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-5795 | CaMg2N2 | 5 | 164 | 67.157874 | Full Formula (Ca1 Mg2 N2)
Reduced Formula: CaMg2N2
abc : 3.559593 3.559593 6.120200
angles: 90.000000 90.000000 120.000007
Sites (5)
# SP a b c
--- ---- -------- -------- --------
0 Ca 0 0 0.5
1 Mg 0.333333 0.666667 0.859185
2 Mg 0.666667 0... | 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 = 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-5795', u'point_gr... | Ca1 Mg2 N2
1.0
3.559593 0.000000 0.000000
-1.779797 3.082698 0.000000
0.000000 0.000000 6.120200
Ca Mg N
1 2 2
direct
0.000000 0.000000 0.500000 Ca
0.333333 0.666667 0.859185 Mg
0.666667 0.333333 0.140815 Mg
0.333333 0.666667 0.233941 N
0.666667 0.333333 0.766059 N
| [[5.68089919, -9.199999999999999e-07, 0.0], [-9.199999999999999e-07, 5.68089932, 0.0], [0.0, 0.0, 6.20570565]] | [[14.77136567, -2.1e-07, 0.0], [-2.1e-07, 14.77135191, 0.00037104], [0.0, 0.00037104, 25.45406138]] | 2.42 | 5.86 | 18.33 | 1.263162 | true |
mp-8658 | CsNaSe | 6 | 129 | 208.907664 | Full Formula (Cs2 Na2 Se2)
Reduced Formula: CsNaSe
abc : 5.038300 5.038300 8.229744
angles: 90.000000 90.000000 90.000000
Sites (6)
# SP a b c
--- ---- ---- ---- -------
0 Cs 0.25 0.25 0.65342
1 Cs 0.75 0.75 0.34658
2 Na 0.25 0.75 0
3 Na 0.75 0.25 0
4... | 2.03 | #\#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-8658', u'point_gr... | Cs2 Na2 Se2
1.0
5.038300 0.000000 0.000000
0.000000 5.038300 0.000000
0.000000 0.000000 8.229744
Cs Na Se
2 2 2
direct
0.250000 0.250000 0.653420 Cs
0.750000 0.750000 0.346580 Cs
0.250000 0.750000 0.000000 Na
0.750000 0.250000 0.000000 Na
0.750000 0.750000 0.804330 Se
0.250000 0.250000 0.195670 Se
| [[4.11541423, 0.0, 0.0], [0.0, 4.11541423, 0.0], [0.0, 0.0, 4.05091446]] | [[9.8174447, 6.000000000000001e-08, -5e-08], [6.000000000000001e-08, 9.817422350000001, -5e-08], [-5e-08, -5e-08, 9.31043816]] | 2.02 | 4.09 | 9.65 | 0.984527 | true |
mp-7909 | Al2CdTe4 | 7 | 82 | 236.556016 | Full Formula (Al2 Cd1 Te4)
Reduced Formula: Al2CdTe4
abc : 6.290421 6.290422 7.451459
angles: 114.966808 114.966819 90.000002
Sites (7)
# SP a b c
--- ---- -------- -------- --------
0 Al 0.25 0.75 0.5
1 Al 0.5 0.5 0
2 Cd 0 0 ... | 1.62 | #\#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 = 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': 82, u'material_id': u'mp-7909', u'point_gro... | Al2 Cd1 Te4
1.0
5.754149 0.000001 -2.541490
-1.122525 5.643596 -2.541489
-0.148811 -0.181325 7.447766
Al Cd Te
2 1 4
direct
0.250000 0.750000 0.500000 Al
0.500000 0.500000 0.000000 Al
0.000000 0.000000 0.000000 Cd
0.410134 0.394680 0.274843 Te
0.119837 0.589866 0.725157 Te
0.605320 0.135291 0.725157 Te
0.864709 0.88016... | [[7.98836949, -0.00416104, -0.00778323], [-0.00420414, 7.98670753, -0.00945872], [-0.00776004, -0.00947776, 7.97420778]] | [[10.74098861, -0.01777209, -0.0330938], [-0.01781519, 10.73390614, -0.04038775], [-0.03307061, -0.04040679, 10.68049496]] | 2.83 | 7.98 | 10.72 | 1.030195 | true |
mp-23486 | RbNiCl3 | 10 | 194 | 256.282654 | Full Formula (Rb2 Ni2 Cl6)
Reduced Formula: RbNiCl3
abc : 7.056163 7.056162 5.943625
angles: 90.000000 90.000000 119.999998
Sites (10)
# SP a b c
--- ---- -------- -------- ----
0 Rb 0.666667 0.333333 0.25
1 Rb 0.333333 0.666667 0.75
2 Ni 0 0 ... | 0.72 | #\#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 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': 10, u'space_group': 194, u'material_id': u'mp-23486'... | Rb2 Ni2 Cl6
1.0
7.056163 0.000000 0.000000
-3.528081 6.110816 0.000000
0.000000 0.000000 5.943625
Rb Ni Cl
2 2 6
direct
0.666667 0.333333 0.250000 Rb
0.333333 0.666667 0.750000 Rb
0.000000 0.000000 0.500000 Ni
0.000000 0.000000 0.000000 Ni
0.844974 0.689948 0.750000 Cl
0.155026 0.844974 0.250000 Cl
0.689948 0.844974 0.... | [[3.18142485, 2.6e-07, 0.0], [2.6e-07, 3.18142443, 0.0], [0.0, 0.0, 4.14079704]] | [[8.30889643, -7.000000000000002e-08, 0.0], [-7.000000000000002e-08, 8.30943593, 0.0], [0.0, 0.0, 14.218949720000001]] | 1.87 | 3.5 | 10.28 | 1.011993 | true |
mp-15703 | BeCN2 | 8 | 122 | 49.479355 | Full Formula (Be2 C2 N4)
Reduced Formula: BeCN2
abc : 3.763663 3.763662 4.391339
angles: 115.374463 115.374468 89.999996
Sites (8)
# SP a b c
--- ---- -------- -------- ----
0 Be 0 0 0
1 Be 0.25 0.75 0.5
2 C 0.5 0.5 0
3 C ... | 3.85 | #\#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 = 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-15703', u'point_g... | Be2 C2 N4
1.0
3.426435 0.000000 -1.557145
-0.707645 3.352565 -1.557145
-0.072072 -0.088872 4.389848
Be C N
2 2 4
direct
0.000000 0.000000 0.000000 Be
0.250000 0.750000 0.500000 Be
0.500000 0.500000 0.000000 C
0.750000 0.250000 0.500000 C
0.420386 0.375000 0.250000 N
0.125000 0.579614 0.750000 N
0.625000 0.170386 0.7500... | [[4.76828146, 0.02088116, 0.03726112], [0.02088116, 4.77709575, 0.045947760000000004], [0.03726112, 0.045947760000000004, 4.83334075]] | [[7.05972845, 0.07526071000000001, 0.13432549], [0.07526071000000001, 7.091535840000001, 0.16563877999999901], [0.13432549, 0.16563877999999901, 7.29427201]] | 2.19 | 4.79 | 7.15 | 0.854306 | true |
mp-7439 | K3Cu3P2 | 8 | 166 | 188.881091 | Full Formula (K3 Cu3 P2)
Reduced Formula: K3Cu3P2
abc : 7.429815 7.429815 7.429815
angles: 45.322395 45.322390 45.322393
Sites (8)
# SP a b c
--- ---- -------- -------- --------
0 K 0.908084 0.908084 0.908084
1 K 0.5 0.5 0.5
2 K 0.091916 0.... | 1.29 | #\#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 = 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': 166, u'material_id': u'mp-7439', u'point_gr... | K3 Cu3 P2
1.0
5.284401 0.001147 5.222763
2.182043 4.812857 5.222763
0.001779 0.001147 7.429815
K Cu P
3 3 2
direct
0.908084 0.908084 0.908084 K
0.500000 0.500000 0.500000 K
0.091916 0.091916 0.091916 K
0.500000 0.000000 0.500000 Cu
0.500000 0.500000 0.000000 Cu
0.000000 0.500000 0.500000 Cu
0.256428 0.256428 0.256428 P... | [[7.79165656, -0.23985046000000002, -0.89040159], [-0.23985046000000002, 8.00901996, -0.57408813], [-0.89040159, -0.57408813, 6.03246963]] | [[11.92030642, -0.12248122999999901, -0.454508859999999], [-0.12248122999999901, 12.032000889999999, -0.29300645000000003], [-0.454508859999999, -0.29300645000000003, 11.01530549]] | 2.7 | 7.28 | 11.66 | 1.066699 | true |
mp-10408 | K2CN2 | 5 | 12 | 93.620587 | Full Formula (K2 C1 N2)
Reduced Formula: K2CN2
abc : 4.097267 4.097266 5.917930
angles: 76.258202 76.258210 89.514841
Sites (5)
# SP a b c
--- ---- -------- -------- --------
0 K 0.675266 0.675266 0.708093
1 K 0.324734 0.324734 0.291907
2 C 0 ... | 3.15 | #\#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': 12, u'material_id': u'mp-10408', u'point_gr... | K2 C1 N2
1.0
3.981024 -0.017753 0.968881
-0.182360 3.976884 0.968881
0.006590 0.006869 5.917922
K C N
2 1 2
direct
0.675266 0.675266 0.708093 K
0.324734 0.324734 0.291907 K
0.000000 0.000000 0.000000 C
0.847610 0.847610 0.206453 N
0.152390 0.152390 0.793547 N
| [[2.54814941, 0.21686573, -0.29423084], [0.21686573, 2.56609917, -0.30665971000000003], [-0.29423024000000003, -0.30665909, 2.90916941]] | [[6.86290445, 0.49995929000000006, -0.8376956], [0.49995929000000006, 6.9042001200000005, -0.8730440700000001], [-0.837695, -0.87304345, 8.07226047]] | 1.64 | 2.67 | 7.28 | 0.862131 | true |
mp-7979 | K2PdF6 | 9 | 164 | 142.097828 | Full Formula (K2 Pd1 F6)
Reduced Formula: K2PdF6
abc : 5.853547 5.853548 4.788710
angles: 90.000000 90.000000 120.000001
Sites (9)
# SP a b c
--- ---- -------- -------- --------
0 K 0.333333 0.666667 0.718461
1 K 0.666667 0.333333 0.281539
2 Pd 0 ... | 2.04 | #\#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 = 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': 164, u'material_id': u'mp-7979', u'point_gr... | K2 Pd1 F6
1.0
5.853547 0.000000 0.000000
-2.926774 5.069321 0.000000
0.000000 0.000000 4.788710
K Pd F
2 1 6
direct
0.333333 0.666667 0.718461 K
0.666667 0.333333 0.281539 K
0.000000 0.000000 0.000000 Pd
0.838319 0.161681 0.777381 F
0.838319 0.676639 0.777381 F
0.323361 0.161681 0.777381 F
0.161681 0.838319 0.222619 F
... | [[2.52220218, -2.5e-07, 0.0], [-2.5e-07, 2.5222027799999998, 0.0], [0.0, 0.0, 2.34695712]] | [[7.32964002, 3.9999999999999994e-08, -1e-08], [3.9999999999999994e-08, 7.3298836, 0.00059258], [-1e-08, 0.00059258, 11.63969693]] | 1.57 | 2.46 | 8.77 | 0.943 | true |
mp-541911 | HfNCl | 6 | 166 | 106.053761 | Full Formula (Hf2 N2 Cl2)
Reduced Formula: HfNCl
abc : 9.728793 9.728793 9.728793
angles: 21.260220 21.260213 21.260215
Sites (6)
# SP a b c
--- ---- -------- -------- --------
0 Hf 0.121014 0.121014 0.121014
1 Hf 0.878986 0.878986 0.878986
2 N 0.196833... | 2.21 | #\#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 = 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-541911', u'point_... | Hf2 N2 Cl2
1.0
3.568104 0.025670 9.050822
1.740571 3.114875 9.050822
0.043392 0.025670 9.728662
Hf N Cl
2 2 2
direct
0.121014 0.121014 0.121014 Hf
0.878986 0.878986 0.878986 Hf
0.196833 0.196833 0.196833 N
0.803167 0.803167 0.803167 N
0.390791 0.390791 0.390791 Cl
0.609209 0.609209 0.609209 Cl
| [[5.45902319, -0.03647751, -0.32064369], [-0.03647751, 5.49910935, -0.18968884], [-0.32064369, -0.18968884, 3.8533666699999998]] | [[13.3738008, -0.18353469, -1.61168014], [-0.18353469, 13.57617659, -0.95345249], [-1.61168014, -0.95345249, 5.282694790000001]] | 2.22 | 4.94 | 10.74 | 1.031004 | true |
mp-9732 | BaNaP | 9 | 189 | 260.890875 | Full Formula (Ba3 Na3 P3)
Reduced Formula: BaNaP
abc : 8.006192 8.006192 4.699766
angles: 90.000000 90.000000 119.999999
Sites (9)
# SP a b c
--- ---- -------- -------- ---
0 Ba 0 0.588374 0.5
1 Ba 0.588374 0 0.5
2 Ba 0.411626 0.411626 0.5
3 ... | 0.86 | #\#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 = 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': 189, u'material_id': u'mp-9732', u'point_gr... | Ba3 Na3 P3
1.0
8.006192 0.000000 0.000000
-4.003096 6.933566 0.000000
0.000000 0.000000 4.699766
Ba Na P
3 3 3
direct
0.000000 0.588374 0.500000 Ba
0.588374 0.000000 0.500000 Ba
0.411626 0.411626 0.500000 Ba
0.242117 0.000000 0.000000 Na
0.757883 0.757883 0.000000 Na
0.000000 0.242117 0.000000 Na
0.666667 0.333333 0.00... | [[8.52510671, 0.0, 0.0], [0.0, 8.52510755, 0.0], [0.0, 0.0, 8.88779452]] | [[20.178843479999998, 0.00061701, -3.0000000000000004e-08], [0.00061701, 20.17960527, -5e-08], [-3.0000000000000004e-08, -5e-08, 22.95342933]] | 2.94 | 8.65 | 21.1 | 1.324282 | true |
mp-7104 | CsCaF3 | 5 | 221 | 96.290127 | Full Formula (Cs1 Ca1 F3)
Reduced Formula: CsCaF3
abc : 4.583465 4.583465 4.583465
angles: 90.000000 90.000000 90.000000
Sites (5)
# SP a b c
--- ---- --- --- ---
0 Cs 0 0 0
1 Ca 0.5 0.5 0.5
2 F 0 0.5 0.5
3 F 0.5 0 0.5
4 F 0.5 0.5 0 | 6.9 | #\#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': 221, u'material_id': u'mp-7104', u'point_gr... | Cs1 Ca1 F3
1.0
4.583465 0.000000 0.000000
0.000000 4.583465 0.000000
0.000000 0.000000 4.583465
Cs Ca F
1 1 3
direct
0.000000 0.000000 0.000000 Cs
0.500000 0.500000 0.500000 Ca
0.000000 0.500000 0.500000 F
0.500000 0.000000 0.500000 F
0.500000 0.500000 0.000000 F
