', u'nsites': 6, u'space_group': 186, u'material_id': u'mp-7868', u'point_gr... | Pt2 O4
1.0
3.164069 0.000000 0.000000
-1.582034 2.740164 0.000000
0.000000 0.000000 9.435837
Pt O
2 4
direct
0.666667 0.333333 0.500003 Pt
0.333333 0.666667 1.000003 Pt
0.000000 0.000000 0.100462 O
0.000000 0.000000 0.600462 O
0.333333 0.666667 0.399536 O
0.666667 0.333333 0.899536 O
| [[9.73292646, -2.04e-06, -0.00019938], [-5.45e-06, 9.73298318, -6.035e-05], [-0.00022494, -0.00160687, 2.84467096]] | [[12.472279, -3.8140000000000004e-05, -4.685000000000001e-05], [-4.1550000000000014e-05, 12.47574695, -0.0013847500000000001], [-7.240999999999999e-05, -0.00293127, 2.9304857]] | 2.73 | 7.44 | 9.29 | 0.968016 | false |
mp-15668 | NaSe | 8 | 194 | 208.654071 | Full Formula (Na4 Se4)
Reduced Formula: NaSe
abc : 4.725727 4.725728 10.788447
angles: 90.000000 90.000000 120.000003
Sites (8)
# SP a b c
--- ---- -------- -------- --------
0 Na 0 0 0
1 Na 0 0 0.5
2 Na 0.333333 0.666667 0.25... | 0.48 | #\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving an... | {u'incar': u'NELM = 100\nIBRION = 8\nLWAVE = False\nSIGMA = 0.05\nMAGMOM = 8*0.6\nENCUT = 600\nISIF = 3\nEDIFF = 1.0E-6\nLEPSILON = True\nLREAL = False\nISMEAR = -5\nPREC = Accurate\nNWRITE = 3\nALGO = Fast\nISPIN = 2\nLORBIT = 11\nICHARG = 1\n', u'nsites': 8, u'space_group': 194, u'material_id': u'mp-15668', u'point_g... | Na4 Se4
1.0
4.725727 0.000000 0.000000
-2.362864 4.092600 0.000000
0.000000 0.000000 10.788447
Na Se
4 4
direct
0.000000 0.000000 0.000000 Na
0.000000 0.000000 0.500000 Na
0.333333 0.666667 0.250000 Na
0.666667 0.333333 0.750000 Na
0.333333 0.666667 0.635272 Se
0.666667 0.333333 0.135272 Se
0.666667 0.333333 0.364728 S... | [[5.49552327, -0.0009743999999999999, 0.00052334], [-0.00090993, 5.49536578, 0.0005116], [0.00061095, 0.00055363, 7.83838152]] | [[8.55895825, -0.0007917200000000001, 0.00066047], [-0.00072725, 8.55939242, 0.00021129], [0.0007480799999990001, 0.00025332, 13.79124959]] | 2.51 | 6.28 | 10.3 | 1.012837 | false |
mp-11674 | Al2Se3 | 10 | 9 | 260.866412 | Full Formula (Al4 Se6)
Reduced Formula: Al2Se3
abc : 6.846805 6.890179 7.435106
angles: 116.565801 90.000000 119.791973
Sites (10)
# SP a b c
--- ---- -------- -------- --------
0 Al 0.637738 0.082478 0.12941
1 Al 0.44474 0.082478 0.62941
2 Al 0.264797 0... | 1.8 | #\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving an... | {u'incar': u'NELM = 100\nIBRION = 8\nLWAVE = False\nSIGMA = 0.05\nMAGMOM = 10*0.6\nENCUT = 600\nISIF = 3\nEDIFF = 1.0E-6\nLEPSILON = True\nLREAL = False\nISMEAR = -5\nPREC = Accurate\nNWRITE = 3\nALGO = Fast\nISPIN = 2\nLORBIT = 11\nICHARG = 1\n', u'nsites': 10, u'space_group': 9, u'material_id': u'mp-11674', u'point_g... | Al4 Se6
1.0
6.846805 0.000000 0.000000
-3.423402 5.129679 -3.072667
0.000000 -0.012755 7.435095
Al Se
4 6
direct
0.637738 0.082478 0.129410 Al
0.444740 0.082478 0.629410 Al
0.264797 0.400778 0.116548 Al
0.135980 0.400778 0.616548 Al
0.908975 0.996951 0.986712 Se
0.087976 0.996951 0.486712 Se
0.585178 0.343338 0.014903 ... | [[5.9115374, 0.00011333, 0.00036595000000000003], [-0.00011329000000000001, 5.76121486, 0.07487959999999999], [-0.00036583, 0.07541125, 6.10273205]] | [[8.565750770000001, -0.00037785, 0.00106091], [-0.00060447, 7.9277748599999995, 0.50375597], [0.00032913, 0.50428762, 11.5705343]] | 2.43 | 5.93 | 9.35 | 0.970812 | false |
mp-23222 | Li3Bi | 4 | 225 | 76.440284 | Full Formula (Li3 Bi1)
Reduced Formula: Li3Bi
abc : 4.763715 4.763715 4.763715
angles: 60.000005 60.000004 60.000004
Sites (4)
# SP a b c
--- ---- ---- ---- ----
0 Li 0.75 0.75 0.75
1 Li 0.5 0.5 0.5
2 Li 0.25 0.25 0.25
3 Bi 0 0 0 | 0.34 | #\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving an... | {u'incar': u'NELM = 100\nIBRION = 8\nLWAVE = False\nSIGMA = 0.05\nMAGMOM = 4*0.6\nENCUT = 600\nISIF = 3\nEDIFF = 1.0E-6\nLEPSILON = True\nLREAL = False\nISMEAR = -5\nPREC = Accurate\nNWRITE = 3\nALGO = Fast\nISPIN = 2\nLORBIT = 11\nICHARG = 1\n', u'nsites': 4, u'space_group': 225, u'material_id': u'mp-23222', u'point_g... | Li3 Bi1
1.0
4.125498 0.000000 2.381857
1.375166 3.889557 2.381857
0.000000 0.000000 4.763715
Li Bi
3 1
direct
0.750000 0.750000 0.750000 Li
0.500000 0.500000 0.500000 Li
0.250000 0.250000 0.250000 Li
0.000000 0.000000 0.000000 Bi
| [[13.77710493, 4.6870000000000004e-05, -8.147e-05], [5.5620000000000006e-05, 13.77685804, -3.03e-05], [-8.114000000000001e-05, -3.147e-05, 13.77637218]] | [[27.40267236, -0.00037763, 0.00265905], [-0.00036888000000000003, 27.4078184, 0.00184808], [0.0026593800000000003, 0.00184691, 27.41494456]] | 3.71 | 13.78 | 27.41 | 1.437909 | false |
mp-7904 | CdP4 | 10 | 14 | 211.193719 | Full Formula (Cd2 P8)
Reduced Formula: CdP4
abc : 5.203508 5.332018 7.709394
angles: 99.121634 90.000000 90.000000
Sites (10)
# SP a b c
--- ---- -------- -------- --------
0 Cd 0.5 0 0.5
1 Cd 0 0 0
2 P 0.601287 0.600614 0.89... | 0.65 | #\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving an... | {u'incar': u'NELM = 100\nIBRION = 8\nLWAVE = False\nSIGMA = 0.05\nMAGMOM = 10*0.6\nENCUT = 600\nISIF = 3\nEDIFF = 1.0E-6\nLEPSILON = True\nLREAL = False\nISMEAR = -5\nPREC = Accurate\nNWRITE = 3\nALGO = Fast\nISPIN = 2\nLORBIT = 11\nICHARG = 1\n', u'nsites': 10, u'space_group': 14, u'material_id': u'mp-7904', u'point_g... | Cd2 P8
1.0
5.203508 0.000000 0.000000
0.000000 5.262414 -0.858730
0.000000 0.019686 7.709369
Cd P
2 8
direct
0.500000 0.000000 0.500000 Cd
0.000000 0.000000 0.000000 Cd
0.601287 0.600614 0.899368 P
0.101287 0.399386 0.600632 P
0.287276 0.737064 0.747925 P
0.787276 0.262936 0.752075 P
0.712724 0.262936 0.252075 P
0.2127... | [[13.68222441, -0.0017349800000000001, 0.00094677], [0.0017473200000000001, 11.56327754, -0.45802645000000003], [-0.0008784600000000001, -0.45802525, 13.22028186]] | [[27.439985489999998, -0.02080438, 0.0005964], [-0.01732208, 28.92912442, -1.75798081], [-0.00122883, -1.75797961, 19.10481609]] | 3.58 | 12.82 | 25.16 | 1.400711 | false |
mp-11713 | SiC | 10 | 160 | 104.962271 | Full Formula (Si5 C5)
Reduced Formula: SiC
abc : 12.780090 12.780090 12.780089
angles: 13.908591 13.908596 13.908591
Sites (10)
# SP a b c
--- ---- -------- -------- --------
0 Si 0.916658 0.916658 0.916658
1 Si 0.650009 0.650009 0.650009
2 Si 0.450045 0.4... | 1.95 | #\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving an... | {u'incar': u'NELM = 100\nIBRION = 8\nLWAVE = False\nSIGMA = 0.05\nMAGMOM = 10*0.6\nENCUT = 600\nISIF = 3\nEDIFF = 1.0E-6\nLEPSILON = True\nLREAL = False\nISMEAR = -5\nPREC = Accurate\nNWRITE = 3\nALGO = Fast\nISPIN = 2\nLORBIT = 11\nICHARG = 1\n', u'nsites': 10, u'space_group': 160, u'material_id': u'mp-11713', u'point... | Si5 C5
1.0
3.071868 -0.000077 12.405415
1.513019 2.673414 12.405415
-0.000133 -0.000077 12.780089
Si C
5 5
direct
0.916658 0.916658 0.916658 Si
0.650009 0.650009 0.650009 Si
0.450045 0.450045 0.450045 Si
0.183405 0.183405 0.183405 Si
0.050042 0.050042 0.050042 Si
0.866645 0.866645 0.866645 C
0.599852 0.599852 0.599852 ... | [[7.1324049, 0.00126823, 0.01784101], [0.0012718, 7.13094537, 0.01040972], [0.01786847, 0.01040653, 7.27646888]] | [[10.455888810000001, 0.0038775100000000002, 0.052434930000000005], [0.0038810800000000003, 10.45082977, 0.03046439], [0.05246239, 0.030461199999999997, 10.87736767]] | 2.68 | 7.18 | 10.59 | 1.024896 | false |
mp-15556 | Rb2As3 | 10 | 69 | 373.595575 | Full Formula (Rb4 As6)
Reduced Formula: Rb2As3
abc : 6.949076 6.949077 9.065923
angles: 110.180830 110.180828 95.730622
Sites (10)
# SP a b c
--- ---- -------- -------- --------
0 Rb 0.75 0.25 0.5
1 Rb 0.25 0.75 0.5
2 Rb 0.261641 0.738359 ... | 0.4 | #\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving an... | {u'incar': u'NELM = 100\nIBRION = 8\nLWAVE = False\nSIGMA = 0.05\nMAGMOM = 10*0.6\nENCUT = 600\nISIF = 3\nEDIFF = 1.0E-6\nLEPSILON = True\nLREAL = False\nISMEAR = -5\nPREC = Accurate\nNWRITE = 3\nALGO = Fast\nISPIN = 2\nLORBIT = 11\nICHARG = 1\n', u'nsites': 10, u'space_group': 69, u'material_id': u'mp-15556', u'point_... | Rb4 As6
1.0
6.517823 -0.018212 -2.409837
-1.613131 6.315074 -2.409837
0.017455 0.022409 9.065879
Rb As
4 6
direct
0.750000 0.250000 0.500000 Rb
0.250000 0.750000 0.500000 Rb
0.261641 0.738359 0.000000 Rb
0.738359 0.261641 0.000000 Rb
0.696931 0.696931 0.844131 As
0.852799 0.852799 0.155869 As
0.303069 0.303069 0.155869... | [[5.15081628, 0.67302687, -0.045228950000000004], [0.67302001, 5.4909767800000004, -0.05835991], [-0.04522537, -0.058381260000000004, 5.93456639]] | [[8.15665708, 1.4872429999999999, 0.10472709000000001], [1.48723614, 8.90587261, 0.13441335000000001], [0.10473067000000001, 0.13439199999999998, 10.23644162]] | 2.35 | 5.53 | 9.1 | 0.959041 | false |
mp-15951 | BeF2 | 9 | 152 | 105.355156 | Full Formula (Be3 F6)
Reduced Formula: BeF2
abc : 4.808038 4.808038 5.262467
angles: 90.000000 90.000000 120.000000
Sites (9)
# SP a b c
--- ---- -------- -------- --------
0 Be 0.471623 0 0.333333
1 Be 0 0.471623 0.666667
2 Be 0.528377 0.5... | 8.32 | #\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving an... | {u'incar': u'NELM = 100\nIBRION = 8\nLWAVE = False\nSIGMA = 0.05\nMAGMOM = 9*0.6\nENCUT = 600\nISIF = 3\nEDIFF = 1.0E-6\nLEPSILON = True\nLREAL = False\nISMEAR = -5\nPREC = Accurate\nNWRITE = 3\nALGO = Fast\nISPIN = 2\nLORBIT = 11\nICHARG = 1\n', u'nsites': 9, u'space_group': 152, u'material_id': u'mp-15951', u'point_g... | Be3 F6
1.0
4.808038 0.000000 0.000000
-2.404019 4.163883 0.000000
0.000000 0.000000 5.262467
Be F
3 6
direct
0.471623 0.000000 0.333333 Be
0.000000 0.471623 0.666667 Be
0.528377 0.528377 0.000000 Be
0.416450 0.264261 0.210832 F
0.735739 0.152189 0.544165 F
0.847811 0.583550 0.877499 F
0.152189 0.735739 0.455835 F
0.583... | [[1.79716798, 8.9e-07, -2.287e-05], [4.56e-06, 1.79715175, -6.269999999999999e-06], [2.08e-05, 2.0599999999999998e-06, 1.80533199]] | [[3.45066022, -9.913000000000001e-05, -0.000320019999999], [-9.546e-05, 3.45095199, -0.00015557], [-0.000276349999999, -0.00014724, 3.56990226]] | 1.34 | 1.8 | 3.49 | 0.542825 | false |
mp-15622 | HfSe3 | 8 | 11 | 207.118611 | Full Formula (Hf2 Se6)
Reduced Formula: HfSe3
abc : 3.749518 5.448196 10.198177
angles: 83.819594 90.000000 90.000000
Sites (8)
# SP a b c
--- ---- ---- -------- --------
0 Hf 0.25 0.72059 0.646032
1 Hf 0.75 0.27941 0.353968
2 Se 0.25 0.092428 0.194621
... | 0.32 | #\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving an... | {u'incar': u'NELM = 100\nIBRION = 8\nLWAVE = False\nSIGMA = 0.05\nMAGMOM = 8*0.6\nENCUT = 600\nISIF = 3\nEDIFF = 1.0E-6\nLEPSILON = True\nLREAL = False\nISMEAR = -5\nPREC = Accurate\nNWRITE = 3\nALGO = Fast\nISPIN = 2\nLORBIT = 11\nICHARG = 1\n', u'nsites': 8, u'space_group': 11, u'material_id': u'mp-15622', u'point_gr... | Hf2 Se6
1.0
3.749518 0.000000 0.000000
0.000000 5.447924 -0.054414
0.000000 1.199137 10.127432
Hf Se
2 6
direct
0.250000 0.720590 0.646032 Hf
0.750000 0.279410 0.353968 Hf
0.250000 0.092428 0.194621 Se
0.750000 0.907572 0.805379 Se
0.750000 0.759897 0.450570 Se
0.250000 0.240103 0.549430 Se
0.750000 0.469040 0.805244 S... | [[10.50492893, 2.3e-05, 9.119999999999999e-06], [2.4770000000000002e-05, 13.15558268, -0.08505364], [1.913e-05, -0.08515193, 4.98327368]] | [[17.97299991, 7.27e-05, 1.384e-05], [7.447000000000001e-05, 15.91333094, -0.09279657000000001], [2.385e-05, -0.09289486, 5.2225551]] | 3.09 | 9.55 | 13.04 | 1.115278 | false |
mp-7548 | BaSe3 | 8 | 113 | 236.713929 | Full Formula (Ba2 Se6)
Reduced Formula: BaSe3
abc : 4.298563 7.420792 7.420792
angles: 90.000000 90.000000 90.000000
Sites (8)
# SP a b c
--- ---- -------- -------- --------
0 Ba 0 0.5 0.5
1 Ba 0 0 0
2 Se 0.486987 0.808151 0.3... | 0.93 | #\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving an... | {u'incar': u'NELM = 100\nIBRION = 8\nLWAVE = False\nSIGMA = 0.05\nMAGMOM = 8*0.6\nENCUT = 600\nISIF = 3\nEDIFF = 1.0E-6\nLEPSILON = True\nLREAL = False\nISMEAR = -5\nPREC = Accurate\nNWRITE = 3\nALGO = Fast\nISPIN = 2\nLORBIT = 11\nICHARG = 1\n', u'nsites': 8, u'space_group': 113, u'material_id': u'mp-7548', u'point_gr... | Ba2 Se6
1.0
4.298563 0.000000 0.000000
0.000000 7.420792 0.000000
0.000000 0.000000 7.420792
Ba Se
2 6
direct
0.000000 0.500000 0.500000 Ba
0.000000 0.000000 0.000000 Ba
0.486987 0.808151 0.308151 Se
0.513013 0.308151 0.191849 Se
0.178669 0.000000 0.500000 Se
0.821331 0.500000 0.000000 Se
0.486987 0.191849 0.691849 Se
... | [[7.82248835, -0.00059511, -0.00146259], [0.00059557, 8.33846003, 0.00110255], [0.0014623, -0.00110017, 8.33846666]] | [[14.81983254, 0.00206844, 0.0030424700000000002], [0.0032591200000000003, 17.1122729, 0.00176356], [0.0059673600000000005, -0.00043915999999900006, 17.109045090000002]] | 2.86 | 8.17 | 16.35 | 1.213518 | false |
mp-559550 | SiO2 | 18 | 148 | 328.266186 | Full Formula (Si6 O12)
Reduced Formula: SiO2
abc : 7.653260 7.653261 7.653261
angles: 110.712373 110.712368 110.712364
Sites (18)
# SP a b c
--- ---- -------- -------- --------
0 Si 0.214485 0.729739 0.943101
1 Si 0.729739 0.943101 0.214485
2 Si 0.785515 0... | 5.61 | #\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving an... | {u'incar': u'NELM = 100\nIBRION = 8\nLWAVE = False\nSIGMA = 0.05\nMAGMOM = 18*0.6\nENCUT = 600\nISIF = 3\nEDIFF = 1.0E-6\nLEPSILON = True\nLREAL = False\nISMEAR = -5\nPREC = Accurate\nNWRITE = 3\nALGO = Fast\nISPIN = 2\nLORBIT = 11\nICHARG = 1\n', u'nsites': 18, u'space_group': 148, u'material_id': u'mp-559550', u'poin... | Si6 O12
1.0
7.158963 -0.001833 -2.705853
-3.914861 5.993715 -2.705853
-0.000992 -0.001833 7.653261
Si O
6 12
direct
0.214485 0.729739 0.943101 Si
0.729739 0.943101 0.214485 Si
0.785515 0.270261 0.056899 Si
0.270261 0.056899 0.785515 Si
0.943101 0.214485 0.729739 Si
0.056899 0.785515 0.270261 Si
0.536986 0.223546 0.9705... | [[2.00048283, -0.01167052, -0.00417682], [-0.01164509, 1.98536752, -0.00778697], [-0.0045011800000000005, -0.00839622, 2.00377838]] | [[3.42580623, -0.10272104, -0.03805749], [-0.10269560999999901, 3.29210226, -0.0704019], [-0.03838185, -0.07101115, 3.45490393]] | 1.41 | 2 | 3.39 | 0.5302 | false |
mp-1581 | As2O3 | 20 | 14 | 378.967549 | Full Formula (As8 O12)
Reduced Formula: As2O3
abc : 4.685408 8.309769 9.902232
angles: 100.594648 90.000000 90.000000
Sites (20)
# SP a b c
--- ---- -------- -------- --------
0 As 0.180467 0.315675 0.862777
1 As 0.680467 0.184325 0.637223
2 As 0.819533 ... | 3.62 | #\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving an... | {u'incar': u'NELM = 100\nIBRION = 8\nLWAVE = False\nSIGMA = 0.05\nMAGMOM = 20*0.6\nENCUT = 600\nISIF = 3\nEDIFF = 1.0E-6\nLEPSILON = True\nLREAL = False\nISMEAR = -5\nPREC = Accurate\nNWRITE = 3\nALGO = Fast\nISPIN = 2\nLORBIT = 11\nICHARG = 1\n', u'nsites': 20, u'space_group': 14, u'material_id': u'mp-1581', u'point_g... | As8 O12
1.0
4.685408 0.000000 0.000000
0.000000 8.146105 -1.641110
0.000000 0.137508 9.901277
As O
8 12
direct
0.180467 0.315675 0.862777 As
0.680467 0.184325 0.637223 As
0.819533 0.684325 0.137223 As
0.319533 0.815675 0.362777 As
0.638685 0.881093 0.797531 As
0.138685 0.618907 0.702469 As
0.361315 0.118907 0.202469 As... | [[3.68926153, 3.697000000000001e-05, -5.9250000000000004e-05], [7.5e-07, 3.63183179, -0.22907987], [-8.099999999999999e-06, -0.22907928, 2.90927384]] | [[7.41172585, 0.00349146, -0.004186840000000001], [0.00345524, 7.865790950000001, -0.86460271], [-0.00413569, -0.86460212, 4.42126696]] | 1.85 | 3.41 | 6.57 | 0.817565 | false |
mp-502 | As4S5 | 18 | 11 | 553.16116 | Full Formula (As8 S10)
Reduced Formula: As4S5
abc : 8.093876 8.261837 8.477349
angles: 90.000000 90.000000 102.632050
Sites (18)
# SP a b c
--- ---- -------- -------- --------
0 As 0.737527 0.388376 0.019395
1 As 0.262473 0.611624 0.519395