| [[2.30806428, 0.0, 0.0], [0.0, 2.30806428, 0.0], [0.0, 0.0, 2.30806428]] | [[9.201128319999999, 0.0, 0.0], [0.0, 9.20125509, 0.0], [0.0, 0.0, 9.20086253]] | 1.52 | 2.31 | 9.2 | 0.963788 | true |
mp-9569 | Ca(ZnP)2 | 5 | 164 | 97.12853 | Full Formula (Ca1 Zn2 P2)
Reduced Formula: Ca(ZnP)2
abc : 4.047936 4.047937 6.844612
angles: 90.000000 90.000000 119.999996
Sites (5)
# SP a b c
--- ---- -------- -------- --------
0 Ca 0 0 0
1 Zn 0.333333 0.666667 0.633289
2 Zn 0.666667 0.... | 0.88 | #\#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 = 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-9569', u'point_gr... | Ca1 Zn2 P2
1.0
4.047936 0.000000 0.000000
-2.023968 3.505616 0.000000
0.000000 0.000000 6.844612
Ca Zn P
1 2 2
direct
0.000000 0.000000 0.000000 Ca
0.333333 0.666667 0.633289 Zn
0.666667 0.333333 0.366711 Zn
0.666667 0.333333 0.738108 P
0.333333 0.666667 0.261892 P
| [[11.34198327, 0.0, 0.0], [0.0, 11.3419871, 0.0], [0.0, 0.0, 10.67252034]] | [[18.36842213, -3.2e-07, -2e-08], [-3.2e-07, 18.36851594, 4.108e-05], [-2e-08, 4.108e-05, 23.9388791]] | 3.33 | 11.12 | 20.23 | 1.305996 | true |
mp-3744 | NaNbO2 | 8 | 194 | 90.708903 | Full Formula (Na2 Nb2 O4)
Reduced Formula: NaNbO2
abc : 2.993870 2.993870 11.685662
angles: 90.000000 90.000000 119.999995
Sites (8)
# SP a b c
--- ---- -------- -------- --------
0 Na 0 0 0
1 Na 0 0 0.5
2 Nb 0.333333 0.666667 ... | 1.38 | #\#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-3744', u'point_gr... | Na2 Nb2 O4
1.0
2.993870 0.000000 0.000000
-1.496935 2.592768 0.000000
0.000000 0.000000 11.685662
Na Nb O
2 2 4
direct
0.000000 0.000000 0.000000 Na
0.000000 0.000000 0.500000 Na
0.333333 0.666667 0.750000 Nb
0.666667 0.333333 0.250000 Nb
0.333333 0.666667 0.363009 O
0.666667 0.333333 0.863009 O
0.333333 0.666667 0.136... | [[10.55394153, 0.0, 0.0], [0.0, 10.5539458, 0.0], [0.0, 0.0, 3.50322003]] | [[13.811729979999999, -4e-08, 0.0], [-4e-08, 13.81172557, 0.0], [0.0, 0.0, 5.9622929]] | 2.86 | 8.2 | 11.2 | 1.049218 | true |
mp-570324 | Rb2TeBr6 | 9 | 87 | 344.065016 | Full Formula (Rb2 Te1 Br6)
Reduced Formula: Rb2TeBr6
abc : 7.828952 7.828951 7.884007
angles: 119.769271 119.769267 90.000000
Sites (9)
# SP a b c
--- ---- -------- -------- --------
0 Rb 0.25 0.75 0.5
1 Rb 0.75 0.25 0.5
2 Te 0 0 ... | 2.1 | #\#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': 87, u'material_id': u'mp-570324', u'point_g... | Rb2 Te1 Br6
1.0
6.794183 0.000000 -3.889931
-2.227135 6.418784 -3.889931
0.003237 0.004549 7.884005
Rb Te Br
2 1 6
direct
0.250000 0.750000 0.500000 Rb
0.750000 0.250000 0.500000 Rb
0.000000 0.000000 0.000000 Te
0.267224 0.774695 1.000000 Br
0.756293 0.756293 0.512586 Br
0.774695 0.732776 1.000000 Br
0.225305 0.267224 ... | [[3.6887081, -0.00377975, -0.00469737], [-0.00377999, 3.68608444, -0.0066019600000000005], [-0.0046971800000000005, -0.0066021, 3.6831931300000003]] | [[12.672908399999999, -0.39050254, -0.48451508], [-0.39050278, 12.40071805, -0.68123374], [-0.48451489000000003, -0.6812338800000001, 12.10259791]] | 1.92 | 3.69 | 12.39 | 1.093071 | true |
mp-7077 | KAuS | 6 | 63 | 178.777628 | Full Formula (K2 Au2 S2)
Reduced Formula: KAuS
abc : 5.049422 5.049422 7.152153
angles: 90.000000 90.000000 101.369332
Sites (6)
# SP a b c
--- ---- -------- -------- ----
0 K 0.622637 0.377362 0.25
1 K 0.377362 0.622637 0.75
2 Au 0 0 0
3 ... | 2.1 | #\#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': 63, u'material_id': u'mp-7077', u'point_gro... | K2 Au2 S2
1.0
5.049190 0.048371 0.000000
-1.042782 4.940574 0.000000
0.000000 0.000000 7.152153
K Au S
2 2 2
direct
0.622637 0.377362 0.250000 K
0.377362 0.622637 0.750000 K
0.000000 0.000000 0.000000 Au
0.000000 0.000000 0.500000 Au
0.192077 0.807923 0.250000 S
0.807923 0.192077 0.750000 S
| [[3.68844065, -0.29998915, 0.0], [-0.29998915, 3.5557912, 0.0], [0.0, 0.0, 5.7747127]] | [[6.9606907499999995, -1.01927506, -4e-08], [-1.01927506, 6.51056291, -7e-08], [-4e-08, -7e-08, 27.420433700000004]] | 2.08 | 4.34 | 13.63 | 1.134496 | true |
mp-7589 | Mg2NF | 8 | 141 | 90.655671 | Full Formula (Mg4 N2 F2)
Reduced Formula: Mg2NF
abc : 4.220230 4.220231 5.900326
angles: 110.954519 110.954525 90.000006
Sites (8)
# SP a b c
--- ---- -------- -------- --------
0 Mg 0.086979 0.336979 0.173959
1 Mg 0.336979 0.086979 0.673959
2 Mg 0.913021 ... | 2.13 | #\#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': 141, u'material_id': u'mp-7589', u'point_gr... | Mg4 N2 F2
1.0
3.938744 0.000000 -1.515467
-0.583090 3.895345 -1.515467
0.009280 0.010773 5.900309
Mg N F
4 2 2
direct
0.086979 0.336979 0.173959 Mg
0.336979 0.086979 0.673959 Mg
0.913021 0.663021 0.826041 Mg
0.663021 0.913021 0.326041 Mg
0.875000 0.125000 0.750000 N
0.125000 0.875000 0.250000 N
0.375000 0.625000 0.7500... | [[3.7334677, 0.03171626, 0.07101159], [0.03171626, 3.74296367, 0.08243273], [0.07101159, 0.08243273, 3.8907065]] | [[10.28966913, 0.43725347999999903, 0.97917262], [0.43725347999999903, 10.42067293, 1.1367409], [0.97917262, 1.1367409, 12.45934309]] | 1.95 | 3.79 | 11.06 | 1.043755 | true |
mp-27422 | CsBiF6 | 8 | 148 | 168.195939 | Full Formula (Cs1 Bi1 F6)
Reduced Formula: CsBiF6
abc : 5.552349 5.552349 5.552350
angles: 95.949639 95.949629 95.949635
Sites (8)
# SP a b c
--- ---- -------- -------- --------
0 Cs 0.5 0.5 0.5
1 Bi 0 0 0
2 F 0.216768 0.915052 ... | 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 = 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': 148, u'material_id': u'mp-27422', u'point_g... | Cs1 Bi1 F6
1.0
5.523306 -0.009515 -0.567082
-0.627320 5.487574 -0.567083
-0.008504 -0.009515 5.552335
Cs Bi F
1 1 6
direct
0.500000 0.500000 0.500000 Cs
0.000000 0.000000 0.000000 Bi
0.216768 0.915052 0.293846 F
0.915052 0.293846 0.216768 F
0.706154 0.783232 0.084948 F
0.084948 0.706154 0.783232 F
0.783232 0.084948 0.7... | [[2.18964593, 0.00391437, 0.0031628999999999997], [0.00391451, 2.19052718, 0.00353837], [0.00316273, 0.00353852, 2.18900663]] | [[5.86276869, 0.5001738600000001, 0.40409872], [0.500174, 5.9753672, 0.45214395], [0.40409855, 0.4521441, 5.78102855]] | 1.48 | 2.19 | 5.87 | 0.768638 | true |
mp-3762 | VCu3S4 | 8 | 215 | 158.592377 | Full Formula (V1 Cu3 S4)
Reduced Formula: VCu3S4
abc : 5.412868 5.412868 5.412868
angles: 90.000000 90.000000 90.000000
Sites (8)
# SP a b c
--- ---- -------- -------- --------
0 V 0 0 0
1 Cu 0 0.5 0
2 Cu 0 0 0.... | 1.03 | #\#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 = 1*5 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': 8, u'space_group': 215, u'material_id': u'mp-3762', u'poin... | V1 Cu3 S4
1.0
5.412868 0.000000 0.000000
0.000000 5.412868 0.000000
0.000000 0.000000 5.412868
V Cu S
1 3 4
direct
0.000000 0.000000 0.000000 V
0.000000 0.500000 0.000000 Cu
0.000000 0.000000 0.500000 Cu
0.500000 0.000000 0.000000 Cu
0.763324 0.236676 0.763324 S
0.236676 0.763324 0.763324 S
0.763324 0.763324 0.236676 S... | [[7.20610481, 0.0, 0.0], [0.0, 7.20610481, 0.0], [0.0, 0.0, 7.20610481]] | [[7.654029100000001, 1e-08, 1e-08], [1e-08, 7.65393816, 1e-08], [1e-08, 1e-08, 7.65335823]] | 2.68 | 7.21 | 7.65 | 0.883661 | true |
mp-764673 | Na3VO4 | 8 | 121 | 123.929098 | Full Formula (Na3 V1 O4)
Reduced Formula: Na3VO4
abc : 5.981833 5.981833 5.981833
angles: 129.597641 129.597641 74.050826
Sites (8)
# SP a b c
--- ---- -------- -------- --------
0 Na 0.5 0.5 0
1 Na 0.75 0.25 0.5
2 Na 0.25 0.75 ... | 3.9 | #\#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*0.6 1*5 4*0.6\nLDAUL = 0 2 0\nLDAUJ = 0 0 0\nENCUT = 600\nISIF = 3\nLDAUU = 0 3.25 0\nEDIFF = 1.0E-6\nLEPSILON = True\nLREAL = False\nISMEAR = -5\nPREC = Accurate\nNWRITE = 3\nLDAU = True\nLMAXMIX = 4\nALGO = Fast\... | Na3 V1 O4
1.0
-2.547052 2.547052 4.775707
2.547052 -2.547052 4.775707
2.547052 2.547052 -4.775707
Na V O
3 1 4
direct
0.500000 0.500000 0.000000 Na
0.750000 0.250000 0.500000 Na
0.250000 0.750000 0.500000 Na
0.000000 0.000000 0.000000 V
0.695751 0.094328 0.000000 O
0.304249 0.304249 0.398577 O
0.905672 0.905672 0.60142... | [[2.65301881, 0.0, 0.0], [0.0, 2.65301881, 0.0], [0.0, 0.0, 2.6431336500000002]] | [[5.50670367, -1e-08, 0.0], [-1e-08, 5.506723709999999, 0.0], [0.0, 0.0, 5.49077142]] | 1.63 | 2.65 | 5.5 | 0.740363 | true |
mp-28479 | Sc2CCl2 | 5 | 164 | 104.048593 | Full Formula (Sc2 C1 Cl2)
Reduced Formula: Sc2CCl2
abc : 3.448989 3.448989 10.100014
angles: 90.000000 90.000000 119.999994
Sites (5)
# SP a b c
--- ---- -------- -------- --------
0 Sc 0.666667 0.333333 0.621897
1 Sc 0.333333 0.666667 0.378103
2 C 0 ... | 0.88 | #\#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 = 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-28479', u'point_g... | Sc2 C1 Cl2
1.0
3.448989 0.000000 0.000000
-1.724494 2.986912 0.000000
0.000000 0.000000 10.100014
Sc C Cl
2 1 2
direct
0.666667 0.333333 0.621897 Sc
0.333333 0.666667 0.378103 Sc
0.000000 0.000000 0.500000 C
0.666667 0.333333 0.212614 Cl
0.333333 0.666667 0.787386 Cl
| [[8.50856218, 1.42e-06, 0.0], [1.42e-06, 8.50856166, 0.0], [0.0, 0.0, 3.11840626]] | [[29.70892491, 5.3e-07, 0.0], [5.3e-07, 29.708241190000003, -2.05e-06], [0.0, -2.05e-06, 3.40435627]] | 2.59 | 6.71 | 20.94 | 1.320977 | true |
mp-570256 | Ag2HgI4 | 7 | 111 | 280.266709 | Full Formula (Ag2 Hg1 I4)
Reduced Formula: Ag2HgI4
abc : 6.566390 6.566390 6.500072
angles: 90.000000 90.000000 90.000000
Sites (7)
# SP a b c
--- ---- -------- -------- --------
0 Ag 0 0.5 0.5
1 Ag 0.5 0 0.5
2 Hg 0 0 ... | 1.1 | #\#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-570256', u'point_... | Ag2 Hg1 I4
1.0
6.566390 0.000000 0.000000
0.000000 6.566390 0.000000
0.000000 0.000000 6.500072
Ag Hg I
2 1 4
direct
0.000000 0.500000 0.500000 Ag
0.500000 0.000000 0.500000 Ag
0.000000 0.000000 0.000000 Hg
0.739365 0.739365 0.240397 I
0.260635 0.739365 0.759603 I
0.260635 0.260635 0.240397 I
0.739365 0.260635 0.759603... | [[5.31910642, 0.0, 0.0], [0.0, 5.31910642, 0.0], [0.0, 0.0, 5.6207996399999995]] | [[8.94308432, 3.0000000000000004e-08, 0.0], [3.0000000000000004e-08, 8.94302228, 0.0], [0.0, 0.0, 10.06965392]] | 2.33 | 5.42 | 9.32 | 0.969416 | true |
mp-7949 | Rb2GeF6 | 9 | 164 | 152.334039 | Full Formula (Rb2 Ge1 F6)
Reduced Formula: Rb2GeF6
abc : 5.964277 5.964278 4.944822
angles: 90.000000 90.000000 120.000001
Sites (9)
# SP a b c
--- ---- -------- -------- --------
0 Rb 0.333333 0.666667 0.700702
1 Rb 0.666667 0.333333 0.299298
2 Ge 0 ... | 5.8 | #\#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 = 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': 164, u'material_id': u'mp-7949', u'point_gr... | Rb2 Ge1 F6
1.0
5.964277 0.000000 0.000000
-2.982139 5.165216 0.000000
0.000000 0.000000 4.944822
Rb Ge F
2 1 6
direct
0.333333 0.666667 0.700702 Rb
0.666667 0.333333 0.299298 Rb
0.000000 0.000000 0.000000 Ge
0.852750 0.147250 0.790486 F
0.852750 0.705499 0.790486 F
0.294501 0.147250 0.790486 F
0.147250 0.852750 0.20951... | [[2.08667849, -2e-07, 0.0], [-2e-07, 2.08667898, 0.0], [0.0, 0.0, 2.03743238]] | [[6.28196977, 4.5999999999999994e-07, 0.0], [4.5999999999999994e-07, 6.281931200000001, -0.00026674], [0.0, -0.00026674, 10.01152998]] | 1.44 | 2.07 | 7.53 | 0.876795 | true |
mp-37879 | LiYSe2 | 8 | 141 | 188.257626 | Full Formula (Li2 Y2 Se4)