2 As 0.262473 ... | 1.99 | #\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving an... | {u'incar': u'NELM = 100\nIBRION = 8\nLWAVE = False\nSIGMA = 0.05\nMAGMOM = 18*0.6\nENCUT = 600\nISIF = 3\nEDIFF = 1.0E-6\nLEPSILON = True\nLREAL = False\nISMEAR = -5\nPREC = Accurate\nNWRITE = 3\nALGO = Fast\nISPIN = 2\nLORBIT = 11\nICHARG = 1\n', u'nsites': 18, u'space_group': 11, u'material_id': u'mp-502', u'point_gr... | As8 S10
1.0
8.093786 -0.038247 0.000000
-1.768658 8.070304 0.000000
0.000000 0.000000 8.477349
As S
8 10
direct
0.737527 0.388376 0.019395 As
0.262473 0.611624 0.519395 As
0.262473 0.611624 0.980605 As
0.737527 0.388376 0.480605 As
0.529356 0.951775 0.750000 As
0.470644 0.048225 0.250000 As
0.217267 0.977639 0.750000 A... | [[3.8403781500000003, 0.21518912, -0.00030296], [0.21528095, 4.59789552, 0.00032537], [0.00013662, -0.00035416, 4.89729042]] | [[4.07768635, 0.33689084, -0.00034953], [0.33698267, 5.15837829, 0.00035516000000000004], [9.005000000000002e-05, -0.00032437, 7.116991860000001]] | 2.11 | 4.45 | 5.45 | 0.736397 | false |
mp-15661 | Sc4C3 | 14 | 220 | 188.682785 | Full Formula (Sc8 C6)
Reduced Formula: Sc4C3
abc : 6.258228 6.258228 6.258228
angles: 109.471220 109.471220 109.471220
Sites (14)
# SP a b c
--- ---- -------- -------- --------
0 Sc 0.401432 0.5 0
1 Sc 0.598568 0.598568 0.598568
2 Sc 0.5 0 ... | 0.33 | #\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving an... | {u'incar': u'NELM = 100\nIBRION = 8\nLWAVE = False\nSIGMA = 0.05\nMAGMOM = 14*0.6\nENCUT = 600\nISIF = 3\nEDIFF = 1.0E-6\nLEPSILON = True\nLREAL = False\nISMEAR = -5\nPREC = Accurate\nNWRITE = 3\nALGO = Fast\nISPIN = 2\nLORBIT = 11\nICHARG = 1\n', u'nsites': 14, u'space_group': 220, u'material_id': u'mp-15661', u'point... | Sc8 C6
1.0
5.900314 0.000000 -2.086076
-2.950157 5.109822 -2.086076
0.000000 0.000000 6.258228
Sc C
8 6
direct
0.401432 0.500000 0.000000 Sc
0.598568 0.598568 0.598568 Sc
0.500000 0.000000 0.401432 Sc
0.000000 0.401432 0.500000 Sc
0.500000 0.000000 0.901432 Sc
0.000000 0.901432 0.500000 Sc
0.901432 0.500000 0.000000 Sc... | [[28.67322062, 0.0013357999999999998, -0.00096734], [-0.00160013, 28.67313973, 0.00277756], [0.00065052, -0.00296829, 28.67298605]] | [[76.66351921, -0.09045086000000001, -0.031527059999999], [-0.09338679000000001, 76.75198239, -0.05267956], [-0.029909199999999, -0.058425410000000004, 76.75406623]] | 5.35 | 28.67 | 76.72 | 1.884909 | false |
mp-15649 | As2Ir | 12 | 14 | 217.34299 | Full Formula (As8 Ir4)
Reduced Formula: As2Ir
abc : 6.143482 6.151882 6.248673
angles: 90.000000 113.028200 90.000000
Sites (12)
# SP a b c
--- ---- -------- -------- --------
0 As 0.154005 0.873101 0.874871
1 As 0.845995 0.373101 0.625129
2 As 0.845995 ... | 0.81 | #\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving an... | {u'incar': u'NELM = 100\nIBRION = 8\nLWAVE = False\nSIGMA = 0.05\nMAGMOM = 12*0.6\nENCUT = 600\nISIF = 3\nEDIFF = 1.0E-6\nLEPSILON = True\nLREAL = False\nISMEAR = -5\nPREC = Accurate\nNWRITE = 3\nALGO = Fast\nISPIN = 2\nLORBIT = 11\nICHARG = 1\n', u'nsites': 12, u'space_group': 14, u'material_id': u'mp-15649', u'point_... | As8 Ir4
1.0
5.650425 0.000000 -2.411445
0.000000 6.151882 0.000000
0.009079 0.000000 6.248666
As Ir
8 4
direct
0.154005 0.873101 0.874871 As
0.845995 0.373101 0.625129 As
0.845995 0.126899 0.125129 As
0.154005 0.626899 0.374871 As
0.338479 0.370347 0.184531 As
0.661521 0.870347 0.315469 As
0.661521 0.629653 0.815469 As... | [[20.10708385, -0.00045513, -0.23621029999999998], [0.00037227, 23.598411, -0.00048796], [-0.23602051000000002, 0.00057718, 20.36823339]] | [[27.81939903, 0.0033273, 0.05010726], [0.0041547, 30.8339802, -0.004069140000000001], [0.05029705, -0.0030039999999999997, 28.06428617]] | 4.62 | 21.36 | 28.91 | 1.461048 | false |
mp-567907 | P3N5 | 16 | 15 | 200.914089 | Full Formula (P6 N10)
Reduced Formula: P3N5
abc : 5.043864 5.043864 8.833430
angles: 100.783346 101.708377 108.477878
Sites (16)
# SP a b c
--- ---- -------- -------- --------
0 P 0.231977 0.481977 0.75
1 P 0.374998 0.662189 0.444698
2 P 0.28251 0.0697... | 3.55 | #\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving an... | {u'incar': u'NELM = 100\nIBRION = 8\nLWAVE = False\nSIGMA = 0.05\nMAGMOM = 16*0.6\nENCUT = 600\nISIF = 3\nEDIFF = 1.0E-6\nLEPSILON = True\nLREAL = False\nISMEAR = -5\nPREC = Accurate\nNWRITE = 3\nALGO = Fast\nISPIN = 2\nLORBIT = 11\nICHARG = 1\n', u'nsites': 16, u'space_group': 15, u'material_id': u'mp-567907', u'point... | P6 N10
1.0
4.939662 0.004697 -1.019942
-1.832042 4.603163 -0.946086
-0.006461 0.002034 8.833427
P N
6 10
direct
0.231977 0.481977 0.750000 P
0.374998 0.662189 0.444698 P
0.282510 0.069700 0.944698 P
0.625002 0.337811 0.555302 P
0.717490 0.930300 0.055302 P
0.768023 0.518023 0.250000 P
0.611136 0.500756 0.400257 N
0.300... | [[4.17366084, -0.04662068, 0.15767681], [-0.04662423, 3.97312861, -0.14808281], [0.15766101, -0.14807614, 3.90694216]] | [[8.33158997, 0.031812850000000004, 0.41130607], [0.0318093, 8.01472621, -0.19355873], [0.41129027, -0.19355206, 8.31678528]] | 2 | 4.02 | 8.22 | 0.914872 | false |
mp-14289 | Ba3P4 | 14 | 43 | 431.699048 | Full Formula (Ba6 P8)
Reduced Formula: Ba3P4
abc : 6.239872 8.132182 9.726358
angles: 82.930984 71.290428 67.439856
Sites (14)
# SP a b c
--- ---- -------- -------- --------
0 Ba 0.591532 0.990879 0.337174
1 Ba 0.919585 0.009121 0.662826
2 Ba 0.332411 0... | 0.48 | #\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving an... | {u'incar': u'NELM = 100\nIBRION = 8\nLWAVE = False\nSIGMA = 0.05\nMAGMOM = 14*0.6\nENCUT = 600\nISIF = 3\nEDIFF = 1.0E-6\nLEPSILON = True\nLREAL = False\nISMEAR = -5\nPREC = Accurate\nNWRITE = 3\nALGO = Fast\nISPIN = 2\nLORBIT = 11\nICHARG = 1\n', u'nsites': 14, u'space_group': 43, u'material_id': u'mp-14289', u'point_... | Ba6 P8
1.0
5.912687 0.000000 1.994024
2.956344 7.509886 0.997012
0.012418 0.000000 9.726350
Ba P
6 8
direct
0.591532 0.990879 0.337174 Ba
0.919585 0.009121 0.662826 Ba
0.332411 0.509121 0.837174 Ba
0.678706 0.490879 0.162826 Ba
0.003619 0.500000 0.500000 Ba
0.253619 0.000000 0.000000 Ba
0.420115 0.655500 0.493915 P
0.5... | [[8.57799096, 0.00132172, -0.45465199], [-0.00057679, 10.89808046, 0.00027845], [-0.4652754, -5.4e-07, 9.78645446]] | [[15.76666728, 0.00015602999999900002, -2.22319572], [-0.00174248, 20.86551997, 0.0017847], [-2.23381913, 0.00150571, 21.65861177]] | 3.12 | 9.75 | 19.43 | 1.288473 | false |
mp-16031 | Sn3N4 | 14 | 227 | 191.041408 | Full Formula (Sn6 N8)
Reduced Formula: Sn3N4
abc : 6.464687 6.464687 6.464687
angles: 59.999996 59.999995 60.000001
Sites (14)
# SP a b c
--- ---- -------- -------- --------
0 Sn 0.5 0 0.5
1 Sn 0 0.5 0.5
2 Sn 0.5 0.5 0... | 0.23 | #\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving an... | {u'incar': u'NELM = 100\nIBRION = 8\nLWAVE = False\nSIGMA = 0.05\nMAGMOM = 14*0.6\nENCUT = 600\nISIF = 3\nEDIFF = 1.0E-6\nLEPSILON = True\nLREAL = False\nISMEAR = -5\nPREC = Accurate\nNWRITE = 3\nALGO = Fast\nISPIN = 2\nLORBIT = 11\nICHARG = 1\n', u'nsites': 14, u'space_group': 227, u'material_id': u'mp-16031', u'point... | Sn6 N8
1.0
5.598583 0.000000 3.232344
1.866194 5.278395 3.232344
0.000000 0.000000 6.464687
Sn N
6 8
direct
0.500000 0.000000 0.500000 Sn
0.000000 0.500000 0.500000 Sn
0.500000 0.500000 0.000000 Sn
0.500000 0.500000 0.500000 Sn
0.875000 0.875000 0.875000 Sn
0.125000 0.125000 0.125000 Sn
0.740935 0.740935 0.740935 N
0.2... | [[9.55638592, 0.00017776, -0.00074467], [0.0001269, 9.55627509, -0.00029833], [-0.00072256, -0.00034646, 9.55486752]] | [[18.37778956, 0.00029217, -0.00070816], [0.00024131, 18.38481199, -0.00047585], [-0.00068605, -0.0005239800000000001, 18.37165236]] | 3.09 | 9.56 | 18.38 | 1.264346 | false |
mp-1247 | Sb2Ir | 12 | 14 | 273.845771 | Full Formula (Sb8 Ir4)
Reduced Formula: Sb2Ir
abc : 6.639613 6.693588 6.794752
angles: 114.927750 90.000000 90.000000