Reduced Formula: LiYSe2
abc : 8.059955 10.714406 7.059538
angles: 29.125960 55.183813 41.203739
Sites (8)
# SP a b c
--- ---- --------- --------- --------
0 Li 0.249986 0.500004 1e-05
1 Li 0.500014 0.999996 0.99999
2 Y -1.... | 1.55 | #\#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 = 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': 141, u'material_id': u'mp-37879', u'point_g... | Li2 Y2 Se4
1.0
8.059955 0.000727 -0.000256
8.060583 7.058496 0.055875
4.030291 4.732008 3.346928
Li Y Se
2 2 4
direct
0.249986 0.500004 0.000010 Li
0.500014 0.999996 0.999990 Li
-0.000018 1.000032 0.999982 Y
0.750018 0.499968 0.000018 Y
0.246817 1.000092 0.506315 Se
0.503183 0.499908 0.493685 Se
0.996837 0.500036 0.506... | [[7.16415532, -0.00049977, -0.00079729], [-0.00049978, 6.91124641, -0.17778667], [-0.00079731, -0.17778676000000002, 7.04099548]] | [[23.225938499999998, 0.11964628000000001, 0.06162535], [0.11964627, 25.48505629, 1.26723461], [0.06162533, 1.2672345200000001, 24.18823892]] | 2.65 | 7.04 | 24.3 | 1.385606 | true |
mp-7907 | Al2ZnSe4 | 7 | 82 | 174.34519 | Full Formula (Al2 Zn1 Se4)
Reduced Formula: Al2ZnSe4
abc : 5.631947 5.631947 6.787625
angles: 114.511057 114.511053 90.000000
Sites (7)
# SP a b c
--- ---- -------- -------- ------
0 Al 0.25 0.75 0.5
1 Al 0.5 0.5 0
2 Zn 0 0 ... | 2.15 | #\#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': 82, u'material_id': u'mp-7907', u'point_gro... | Al2 Zn1 Se4
1.0
5.134581 -0.000000 -2.314067
-1.042910 5.027550 -2.314067
-0.029754 -0.036560 6.787461
Al Zn Se
2 1 4
direct
0.250000 0.750000 0.500000 Al
0.500000 0.500000 0.000000 Al
0.000000 0.000000 0.000000 Zn
0.394825 0.380678 0.264100 Se
0.116579 0.605175 0.735900 Se
0.619322 0.130726 0.735900 Se
0.869274 0.8834... | [[6.28120445, 0.00659867, 0.01189107], [0.00657739, 6.28393686, 0.01462252], [0.01190286, 0.01461293, 6.30224023]] | [[9.15684447, 0.01822109, 0.03288038], [0.01819981, 9.16444724, 0.040375999999999], [0.03289217, 0.04036641, 9.21479648]] | 2.51 | 6.29 | 9.18 | 0.962843 | true |
mp-23025 | LaClO | 6 | 129 | 118.910449 | Full Formula (La2 Cl2 O2)
Reduced Formula: LaClO
abc : 4.133867 4.133867 6.958362
angles: 90.000000 90.000000 90.000000
Sites (6)
# SP a b c
--- ---- ---- ---- --------
0 La 0.75 0.75 0.826344
1 La 0.25 0.25 0.173656
2 Cl 0.25 0.25 0.630687
3 Cl 0.75 0.... | 4.07 | #\#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 = 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-23025', u'point_g... | La2 Cl2 O2
1.0
4.133867 0.000000 0.000000
0.000000 4.133867 0.000000
0.000000 0.000000 6.958362
La Cl O
2 2 2
direct
0.750000 0.750000 0.826344 La
0.250000 0.250000 0.173656 La
0.250000 0.250000 0.630687 Cl
0.750000 0.750000 0.369313 Cl
0.750000 0.250000 0.000000 O
0.250000 0.750000 0.000000 O
| [[4.3824954, 0.0, 0.0], [0.0, 4.3824954, 0.0], [0.0, 0.0, 4.09215552]] | [[21.33763434, -1e-08, 1e-08], [-1e-08, 21.33550141, 0.0], [1e-08, 0.0, 12.27066408]] | 2.07 | 4.29 | 18.31 | 1.262688 | true |
mp-30062 | Cs2PtBr6 | 9 | 225 | 337.21041 | Full Formula (Cs2 Pt1 Br6)
Reduced Formula: Cs2PtBr6
abc : 7.812776 7.812775 7.812775
angles: 59.999997 59.999998 59.999997
Sites (9)
# SP a b c
--- ---- -------- -------- --------
0 Cs 0.75 0.75 0.75
1 Cs 0.25 0.25 0.25
2 Pt 0 0 ... | 1.43 | #\#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 = 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': 225, u'material_id': u'mp-30062', u'point_g... | Cs2 Pt1 Br6
1.0
6.766062 0.000000 3.906388
2.255354 6.379104 3.906388
0.000000 0.000000 7.812775
Cs Pt Br
2 1 6
direct
0.750000 0.750000 0.750000 Cs
0.250000 0.250000 0.250000 Cs
0.000000 0.000000 0.000000 Pt
0.227449 0.772551 0.772551 Br
0.227449 0.772551 0.227449 Br
0.772551 0.227449 0.772551 Br
0.772551 0.227449 0.2... | [[3.52142872, 0.0, 2.6e-07], [0.0, 3.52142825, 1.8e-07], [2.6e-07, 1.8e-07, 3.52142833]] | [[7.78350558, -0.00129243, 1.899999999999999e-07], [-0.00129243, 7.785322069999999, 1.3e-07], [1.899999999999999e-07, 1.3e-07, 7.78343818]] | 1.88 | 3.52 | 7.78 | 0.89098 | true |
mp-7849 | AlAsO4 | 6 | 82 | 101.943674 | Full Formula (Al1 As1 O4)
Reduced Formula: AlAsO4
abc : 5.282980 5.282981 5.282980
angles: 87.578560 121.407730 121.407724
Sites (6)
# SP a b c
--- ---- -------- -------- --------
0 Al 0 0 0
1 As 0.5 0.25 0.75
2 O 0.615794 0.99842 ... | 4.25 | #\#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 = 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': 82, u'material_id': u'mp-7849', u'point_gro... | Al1 As1 O4
1.0
4.573172 -0.184470 -2.638551
-3.005798 4.344544 -0.001114
-0.127627 0.184470 5.278216
Al As O
1 1 4
direct
0.000000 0.000000 0.000000 Al
0.500000 0.250000 0.750000 As
0.615794 0.998420 0.868138 O
0.130281 0.131862 0.747656 O
0.384206 0.252344 0.382625 O
0.869719 0.617375 0.001580 O
| [[2.4143706, -0.00871852, -0.01015588], [-0.00871563, 2.42093981, 0.01468159], [-0.01015836, 0.014679880000000001, 2.42544537]] | [[4.19724996, -0.13618434000000001, -0.15859201], [-0.13618145, 4.299790290000001, 0.22920097], [-0.15859449, 0.22919926000000002, 4.369995569999999]] | 1.56 | 2.42 | 4.29 | 0.632457 | true |
mp-29585 | K4CdAs2 | 7 | 166 | 277.955975 | Full Formula (K4 Cd1 As2)
Reduced Formula: K4CdAs2
abc : 9.974087 9.974087 9.974087
angles: 34.093797 34.093795 34.093796
Sites (7)
# SP a b c
--- ---- -------- -------- --------
0 K 0.208403 0.208403 0.208403
1 K 0.791597 0.791597 0.791597
2 K 0.3918... | 0.61 | #\#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 = 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': 166, u'material_id': u'mp-29585', u'point_g... | K4 Cd1 As2
1.0
5.606048 0.011189 8.249516
2.546015 4.994568 8.249516
0.018222 0.011189 9.974064
K Cd As
4 1 2
direct
0.208403 0.208403 0.208403 K
0.791597 0.791597 0.791597 K
0.391803 0.391803 0.391803 K
0.608197 0.608197 0.608197 K
0.000000 0.000000 0.000000 Cd
0.910498 0.910498 0.910498 As
0.089502 0.089502 0.089502 ... | [[4.9278027600000005, 0.09928163, 0.52388229], [0.09928163, 4.82708333, 0.32168871], [0.52388229, 0.32168871, 6.46358513]] | [[8.02930344, 0.20313881, 1.03272933], [0.20313881, 7.83605689, 0.63535212], [1.03272933, 0.63535212, 10.77116336]] | 2.33 | 5.41 | 8.88 | 0.948413 | true |
mp-29209 | Ba(MgBi)2 | 5 | 164 | 175.928309 | Full Formula (Ba1 Mg2 Bi2)
Reduced Formula: Ba(MgBi)2
abc : 4.932603 4.932602 8.349353
angles: 90.000000 90.000000 119.999998
Sites (5)
# SP a b c
--- ---- -------- -------- --------
0 Ba 0 0 0
1 Mg 0.666667 0.333333 0.377161
2 Mg 0.333333 ... | 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 = 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-29209', u'point_g... | Ba1 Mg2 Bi2
1.0
4.932603 0.000000 0.000000
-2.466301 4.271759 0.000000
0.000000 0.000000 8.349353
Ba Mg Bi
1 2 2
direct
0.000000 0.000000 0.000000 Ba
0.666667 0.333333 0.377161 Mg
0.333333 0.666667 0.622839 Mg
0.333333 0.666667 0.264093 Bi
0.666667 0.333333 0.735907 Bi
| [[17.69824473, 2.0699999999999997e-06, 0.0], [2.0699999999999997e-06, 17.69824055, 0.0], [0.0, 0.0, 15.86963212]] | [[23.86118923, 1.22e-06, -4e-08], [1.22e-06, 23.86131667, 4.105000000000001e-05], [-4e-08, 4.105000000000001e-05, 24.715690770000002]] | 4.13 | 17.09 | 24.15 | 1.382917 | true |
mp-31212 | K2MgF4 | 7 | 139 | 108.69197 | Full Formula (K2 Mg1 F4)
Reduced Formula: K2MgF4
abc : 4.035203 4.035202 7.259494
angles: 106.136452 106.136452 90.000004
Sites (7)
# SP a b c
--- ---- -------- -------- --------
0 K 0.648165 0.648165 0.29633
1 K 0.351835 0.351835 0.70367
2 Mg 0 ... | 6.41 | #\#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': 139, u'material_id': u'mp-31212', u'point_g... | K2 Mg1 F4
1.0
3.876458 0.000000 -1.120684
-0.323990 3.862894 -1.120684
-0.001504 -0.001635 7.259494
K Mg F
2 1 4
direct
0.648165 0.648165 0.296330 K
0.351835 0.351835 0.703670 K
0.000000 0.000000 0.000000 Mg
0.000000 0.500000 0.000000 F
0.500000 0.000000 0.000000 F
0.847887 0.847887 0.695775 F
0.152113 0.152113 0.30422... | [[1.9952675, -0.00051944, -0.00165208], [-0.00051944, 1.99517949, -0.00179633], [-0.00165208, -0.00179633, 1.99003037]] | [[7.27992803, -0.14666692, -0.46611243], [-0.14666692, 7.25495638, -0.50682961], [-0.46611243, -0.50682961, 5.79920934]] | 1.41 | 1.99 | 6.78 | 0.83123 | true |
mp-8402 | RbMgF3 | 5 | 221 | 70.354413 | Full Formula (Rb1 Mg1 F3)
Reduced Formula: RbMgF3
abc : 4.128229 4.128229 4.128229
angles: 90.000000 90.000000 90.000000
Sites (5)
# SP a b c
--- ---- --- --- ---
0 Rb 0 0 0
1 Mg 0.5 0.5 0.5
2 F 0 0.5 0.5
3 F 0.5 0 0.5
4 F 0.5 0.5 0 | 6.94 | #\#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': 221, u'material_id': u'mp-8402', u'point_gr... | Rb1 Mg1 F3
1.0
4.128229 0.000000 0.000000
0.000000 4.128229 0.000000
0.000000 0.000000 4.128229
Rb Mg F
1 1 3
direct
0.000000 0.000000 0.000000 Rb
0.500000 0.500000 0.500000 Mg
0.000000 0.500000 0.500000 F
0.500000 0.000000 0.500000 F
0.500000 0.500000 0.000000 F
| [[2.18551867, 0.0, 0.0], [0.0, 2.18551867, 0.0], [0.0, 0.0, 2.18551867]] | [[6.47800316, 0.0, 0.0], [0.0, 6.47806113, 0.0], [0.0, 0.0, 6.478005380000001]] | 1.48 | 2.19 | 6.48 | 0.811575 | true |
mp-3448 | KMgF3 | 5 | 221 | 66.599838 | Full Formula (K1 Mg1 F3)
Reduced Formula: KMgF3
abc : 4.053446 4.053446 4.053446
angles: 90.000000 90.000000 90.000000
Sites (5)
# SP a b c
--- ---- --- --- ---
0 K 0.5 0.5 0.5
1 Mg 0 0 0
2 F 0 0.5 0
3 F 0 0 0.5
4 F 0.5 0 0 | 6.95 | #\#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 = 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': 221, u'material_id': u'mp-3448', u'point_gr... | K1 Mg1 F3
1.0
4.053446 0.000000 0.000000
0.000000 4.053446 0.000000
0.000000 0.000000 4.053446
K Mg F
1 1 3
direct
0.500000 0.500000 0.500000 K
0.000000 0.000000 0.000000 Mg
0.000000 0.500000 0.000000 F
0.000000 0.000000 0.500000 F
0.500000 0.000000 0.000000 F
| [[2.06350138, 0.0, 0.0], [0.0, 2.06350138, 0.0], [0.0, 0.0, 2.06350138]] | [[6.87820332, 0.0, 0.0], [0.0, 6.87955131, 0.0], [0.0, 0.0, 6.87895525]] | 1.44 | 2.06 | 6.88 | 0.837588 | true |
mp-3481 | KSnAs | 6 | 186 | 196.157839 | Full Formula (K2 Sn2 As2)
Reduced Formula: KSnAs
abc : 4.180317 4.180317 12.961539
angles: 90.000000 90.000000 120.000004
Sites (6)
# SP a b c
--- ---- -------- -------- --------
0 K 0.333333 0.666667 0.995746
1 K 0.666667 0.333333 0.495746
2 Sn 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 = 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-3481', u'point_gr... | K2 Sn2 As2
1.0
4.180317 0.000000 0.000000
-2.090159 3.620261 0.000000
0.000000 0.000000 12.961539
K Sn As
2 2 2
direct
0.333333 0.666667 0.995746 K
0.666667 0.333333 0.495746 K
0.000000 0.000000 0.276266 Sn
0.000000 0.000000 0.776266 Sn
0.333333 0.666667 0.673088 As
0.666667 0.333333 0.173088 As
| [[12.03282414, -1.66e-06, 0.0], [-1.66e-06, 12.03282602, 0.0], [0.0, 0.0, 8.82077645]] | [[15.02495356, -1.3e-06, -0.0001515], [-1.3e-06, 15.02499124, -0.00039796], [-0.0001515, -0.00039796, 12.41796937]] | 3.31 | 10.96 | 14.16 | 1.151063 | true |
mp-14205 | K3Cu3As2 | 8 | 166 | 200.626615 | Full Formula (K3 Cu3 As2)
Reduced Formula: K3Cu3As2
abc : 7.649336 7.649336 7.649336
angles: 44.593439 44.593444 44.593438
Sites (8)