Sites (12)
# SP a b c
--- ---- -------- -------- --------
0 Sb 0.134971 0.850927 0.121161
1 Sb 0.634971 0.149073 0.378839
2 Sb 0.865029 ... | 0.49 | #\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving an... | {u'incar': u'NELM = 100\nIBRION = 8\nLWAVE = False\nSIGMA = 0.05\nMAGMOM = 12*0.6\nENCUT = 600\nISIF = 3\nEDIFF = 1.0E-6\nLEPSILON = True\nLREAL = False\nISMEAR = -5\nPREC = Accurate\nNWRITE = 3\nALGO = Fast\nISPIN = 2\nLORBIT = 11\nICHARG = 1\n', u'nsites': 12, u'space_group': 14, u'material_id': u'mp-1247', u'point_g... | Sb8 Ir4
1.0
6.639613 0.000000 0.000000
0.000000 6.064427 -2.833169
0.000000 0.013426 6.794739
Sb Ir
8 4
direct
0.134971 0.850927 0.121161 Sb
0.634971 0.149073 0.378839 Sb
0.865029 0.149073 0.878839 Sb
0.365029 0.850927 0.621161 Sb
0.637446 0.655394 0.821298 Sb
0.137446 0.344606 0.678702 Sb
0.362554 0.344606 0.178702 Sb... | [[27.28297302, -0.00035185, -0.00046295], [0.00010153, 23.32667155, -0.80676925], [0.00055267, -0.80678618, 23.97021689]] | [[37.42100473, 0.00052901, -0.00210295], [0.00098239, 32.84105162, -0.45887603], [-0.00108733, -0.45889296, 33.5951828]] | 4.99 | 24.86 | 34.62 | 1.539327 | false |
mp-558380 | Cr2F5 | 14 | 15 | 191.599724 | Full Formula (Cr4 F10)
Reduced Formula: Cr2F5
abc : 5.534123 5.534123 7.312596
angles: 68.035217 68.035221 87.064735
Sites (14)
# SP a b c
--- ---- -------- -------- --------
0 Cr 0 0 0.5
1 Cr 0.5 0.5 0
2 Cr 0.5 0.5 0.... | 1.47 | #\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving an... | {u'incar': u'NELM = 100\nIBRION = 8\nLDAUTYPE = 2\nLWAVE = False\nSIGMA = 0.05\nLDAUPRINT = 1\nMAGMOM = 4*5 10*0.6\nLDAUL = 2 0\nLDAUJ = 0 0\nENCUT = 600\nISIF = 3\nLDAUU = 3.7 0\nEDIFF = 1.0E-6\nLEPSILON = True\nLREAL = False\nISMEAR = -5\nPREC = Accurate\nNWRITE = 3\nLDAU = True\nLMAXMIX = 4\nALGO = Fast\nISPIN = 2\n... | Cr4 F10
1.0
5.125127 -0.047535 2.087423
-0.496873 5.101206 2.087423
-0.025126 -0.027435 7.312501
Cr F
4 10
direct
0.000000 0.000000 0.500000 Cr
0.500000 0.500000 0.000000 Cr
0.500000 0.500000 0.500000 Cr
0.000000 0.000000 0.000000 Cr
0.676017 0.185535 0.540727 F
0.314465 0.823983 0.959273 F
0.323983 0.814465 0.459273 F... | [[2.68737344, -0.10067613, -0.011132030000000001], [-0.10374307, 2.66938646, -0.01210522], [-0.01101177, -0.01212219, 2.77128542]] | [[5.81544928, 1.02033695, 0.67469999], [1.01727001, 6.00478321, 0.7393600100000001], [0.67482025, 0.7393430400000001, 6.151129259999999]] | 1.65 | 2.71 | 5.99 | 0.777427 | false |
mp-23290 | PtCl2 | 18 | 166 | 516.208132 | Full Formula (Pt6 Cl12)
Reduced Formula: PtCl2
abc : 8.620613 8.620613 8.620613
angles: 108.129692 108.129693 108.129691
Sites (18)
# SP a b c
--- ---- -------- -------- --------
0 Pt 0.928969 0.928969 0.68779
1 Pt 0.928969 0.68779 0.928969
2 Pt 0.68779 ... | 1.82 | #\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving an... | {u'incar': u'NELM = 100\nIBRION = 8\nLWAVE = False\nSIGMA = 0.05\nMAGMOM = 18*0.6\nENCUT = 600\nISIF = 3\nEDIFF = 1.0E-6\nLEPSILON = True\nLREAL = False\nISMEAR = -5\nPREC = Accurate\nNWRITE = 3\nALGO = Fast\nISPIN = 2\nLORBIT = 11\nICHARG = 1\n', u'nsites': 18, u'space_group': 166, u'material_id': u'mp-23290', u'point... | Pt6 Cl12
1.0
8.194692 -0.010768 -2.676169
-3.686238 7.318794 -2.676169
-0.006643 -0.010768 8.620604
Pt Cl
6 12
direct
0.928969 0.928969 0.687790 Pt
0.928969 0.687790 0.928969 Pt
0.687790 0.928969 0.928969 Pt
0.312210 0.071031 0.071031 Pt
0.071031 0.071031 0.312210 Pt
0.071031 0.312210 0.071031 Pt
0.235229 0.000000 0.76... | [[3.64413221, -0.12308769, -0.05518204], [-0.12305334, 3.52028024, -0.08918494], [-0.05496102, -0.08914343, 3.68113665]] | [[3.757375279999999, -0.12395817, -0.055551380000000004], [-0.12392382, 3.63258028, -0.08975933], [-0.05533036, -0.089717819999999, 3.7949380600000002]] | 1.9 | 3.62 | 3.73 | 0.571709 | true |
mp-556767 | ClF3 | 16 | 62 | 271.399614 | Full Formula (Cl4 F12)
Reduced Formula: ClF3
abc : 4.698805 6.272029 9.209027
angles: 90.000000 90.000000 90.000000
Sites (16)
# SP a b c
--- ---- -------- ------- --------
0 Cl 0.626254 0.75 0.843941
1 Cl 0.373746 0.25 0.156059
2 Cl 0.873746 0.75 ... | 2.58 | #\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving an... | {u'incar': u'NELM = 100\nIBRION = 8\nLWAVE = False\nSIGMA = 0.05\nMAGMOM = 16*0.6\nENCUT = 600\nISIF = 3\nEDIFF = 1.0E-6\nLEPSILON = True\nLREAL = False\nISMEAR = -5\nPREC = Accurate\nNWRITE = 3\nALGO = Fast\nISPIN = 2\nLORBIT = 11\nICHARG = 1\n', u'nsites': 16, u'space_group': 62, u'material_id': u'mp-556767', u'point... | Cl4 F12
1.0
4.698805 0.000000 0.000000
0.000000 6.272029 0.000000
0.000000 0.000000 9.209027
Cl F
4 12
direct
0.626254 0.750000 0.843941 Cl
0.373746 0.250000 0.156059 Cl
0.873746 0.750000 0.343941 Cl
0.126254 0.250000 0.656059 Cl
0.896343 0.750000 0.955887 F
0.364207 0.971390 0.151813 F
0.135793 0.971390 0.651813 F
0.6... | [[1.95922314, 0.00016471000000000001, 0.00010667000000000001], [6.381000000000001e-05, 2.87368261, 0.00213019], [-0.00013098, -0.0020152, 1.87715498]] | [[2.30477155, -0.00047315000000000004, -0.00010272], [-0.00057405, 5.98111835, 0.00370878], [-0.00034037, -0.00043661000000000004, 2.22075109]] | 1.5 | 2.24 | 3.5 | 0.544068 | true |
mp-557266 | HgO2 | 12 | 61 | 191.933924 | Full Formula (Hg4 O8)
Reduced Formula: HgO2
abc : 4.909914 6.215873 6.288915
angles: 90.000000 90.000000 90.000000
Sites (12)
# SP a b c
--- ---- -------- -------- --------
0 Hg 0.5 0 0.5
1 Hg 0 0 0
2 Hg 0 0.5 0.5
... | 0.29 | #\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving an... | {u'incar': u'NELM = 100\nIBRION = 8\nLWAVE = False\nSIGMA = 0.05\nMAGMOM = 12*0.6\nENCUT = 600\nISIF = 3\nEDIFF = 1.0E-6\nLEPSILON = True\nLREAL = False\nISMEAR = -5\nPREC = Accurate\nNWRITE = 3\nALGO = Fast\nISPIN = 2\nLORBIT = 11\nICHARG = 1\n', u'nsites': 12, u'space_group': 61, u'material_id': u'mp-557266', u'point... | Hg4 O8
1.0
4.909914 0.000000 0.000000
0.000000 6.215873 0.000000
0.000000 0.000000 6.288915
Hg O
4 8
direct
0.500000 0.000000 0.500000 Hg
0.000000 0.000000 0.000000 Hg
0.000000 0.500000 0.500000 Hg
0.500000 0.500000 0.000000 Hg
0.415701 0.567399 0.428813 O
0.084299 0.067399 0.571187 O
0.084299 0.567399 0.928813 O
0.415... | [[8.97208561, -0.00095516, 0.0018991], [0.00056463, 5.00892798, -9.055e-05], [-0.00163303, 0.00082423, 5.12507571]] | [[11.10597727, -0.00157292, -0.006979659999999], [-5.3129999999999974e-05, 11.62270648, -0.022261499999999], [-0.01051179, -0.02134672, 11.16922332]] | 2.52 | 6.37 | 11.3 | 1.053078 | false |
mp-542846 | AsS | 16 | 15 | 490.915016 | Full Formula (As8 S8)
Reduced Formula: AsS
abc : 7.279908 7.279907 9.512597
angles: 80.993150 80.993148 85.269630
Sites (16)
# SP a b c
--- ---- -------- -------- --------
0 As 0.788708 0.206774 0.934465
1 As 0.793226 0.211292 0.565535
2 As 0.211292 0.7... | 2.02 | #\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving an... | {u'incar': u'NELM = 100\nIBRION = 8\nLWAVE = False\nSIGMA = 0.05\nMAGMOM = 16*0.6\nENCUT = 600\nISIF = 3\nEDIFF = 1.0E-6\nLEPSILON = True\nLREAL = False\nISMEAR = -5\nPREC = Accurate\nNWRITE = 3\nALGO = Fast\nISPIN = 2\nLORBIT = 11\nICHARG = 1\n', u'nsites': 16, u'space_group': 15, u'material_id': u'mp-542846', u'point... | As8 S8
1.0
7.188088 0.057742 1.151135
0.366002 7.178996 1.151135
-0.015029 -0.014398 9.512574
As S
8 8
direct
0.788708 0.206774 0.934465 As
0.793226 0.211292 0.565535 As
0.211292 0.793226 0.065535 As
0.206774 0.788708 0.434465 As
0.449278 0.246627 0.863226 As
0.753373 0.550722 0.636774 As
0.550722 0.753373 0.136774 As
... | [[4.38612463, -0.00441192, -0.05505702], [-0.0043808, 4.38646857, -0.05280851], [-0.05508134, -0.05278451, 4.44634442]] | [[4.7199175, 0.04912607, -0.25333199], [0.04915719, 4.71594348, -0.24304198000000002], [-0.25335631000000003, -0.24301798, 5.10613097]] | 2.1 | 4.41 | 4.85 | 0.685742 | true |
mp-7944 | NaSb | 16 | 14 | 489.081394 | Full Formula (Na8 Sb8)