# SP a b c
--- ---- -------- -------- --------
0 K 0.089371 0.089371 0.089371
1 K 0.910629 0.910629 0.910629
2 K 0.5 ... | 1.28 | #\#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': 166, u'material_id': u'mp-14205', u'point_g... | K3 Cu3 As2
1.0
5.389090 0.016939 5.428606
2.247928 4.897897 5.428606
0.026320 0.016939 7.649272
K Cu As
3 3 2
direct
0.089371 0.089371 0.089371 K
0.910629 0.910629 0.910629 K
0.500000 0.500000 0.500000 K
0.500000 0.500000 0.000000 Cu
0.000000 0.500000 0.500000 Cu
0.500000 0.000000 0.500000 Cu
0.747655 0.747655 0.747655... | [[8.2422709, -0.21178012000000002, -0.79470643], [-0.21178012000000002, 8.43505512, -0.5114361], [-0.79470643, -0.5114361, 6.65218406]] | [[12.24893884, 0.03044057, 0.11507224], [0.03044057, 12.22234454, 0.07401794], [0.11507224, 0.07401794, 12.470079909999999]] | 2.79 | 7.78 | 12.31 | 1.090258 | true |
mp-7297 | Cs2SnF6 | 9 | 164 | 186.24365 | Full Formula (Cs2 Sn1 F6)
Reduced Formula: Cs2SnF6
abc : 6.446256 6.446256 5.175303
angles: 90.000000 90.000000 120.000002
Sites (9)
# SP a b c
--- ---- -------- -------- --------
0 Cs 0.666667 0.333333 0.696698
1 Cs 0.333333 0.666667 0.303302
2 Sn 0 ... | 5.34 | #\#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 = 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': 164, u'material_id': u'mp-7297', u'point_gr... | Cs2 Sn1 F6
1.0
6.446256 0.000000 0.000000
-3.223128 5.582621 0.000000
0.000000 0.000000 5.175303
Cs Sn F
2 1 6
direct
0.666667 0.333333 0.696698 Cs
0.333333 0.666667 0.303302 Cs
0.000000 0.000000 0.000000 Sn
0.849889 0.150111 0.215221 F
0.849889 0.699778 0.215221 F
0.300222 0.150111 0.215221 F
0.150111 0.849889 0.78477... | [[2.22052372, 0.0, 0.0], [0.0, 2.22052336, 0.0], [0.0, 0.0, 2.15745153]] | [[7.60934274, 0.0, 0.0], [0.0, 7.60929318, 0.00015584], [0.0, 0.00015584, 9.57051015]] | 1.48 | 2.2 | 8.26 | 0.91698 | true |
mp-23949 | RbCaH3 | 5 | 221 | 93.845655 | Full Formula (Rb1 Ca1 H3)
Reduced Formula: RbCaH3
abc : 4.544346 4.544346 4.544346
angles: 90.000000 90.000000 90.000000
Sites (5)
# SP a b c
--- ---- --- --- ---
0 Rb 0 0 0
1 Ca 0.5 0.5 0.5
2 H 0.5 0 0.5
3 H 0.5 0.5 0
4 H 0 0.5 0.5 | 3.27 | #\#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': 221, u'material_id': u'mp-23949', u'point_g... | Rb1 Ca1 H3
1.0
4.544346 0.000000 0.000000
0.000000 4.544346 0.000000
0.000000 0.000000 4.544346
Rb Ca H
1 1 3
direct
0.000000 0.000000 0.000000 Rb
0.500000 0.500000 0.500000 Ca
0.500000 0.000000 0.500000 H
0.500000 0.500000 0.000000 H
0.000000 0.500000 0.500000 H
| [[3.14504184, 0.0, 0.0], [0.0, 3.14504184, 0.0], [0.0, 0.0, 3.14504184]] | [[11.54792991, 0.0, 0.0], [0.0, 11.54801445, 0.0], [0.0, 0.0, 11.547763830000001]] | 1.77 | 3.15 | 11.55 | 1.062582 | true |
mp-30460 | YNiBi | 3 | 216 | 68.578203 | Full Formula (Y1 Ni1 Bi1)
Reduced Formula: YNiBi
abc : 4.594452 4.594452 4.594452
angles: 59.999998 59.999999 59.999998
Sites (3)
# SP a b c
--- ---- ---- ---- ----
0 Y 0.5 0.5 0.5
1 Ni 0.25 0.25 0.25
2 Bi 0 0 0 | 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 = 1*0.6 1*5 1*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': 216, u'material_id': u'mp-30460',... | Y1 Ni1 Bi1
1.0
3.978912 0.000000 2.297226
1.326304 3.751354 2.297226
0.000000 0.000000 4.594452
Y Ni Bi
1 1 1
direct
0.500000 0.500000 0.500000 Y
0.250000 0.250000 0.250000 Ni
0.000000 0.000000 0.000000 Bi
| [[26.75623951, 0.0, 0.0], [0.0, 26.75623653, 0.0], [0.0, 0.0, 26.75624151]] | [[29.36531256, -0.00011524, -7.523e-05], [-0.00011524, 29.36544189, -5.356e-05], [-7.523e-05, -5.356e-05, 29.36464023]] | 5.17 | 26.76 | 29.37 | 1.467904 | true |
mp-752658 | Y2SeO2 | 5 | 164 | 88.362801 | Full Formula (Y2 Se1 O2)
Reduced Formula: Y2SeO2
abc : 3.857978 3.857791 6.855639
angles: 90.000154 90.000000 120.001729
Sites (5)
# SP a b c
--- ---- -------- -------- --------
0 Y 0.333256 0.666669 0.290682
1 Y 0.666587 0.333331 0.709318
2 Se 0.000119... | 2.16 | #\#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-752658', u'point_... | Y2 Se1 O2
1.0
3.857978 -0.000004 0.000000
-1.928993 3.340889 -0.000005
0.000000 -0.000011 6.855639
Y Se O
2 1 2
direct
0.333256 0.666669 0.290682 Y
0.666587 0.333331 0.709318 Y
0.000119 0.000000 0.000000 Se
0.333250 0.666665 0.626004 O
0.666588 0.333335 0.373996 O
| [[5.5355554, -1.2370000000000002e-05, 0.0], [-1.2370000000000002e-05, 5.53560441, 0.00012753], [0.0, 0.00012696, 5.50306972]] | [[14.86561122, 5.1890000000000006e-05, -0.00032501], [5.1890000000000006e-05, 14.867000530000002, -0.00017263], [-0.00032501, -0.00017319999999999998, 16.30108046]] | 2.35 | 5.52 | 15.34 | 1.185825 | true |
mp-5394 | LaSF | 6 | 129 | 115.340645 | Full Formula (La2 S2 F2)
Reduced Formula: LaSF
abc : 4.052650 4.052650 7.022701
angles: 90.000000 90.000000 90.000000
Sites (6)
# SP a b c
--- ---- ---- ---- --------
0 La 0.75 0.75 0.768241
1 La 0.25 0.25 0.231759
2 S 0.25 0.25 0.649118
3 S 0.75 0.75... | 1.48 | #\#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 = 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-5394', u'point_gr... | La2 S2 F2
1.0
4.052650 0.000000 0.000000
0.000000 4.052650 0.000000
0.000000 0.000000 7.022701
La S F
2 2 2
direct
0.750000 0.750000 0.768241 La
0.250000 0.250000 0.231759 La
0.250000 0.250000 0.649118 S
0.750000 0.750000 0.350882 S
0.250000 0.750000 0.000000 F
0.750000 0.250000 0.000000 F
| [[5.92815899, 0.0, 0.0], [0.0, 5.92815899, 0.0], [0.0, 0.0, 4.8010698099999995]] | [[19.38518069, 1.3999999999999998e-07, 2e-08], [1.3999999999999998e-07, 19.38578549, 2e-08], [2e-08, 2e-08, 17.68352347]] | 2.36 | 5.55 | 18.82 | 1.27462 | true |
mp-5693 | NaCrS2 | 4 | 166 | 72.546951 | Full Formula (Na1 Cr1 S2)
Reduced Formula: NaCrS2
abc : 6.808395 6.808395 6.808395
angles: 30.609969 30.609971 30.609965
Sites (4)
# SP a b c
--- ---- -------- -------- --------
0 Na 0.5 0.5 0.5
1 Cr 0 0 0
2 S 0.732461 0.732461 ... | 0.98 | #\#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 = 1*0.6 1*5 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': 4, u'space_group': 166, u'material_id': u'mp-5693', ... | Na1 Cr1 S2
1.0
3.423972 -0.030000 5.884705
1.564428 3.045825 5.884705
-0.049623 -0.030000 6.808148
Na Cr S
1 1 2
direct
0.500000 0.500000 0.500000 Na
0.000000 0.000000 0.000000 Cr
0.732461 0.732461 0.732461 S
0.267539 0.267539 0.267539 S
| [[9.80249876, -0.1808573, -1.12529037], [-0.1808573, 9.99230782, -0.68031353], [-1.12529037, -0.68031353, 5.86879786]] | [[15.24161557, -0.24890292, -1.54742825], [-0.24890292, 15.502775620000001, -0.93546113], [-1.54742825, -0.93546113, 9.832442]] | 2.92 | 8.55 | 13.53 | 1.131298 | true |
mp-569028 | Rb2SnBr6 | 9 | 225 | 333.124832 | Full Formula (Rb2 Sn1 Br6)
Reduced Formula: Rb2SnBr6
abc : 7.781094 7.781094 7.781094
angles: 60.000001 60.000000 60.000003
Sites (9)
# SP a b c
--- ---- -------- -------- --------
0 Rb 0.25 0.25 0.25
1 Rb 0.75 0.75 0.75
2 Sn 0 0 ... | 1.31 | #\#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 = 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': 225, u'material_id': u'mp-569028', u'point_... | Rb2 Sn1 Br6
1.0
6.738625 -0.000000 3.890547
2.246208 6.353237 3.890547
0.000000 0.000000 7.781094
Rb Sn Br
2 1 6
direct
0.250000 0.250000 0.250000 Rb
0.750000 0.750000 0.750000 Rb
0.000000 0.000000 0.000000 Sn
0.758907 0.241093 0.241093 Br
0.241093 0.758907 0.758907 Br
0.241093 0.241093 0.758907 Br
0.758907 0.241093 0.... | [[3.26318058, -1.7000000000000001e-07, 0.0], [-1.7000000000000001e-07, 3.26318102, 0.0], [0.0, 0.0, 3.26318065]] | [[10.99621632, 0.000291219999999, 1e-08], [0.000291219999999, 10.99564364, 1e-08], [1e-08, 1e-08, 10.99611988]] | 1.81 | 3.26 | 11 | 1.041393 | true |
mp-9385 | RbAu3Se2 | 6 | 164 | 192.912513 | Full Formula (Rb1 Au3 Se2)
Reduced Formula: RbAu3Se2
abc : 6.289774 6.289774 5.630665
angles: 90.000000 90.000000 120.000000
Sites (6)
# SP a b c
--- ---- -------- -------- --------
0 Rb 0 0 0.5
1 Au 0 0.5 0
2 Au 0.5 0 ... | 1.73 | #\#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 = 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': 164, u'material_id': u'mp-9385', u'point_gr... | Rb1 Au3 Se2
1.0
6.289774 0.000000 0.000000
-3.144887 5.447104 0.000000
0.000000 0.000000 5.630665
Rb Au Se
1 3 2
direct
0.000000 0.000000 0.500000 Rb
0.000000 0.500000 0.000000 Au
0.500000 0.000000 0.000000 Au
0.500000 0.500000 0.000000 Au
0.333333 0.666667 0.698975 Se
0.666667 0.333333 0.301025 Se
| [[6.35461878, 0.0, 0.0], [0.0, 6.35461862, 0.0], [0.0, 0.0, 4.36231672]] | [[10.927503080000001, 0.0, 0.0], [0.0, 10.92780424, 3.85e-05], [0.0, 3.85e-05, 14.6315368]] | 2.39 | 5.69 | 12.16 | 1.084934 | true |
mp-33857 | CrSbO4 | 6 | 65 | 67.700647 | Full Formula (Cr1 Sb1 O4)
Reduced Formula: CrSbO4
abc : 3.140344 4.644069 4.644069
angles: 91.656997 90.000000 90.000000
Sites (6)
# SP a b c
--- ---- --- -------- --------
0 Cr 0.5 0.5 0.5
1 Sb 0 0 0
2 O 0 0.694692 0.694692
3 O 0.5 ... | 0.86 | #\#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\nLDAUTYPE = 2\nLWAVE = False\nSIGMA = 0.05\nLDAUPRINT = 1\nMAGMOM = 1*5 5*0.6\nLDAUL = 2 0 0\nLDAUJ = 0 0 0\nENCUT = 600\nISIF = 3\nLDAUU = 3.7 0 0\nEDIFF = 1.0E-6\nLEPSILON = True\nLREAL = False\nISMEAR = -5\nPREC = Accurate\nNWRITE = 3\nLDAU = True\nLMAXMIX = 4\nALGO = Fast\nISPIN ... | Cr1 Sb1 O4
1.0
3.140344 0.000000 0.000000
0.000000 4.643583 -0.067151
0.000000 -0.067151 4.643583
Cr Sb O
1 1 4
direct
0.500000 0.500000 0.500000 Cr
0.000000 0.000000 0.000000 Sb
0.000000 0.694692 0.694692 O
0.500000 0.193898 0.806102 O
0.500000 0.806102 0.193898 O
0.000000 0.305308 0.305308 O
| [[5.66933309, 0.0, 0.0], [0.0, 4.9623569100000005, 0.19237051], [0.0, 0.19237051, 4.9623569100000005]] | [[5.677655710000001, -0.10933552, -0.17158752], [-0.10933552, 11.130852019999999, -0.227658089999999], [-0.17158752, -0.227658089999999, 11.13085106]] | 2.28 | 5.2 | 9.31 | 0.96895 | true |
mp-15777 | Zn(GaTe2)2 | 7 | 82 | 221.744341 | Full Formula (Zn1 Ga2 Te4)
Reduced Formula: Zn(GaTe2)2
abc : 6.072986 6.072986 7.388474
angles: 114.266219 114.266227 89.999996
Sites (7)
# SP a b c
--- ---- -------- -------- -------
0 Zn 0 0 0
1 Ga 0.5 0.5 0
2 Ga 0.25 0.75 ... | 1.02 | #\#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 = 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': 82, u'material_id': u'mp-15777', u'point_gr... | Zn1 Ga2 Te4
1.0
5.543603 -0.000000 -2.479843
-1.109318 5.431478 -2.479843
-0.021379 -0.026186 7.388397
Zn Ga Te
1 2 4
direct
0.000000 0.000000 0.000000 Zn
0.500000 0.500000 0.000000 Ga
0.250000 0.750000 0.500000 Ga
0.400362 0.369313 0.266790 Te
0.102523 0.599638 0.733210 Te
0.630687 0.133572 0.733210 Te
0.866428 0.8974... | [[10.52848647, 0.03426636, 0.06249216], [0.03422948, 10.54247894, 0.07656729], [0.06251237, 0.07655079000000001, 10.640251169999999]] | [[13.432263220000001, 0.09393448, 0.17135976], [0.0938976, 13.470831650000001, 0.20976047999999903], [0.17137997, 0.20974398, 13.73828233]] | 3.25 | 10.57 | 13.55 | 1.131939 | true |
mp-5072 | Rb2HgO2 | 5 | 139 | 129.608228 | Full Formula (Rb2 Hg1 O2)
Reduced Formula: Rb2HgO2
abc : 4.239775 4.239775 7.808633
angles: 105.752356 105.752357 89.999995
Sites (5)
# SP a b c
--- ---- -------- -------- --------
0 Rb 0.666553 0.666553 0.333105
1 Rb 0.333447 0.333447 0.666895
2 Hg 0 ... | 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 = 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': 139, u'material_id': u'mp-5072', u'point_gr... | Rb2 Hg1 O2
1.0
4.083675 0.000000 -1.139865
-0.318167 4.071261 -1.139865
-0.021337 -0.023069 7.808570
Rb Hg O
2 1 2
direct
0.666553 0.666553 0.333105 Rb
0.333447 0.333447 0.666895 Rb
0.000000 0.000000 0.000000 Hg
0.861009 0.861009 0.722019 O
0.138991 0.138991 0.277981 O
| [[2.80085652, 0.05846201, 0.19371539999999998], [0.05846201, 2.80999334, 0.20944501000000001], [0.19371539999999998, 0.20944501000000001, 3.44079001]] | [[7.50957531, -0.027454379999999, -0.090804219999999], [-0.027454379999999, 7.50525927, -0.09818161], [-0.090804219999999, -0.09818161, 7.20807969]] | 1.74 | 3.02 | 7.41 | 0.869818 | true |
mp-9250 | RbLiSe | 6 | 129 | 163.439361 | Full Formula (Rb2 Li2 Se2)
Reduced Formula: RbLiSe
abc : 4.635452 4.635452 7.606283
angles: 90.000000 90.000000 90.000000
Sites (6)
# SP a b c
--- ---- ---- ---- --------
0 Rb 0.75 0.75 0.337262
1 Rb 0.25 0.25 0.662738
2 Li 0.75 0.25 0
3 Li 0.25 0.75 0... | 2.31 | #\#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 = 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-9250', u'point_gr... | Rb2 Li2 Se2
1.0
4.635452 0.000000 0.000000
0.000000 4.635452 0.000000
0.000000 0.000000 7.606283
Rb Li Se
2 2 2
direct
0.750000 0.750000 0.337262 Rb
0.250000 0.250000 0.662738 Rb
0.750000 0.250000 0.000000 Li
0.250000 0.750000 0.000000 Li
0.250000 0.250000 0.180466 Se
0.750000 0.750000 0.819534 Se
| [[4.17408326, 0.0, 0.0], [0.0, 4.17408326, 0.0], [0.0, 0.0, 3.94182785]] | [[9.033860449999999, 0.0, -4e-08], [0.0, 9.033914849999999, -4e-08], [-4e-08, -4e-08, 8.85596332]] | 2.02 | 4.1 | 8.97 | 0.952792 | true |
mp-549158 | InCuO2 | 8 | 194 | 113.825906 | Full Formula (In2 Cu2 O4)
Reduced Formula: InCuO2
abc : 3.359804 3.359804 11.643473
angles: 90.000000 90.000000 119.999997
Sites (8)
# SP a b c
--- ---- -------- -------- --------
0 In 0 0 0
1 In 0 0 0.5
2 Cu 0.666667 0.333333 ... | 0.24 | #\#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\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-549158', u'point_... | In2 Cu2 O4
1.0
3.359804 0.000000 0.000000
-1.679902 2.909676 0.000000
0.000000 0.000000 11.643473
In Cu O
2 2 4
direct
0.000000 0.000000 0.000000 In
0.000000 0.000000 0.500000 In
0.666667 0.333333 0.750016 Cu
0.333333 0.666667 0.249984 Cu
0.333333 0.666667 0.091326 O
0.666667 0.333333 0.591324 O
0.333333 0.666667 0.408... | [[5.7652189, 0.0, 0.0], [0.0, 5.76522042, 0.0], [0.0, 0.0, 4.97675672]] | [[9.80744572, -3.0000000000000004e-08, 0.0], [-3.0000000000000004e-08, 9.80752265, 2.3399999999999996e-06], [0.0, 2.3399999999999996e-06, 7.26673367]] | 2.35 | 5.5 | 8.96 | 0.952308 | true |
mp-2998 | BaTiO3 | 5 | 221 | 65.723223 | Full Formula (Ba1 Ti1 O3)
Reduced Formula: BaTiO3
abc : 4.035583 4.035583 4.035583
angles: 90.000000 90.000000 90.000000
Sites (5)
# SP a b c
--- ---- --- --- ---
0 Ba 0 0 0
1 Ti 0.5 0.5 0.5
2 O 0 0.5 0.5
3 O 0.5 0 0.5
4 O 0.5 0.5 0 | 1.67 | #\#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': 221, u'material_id': u'mp-2998', u'point_gr... | Ba1 Ti1 O3
1.0
4.035583 0.000000 0.000000
0.000000 4.035583 0.000000
0.000000 0.000000 4.035583
Ba Ti O
1 1 3
direct
0.000000 0.000000 0.000000 Ba
0.500000 0.500000 0.500000 Ti
0.000000 0.500000 0.500000 O
0.500000 0.000000 0.500000 O
0.500000 0.500000 0.000000 O
| [[6.86829245, 0.0, 0.0], [0.0, 6.86829245, 0.0], [0.0, 0.0, 6.86829245]] | [[7.8747932, 0.0, 0.0], [0.0, 7.8747971, 0.0], [0.0, 0.0, 7.87476702]] | 2.62 | 6.87 | 7.87 | 0.895975 | true |
mp-9127 | Ba(SbO3)2 | 9 | 162 | 147.797366 | Full Formula (Ba1 Sb2 O6)
Reduced Formula: Ba(SbO3)2
abc : 5.391101 5.391100 5.871934
angles: 90.000000 90.000000 119.999998
Sites (9)
# SP a b c
--- ---- -------- -------- -------
0 Ba 0 0 0
1 Sb 0.666667 0.333333 0.5
2 Sb 0.333333 0.666667... | 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 = 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': 162, u'material_id': u'mp-9127', u'point_gr... | Ba1 Sb2 O6
1.0
5.391101 0.000000 0.000000
-2.695550 4.668830 0.000000
0.000000 0.000000 5.871934
Ba Sb O
1 2 6
direct
0.000000 0.000000 0.000000 Ba
0.666667 0.333333 0.500000 Sb
0.333333 0.666667 0.500000 Sb
0.386055 0.386055 0.694270 O
0.613945 0.000000 0.694270 O
0.000000 0.613945 0.694270 O
0.386055 0.000000 0.30573... | [[3.63735776, 3.8999999999999997e-07, 0.0], [3.8999999999999997e-07, 3.6373571, 0.0], [0.0, 0.0, 3.06134446]] | [[10.83024243, -4.0999999999999983e-07, 9.25e-06], [-4.0999999999999983e-07, 10.83019573, 0.0], [9.25e-06, 0.0, 8.144940819999999]] | 1.86 | 3.45 | 9.94 | 0.997386 | true |
mp-697133 | Cs2CaH4 | 7 | 139 | 166.552419 | Full Formula (Cs2 Ca1 H4)
Reduced Formula: Cs2CaH4
abc : 8.447268 8.447268 8.447268
angles: 148.229324 148.229324 45.546951
Sites (7)
# SP a b c
--- ---- -------- -------- ---
0 Cs 0.647762 0.647762 0
1 Cs 0.352238 0.352238 0
2 Ca 0 0 0
3 H ... | 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 = 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': 139, u'material_id': u'mp-697133', u'point_... | Cs2 Ca1 H4
1.0
-2.312128 2.312128 7.788740
2.312128 -2.312128 7.788740
2.312128 2.312128 -7.788740
Cs Ca H
2 1 4
direct
0.647762 0.647762 0.000000 Cs
0.352238 0.352238 0.000000 Cs
0.000000 0.000000 0.000000 Ca
0.851309 0.851309 0.000000 H
0.148691 0.148691 0.000000 H
0.000000 0.500000 0.500000 H
0.500000 0.000000 0.500... | [[3.21561342, 0.0, 0.0], [0.0, 3.21561342, 0.0], [0.0, 0.0, 3.1567414400000002]] | [[9.59992948, 0.0, 0.0], [0.0, 9.59991746, 0.0], [0.0, 0.0, 7.508373279999999]] | 1.79 | 3.2 | 8.9 | 0.94939 | true |
mp-8224 | CaSnF6 | 8 | 225 | 155.393999 | Full Formula (Ca1 Sn1 F6)
Reduced Formula: CaSnF6
abc : 6.034618 6.034618 6.034617
angles: 60.000000 59.999998 60.000001
Sites (8)
# SP a b c
--- ---- -------- -------- --------
0 Ca 0 0 0
1 Sn 0.5 0.5 0.5
2 F 0.265816 0.734184 ... | 5.38 | #\#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': 225, u'material_id': u'mp-8224', u'point_gr... | Ca1 Sn1 F6
1.0
5.226132 0.000000 3.017309
1.742044 4.927245 3.017309
0.000000 0.000000 6.034617
Ca Sn F
1 1 6
direct
0.000000 0.000000 0.000000 Ca
0.500000 0.500000 0.500000 Sn
0.265816 0.734184 0.734184 F
0.265816 0.734184 0.265816 F
0.734184 0.265816 0.265816 F
0.734184 0.734184 0.265816 F
0.265816 0.265816 0.734184 ... | [[1.89085229, 0.0, 1.8e-07], [0.0, 1.8908526700000001, 1.3e-07], [1.8e-07, 1.3e-07, 1.89085202]] | [[4.7952935, 1.2380000000000002e-05, 6.999999999999999e-08], [1.2380000000000002e-05, 4.79531785, 5e-08], [6.999999999999999e-08, 5e-08, 4.79534534]] | 1.38 | 1.89 | 4.8 | 0.681241 | true |
mp-14588 | Na2PtSe2 | 10 | 36 | 233.902616 | Full Formula (Na4 Pt2 Se4)
Reduced Formula: Na2PtSe2
abc : 3.750502 5.758383 11.454838
angles: 90.000000 90.000000 109.005314
Sites (10)
# SP a b c
--- ---- -------- -------- --------
0 Na 0.436517 0.873033 0.869185
1 Na 0.563483 0.126967 0.369185
2 Na 0.8... | 0.86 | #\#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 = 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': 36, u'material_id': u'mp-14588', u'point_... | Na4 Pt2 Se4
1.0
3.750502 0.000000 0.000000
-1.875251 5.444484 0.000000
0.000000 0.000000 11.454838
Na Pt Se
4 2 4
direct
0.436517 0.873033 0.869185 Na
0.563483 0.126967 0.369185 Na
0.825247 0.650494 0.599357 Na
0.174753 0.349506 0.099357 Na
0.135970 0.271940 0.751157 Pt
0.864030 0.728060 0.251157 Pt
0.552275 0.104550 0... | [[10.78127044, 0.0, 0.0], [0.0, 5.23834608, 0.0], [0.0, 0.0, 6.44807253]] | [[19.57185308, -3.38e-06, -0.00025194000000000003], [-3.38e-06, 8.98574788, -6.610000000000001e-05], [-0.00025194000000000003, -6.610000000000001e-05, 14.14898531]] | 2.74 | 7.49 | 14.24 | 1.15351 | true |
mp-22958 | KBrO3 | 5 | 160 | 92.158928 | Full Formula (K1 Br1 O3)
Reduced Formula: KBrO3
abc : 4.541747 4.541746 4.541746
angles: 83.816494 83.816494 83.816496
Sites (5)
# SP a b c
--- ---- -------- -------- --------
0 K 0.004625 0.004625 0.004625
1 Br 0.504473 0.504473 0.504473
2 O 0.131304 ... | 3.85 | #\#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 = 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': 160, u'material_id': u'mp-22958', u'point_g... | K1 Br1 O3
1.0
4.523171 0.080454 0.402384
0.375229 4.508298 0.402384
0.085883 0.080454 4.540221
K Br O
1 1 3
direct
0.004625 0.004625 0.004625 K
0.504473 0.504473 0.504473 Br
0.131304 0.572299 0.572299 O
0.572299 0.572299 0.131304 O
0.572299 0.131304 0.572299 O
| [[2.74371746, -0.14312861, -0.16384376], [-0.14312861, 2.76242334, -0.15348651], [-0.16384376, -0.15348651, 2.72080245]] | [[7.12447693, -0.62615122, -0.7156853400000001], [-0.62615122, 7.20631921, -0.67061873], [-0.7156853400000001, -0.67061873, 7.0237737]] | 1.66 | 2.74 | 7.12 | 0.85248 | true |
mp-9610 | Li2CN2 | 5 | 139 | 60.518569 | Full Formula (Li2 C1 N2)
Reduced Formula: Li2CN2
abc : 3.718738 3.718738 5.105454
angles: 111.357908 111.357905 90.000004
Sites (5)
# SP a b c
--- ---- -------- -------- --------
0 Li 0.75 0.25 0.5
1 Li 0.25 0.75 0.5
2 C 0 0 ... | 3.72 | #\#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': 139, u'material_id': u'mp-9610', u'point_gr... | Li2 C1 N2
1.0
3.462913 0.000000 -1.355451
-0.530550 3.422029 -1.355451
0.001642 0.001916 5.105453
Li C N
2 1 2
direct
0.750000 0.250000 0.500000 Li
0.250000 0.750000 0.500000 Li
0.000000 0.000000 0.000000 C
0.141405 0.141405 0.282809 N
0.858595 0.858595 0.717191 N
| [[2.36653404, 0.19897868, 0.43561076], [0.19897868, 2.42823294, 0.50835188], [0.43561076, 0.50835188, 3.30892724]] | [[4.7023965400000005, 0.41490751000000003, 0.9084167], [0.41490751000000003, 4.83108764, 1.06010332], [0.9084167, 1.06010332, 6.6674714999999996]] | 1.64 | 2.7 | 5.4 | 0.732394 | true |
mp-24341 | CsBeH3 | 10 | 11 | 227.603258 | Full Formula (Cs2 Be2 H6)
Reduced Formula: CsBeH3
abc : 5.108012 5.960748 7.869725
angles: 90.000000 108.217887 90.000000
Sites (10)
# SP a b c
--- ---- -------- -------- --------
0 Cs 0.817695 0.25 0.231128
1 Cs 0.182305 0.75 0.768872
2 Be 0.2393... | 3.22 | #\#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 = 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': 11, u'material_id': u'mp-24341', u'point_... | Cs2 Be2 H6
1.0
4.855166 0.000000 -1.587184
0.000000 5.960748 0.000000
-0.015795 0.000000 7.869709
Cs Be H
2 2 6
direct
0.817695 0.250000 0.231128 Cs
0.182305 0.750000 0.768872 Cs
0.239308 0.750000 0.238747 Be
0.760692 0.250000 0.761253 Be
0.696275 0.046583 0.828274 H
0.303725 0.546583 0.171726 H
0.303725 0.953417 0.171... | [[2.1671435, 0.0, -0.07459009], [0.0, 2.30898848, 0.0], [-0.07459014, 0.0, 2.26752311]] | [[4.87519724, -1e-07, 0.075435179999999], [-1e-07, 5.4349089799999994, 3.1e-07], [0.075435129999999, 3.1e-07, 4.80989209]] | 1.5 | 2.25 | 5.04 | 0.702431 | true |
mp-8452 | NaLiS | 6 | 129 | 106.920286 | Full Formula (Na2 Li2 S2)
Reduced Formula: NaLiS
abc : 4.040416 4.040416 6.549497
angles: 90.000000 90.000000 90.000000
Sites (6)
# SP a b c
--- ---- ---- ---- --------
0 Na 0.25 0.25 0.648478
1 Na 0.75 0.75 0.351522
2 Li 0.25 0.75 0