Reduced Formula: NaSb
abc : 6.412056 6.827219 11.219294
angles: 95.249682 90.000000 90.000000
Sites (16)
# SP a b c
--- ---- -------- -------- --------
0 Na 0.837017 0.308083 0.54105
1 Na 0.337017 0.191917 0.95895
2 Na 0.162983 0.6... | 0.6 | #\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving an... | {u'incar': u'NELM = 100\nIBRION = 8\nLWAVE = False\nSIGMA = 0.05\nMAGMOM = 16*0.6\nENCUT = 600\nISIF = 3\nEDIFF = 1.0E-6\nLEPSILON = True\nLREAL = False\nISMEAR = -5\nPREC = Accurate\nNWRITE = 3\nALGO = Fast\nISPIN = 2\nLORBIT = 11\nICHARG = 1\n', u'nsites': 16, u'space_group': 14, u'material_id': u'mp-7944', u'point_g... | Na8 Sb8
1.0
6.412056 0.000000 0.000000
0.000000 6.798348 -0.627201
0.000000 0.004187 11.219293
Na Sb
8 8
direct
0.837017 0.308083 0.541050 Na
0.337017 0.191917 0.958950 Na
0.162983 0.691917 0.458950 Na
0.662983 0.808083 0.041050 Na
0.099416 0.596711 0.826397 Na
0.599416 0.903289 0.673603 Na
0.900584 0.403289 0.173603 N... | [[15.51994905, -0.00122644, 0.00076654], [0.00246279, 13.6608417, -1.1373675], [-0.0005559100000000001, -1.13678988, 13.24119818]] | [[19.417573219999998, -0.00168563, -1.913000000000001e-05], [0.0020036, 20.29088308, -0.40501537000000004], [-0.00134158, -0.40443775000000004, 19.46817951]] | 3.76 | 14.14 | 19.73 | 1.295127 | false |
mp-27988 | IF7 | 16 | 41 | 264.366989 | Full Formula (I2 F14)
Reduced Formula: IF7
abc : 5.605132 5.605132 8.983502
angles: 90.000000 90.000000 110.499199
Sites (16)
# SP a b c
--- ---- -------- -------- --------
0 I 0.498019 0.498019 0.5
1 I 0.998019 0.998019 0
2 F 0.378363 0.618545 0.335... | 1.47 | #\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving an... | {u'incar': u'NELM = 100\nIBRION = 8\nLWAVE = False\nSIGMA = 0.05\nMAGMOM = 16*0.6\nENCUT = 600\nISIF = 3\nEDIFF = 1.0E-6\nLEPSILON = True\nLREAL = False\nISMEAR = -5\nPREC = Accurate\nNWRITE = 3\nALGO = Fast\nISPIN = 2\nLORBIT = 11\nICHARG = 1\n', u'nsites': 16, u'space_group': 41, u'material_id': u'mp-27988', u'point_... | I2 F14
1.0
5.605129 0.005733 0.000000
-1.968254 5.248188 0.000000
0.000000 0.000000 8.983502
I F
2 14
direct
0.498019 0.498019 0.500000 I
0.998019 0.998019 0.000000 I
0.378363 0.618545 0.335340 F
0.618545 0.378363 0.664660 F
0.296265 0.296265 0.000000 F
0.796265 0.796265 0.500000 F
0.665784 0.848096 0.917323 F
0.848096... | [[1.98249401, 0.01232933, 2.8890000000000006e-05], [0.012322930000000001, 1.9921023199999999, 0.00022308], [-0.00063912, -0.00045016, 1.9575943]] | [[2.5225876, 0.04185721, 0.00035194], [0.04185081, 2.55570676, 0.00110348], [-0.00031606999999900004, 0.00043024000000000003, 2.42998605]] | 1.41 | 1.98 | 2.5 | 0.39794 | true |
mp-569152 | SnCl2 | 12 | 62 | 352.256577 | Full Formula (Sn4 Cl8)
Reduced Formula: SnCl2
abc : 4.353743 8.045885 10.055936
angles: 90.000000 90.000000 90.000000
Sites (12)
# SP a b c
--- ---- ---- -------- --------
0 Sn 0.75 0.771487 0.551234
1 Sn 0.25 0.228513 0.448766
2 Sn 0.25 0.728513 0.051234
... | 3.07 | #\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving an... | {u'incar': u'NELM = 100\nIBRION = 8\nLWAVE = False\nSIGMA = 0.05\nMAGMOM = 12*0.6\nENCUT = 600\nISIF = 3\nEDIFF = 1.0E-6\nLEPSILON = True\nLREAL = False\nISMEAR = -5\nPREC = Accurate\nNWRITE = 3\nALGO = Fast\nISPIN = 2\nLORBIT = 11\nICHARG = 1\n', u'nsites': 12, u'space_group': 62, u'material_id': u'mp-569152', u'point... | Sn4 Cl8
1.0
4.353743 0.000000 0.000000
0.000000 8.045885 0.000000
0.000000 0.000000 10.055936
Sn Cl
4 8
direct
0.750000 0.771487 0.551234 Sn
0.250000 0.228513 0.448766 Sn
0.250000 0.728513 0.051234 Sn
0.750000 0.271487 0.948766 Sn
0.250000 0.509227 0.857338 Cl
0.250000 0.147129 0.088569 Cl
0.250000 0.009227 0.642662 Cl... | [[4.93486112, -0.00010769999999999999, 0.00018423000000000002], [-0.00018122, 4.49104627, -0.00111274], [0.00011431000000000001, 0.00121653, 3.6812826899999997]] | [[131.42542944, -0.0018715000000000001, 0.00336347], [-0.00194502, 27.441926780000003, 0.0020347300000000002], [0.003293549999999, 0.004364, 5.59145285]] | 2.09 | 4.37 | 54.82 | 1.738939 | false |
mp-33024 | H2S | 12 | 1 | 203.558657 | Full Formula (H8 S4)
Reduced Formula: H2S
abc : 5.459285 6.165208 6.093286
angles: 83.659091 92.547457 91.781695
Sites (12)
# SP a b c
--- ---- -------- -------- --------
0 H 0.297182 0.068983 0.395227
1 H 0.415959 0.213743 0.111914
2 H 0.369592 0.60... | 4.09 | #\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving an... | {u'incar': u'NELM = 100\nIBRION = 8\nLWAVE = False\nSIGMA = 0.05\nMAGMOM = 12*0.6\nENCUT = 600\nISIF = 3\nEDIFF = 1.0E-6\nLEPSILON = True\nLREAL = False\nISMEAR = -5\nPREC = Accurate\nNWRITE = 3\nALGO = Fast\nISPIN = 2\nLORBIT = 11\nICHARG = 1\n', u'nsites': 12, u'space_group': 1, u'material_id': u'mp-33024', u'point_g... | H8 S4
1.0
5.456836 -0.094828 -0.133199
-0.076641 6.155665 0.334213
-0.116528 0.342316 6.082547
H S
8 4
direct
0.297182 0.068983 0.395227 H
0.415959 0.213743 0.111914 H
0.369592 0.604921 0.699423 H
0.611914 0.066364 0.764529 H
0.886452 0.214541 0.912635 H
0.925651 0.908179 0.192199 H
0.901475 0.593347 0.185295 H
0.05176... | [[2.55476546, 0.06170739, 0.0941516], [0.06172691, 2.4890239, -0.05757582], [0.09417473, -0.05760741, 2.5922819]] | [[4.63642614, 1.33120872, -0.79869849], [1.33122824, 4.36202315, -1.86813113], [-0.7986753600000001, -1.86816272, 7.49736955]] | 1.6 | 2.55 | 5.5 | 0.740363 | true |
mp-561397 | SO3 | 16 | 14 | 247.976562 | Full Formula (S4 O12)
Reduced Formula: SO3
abc : 4.179413 6.481201 9.677009
angles: 108.912186 90.000000 90.000000
Sites (16)
# SP a b c
--- ---- -------- -------- --------
0 S 0.524704 0.378336 0.207658
1 S 0.475296 0.621664 0.792342
2 S 0.975296 0.8... | 5.14 | #\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving an... | {u'incar': u'NELM = 100\nIBRION = 8\nLWAVE = False\nSIGMA = 0.05\nMAGMOM = 16*0.6\nENCUT = 600\nISIF = 3\nEDIFF = 1.0E-6\nLEPSILON = True\nLREAL = False\nISMEAR = -5\nPREC = Accurate\nNWRITE = 3\nALGO = Fast\nISPIN = 2\nLORBIT = 11\nICHARG = 1\n', u'nsites': 16, u'space_group': 14, u'material_id': u'mp-561397', u'point... | S4 O12
1.0
4.179413 0.000000 0.000000
0.000000 6.127484 -2.111850
0.000000 0.017638 9.676993
S O
4 12
direct
0.524704 0.378336 0.207658 S
0.475296 0.621664 0.792342 S
0.975296 0.878336 0.707658 S
0.024704 0.121664 0.292342 S
0.318894 0.658152 0.928081 O
0.131474 0.073018 0.790991 O
0.631474 0.426982 0.709009 O
0.181106... | [[2.5349299, -0.00144955, 0.00018152], [-0.00153496, 2.16637249, -0.06866837], [-3.185e-05, -0.06865297000000001, 2.14238282]] | [[11.92444909, -0.00298673, 0.00072407], [-0.00307214, 2.6818844200000003, -0.311263709999999], [0.0005107, -0.31124831000000003, 2.58483333]] | 1.51 | 2.28 | 5.73 | 0.758155 | false |
mp-2340 | Na2O2 | 12 | 189 | 153.905628 | Full Formula (Na6 O6)
Reduced Formula: Na2O2
abc : 6.279444 6.279444 4.506937
angles: 90.000000 90.000000 120.000000
Sites (12)
# SP a b c
--- ---- -------- -------- --------
0 Na 0 0.699801 0.5
1 Na 0.300199 0.300199 0.5
2 Na 0.699801 0 0... | 1.74 | #\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving an... | {u'incar': u'NELM = 100\nIBRION = 8\nLWAVE = False\nSIGMA = 0.05\nMAGMOM = 12*0.6\nENCUT = 600\nISIF = 3\nEDIFF = 1.0E-6\nLEPSILON = True\nLREAL = False\nISMEAR = -5\nPREC = Accurate\nNWRITE = 3\nALGO = Fast\nISPIN = 2\nLORBIT = 11\nICHARG = 1\n', u'nsites': 12, u'space_group': 189, u'material_id': u'mp-2340', u'point_... | Na6 O6
1.0
6.279444 0.000000 0.000000
-3.139722 5.438158 0.000000
0.000000 0.000000 4.506937
Na O
6 6
direct
0.000000 0.699801 0.500000 Na
0.300199 0.300199 0.500000 Na
0.699801 0.000000 0.500000 Na
0.000000 0.365556 0.000000 Na
0.634444 0.634444 0.000000 Na
0.365556 0.000000 0.000000 Na
0.666667 0.333333 0.327586 O