3 Li 0.75 0.25 0
... | 3.05 | #\#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-8452', u'point_gr... | Na2 Li2 S2
1.0
4.040416 0.000000 0.000000
0.000000 4.040416 0.000000
0.000000 0.000000 6.549497
Na Li S
2 2 2
direct
0.250000 0.250000 0.648478 Na
0.750000 0.750000 0.351522 Na
0.250000 0.750000 0.000000 Li
0.750000 0.250000 0.000000 Li
0.250000 0.250000 0.216452 S
0.750000 0.750000 0.783548 S
| [[3.9459734600000003, 0.0, 0.0], [0.0, 3.9459734600000003, 0.0], [0.0, 0.0, 3.87072612]] | [[10.99422006, -4e-08, 0.0], [-4e-08, 10.99421892, 0.0], [0.0, 0.0, 8.57959264]] | 1.98 | 3.92 | 10.19 | 1.008174 | true |
mp-3821 | K2PtF6 | 9 | 164 | 143.667949 | Full Formula (K2 Pt1 F6)
Reduced Formula: K2PtF6
abc : 5.907555 5.907554 4.753503
angles: 90.000000 90.000000 119.999999
Sites (9)
# SP a b c
--- ---- -------- -------- --------
0 K 0.666667 0.333333 0.285302
1 K 0.333333 0.666667 0.714698
2 Pt 0 ... | 2.57 | #\#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': 164, u'material_id': u'mp-3821', u'point_gr... | K2 Pt1 F6
1.0
5.907555 0.000000 0.000000
-2.953777 5.116092 0.000000
0.000000 0.000000 4.753503
K Pt F
2 1 6
direct
0.666667 0.333333 0.285302 K
0.333333 0.666667 0.714698 K
0.000000 0.000000 0.000000 Pt
0.837029 0.162971 0.776352 F
0.837029 0.674058 0.776352 F
0.325942 0.162971 0.776352 F
0.162971 0.837029 0.223648 F
... | [[2.39538605, 2.2999999999999997e-07, 0.0], [2.2999999999999997e-07, 2.39538539, 0.0], [0.0, 0.0, 2.26360318]] | [[7.49055386, -2.499999999999999e-07, 1e-08], [-2.499999999999999e-07, 7.49103843, 4.910000000000001e-05], [1e-08, 4.910000000000001e-05, 8.695526019999999]] | 1.53 | 2.35 | 7.89 | 0.897077 | true |
mp-7505 | K2P2Pd | 10 | 63 | 272.944636 | Full Formula (K4 P4 Pd2)
Reduced Formula: K2P2Pd
abc : 5.975371 6.399720 7.821996
angles: 114.147352 90.000000 90.000000
Sites (10)
# SP a b c
--- ---- ---- -------- --------
0 K 0.75 0.788032 0.576063
1 K 0.75 0.424758 0.849516
2 K 0.25 0.211968 0.42393... | 1.08 | #\#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': 63, u'material_id': u'mp-7505', u'point_g... | K4 P4 Pd2
1.0
5.975371 0.000000 0.000000
0.000000 5.820124 -2.661310
0.000000 0.058071 7.821780
K P Pd
4 4 2
direct
0.750000 0.788032 0.576063 K
0.750000 0.424758 0.849516 K
0.250000 0.211968 0.423937 K
0.250000 0.575242 0.150484 K
0.750000 0.280803 0.221349 P
0.250000 0.059455 0.778651 P
0.250000 0.719197 0.778651 P
0... | [[11.745817, 0.0, 0.0], [0.0, 5.32446176, 0.28852179], [0.0, 0.28852179, 5.82350984]] | [[14.2243364, 0.14273188, -0.34962421], [0.14273188, 10.16693993, -0.23026606000000002], [-0.34962421, -0.23026606000000002, 9.68917219]] | 2.76 | 7.63 | 11.36 | 1.055378 | true |
mp-556417 | Rb2NiF6 | 9 | 225 | 158.737996 | Full Formula (Rb2 Ni1 F6)
Reduced Formula: Rb2NiF6
abc : 6.077598 6.077598 6.077598
angles: 60.000001 59.999999 59.999995
Sites (9)
# SP a b c
--- ---- -------- -------- --------
0 Rb 0.75 0.75 0.75
1 Rb 0.25 0.25 0.25
2 Ni 0 0 ... | 2.42 | #\#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*0.6 1*5 6*0.6\nLDAUL = 0 2 0\nLDAUJ = 0 0 0\nENCUT = 600\nISIF = 3\nLDAUU = 0 6.2 0\nEDIFF = 1.0E-6\nLEPSILON = True\nLREAL = False\nISMEAR = -5\nPREC = Accurate\nNWRITE = 3\nLDAU = True\nLMAXMIX = 4\nALGO = Fast\n... | Rb2 Ni1 F6
1.0
5.263354 0.000000 3.038799
1.754452 4.962338 3.038799
0.000000 0.000000 6.077598
Rb Ni F
2 1 6
direct
0.750000 0.750000 0.750000 Rb
0.250000 0.250000 0.250000 Rb
0.000000 0.000000 0.000000 Ni
0.210017 0.789983 0.789983 F
0.210017 0.789983 0.210017 F
0.789983 0.210017 0.789983 F
0.789983 0.210017 0.210017... | [[2.24135901, 3e-07, 0.0], [3e-07, 2.24135924, 0.0], [0.0, 0.0, 2.24135923]] | [[5.20193185, -8.967000000000001e-05, 1e-08], [-8.967000000000001e-05, 5.2020204, 0.0], [1e-08, 0.0, 5.20193686]] | 1.5 | 2.24 | 5.2 | 0.716003 | true |
mp-7436 | KCuTe | 6 | 194 | 175.971601 | Full Formula (K2 Cu2 Te2)
Reduced Formula: KCuTe
abc : 4.472607 4.472607 10.157586
angles: 90.000000 90.000000 119.999996
Sites (6)
# SP a b c
--- ---- -------- -------- ----
0 K 0 0 0
1 K 0 0 0.5
2 Cu 0.333333 0.666667 0.75
3... | 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 = 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': 194, u'material_id': u'mp-7436', u'point_gr... | K2 Cu2 Te2
1.0
4.472607 0.000000 0.000000
-2.236303 3.873391 0.000000
0.000000 0.000000 10.157586
K Cu Te
2 2 2
direct
0.000000 0.000000 0.000000 K
0.000000 0.000000 0.500000 K
0.333333 0.666667 0.750000 Cu
0.666667 0.333333 0.250000 Cu
0.333333 0.666667 0.250000 Te
0.666667 0.333333 0.750000 Te
| [[11.41082165, 1.47e-06, 0.0], [1.47e-06, 11.41081998, 0.0], [0.0, 0.0, 4.0988511]] | [[14.768602770000001, 1.2999999999999988e-06, 0.0], [1.2999999999999988e-06, 14.76840732, 0.0], [0.0, 0.0, 6.60613743]] | 3 | 8.97 | 12.05 | 1.080987 | true |
mp-23513 | K2PtCl6 | 9 | 225 | 249.343945 | Full Formula (K2 Pt1 Cl6)
Reduced Formula: K2PtCl6
abc : 7.064877 7.064877 7.064877
angles: 60.000003 60.000004 60.000005
Sites (9)
# SP a b c
--- ---- -------- -------- --------
0 K 0.25 0.25 0.25
1 K 0.75 0.75 0.75
2 Pt 0 0 ... | 1.85 | #\#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 = 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': 225, u'material_id': u'mp-23513', u'point_g... | K2 Pt1 Cl6
1.0
6.118363 0.000000 3.532438
2.039454 5.768448 3.532438
0.000000 0.000000 7.064877
K Pt Cl
2 1 6
direct
0.250000 0.250000 0.250000 K
0.750000 0.750000 0.750000 K
0.000000 0.000000 0.000000 Pt
0.235079 0.764921 0.764921 Cl
0.235079 0.764921 0.235079 Cl
0.764921 0.235079 0.764921 Cl
0.764921 0.235079 0.23507... | [[3.18370319, -1.8e-07, -2.6e-07], [-1.8e-07, 3.18370324, -1.8e-07], [-2.6e-07, -1.8e-07, 3.18370314]] | [[9.50945018, -0.00014366, -4.4e-07], [-0.00014366, 9.50950211, -2.7e-07], [-4.4e-07, -2.7e-07, 9.50947633]] | 1.78 | 3.18 | 9.51 | 0.978181 | true |
mp-23383 | Rb2TeBr6 | 9 | 225 | 341.511331 | Full Formula (Rb2 Te1 Br6)
Reduced Formula: Rb2TeBr6
abc : 7.845851 7.845850 7.845851
angles: 60.000001 60.000002 60.000001
Sites (9)
# SP a b c
--- ---- -------- -------- --------
0 Rb 0.75 0.75 0.75
1 Rb 0.25 0.25 0.25
2 Te 0 0 ... | 2.05 | #\#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': 225, u'material_id': u'mp-23383', u'point_g... | Rb2 Te1 Br6
1.0
6.794706 0.000000 3.922925
2.264902 6.406110 3.922925
0.000000 0.000000 7.845851
Rb Te Br
2 1 6
direct
0.750000 0.750000 0.750000 Rb
0.250000 0.250000 0.250000 Rb
0.000000 0.000000 0.000000 Te
0.246471 0.753529 0.753529 Br
0.246471 0.753529 0.246471 Br
0.753529 0.246471 0.753529 Br
0.753529 0.246471 0.2... | [[3.7333443600000003, 0.0, -2.7e-07], [0.0, 3.7333440700000002, -1.8999999999999998e-07], [-2.7e-07, -1.8999999999999998e-07, 3.73334467]] | [[14.227540320000001, 0.00086493, 1.1e-07], [0.00086493, 14.226409539999999, 5.999999999999998e-08], [1.1e-07, 5.999999999999998e-08, 14.22755335]] | 1.93 | 3.73 | 14.23 | 1.153205 | true |
mp-9564 | Ca(MgAs)2 | 5 | 164 | 118.873905 | Full Formula (Ca1 Mg2 As2)
Reduced Formula: Ca(MgAs)2
abc : 4.381335 4.381336 7.150607
angles: 90.000000 90.000000 120.000002
Sites (5)
# SP a b c
--- ---- -------- -------- --------
0 Ca 0 0 0
1 Mg 0.666667 0.333333 0.366233
2 Mg 0.333333 ... | 1.26 | #\#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-9564', u'point_gr... | Ca1 Mg2 As2
1.0
4.381335 0.000000 0.000000
-2.190668 3.794348 0.000000
0.000000 0.000000 7.150607
Ca Mg As
1 2 2
direct
0.000000 0.000000 0.000000 Ca
0.666667 0.333333 0.366233 Mg
0.333333 0.666667 0.633767 Mg
0.333333 0.666667 0.248990 As
0.666667 0.333333 0.751010 As
| [[8.94533842, -1.18e-06, 0.0], [-1.18e-06, 8.94534119, 0.0], [0.0, 0.0, 9.34610286]] | [[15.36599834, -8.499999999999998e-07, -2e-08], [-8.499999999999998e-07, 15.36602165, -0.00018443], [-2e-08, -0.00018443, 18.116929210000002]] | 3.01 | 9.08 | 16.28 | 1.211654 | true |
mp-7936 | LiNbS2 | 8 | 194 | 128.365171 | Full Formula (Li2 Nb2 S4)
Reduced Formula: LiNbS2
abc : 3.383468 3.383468 12.947695
angles: 90.000000 90.000000 120.000002
Sites (8)
# SP a b c
--- ---- -------- -------- -------
0 Li 0 0 0
1 Li 0 0 0.5
2 Nb 0 0 0... | 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 = 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-7936', u'point_gr... | Li2 Nb2 S4
1.0
3.383468 0.000000 0.000000
-1.691734 2.930169 0.000000
0.000000 0.000000 12.947695
Li Nb S
2 2 4
direct
0.000000 0.000000 0.000000 Li
0.000000 0.000000 0.500000 Li
0.000000 0.000000 0.250000 Nb
0.000000 0.000000 0.750000 Nb
0.333333 0.666667 0.127920 S
0.333333 0.666667 0.372080 S
0.666667 0.333333 0.627... | [[14.54719471, 0.0, 0.0], [0.0, 14.54719232, 0.0], [0.0, 0.0, 6.92366194]] | [[17.03021868, 4.8e-07, -2e-08], [4.8e-07, 17.03017175, -7e-08], [-2e-08, -7e-08, 12.389042400000001]] | 3.46 | 12.01 | 15.48 | 1.189771 | true |
mp-754596 | RbGaO2 | 8 | 227 | 150.500121 | Full Formula (Rb2 Ga2 O4)
Reduced Formula: RbGaO2
abc : 5.970590 5.970590 5.970590
angles: 60.000000 60.000000 60.000000
Sites (8)
# SP a b c
--- ---- ----- ----- -----
0 Rb 0.375 0.375 0.375
1 Rb 0.625 0.625 0.625
2 Ga 0.125 0.125 0.125
3 Ga 0.875 0.875... | 2.47 | #\#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 = 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': 227, u'material_id': u'mp-754596', u'point_... | Rb2 Ga2 O4
1.0
0.000000 4.221845 4.221845
4.221845 0.000000 4.221845
4.221845 4.221845 0.000000
Rb Ga O
2 2 4
direct
0.375000 0.375000 0.375000 Rb
0.625000 0.625000 0.625000 Rb
0.125000 0.125000 0.125000 Ga
0.875000 0.875000 0.875000 Ga
0.000000 0.000000 0.000000 O
0.500000 0.000000 0.000000 O
0.000000 0.500000 0.00000... | [[3.09130907, 0.0, 0.0], [0.0, 3.09130907, 0.0], [0.0, 0.0, 3.09130907]] | [[4.66013672, 0.0, 0.0], [0.0, 4.660134279999999, 0.0], [0.0, 0.0, 4.6601322199999995]] | 1.76 | 3.09 | 4.66 | 0.668386 | true |
mp-7825 | K2GeF6 | 9 | 164 | 136.886789 | Full Formula (K2 Ge1 F6)
Reduced Formula: K2GeF6
abc : 5.751770 5.751770 4.777799
angles: 90.000000 90.000000 120.000000
Sites (9)
# SP a b c
--- ---- -------- -------- --------
0 K 0.333333 0.666667 0.701914
1 K 0.666667 0.333333 0.298086
2 Ge 0 ... | 5.8 | #\#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 = 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': 164, u'material_id': u'mp-7825', u'point_gr... | K2 Ge1 F6
1.0
5.751770 0.000000 0.000000
-2.875885 4.981179 0.000000
0.000000 0.000000 4.777799
K Ge F
2 1 6
direct
0.333333 0.666667 0.701914 K
0.666667 0.333333 0.298086 K
0.000000 0.000000 0.000000 Ge
0.847317 0.152683 0.784111 F
0.847317 0.694633 0.784111 F
0.305367 0.152683 0.784111 F
0.152683 0.847317 0.215889 F
... | [[2.04397283, 0.0, 0.0], [0.0, 2.04397289, 0.0], [0.0, 0.0, 2.00473801]] | [[6.86635207, 0.0, 0.0], [0.0, 6.86640966, -0.00041335], [0.0, -0.00041335, 11.79583118]] | 1.43 | 2.03 | 8.51 | 0.92993 | true |
mp-772231 | RbCrO2 | 4 | 166 | 54.633956 | Full Formula (Rb1 Cr1 O2)
Reduced Formula: RbCrO2
abc : 6.529411 6.529411 6.529411
angles: 28.121970 28.121970 28.121968
Sites (4)
# SP a b c
--- ---- -------- -------- --------
0 Rb 0 0 0
1 Cr 0.5 0.5 0.5