0.... | [[2.35113816, 0.00140821, -6.44e-06], [-0.0026402500000000002, 2.35080977, 0.00015593], [-6.881000000000001e-05, 8.364000000000002e-05, 2.77961582]] | [[5.36222144, 0.00086605, 3.199999999999995e-07], [-0.003182409999999, 5.35919983, 0.0001686], [-6.205e-05, 9.631e-05, 7.77466112]] | 1.58 | 2.49 | 6.17 | 0.790285 | false |
mp-568971 | Ag2Se | 12 | 62 | 276.163791 | Full Formula (Ag8 Se4)
Reduced Formula: Ag2Se
abc : 7.146829 7.774308 4.970403
angles: 90.000000 90.000000 90.000000
Sites (12)
# SP a b c
--- ---- -------- -------- --------
0 Ag 0.507949 0.973786 0.249874
1 Ag 0.992051 0.026214 0.749874
2 Ag 0.863848 ... | 0.97 | #\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving an... | {u'incar': u'NELM = 100\nIBRION = 8\nLWAVE = False\nSIGMA = 0.05\nMAGMOM = 12*0.6\nENCUT = 600\nISIF = 3\nEDIFF = 1.0E-6\nLEPSILON = True\nLREAL = False\nISMEAR = -5\nPREC = Accurate\nNWRITE = 3\nALGO = Fast\nISPIN = 2\nLORBIT = 11\nICHARG = 1\n', u'nsites': 12, u'space_group': 62, u'material_id': u'mp-568971', u'point... | Ag8 Se4
1.0
7.146829 0.000000 0.000000
0.000000 7.774308 0.000000
0.000000 0.000000 4.970403
Ag Se
8 4
direct
0.507949 0.973786 0.249874 Ag
0.992051 0.026214 0.749874 Ag
0.863848 0.210906 0.249924 Ag
0.007949 0.526214 0.750126 Ag
0.363848 0.289094 0.750076 Ag
0.636152 0.789094 0.749924 Ag
0.136152 0.710906 0.250076 Ag
... | [[11.22592917, 0.00045749999999999995, -6.867e-05], [-0.00044476, 9.71823148, -0.00017766], [-0.00020152, -4.1840000000000006e-05, 12.20653595]] | [[15.7340135, -0.003958730000000001, 0.0015102899999990002], [-0.00486099, 15.78578282, -0.00294154], [0.00137744, -0.0028057200000000003, 15.150169669999999]] | 3.32 | 11.05 | 15.56 | 1.19201 | false |
mp-19372 | WO2 | 12 | 136 | 149.362188 | Full Formula (W4 O8)
Reduced Formula: WO2
abc : 4.770479 5.783596 6.565883
angles: 124.462765 90.000090 89.999969
Sites (12)
# SP a b c
--- ---- -------- -------- --------
0 W 0.5 0.5 0.249996
1 W 0.999998 0.999997 0.249998
2 W 0.5 0.5 ... | 1.24 | #\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving an... | {u'incar': u'NELM = 100\nIBRION = 8\nLDAUTYPE = 2\nLWAVE = False\nSIGMA = 0.05\nLDAUPRINT = 1\nMAGMOM = 4*5 8*0.6\nLDAUL = 2 0\nLDAUJ = 0 0\nENCUT = 600\nISIF = 3\nLDAUU = 6.2 0\nEDIFF = 1.0E-6\nLEPSILON = True\nLREAL = False\nISMEAR = -5\nPREC = Accurate\nNWRITE = 3\nLDAU = True\nLMAXMIX = 6\nALGO = Fast\nISPIN = 2\nL... | W4 O8
1.0
4.770479 0.000003 -0.000006
-0.000004 4.780489 -3.255290
-0.000002 -0.024034 6.565839
W O
4 8
direct
0.500000 0.500000 0.249996 W
0.999998 0.999997 0.249998 W
0.500000 0.500000 0.750004 W
0.000002 0.000003 0.750002 W
0.197217 0.802348 0.401034 O
0.697217 0.697653 0.098967 O
0.802783 0.197652 0.598966 O
0.3027... | [[5.72225415, -0.00013311, 8.291e-05], [-0.00014323, 5.71816938, -0.012415550000000001], [7.951000000000002e-05, -0.01242182, 5.42010364]] | [[12.10206306, 0.00013573, 0.0008640400000000001], [0.00012561, 12.0789367, -0.09169279], [0.00086064, -0.09169906, 9.811871570000001]] | 2.37 | 5.62 | 11.33 | 1.05423 | false |
mp-754658 | TeO3 | 16 | 52 | 217.630002 | Full Formula (Te4 O12)
Reduced Formula: TeO3
abc : 5.218898 4.926038 8.465297
angles: 90.000000 90.000000 90.000000
Sites (16)
# SP a b c
--- ---- -------- -------- --------
0 Te 0 0 0.099565
1 Te 0 0.5 0.414504
2 Te 0.5 0... | 1.25 | #\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving an... | {u'incar': u'NELM = 100\nIBRION = 8\nLWAVE = False\nSIGMA = 0.05\nMAGMOM = 16*0.6\nENCUT = 600\nISIF = 3\nEDIFF = 1.0E-6\nLEPSILON = True\nLREAL = False\nISMEAR = -5\nPREC = Accurate\nNWRITE = 3\nALGO = Fast\nISPIN = 2\nLORBIT = 11\nICHARG = 1\n', u'nsites': 16, u'space_group': 52, u'material_id': u'mp-754658', u'point... | Te4 O12
1.0
5.218898 0.000000 0.000000
0.000000 4.926038 0.000000
0.000000 0.000000 8.465297
Te O
4 12
direct
0.000000 0.000000 0.099565 Te
0.000000 0.500000 0.414504 Te
0.500000 0.000000 0.914504 Te
0.500000 0.500000 0.599565 Te
0.138578 0.249887 0.257083 O
0.185252 0.287328 0.580854 O
0.185179 0.212532 0.933148 O
0.3... | [[4.43794732, -5.593e-05, -0.00030945], [-0.00061107, 3.80231245, 0.00137506], [0.0002902, 0.0010063, 4.60111436]] | [[10.05197519, 0.00038445, 0.0007897900000000001], [-0.00017069, 8.133791949999999, 0.00670423], [0.00138944, 0.00633547, 11.21708482]] | 2.07 | 4.28 | 9.8 | 0.991226 | false |
mp-31050 | Cl2O7 | 18 | 15 | 298.690801 | Full Formula (Cl4 O14)
Reduced Formula: Cl2O7
abc : 4.881402 7.573421 9.192184
angles: 110.581474 90.000000 108.800377
Sites (18)
# SP a b c
--- ---- -------- -------- --------
0 Cl 0.496564 0.779579 0.72857
1 Cl 0.716985 0.220421 0.77143
2 Cl 0.503436 0.... | 3.66 | #\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving an... | {u'incar': u'NELM = 100\nIBRION = 8\nLWAVE = False\nSIGMA = 0.05\nMAGMOM = 18*0.6\nENCUT = 600\nISIF = 3\nEDIFF = 1.0E-6\nLEPSILON = True\nLREAL = False\nISMEAR = -5\nPREC = Accurate\nNWRITE = 3\nALGO = Fast\nISPIN = 2\nLORBIT = 11\nICHARG = 1\n', u'nsites': 18, u'space_group': 15, u'material_id': u'mp-31050', u'point_... | Cl4 O14
1.0
4.881402 0.000000 0.000000
-2.440701 6.649839 -2.679427
0.000000 0.023590 9.192154
Cl O
4 14
direct
0.496564 0.779579 0.728570 Cl
0.716985 0.220421 0.771430 Cl
0.503436 0.220421 0.271430 Cl
0.283015 0.779579 0.228570 Cl
0.201932 0.649227 0.705387 O
0.552705 0.350773 0.794613 O
0.798068 0.350773 0.294613 O
0... | [[2.03887203, 1.482e-05, 1.4860000000000002e-05], [9.07e-06, 2.4316329100000003, -0.11349408], [3.3100000000000005e-05, -0.11345823000000001, 2.09074906]] | [[2.2282347199999992, 0.00191209, 0.00026816], [0.0019063399999990002, 4.68461093, -0.68584746], [0.000286399999999, -0.68581161, 2.49777666]] | 1.48 | 2.19 | 3.14 | 0.49693 | false |
mp-401 | Sc2S3 | 20 | 70 | 430.370379 | Full Formula (Sc8 S12)
Reduced Formula: Sc2S3
abc : 6.411154 6.411153 11.686989
angles: 100.638554 100.638549 109.082755
Sites (20)
# SP a b c
--- ---- -------- -------- --------
0 Sc 0.041511 0.791511 0.583021
1 Sc 0.208489 0.958489 0.916979
2 Sc 0.958489 ... | 0.64 | #\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving an... | {u'incar': u'NELM = 100\nIBRION = 8\nLWAVE = False\nSIGMA = 0.05\nMAGMOM = 20*0.6\nENCUT = 600\nISIF = 3\nEDIFF = 1.0E-6\nLEPSILON = True\nLREAL = False\nISMEAR = -5\nPREC = Accurate\nNWRITE = 3\nALGO = Fast\nISPIN = 2\nLORBIT = 11\nICHARG = 1\n', u'nsites': 20, u'space_group': 70, u'material_id': u'mp-401', u'point_gr... | Sc8 S12
1.0
6.301268 0.009487 -1.181872
-2.363040 5.841413 -1.181872
-0.003161 -0.004697 11.686988
Sc S
8 12
direct
0.041511 0.791511 0.583021 Sc
0.208489 0.958489 0.916979 Sc
0.958489 0.208489 0.416979 Sc
0.791511 0.041511 0.083021 Sc
0.377322 0.127322 0.254644 Sc
0.872678 0.622678 0.245356 Sc
0.622678 0.872678 0.7453... | [[7.965514, -0.04955627, 0.04190813], [-0.050353220000000004, 7.92426022, 0.06225851], [0.04181216, 0.06229131, 8.08817157]] | [[23.40369891, -0.638395749999999, -0.09650763], [-0.6391927, 22.88856589, -0.14321329], [-0.0966036, -0.14318049, 21.99376577]] | 2.83 | 7.99 | 22.76 | 1.357172 | false |
mp-2310 | CdO2 | 12 | 205 | 157.877004 | Full Formula (Cd4 O8)
Reduced Formula: CdO2
abc : 5.404717 5.404717 5.404717
angles: 90.000000 90.000000 90.000000
Sites (12)
# SP a b c
--- ---- -------- -------- --------
0 Cd 0.5 0 0
1 Cd 0 0 0.5
2 Cd 0 0.5 0
... | 1.25 | #\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving an... | {u'incar': u'NELM = 100\nIBRION = 8\nLWAVE = False\nSIGMA = 0.05\nMAGMOM = 12*0.6\nENCUT = 600\nISIF = 3\nEDIFF = 1.0E-6\nLEPSILON = True\nLREAL = False\nISMEAR = -5\nPREC = Accurate\nNWRITE = 3\nALGO = Fast\nISPIN = 2\nLORBIT = 11\nICHARG = 1\n', u'nsites': 12, u'space_group': 205, u'material_id': u'mp-2310', u'point_... | Cd4 O8
1.0
5.404717 0.000000 0.000000
0.000000 5.404717 0.000000
0.000000 0.000000 5.404717
Cd O
4 8
direct
0.500000 0.000000 0.000000 Cd
0.000000 0.000000 0.500000 Cd
0.000000 0.500000 0.000000 Cd
0.500000 0.500000 0.500000 Cd
0.080324 0.419676 0.580324 O