2 O 0.220325 0.220325 ... | 2.8 | #\#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\nLDAUTYPE = 2\nLWAVE = False\nSIGMA = 0.05\nLDAUPRINT = 1\nMAGMOM = 1*0.6 1*5 2*0.6\nLDAUL = 0 2 0\nLDAUJ = 0 0 0\nENCUT = 600\nISIF = 3\nLDAUU = 0 3.7 0\nEDIFF = 1.0E-6\nLEPSILON = True\nLREAL = False\nISMEAR = -5\nPREC = Accurate\nNWRITE = 3\nLDAU = True\nLMAXMIX = 4\nALGO = Fast\n... | Rb1 Cr1 O2
1.0
1.586350 0.915880 6.267206
-1.586350 0.915880 6.267206
0.000000 -1.831759 6.267206
Rb Cr O
1 1 2
direct
0.000000 0.000000 0.000000 Rb
0.500000 0.500000 0.500000 Cr
0.220325 0.220325 0.220325 O
0.779675 0.779675 0.779675 O
| [[4.9705236500000005, 0.0, 0.0], [0.0, 4.9705243800000005, 2.1e-07], [0.0, 2.1e-07, 3.90625733]] | [[11.510467389999999, 1e-08, -1e-08], [1e-08, 11.51043406, 4.7300000000000005e-06], [-1e-08, 4.7300000000000005e-06, 8.63738169]] | 2.15 | 4.62 | 10.55 | 1.023252 | true |
mp-7467 | RbCuO2 | 8 | 63 | 162.099383 | Full Formula (Rb2 Cu2 O4)
Reduced Formula: RbCuO2
abc : 4.934204 5.505840 6.456714
angles: 90.000000 112.463733 90.000000
Sites (8)
# SP a b c
--- ---- -------- -------- --------
0 Rb 0.309399 0.75 0.618798
1 Rb 0.690601 0.25 0.381202
2 Cu 0.99783... | 0.91 | #\#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': 63, u'material_id': u'mp-7467', u'point_gro... | Rb2 Cu2 O4
1.0
4.584967 0.000000 -1.823306
0.000000 5.505840 0.000000
-0.087612 0.000000 6.456120
Rb Cu O
2 2 4
direct
0.309399 0.750000 0.618798 Rb
0.690601 0.250000 0.381202 Rb
0.997837 0.250000 0.995675 Cu
0.002163 0.750000 0.004325 Cu
0.896859 0.504074 0.793719 O
0.103141 0.495926 0.206281 O
0.896859 0.995926 0.793... | [[2.42579387, 0.0, 0.24096194], [0.0, 6.76816257, 0.0], [0.24096194, 0.0, 2.93590318]] | [[4.68009948, -0.053243240000000004, 0.16819568000000001], [-0.053243240000000004, 8.55526656, 0.02438225], [0.16819568000000001, 0.02438225, 5.04527142]] | 2.01 | 4.04 | 6.09 | 0.784617 | true |
mp-11869 | HfSnPd | 3 | 216 | 64.421303 | Full Formula (Hf1 Sn1 Pd1)
Reduced Formula: HfSnPd
abc : 4.499678 4.499678 4.499679
angles: 60.000001 60.000003 60.000005
Sites (3)
# SP a b c
--- ---- ---- ---- ----
0 Hf 0 0 0
1 Sn 0.5 0.5 0.5
2 Pd 0.25 0.25 0.25 | 0.38 | #\#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': 216, u'material_id': u'mp-11869', u'point_g... | Hf1 Sn1 Pd1
1.0
3.896836 0.000000 2.249839
1.298945 3.673972 2.249839
0.000000 0.000000 4.499679
Hf Sn Pd
1 1 1
direct
0.000000 0.000000 0.000000 Hf
0.500000 0.500000 0.500000 Sn
0.250000 0.250000 0.250000 Pd
| [[19.62920288, -1.78e-06, -2.52e-06], [-1.78e-06, 19.62920059, -1.78e-06], [-2.52e-06, -1.78e-06, 19.62920613]] | [[23.91777021, 0.00010694, 4.9080000000000004e-05], [0.00010694, 23.91751142, 3.464e-05], [4.9080000000000004e-05, 3.464e-05, 23.91763774]] | 4.43 | 19.63 | 23.92 | 1.378761 | true |
mp-571648 | Rb2MnCl6 | 9 | 225 | 262.127211 | Full Formula (Rb2 Mn1 Cl6)
Reduced Formula: Rb2MnCl6
abc : 7.183604 7.183604 7.183604
angles: 59.999998 59.999998 60.000005
Sites (9)
# SP a b c
--- ---- ------- ------- -------
0 Rb 0.25 0.25 0.25
1 Rb 0.75 0.75 0.75
2 Mn 0 0 0
... | 1.2 | #\#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 = 2*0.6 1*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': 9, u'space_group': 225, u'material_id': u'mp-571648'... | Rb2 Mn1 Cl6
1.0
6.221183 -0.000000 3.591802
2.073727 5.865388 3.591802
-0.000000 -0.000000 7.183604
Rb Mn Cl
2 1 6
direct
0.250000 0.250000 0.250000 Rb
0.750000 0.750000 0.750000 Rb
0.000000 0.000000 0.000000 Mn
0.225870 0.774130 0.774130 Cl
0.774130 0.225870 0.225870 Cl
0.774130 0.225870 0.774130 Cl
0.774130 0.774130 ... | [[3.24088218, -3.7e-07, 0.0], [-3.7e-07, 3.24088264, 0.0], [0.0, 0.0, 3.24088276]] | [[7.28161738, 0.00017115, 0.0], [0.00017115, 7.281331100000001, 0.0], [0.0, 0.0, 7.28152431]] | 1.8 | 3.24 | 7.28 | 0.862131 | true |
mp-29754 | SrLiN | 6 | 131 | 110.224629 | Full Formula (Sr2 Li2 N2)
Reduced Formula: SrLiN
abc : 3.941535 3.941535 7.094926
angles: 90.000000 90.000000 90.000000
Sites (6)
# SP a b c
--- ---- --- --- ----
0 Sr 0 0 0.75
1 Sr 0 0 0.25
2 Li 0.5 0.5 0.5
3 Li 0.5 0.5 0
4 N 0 0.5 0
5 ... | 0.26 | #\#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': 131, u'material_id': u'mp-29754', u'point_g... | Sr2 Li2 N2
1.0
3.941535 0.000000 0.000000
0.000000 3.941535 0.000000
0.000000 0.000000 7.094926
Sr Li N
2 2 2
direct
0.000000 0.000000 0.750000 Sr
0.000000 0.000000 0.250000 Sr
0.500000 0.500000 0.500000 Li
0.500000 0.500000 0.000000 Li
0.000000 0.500000 0.000000 N
0.500000 0.000000 0.500000 N
| [[6.28473841, 0.0, 0.0], [0.0, 6.28473841, 0.0], [0.0, 0.0, 7.77152167]] | [[11.042191859999999, -1.3999999999999998e-07, 0.0], [-1.3999999999999998e-07, 11.04214636, 0.0], [0.0, 0.0, 18.359910669999998]] | 2.6 | 6.78 | 13.48 | 1.12969 | true |
mp-22977 | CsVCl3 | 10 | 194 | 295.036925 | Full Formula (Cs2 V2 Cl6)
Reduced Formula: CsVCl3
abc : 7.365528 7.365529 6.279686
angles: 90.000000 90.000000 119.999998
Sites (10)
# SP a b c
--- ---- -------- -------- ----
0 Cs 0.666667 0.333333 0.25
1 Cs 0.333333 0.666667 0.75
2 V 0 0 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 = 2*0.6 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': 10, u'space_group': 194, u'material_id': u'mp-22977'... | Cs2 V2 Cl6
1.0
7.365528 0.000000 0.000000
-3.682764 6.378735 0.000000
0.000000 0.000000 6.279686
Cs V Cl
2 2 6
direct
0.666667 0.333333 0.250000 Cs
0.333333 0.666667 0.750000 Cs
0.000000 0.000000 0.500000 V
0.000000 0.000000 0.000000 V
0.847619 0.695237 0.750000 Cl
0.152381 0.847619 0.250000 Cl
0.695237 0.847619 0.2500... | [[2.90814431, 0.0, 0.0], [0.0, 2.90814489, 0.0], [0.0, 0.0, 3.43631955]] | [[8.131209890000001, -1e-08, 0.0], [-1e-08, 8.131101789999999, 0.0], [0.0, 0.0, 29.23588497]] | 1.76 | 3.08 | 15.17 | 1.180986 | true |
mp-22998 | CrSBr | 6 | 59 | 147.705613 | Full Formula (Cr2 S2 Br2)
Reduced Formula: CrSBr
abc : 3.553350 4.744935 8.760497
angles: 90.000000 90.000000 90.000000
Sites (6)
# SP a b c
--- ---- ---- ---- --------
0 Cr 0.75 0.25 0.882382
1 Cr 0.25 0.75 0.117618
2 S 0.75 0.75 0.935321
3 S 0.25 0.... | 0.18 | #\#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': 59, u'material_id': u'mp-22998', u'poin... | Cr2 S2 Br2
1.0
3.553350 0.000000 0.000000
0.000000 4.744935 0.000000
0.000000 0.000000 8.760497
Cr S Br
2 2 2
direct
0.750000 0.250000 0.882382 Cr
0.250000 0.750000 0.117618 Cr
0.750000 0.750000 0.935321 S
0.250000 0.250000 0.064679 S
0.250000 0.250000 0.677322 Br
0.750000 0.750000 0.322678 Br
| [[8.68659743, 0.0, 0.0], [0.0, 34.87190245, 0.0], [0.0, 0.0, 4.1884175]] | [[11.95263255, 1.02e-06, -1e-07], [1.02e-06, 43.85394968, -1.2e-07], [-1e-07, -1.2e-07, 4.21423434]] | 3.99 | 15.92 | 20.01 | 1.301247 | true |
mp-554955 | MgCrF6 | 8 | 148 | 106.392636 | Full Formula (Mg1 Cr1 F6)
Reduced Formula: MgCrF6
abc : 5.396935 5.396935 5.396934
angles: 58.131148 58.131147 58.131151
Sites (8)
# SP a b c
--- ---- -------- -------- --------
0 Mg 0.5 0.5 0.5
1 Cr 0 0 0
2 F 0.32567 0.153496 ... | 1.53 | #\#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 = 1*0.6 1*5 6*0.6\nLDAUL = 0 2 0\nLDAUJ = 0 0 0\nENCUT = 600\nISIF = 3\nLDAUU = 0 3.7 0\nEDIFF = 1.0E-6\nLEPSILON = True\nLREAL = False\nISMEAR = -5\nPREC = Accurate\nNWRITE = 3\nLDAU = True\nLMAXMIX = 4\nALGO = Fast\n... | Mg1 Cr1 F6
1.0
4.572568 -0.014208 2.866763
1.579193 4.291238 2.866763
-0.020435 -0.014208 5.396877
Mg Cr F
1 1 6
direct
0.500000 0.500000 0.500000 Mg
0.000000 0.000000 0.000000 Cr
0.325670 0.153496 0.762154 F
0.153496 0.762154 0.325670 F
0.237846 0.674330 0.846504 F
0.846504 0.237846 0.674330 F
0.674330 0.846504 0.2378... | [[2.52210315, 0.00404016, 0.01054915], [0.00403953, 2.51910077, 0.00733435], [0.010549399999999999, 0.007333999999999999, 2.53544129]] | [[5.93586659, 0.04681224, 0.12179804], [0.046811610000000003, 5.901255020000001, 0.08483202000000001], [0.12179829, 0.08483167, 6.08943198]] | 1.59 | 2.53 | 5.98 | 0.776701 | true |
mp-557668 | MnPtF6 | 8 | 148 | 115.502878 | Full Formula (Mn1 Pt1 F6)
Reduced Formula: MnPtF6
abc : 5.635531 5.635531 5.635531
angles: 56.225599 56.225588 56.225589
Sites (8)
# SP a b c
--- ---- -------- -------- --------
0 Mn 0 0 0
1 Pt 0.5 0.5 0.5
2 F 0.866858 0.613337 ... | 1.87 | #\#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 = 1*5 7*0.6\nLDAUL = 2 0 0\nLDAUJ = 0 0 0\nENCUT = 600\nISIF = 3\nLDAUU = 3.9 0 0\nEDIFF = 1.0E-6\nLEPSILON = True\nLREAL = False\nISMEAR = -5\nPREC = Accurate\nNWRITE = 3\nLDAU = True\nLMAXMIX = 6\nALGO = Fast\nISPIN ... | Mn1 Pt1 F6
1.0
4.635282 -0.059350 3.204660
1.648873 4.332499 3.204665
-0.087286 -0.059361 5.634542
Mn Pt F
1 1 6
direct
0.000000 0.000000 0.000000 Mn
0.500000 0.500000 0.500000 Pt
0.866858 0.613337 0.262564 F
0.613337 0.262564 0.866858 F
0.737436 0.133142 0.386663 F
0.386663 0.737436 0.133142 F
0.133142 0.386663 0.7374... | [[3.36534993, 0.02859161, 0.08171943], [0.0285915, 3.34274553, 0.05556754], [0.08171947, 0.055567490000000004, 3.48212811]] | [[5.6415193200000004, 0.08945725, 0.25567839], [0.089457139999999, 5.5708025, 0.1738633], [0.25567843, 0.17386325, 6.00685891]] | 1.84 | 3.4 | 5.74 | 0.758912 | true |
mp-9919 | LiZnSb | 6 | 186 | 124.956344 | Full Formula (Li2 Zn2 Sb2)
Reduced Formula: LiZnSb
abc : 4.464810 4.464810 7.238052
angles: 90.000000 90.000000 119.999999
Sites (6)
# SP a b c
--- ---- -------- -------- --------
0 Li 0 0 0.674608
1 Li 0 0 0.174608
2 Zn 0.3333... | 0.41 | #\#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-9919', u'point_gr... | Li2 Zn2 Sb2
1.0
4.464810 0.000000 0.000000
-2.232405 3.866639 0.000000
0.000000 0.000000 7.238052
Li Zn Sb
2 2 2
direct
0.000000 0.000000 0.674608 Li
0.000000 0.000000 0.174608 Li
0.333333 0.666667 0.011886 Zn
0.666667 0.333333 0.511886 Zn
0.666667 0.333333 0.894506 Sb
0.333333 0.666667 0.394506 Sb
| [[19.0023675, 0.0, 0.0], [0.0, 19.00236865, 0.0], [0.0, 0.0, 20.78037267]] | [[31.988485429999997, -1.4e-06, 0.00015017], [-1.4e-06, 31.98839909, -0.00014883], [0.00015017, -0.00014883, 38.56307337]] | 4.43 | 19.6 | 34.18 | 1.533772 | true |
mp-22950 | CsNiCl3 | 10 | 194 | 276.42771 | Full Formula (Cs2 Ni2 Cl6)
Reduced Formula: CsNiCl3
abc : 7.304724 7.304724 5.981958
angles: 90.000000 90.000000 120.000002
Sites (10)
# SP a b c
--- ---- -------- -------- ----
0 Cs 0.666667 0.333333 0.25
1 Cs 0.333333 0.666667 0.75
2 Ni 0 0 ... | 0.82 | #\#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 = 2*0.6 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': 10, u'space_group': 194, u'material_id': u'mp-22950'... | Cs2 Ni2 Cl6
1.0
7.304724 0.000000 0.000000
-3.652362 6.326076 0.000000
0.000000 0.000000 5.981958
Cs Ni Cl
2 2 6
direct
0.666667 0.333333 0.250000 Cs
0.333333 0.666667 0.750000 Cs
0.000000 0.000000 0.500000 Ni
0.000000 0.000000 0.000000 Ni
0.850175 0.700349 0.750000 Cl
0.149825 0.850175 0.250000 Cl
0.700349 0.850175 0.... | [[3.16642452, 0.0, 0.0], [0.0, 3.16642396, 0.0], [0.0, 0.0, 4.1063297500000004]] | [[8.36648413, -2e-08, 0.0], [-2e-08, 8.36642156, 0.0], [0.0, 0.0, 13.176841629999998]] | 1.87 | 3.48 | 9.97 | 0.998695 | true |
mp-10667 | SrAgP | 6 | 194 | 142.963239 | Full Formula (Sr2 Ag2 P2)
Reduced Formula: SrAgP
abc : 4.434405 4.434404 8.395046
angles: 90.000000 90.000000 119.999997
Sites (6)
# SP a b c
--- ---- -------- -------- ----
0 Sr 0 0 0