0.419676 0.580324 0.080324 O
0.580324 0.080324 0.419676 O
0.919... | [[4.45713258, 0.00032123, -2.1020000000000002e-05], [-0.00017222, 4.45721909, 9.842000000000001e-05], [-6.126e-05, -0.00033334, 4.4570404]] | [[10.163551309999999, -0.00438059, 4.9690000000000014e-05], [-0.0048740400000000005, 10.16274555, -0.00119761], [9.45e-06, -0.0016293700000000002, 10.163558720000001]] | 2.11 | 4.46 | 10.16 | 1.006894 | false |
mp-226 | FeS2 | 12 | 205 | 157.797622 | Full Formula (Fe4 S8)
Reduced Formula: FeS2
abc : 5.403811 5.403811 5.403811
angles: 90.000000 90.000000 90.000000
Sites (12)
# SP a b c
--- ---- -------- -------- --------
0 Fe 0 0.5 0.5
1 Fe 0.5 0.5 0
2 Fe 0.5 0 0.5
... | 0.46 | #\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving an... | {u'incar': u'NELM = 100\nIBRION = 8\nLWAVE = False\nSIGMA = 0.05\nMAGMOM = 4*5 8*0.6\nENCUT = 600\nISIF = 3\nEDIFF = 1.0E-6\nLEPSILON = True\nLREAL = False\nISMEAR = -5\nPREC = Accurate\nNWRITE = 3\nALGO = Fast\nISPIN = 2\nLORBIT = 11\nICHARG = 1\n', u'nsites': 12, u'space_group': 205, u'material_id': u'mp-226', u'poin... | Fe4 S8
1.0
5.403811 0.000000 0.000000
0.000000 5.403811 0.000000
0.000000 0.000000 5.403811
Fe S
4 8
direct
0.000000 0.500000 0.500000 Fe
0.500000 0.500000 0.000000 Fe
0.500000 0.000000 0.500000 Fe
0.000000 0.000000 0.000000 Fe
0.382888 0.117112 0.882888 S
0.117112 0.882888 0.382888 S
0.882888 0.382888 0.117112 S
0.617... | [[21.2088874, -6.66e-06, 0.00021575], [1.5599999999999999e-06, 21.20857574, 0.00085896], [0.00021027, 0.00084945, 21.20859268]] | [[28.24147935, -1.3000000000000001e-05, 0.00058712], [-4.78e-06, 28.2414898, 0.00110611], [0.00058164, 0.0010965999999999999, 28.24223743]] | 4.61 | 21.21 | 28.24 | 1.450865 | false |
mp-864746 | MoBr3 | 16 | 59 | 552.234891 | Full Formula (Mo4 Br12)
Reduced Formula: MoBr3
abc : 7.205620 12.515844 6.123396
angles: 90.000000 90.000000 90.000000
Sites (16)
# SP a b c
--- ---- -------- -------- --------
0 Mo 0.253223 0.25 0.021631
1 Mo 0.253223 0.25 0.478368
2 Mo 0.746776 ... | 0.7 | #\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving an... | {u'incar': u'NELM = 100\nIBRION = 8\nLWAVE = False\nSIGMA = 0.05\nMAGMOM = 4*5 12*0.6\nENCUT = 600\nISIF = 3\nEDIFF = 1.0E-6\nLEPSILON = True\nLREAL = False\nISMEAR = -5\nPREC = Accurate\nNWRITE = 3\nALGO = Fast\nISPIN = 2\nLORBIT = 11\nICHARG = 1\n', u'nsites': 16, u'space_group': 59, u'material_id': u'mp-864746', u'p... | Mo4 Br12
1.0
7.205620 0.000000 0.000000
0.000000 12.515844 0.000000
0.000000 0.000000 6.123396
Mo Br
4 12
direct
0.253223 0.250000 0.021631 Mo
0.253223 0.250000 0.478368 Mo
0.746776 0.750000 0.521631 Mo
0.746776 0.750000 0.978368 Mo
0.104165 0.100484 0.250000 Br
0.552344 0.250000 0.250000 Br
0.104165 0.399515 0.250000 ... | [[3.24047454, -0.00034742000000000003, -0.00043604], [0.00031535, 3.22701612, 8.282000000000001e-05], [0.00046235, -6.654000000000001e-05, 7.31558027]] | [[3.4579220900000003, -0.00043271, -0.00058107], [0.00023005999999900002, 3.44624779, 9.964000000000002e-05], [0.00031731999999900004, -4.972e-05, 9.07620561]] | 2.14 | 4.59 | 5.33 | 0.726727 | true |
mp-8713 | K2MnS2 | 10 | 72 | 278.007719 | Full Formula (K4 Mn2 S4)
Reduced Formula: K2MnS2
abc : 6.303913 6.933632 7.899911
angles: 116.030040 113.514825 90.000000
Sites (10)
# SP a b c
--- ---- -------- -------- --------
0 K 0.352844 0.193861 0.705688
1 K 0.147156 0.488173 0.294312
2 K 0.64715... | 0.97 | #\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving an... | {u'incar': u'NELM = 100\nIBRION = 8\nLWAVE = False\nSIGMA = 0.05\nMAGMOM = 4*0.6 2*5 4*0.6\nENCUT = 600\nISIF = 3\nEDIFF = 1.0E-6\nLEPSILON = True\nLREAL = False\nISMEAR = -5\nPREC = Accurate\nNWRITE = 3\nALGO = Fast\nISPIN = 2\nLORBIT = 11\nICHARG = 1\n', u'nsites': 10, u'space_group': 72, u'material_id': u'mp-8713', ... | K4 Mn2 S4
1.0
5.793890 0.000000 -2.483980
-1.314065 6.078971 -3.065060
-0.042594 0.019688 7.899772
K Mn S
4 2 4
direct
0.352844 0.193861 0.705688 K
0.147156 0.488173 0.294312 K
0.647156 0.806139 0.294312 K
0.852844 0.511827 0.705688 K
0.250000 0.000000 0.000000 Mn
0.750000 0.000000 0.000000 Mn
0.397822 0.705067 0.79564... | [[4.42299214, -0.01406953, -0.32153303], [-0.01406953, 3.71851479, -0.03281695], [-0.32153303, -0.03281695, 3.81086479]] | [[11.12997918, -0.32067456, -1.62225735], [-0.32067456, 8.357053089999999, -0.744910989999999], [-1.62225735, -0.744910989999999, 7.99341126]] | 2 | 3.98 | 9.16 | 0.961895 | true |
mp-5347 | KAlF4 | 6 | 123 | 84.947397 | Full Formula (K1 Al1 F4)
Reduced Formula: KAlF4
abc : 3.676853 3.676853 6.283441
angles: 90.000000 90.000000 90.000000
Sites (6)
# SP a b c
--- ---- --- --- --------
0 K 0 0 0
1 Al 0.5 0.5 0.5
2 F 0.5 0.5 0.785032
3 F 0.5 0.5 0.214968
4 F 0... | 6.79 | #\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving an... | {u'incar': u'NELM = 100\nIBRION = 8\nLWAVE = False\nSIGMA = 0.05\nMAGMOM = 6*0.6\nENCUT = 600\nISIF = 3\nEDIFF = 1.0E-6\nLEPSILON = True\nLREAL = False\nISMEAR = -5\nPREC = Accurate\nNWRITE = 3\nALGO = Fast\nISPIN = 2\nLORBIT = 11\nICHARG = 1\n', u'nsites': 6, u'space_group': 123, u'material_id': u'mp-5347', u'point_gr... | K1 Al1 F4
1.0
3.676853 0.000000 0.000000
0.000000 3.676853 0.000000
0.000000 0.000000 6.283441
K Al F
1 1 4
direct
0.000000 0.000000 0.000000 K
0.500000 0.500000 0.500000 Al
0.500000 0.500000 0.785032 F
0.500000 0.500000 0.214968 F
0.500000 0.000000 0.500000 F
0.000000 0.500000 0.500000 F
| [[1.94720569, 0.0, 0.0], [0.0, 1.94720569, 0.0], [0.0, 0.0, 1.91538759]] | [[11.311943410000001, 0.0, 0.0], [0.0, 11.31189193, 0.0], [0.0, 0.0, 9.276031849999999]] | 1.39 | 1.94 | 10.63 | 1.026533 | true |
mp-568598 | Cu2HgI4 | 7 | 111 | 243.751354 | Full Formula (Cu2 Hg1 I4)
Reduced Formula: Cu2HgI4
abc : 6.152287 6.152287 6.439822
angles: 90.000000 90.000000 90.000000
Sites (7)
# SP a b c
--- ---- -------- -------- --------
0 Cu 0 0.5 0.5
1 Cu 0.5 0 0.5
2 Hg 0 0 ... | 0.3 | #\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving an... | {u'incar': u'NELM = 100\nIBRION = 8\nLWAVE = False\nSIGMA = 0.05\nMAGMOM = 7*0.6\nENCUT = 600\nISIF = 3\nEDIFF = 1.0E-6\nLEPSILON = True\nLREAL = False\nISMEAR = -5\nPREC = Accurate\nNWRITE = 3\nALGO = Fast\nISPIN = 2\nLORBIT = 11\nICHARG = 1\n', u'nsites': 7, u'space_group': 111, u'material_id': u'mp-568598', u'point_... | Cu2 Hg1 I4
1.0
6.152287 0.000000 0.000000
0.000000 6.152287 0.000000
0.000000 0.000000 6.439822
Cu Hg I
2 1 4
direct
0.000000 0.500000 0.500000 Cu
0.500000 0.000000 0.500000 Cu
0.000000 0.000000 0.000000 Hg
0.263776 0.263776 0.271185 I
0.736224 0.736224 0.271185 I
0.263776 0.736224 0.728815 I
0.736224 0.263776 0.728815... | [[8.24963879, 0.0, 0.0], [0.0, 8.24963879, 0.0], [0.0, 0.0, 9.27733278]] | [[11.57367898, 1.5e-07, -1.8999999999999998e-07], [1.5e-07, 11.57368185, -1.8999999999999998e-07], [-1.8999999999999998e-07, -1.8999999999999998e-07, 12.90129474]] | 2.93 | 8.59 | 12.02 | 1.079904 | true |
mp-8719 | K2MnTe2 | 10 | 72 | 375.872566 | Full Formula (K4 Mn2 Te4)
Reduced Formula: K2MnTe2
abc : 7.006042 7.499671 8.803786
angles: 115.209822 113.446924 89.999998
Sites (10)
# SP a b c
--- ---- -------- -------- --------
0 K 0.142646 0.465328 0.285292
1 K 0.857354 0.534672 0.714708
2 K 0.357... | 0.85 | #\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving an... | {u'incar': u'NELM = 100\nIBRION = 8\nLWAVE = False\nSIGMA = 0.05\nMAGMOM = 4*0.6 2*5 4*0.6\nENCUT = 600\nISIF = 3\nEDIFF = 1.0E-6\nLEPSILON = True\nLREAL = False\nISMEAR = -5\nPREC = Accurate\nNWRITE = 3\nALGO = Fast\nISPIN = 2\nLORBIT = 11\nICHARG = 1\n', u'nsites': 10, u'space_group': 72, u'material_id': u'mp-8719', ... | K4 Mn2 Te4
1.0
6.435038 0.000000 -2.770364
-1.389092 6.626049 -3.226602
-0.023766 0.037791 8.803673
K Mn Te
4 2 4
direct
0.142646 0.465328 0.285292 K
0.857354 0.534672 0.714708 K
0.357354 0.180036 0.714708 K
0.642646 0.819964 0.285292 K
0.250000 0.000000 0.000000 Mn
0.750000 0.000000 0.000000 Mn
0.892426 0.089823 0.784... | [[5.49596935, 0.00461716, -0.45656127], [0.00461716, 4.41963006, 0.01072411], [-0.45656127, 0.01072411, 4.6320178]] | [[10.54412491, -0.190981059999999, -1.16592234], [-0.190981059999999, 8.44221525, -0.43537545], [-1.16592234, -0.43537545, 8.20454897]] | 2.2 | 4.85 | 9.06 | 0.957128 | true |
mp-7604 | Mg3NF3 | 7 | 221 | 77.379628 | Full Formula (Mg3 N1 F3)
Reduced Formula: Mg3NF3
abc : 4.261301 4.261301 4.261301
angles: 90.000000 90.000000 90.000000
Sites (7)
# SP a b c
--- ---- --- --- ---
0 Mg 0.5 0 0.5
1 Mg 0.5 0.5 0
2 Mg 0 0.5 0.5
3 N 0.5 0.5 0.5
4 F 0 0.5 0
5 F ... | 3.58 | #\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving an... | {u'incar': u'NELM = 100\nIBRION = 8\nLWAVE = False\nSIGMA = 0.05\nMAGMOM = 7*0.6\nENCUT = 600\nISIF = 3\nEDIFF = 1.0E-6\nLEPSILON = True\nLREAL = False\nISMEAR = -5\nPREC = Accurate\nNWRITE = 3\nALGO = Fast\nISPIN = 2\nLORBIT = 11\nICHARG = 1\n', u'nsites': 7, u'space_group': 221, u'material_id': u'mp-7604', u'point_gr... | Mg3 N1 F3
1.0
4.261301 0.000000 0.000000
0.000000 4.261301 0.000000
0.000000 0.000000 4.261301
Mg N F
3 1 3
direct
0.500000 0.000000 0.500000 Mg
0.500000 0.500000 0.000000 Mg
0.000000 0.500000 0.500000 Mg
0.500000 0.500000 0.500000 N
0.000000 0.500000 0.000000 F
0.000000 0.000000 0.500000 F
0.500000 0.000000 0.000000 F... | [[2.81169913, 0.0, 0.0], [0.0, 2.81169913, 0.0], [0.0, 0.0, 2.81169913]] | [[9.00716362, 0.0, 0.0], [0.0, 9.00709908, 0.0], [0.0, 0.0, 9.00709788]] | 1.68 | 2.81 | 9.01 | 0.954725 | true |
mp-23940 | NaHO | 6 | 11 | 67.953749 | Full Formula (Na2 H2 O2)
Reduced Formula: NaHO
abc : 3.422207 3.439117 5.933104
angles: 90.000000 103.308029 90.000000
Sites (6)
# SP a b c
--- ---- -------- ---- --------
0 Na 0.681383 0.25 0.824811
1 Na 0.318617 0.75 0.175189
2 H 0.932821 0.25 0.397665
... | 2.82 | #\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving an... | {u'incar': u'NELM = 100\nIBRION = 8\nLWAVE = False\nSIGMA = 0.05\nMAGMOM = 6*0.6\nENCUT = 600\nISIF = 3\nEDIFF = 1.0E-6\nLEPSILON = True\nLREAL = False\nISMEAR = -5\nPREC = Accurate\nNWRITE = 3\nALGO = Fast\nISPIN = 2\nLORBIT = 11\nICHARG = 1\n', u'nsites': 6, u'space_group': 11, u'material_id': u'mp-23940', u'point_gr... | Na2 H2 O2
1.0
3.336146 0.000000 -0.762645
0.000000 3.439117 0.000000
-0.044676 0.000000 5.932936
Na H O
2 2 2
direct
0.681383 0.250000 0.824811 Na
0.318617 0.750000 0.175189 Na
0.932821 0.250000 0.397665 H
0.067179 0.750000 0.602335 H
0.167555 0.750000 0.769651 O
0.832445 0.250000 0.230349 O
| [[2.29602825, 0.0, -0.02872856], [0.0, 2.41490213, 0.0], [-0.028727330000000002, 0.0, 2.28777189]] | [[7.23666804, 2e-08, -1.20930128], [2e-08, 6.4831979, 1e-08], [-1.20930005, 1e-08, 5.37968574]] | 1.53 | 2.33 | 6.37 | 0.804139 | true |
mp-5048 | LiGaTe2 | 8 | 122 | 246.598897 | Full Formula (Li2 Ga2 Te4)
Reduced Formula: LiGaTe2
abc : 6.408461 6.408461 7.522589
angles: 115.210678 115.210681 89.999999
Sites (8)
# SP a b c
--- ---- -------- -------- ----
0 Li 0.75 0.25 0.5
1 Li 0.5 0.5 0
2 Ga 0.25 0.75 0.5
... | 1.59 | #\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving an... | {u'incar': u'NELM = 100\nIBRION = 8\nLWAVE = False\nSIGMA = 0.05\nMAGMOM = 8*0.6\nENCUT = 600\nISIF = 3\nEDIFF = 1.0E-6\nLEPSILON = True\nLREAL = False\nISMEAR = -5\nPREC = Accurate\nNWRITE = 3\nALGO = Fast\nISPIN = 2\nLORBIT = 11\nICHARG = 1\n', u'nsites': 8, u'space_group': 122, u'material_id': u'mp-5048', u'point_gr... | Li2 Ga2 Te4
1.0
5.801604 0.000000 -2.722088
-1.277192 5.659275 -2.722088
-0.009840 -0.012308 7.522572
Li Ga Te
2 2 4
direct
0.750000 0.250000 0.500000 Li
0.500000 0.500000 0.000000 Li
0.250000 0.750000 0.500000 Ga
0.000000 0.000000 0.000000 Ga
0.889691 0.875000 0.250000 Te
0.625000 0.110309 0.750000 Te
0.125000 0.63969... | [[7.32496093, 0.13567353000000001, 0.23117619], [0.13567353000000001, 7.38619996, 0.28916255], [0.23117619, 0.28916255, 7.70920361]] | [[9.987213090000001, 0.26591918999999903, 0.45343303], [0.26591918999999903, 10.10735198, 0.56714144], [0.45343303, 0.56714144, 10.74064343]] | 2.73 | 7.47 | 10.28 | 1.011993 | true |
mp-9146 | CdHgO2 | 4 | 12 | 69.316379 | Full Formula (Cd1 Hg1 O2)
Reduced Formula: CdHgO2
abc : 3.574162 3.574162 6.461403
angles: 102.000555 102.000556 59.887581
Sites (4)
# SP a b c
--- ---- ------- ------- --------
0 Cd 0 0 0
1 Hg 0.5 0.5 0.5
2 O 0.62049 0.62049 0.818557
... | 0.37 | #\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving an... | {u'incar': u'NELM = 100\nIBRION = 8\nLWAVE = False\nSIGMA = 0.05\nMAGMOM = 4*0.6\nENCUT = 600\nISIF = 3\nEDIFF = 1.0E-6\nLEPSILON = True\nLREAL = False\nISMEAR = -5\nPREC = Accurate\nNWRITE = 3\nALGO = Fast\nISPIN = 2\nLORBIT = 11\nICHARG = 1\n', u'nsites': 4, u'space_group': 12, u'material_id': u'mp-9146', u'point_gro... | Cd1 Hg1 O2
1.0
3.556336 0.005515 -0.356475
1.761616 3.089380 -0.356475
-0.707102 -0.411513 6.409399
Cd Hg O
1 1 2
direct
0.000000 0.000000 0.000000 Cd
0.500000 0.500000 0.500000 Hg
0.620490 0.620490 0.818557 O
0.379510 0.379510 0.181443 O
| [[5.26938914, 0.11489638, 0.28495084], [0.11489638, 5.13883119, 0.1658332], [0.28495169, 0.1658337, 7.01387005]] | [[8.63563872, 0.16804928000000002, 0.63976515], [0.16804928000000002, 8.444657450000001, 0.372325339999999], [0.6397660000000001, 0.37232584, 11.65237733]] | 2.41 | 5.81 | 9.58 | 0.981366 | true |
mp-8281 | Ba(CdAs)2 | 5 | 164 | 142.717983 | Full Formula (Ba1 Cd2 As2)
Reduced Formula: Ba(CdAs)2
abc : 4.600440 4.600440 7.786626
angles: 90.000000 90.000000 119.999999
Sites (5)
# SP a b c
--- ---- -------- -------- --------
0 Ba 0 0 0
1 Cd 0.666667 0.333333 0.37027
2 Cd 0.333333 0... | 0.16 | #\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving an... | {u'incar': u'NELM = 100\nIBRION = 8\nLWAVE = False\nSIGMA = 0.05\nMAGMOM = 5*0.6\nENCUT = 600\nISIF = 3\nEDIFF = 1.0E-6\nLEPSILON = True\nLREAL = False\nISMEAR = -5\nPREC = Accurate\nNWRITE = 3\nALGO = Fast\nISPIN = 2\nLORBIT = 11\nICHARG = 1\n', u'nsites': 5, u'space_group': 164, u'material_id': u'mp-8281', u'point_gr... | Ba1 Cd2 As2
1.0
4.600440 0.000000 0.000000
-2.300220 3.984098 0.000000
0.000000 0.000000 7.786626
Ba Cd As
1 2 2
direct
0.000000 0.000000 0.000000 Ba
0.666667 0.333333 0.370270 Cd
0.333333 0.666667 0.629730 Cd
0.666667 0.333333 0.736826 As
0.333333 0.666667 0.263174 As
| [[133.45580852, 0.0, 0.0], [0.0, 133.45581465, 0.0], [0.0, 0.0, 25.98520278]] | [[144.24406561, 6.58e-06, -1.1e-07], [6.58e-06, 144.24412392, 0.00011866], [-1.1e-07, 0.00011866, 42.96372858]] | 9.88 | 97.63 | 110.48 | 2.043284 | true |
mp-7090 | NaMgSb | 6 | 129 | 167.535342 | Full Formula (Na2 Mg2 Sb2)
Reduced Formula: NaMgSb
abc : 4.658766 4.658766 7.719064
angles: 90.000000 90.000000 90.000000
Sites (6)
# SP a b c
--- ---- ---- ---- --------
0 Na 0.25 0.25 0.357647
1 Na 0.75 0.75 0.642353
2 Mg 0.25 0.75 0
3 Mg 0.75 0.25 0... | 1.04 | #\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving an... | {u'incar': u'NELM = 100\nIBRION = 8\nLWAVE = False\nSIGMA = 0.05\nMAGMOM = 6*0.6\nENCUT = 600\nISIF = 3\nEDIFF = 1.0E-6\nLEPSILON = True\nLREAL = False\nISMEAR = -5\nPREC = Accurate\nNWRITE = 3\nALGO = Fast\nISPIN = 2\nLORBIT = 11\nICHARG = 1\n', u'nsites': 6, u'space_group': 129, u'material_id': u'mp-7090', u'point_gr... | Na2 Mg2 Sb2
1.0
4.658766 0.000000 0.000000
0.000000 4.658766 0.000000
0.000000 0.000000 7.719064
Na Mg Sb
2 2 2
direct
0.250000 0.250000 0.357647 Na
0.750000 0.750000 0.642353 Na
0.250000 0.750000 0.000000 Mg
0.750000 0.250000 0.000000 Mg
0.250000 0.250000 0.772297 Sb
0.750000 0.750000 0.227703 Sb
| [[10.27971175, 0.0, 0.0], [0.0, 10.27971175, 0.0], [0.0, 0.0, 7.93954185]] | [[20.85348901, 5e-08, 4e-08], [5e-08, 20.85347346, 4e-08], [4e-08, 4e-08, 12.61151163]] | 3.08 | 9.5 | 18.11 | 1.257918 | true |
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