1 Sr 0 0 0.5
2 Ag 0.666667 0.333333 0.25
3... | 0.11 | #\#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': 194, u'material_id': u'mp-10667', u'point_g... | Sr2 Ag2 P2
1.0
4.434405 0.000000 0.000000
-2.217202 3.840307 0.000000
0.000000 0.000000 8.395046
Sr Ag P
2 2 2
direct
0.000000 0.000000 0.000000 Sr
0.000000 0.000000 0.500000 Sr
0.666667 0.333333 0.250000 Ag
0.333333 0.666667 0.750000 Ag
0.666667 0.333333 0.750000 P
0.333333 0.666667 0.250000 P
| [[380.75543372, 4.957e-05, 0.0], [4.957e-05, 380.75535824, 0.0], [0.0, 0.0, 9.00494985]] | [[402.14553087999997, 4.8610000000000004e-05, 0.0], [4.8610000000000004e-05, 402.14441167, 0.0], [0.0, 0.0, 29.06136593]] | 16.03 | 256.84 | 277.78 | 2.443701 | true |
mp-568661 | Cd(InSe2)2 | 7 | 121 | 210.874073 | Full Formula (Cd1 In2 Se4)
Reduced Formula: Cd(InSe2)2
abc : 5.888393 5.888393 7.370512
angles: 113.544187 113.544183 90.000007
Sites (7)
# SP a b c
--- ---- -------- -------- --------
0 Cd 0.5 0.5 0
1 In 0.25 0.75 0.5
2 In 0.75 0.25... | 0.77 | #\#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 = 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': 121, u'material_id': u'mp-568661', u'point_... | Cd1 In2 Se4
1.0
5.377296 0.000000 -2.399554
-1.070773 5.269607 -2.399554
0.064653 0.079111 7.369804
Cd In Se
1 2 4
direct
0.500000 0.500000 0.000000 Cd
0.250000 0.750000 0.500000 In
0.750000 0.250000 0.500000 In
0.342307 0.342307 0.234714 Se
0.657693 0.107593 0.765286 Se
0.892407 0.892407 0.234714 Se
0.107593 0.657693 ... | [[7.84190807, -0.06947664, -0.12723695000000002], [-0.06947664, 7.81367264, -0.15569203], [-0.12723695000000002, -0.15569203, 7.61355274]] | [[11.72294872, -0.04810952, -0.087925949999999], [-0.04810952, 11.70328654, -0.10764800000000001], [-0.087925949999999, -0.10764800000000001, 11.56449474]] | 2.79 | 7.76 | 11.66 | 1.066699 | true |
mp-15687 | KZnAs | 3 | 187 | 82.705198 | Full Formula (K1 Zn1 As1)
Reduced Formula: KZnAs
abc : 4.261159 4.261159 5.259527
angles: 90.000000 90.000000 120.000005
Sites (3)
# SP a b c
--- ---- -------- -------- ---
0 K 0 0 0
1 Zn 0.333333 0.666667 0.5
2 As 0.666667 0.333333 0.5 | 0.2 | #\#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 = 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': 187, u'material_id': u'mp-15687', u'point_g... | K1 Zn1 As1
1.0
4.261159 0.000000 0.000000
-2.130580 3.690272 0.000000
0.000000 0.000000 5.259527
K Zn As
1 1 1
direct
0.000000 0.000000 0.000000 K
0.333333 0.666667 0.500000 Zn
0.666667 0.333333 0.500000 As
| [[47.3081663, -6.41e-06, 0.0], [-6.41e-06, 47.30816774, 0.0], [0.0, 0.0, 4.36869162]] | [[53.22579562, 0.002591039999999, 0.0], [0.002591039999999, 53.224892510000004, 0.0], [0.0, 0.0, 7.5941467199999995]] | 5.74 | 33 | 38.01 | 1.579898 | true |
mp-4359 | Sr2PdO3 | 6 | 71 | 93.594906 | Full Formula (Sr2 Pd1 O3)
Reduced Formula: Sr2PdO3
abc : 3.580881 4.049349 6.997665
angles: 106.816036 104.824709 90.000004
Sites (6)
# SP a b c
--- ---- -------- -------- --------
0 Sr 0.647018 0.647026 0.294036
1 Sr 0.352982 0.352974 0.705964
2 Pd 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 = 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': 71, u'material_id': u'mp-4359', u'point_gro... | Sr2 Pd1 O3
1.0
3.463023 0.000000 -0.911142
-0.305234 3.867582 -1.160117
-0.010259 -0.021373 6.997625
Sr Pd O
2 1 3
direct
0.647018 0.647026 0.294036 Sr
0.352982 0.352974 0.705964 Sr
0.000000 0.000000 0.000000 Pd
0.839238 0.839267 0.678476 O
0.160762 0.160733 0.321524 O
0.000000 0.500000 0.000000 O
| [[4.77122159, -0.0769198, 0.25611685], [-0.076919, 6.62550337, -0.29234702], [0.25611685, -0.29235007, 5.6772747500000005]] | [[14.20986104, -0.11426036, 0.5527870100000001], [-0.11425956000000001, 17.74822122, -0.43415337], [0.5527870100000001, -0.43415642, 16.16194475]] | 2.39 | 5.69 | 16.04 | 1.205204 | true |
mp-13947 | Rb2HfF6 | 9 | 164 | 165.217523 | Full Formula (Rb2 Hf1 F6)
Reduced Formula: Rb2HfF6
abc : 6.223371 6.223372 4.925769
angles: 90.000000 90.000000 120.000001
Sites (9)
# SP a b c
--- ---- -------- -------- --------
0 Rb 0.333333 0.666667 0.687681
1 Rb 0.666667 0.333333 0.312319
2 Hf 0 ... | 7.13 | #\#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 = 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': 164, u'material_id': u'mp-13947', u'point_g... | Rb2 Hf1 F6
1.0
6.223371 0.000000 0.000000
-3.111686 5.389598 0.000000
0.000000 0.000000 4.925769
Rb Hf F
2 1 6
direct
0.333333 0.666667 0.687681 Rb
0.666667 0.333333 0.312319 Rb
0.000000 0.000000 0.000000 Hf
0.844271 0.155729 0.774441 F
0.844271 0.688542 0.774441 F
0.311458 0.155729 0.774441 F
0.155729 0.844271 0.22555... | [[2.13408598, -2e-07, 0.0], [-2e-07, 2.13408647, 0.0], [0.0, 0.0, 2.09007481]] | [[9.336414300000001, 8.4e-07, 0.0], [8.4e-07, 9.33635798, -4.657e-05], [0.0, -4.657e-05, 9.86299071]] | 1.46 | 2.12 | 9.51 | 0.978181 | true |
mp-9166 | MgCN2 | 4 | 166 | 44.773184 | Full Formula (Mg1 C1 N2)
Reduced Formula: MgCN2
abc : 5.106924 5.106924 5.106924
angles: 37.741316 37.741310 37.741314
Sites (4)
# SP a b c
--- ---- -------- -------- --------
0 Mg 0 0 0
1 C 0.5 0.5 0.5
2 N 0.413253 0.413253 0... | 3.76 | #\#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 = 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': 166, u'material_id': u'mp-9166', u'point_gr... | Mg1 C1 N2
1.0
3.122109 -0.003009 4.041423
1.377104 2.801992 4.041423
-0.004836 -0.003009 5.106921
Mg C N
1 1 2
direct
0.000000 0.000000 0.000000 Mg
0.500000 0.500000 0.500000 C
0.413253 0.413253 0.413253 N
0.586747 0.586747 0.586747 N
| [[2.86989624, 0.13067717, 0.61645762], [0.13067717, 2.74113573, 0.38350105], [0.61645762, 0.38350105, 4.46897474]] | [[7.29352072, 0.41870546000000003, 1.9743011400000001], [0.41870546000000003, 6.88121915, 1.22823589], [1.9743011400000001, 1.22823589, 12.41380562]] | 1.83 | 3.36 | 8.86 | 0.947434 | true |
mp-27832 | Tl2SnCl6 | 9 | 225 | 270.225948 | Full Formula (Tl2 Sn1 Cl6)
Reduced Formula: Tl2SnCl6
abc : 7.256837 7.256836 7.256837
angles: 60.000001 60.000003 60.000002
Sites (9)
# SP a b c
--- ---- -------- -------- --------
0 Tl 0.25 0.25 0.25
1 Tl 0.75 0.75 0.75
2 Sn 0 0 ... | 2.48 | #\#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 = 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': 225, u'material_id': u'mp-27832', u'point_g... | Tl2 Sn1 Cl6
1.0
6.284605 0.000000 3.628418
2.094868 5.925182 3.628418
0.000000 0.000000 7.256837
Tl Sn Cl
2 1 6
direct
0.250000 0.250000 0.250000 Tl
0.750000 0.750000 0.750000 Tl
0.000000 0.000000 0.000000 Sn
0.240536 0.759464 0.759464 Cl
0.240536 0.759464 0.240536 Cl
0.759464 0.240536 0.759464 Cl
0.759464 0.240536 0.2... | [[3.52185565, -2e-07, -2.7999999999999997e-07], [-2e-07, 3.52185515, -2e-07], [-2.7999999999999997e-07, -2e-07, 3.52185587]] | [[100.80366747000001, -0.0047582, -0.00031507000000000003], [-0.0047582, 100.80275046999999, -0.00022282], [-0.00031507000000000003, -0.00022282, 100.80368476999999]] | 1.88 | 3.52 | 100.8 | 2.003461 | true |
mp-961684 | LiCaAs | 3 | 216 | 74.575883 | Full Formula (Li1 Ca1 As1)
Reduced Formula: LiCaAs
abc : 4.724666 4.724666 4.724666
angles: 60.000003 60.000001 59.999998
Sites (3)
# SP a b c
--- ---- ---- ---- ----
0 Li 0.5 0.5 0.5
1 Ca 0 0 0
2 As 0.25 0.25 0.25 | 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 = 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': 216, u'material_id': u'mp-961684', u'point_... | Li1 Ca1 As1
1.0
4.091681 0.000000 2.362333
1.363894 3.857674 2.362333
0.000000 0.000000 4.724666
Li Ca As
1 1 1
direct
0.500000 0.500000 0.500000 Li
0.000000 0.000000 0.000000 Ca
0.250000 0.250000 0.250000 As
| [[6.64274889, 5.699999999999999e-07, 0.0], [5.699999999999999e-07, 6.64274944, 0.0], [0.0, 0.0, 6.64274818]] | [[10.78913791, 0.000399879999999, -0.00076119], [0.000399879999999, 10.789526330000001, -0.00053827], [-0.00076119, -0.00053827, 10.7892353]] | 2.58 | 6.64 | 10.79 | 1.033021 | true |
mp-764362 | LiNiF3 | 10 | 148 | 106.991745 | Full Formula (Li2 Ni2 F6)
Reduced Formula: LiNiF3
abc : 5.142629 5.142846 5.535242
angles: 62.308641 89.997242 60.004315
Sites (10)
# SP a b c
--- ---- -------- -------- --------
0 Li 0.297408 0.405168 0.892248
1 Li 0.702591 0.594833 0.107754
2 Ni 0 ... | 4.84 | #\#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 = 2*0.6 2*5 6*0.6\nLDAUL = 0 2 0\nLDAUJ = 0 0 0\nENCUT = 600\nISIF = 3\nLDAUU = 0 6.2 0\nEDIFF = 1.0E-6\nLEPSILON = True\nLREAL = False\nISMEAR = -5\nPREC = Accurate\nNWRITE = 3\nLDAU = True\nLMAXMIX = 4\nALGO = Fast\n... | Li2 Ni2 F6
1.0
2.571428 1.370781 -4.237376
-2.571645 1.370969 -4.237446
-2.571715 4.901487 0.024665
Li Ni F
2 2 6
direct
0.297408 0.405168 0.892248 Li
0.702591 0.594833 0.107754 Li
0.000000 0.999998 0.000004 Ni
0.500001 0.999998 0.500002 Ni
0.891696 0.837334 0.768120 F
0.605439 0.502841 0.768129 F
0.271014 0.123611 0.7... | [[2.30593639, -2.3370000000000005e-05, 1.1160000000000002e-05], [-2.34e-05, 2.31241938, 0.00206427], [1.1170000000000001e-05, 0.00206428, 2.30655734]] | [[6.49589761, -0.00921665, 0.015109039999999001], [-0.00921668, 8.91372815, 0.776334479999999], [0.015109049999999001, 0.77633449, 6.73063627]] | 1.52 | 2.31 | 7.38 | 0.868056 | true |
mp-697038 | Ba2H6Ru | 9 | 225 | 131.810283 | Full Formula (Ba2 H6 Ru1)
Reduced Formula: Ba2H6Ru
abc : 5.712437 5.712437 5.712437
angles: 60.000000 60.000000 60.000000
Sites (9)
# SP a b c
--- ---- -------- -------- --------
0 Ba 0.75 0.75 0.75
1 Ba 0.25 0.25 0.25
2 H 0.214749 0.78... | 1.87 | #\#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': 225, u'material_id': u'mp-697038', u'point_... | Ba2 H6 Ru1
1.0
4.039303 4.039303 0.000000
0.000000 4.039303 4.039303
4.039303 0.000000 4.039303
Ba H Ru
2 6 1
direct
0.750000 0.750000 0.750000 Ba
0.250000 0.250000 0.250000 Ba
0.214749 0.785251 0.785251 H
0.214749 0.214749 0.785251 H
0.214749 0.785251 0.214749 H
0.785251 0.214749 0.214749 H
0.785251 0.785251 0.214749 ... | [[4.43684949, 0.0, 0.0], [0.0, 4.43684949, 0.0], [0.0, 0.0, 4.43684949]] | [[11.68889568, 0.0, 0.0], [0.0, 11.68885735, 0.0], [0.0, 0.0, 11.688763139999999]] | 2.11 | 4.44 | 11.69 | 1.067815 | true |
mp-22936 | Ca2NCl | 4 | 166 | 77.433213 | Full Formula (Ca2 N1 Cl1)
Reduced Formula: Ca2NCl
abc : 6.961731 6.961731 6.961731
angles: 30.582986 30.582990 30.582990
Sites (4)
# SP a b c
--- ---- -------- -------- --------
0 Ca 0.771444 0.771444 0.771444
1 Ca 0.228556 0.228556 0.228556
2 N 0.5 ... | 2.37 | #\#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': 166, u'material_id': u'mp-22936', u'point_g... | Ca2 N1 Cl1
1.0
3.552912 0.007671 5.986857
1.648559 3.147299 5.986857
0.012647 0.007671 6.961715
Ca N Cl
2 1 1
direct
0.771444 0.771444 0.771444 Ca
0.228556 0.228556 0.228556 Ca
0.500000 0.500000 0.500000 N
0.000000 0.000000 0.000000 Cl
| [[4.71647937, -0.01655081, -0.09908837000000001], [-0.01655081, 4.733725, -0.06010245], [-0.09908837000000001, -0.06010245, 4.38391661]] | [[15.58822105, -0.24159563, -1.44523038], [-0.24159563, 15.84138247, -0.8766712], [-1.44523038, -0.8766712, 10.71753357]] | 2.15 | 4.61 | 14.05 | 1.147676 | true |
mp-8753 | K4HgP2 | 7 | 166 | 256.866861 | Full Formula (K4 Hg1 P2)
Reduced Formula: K4HgP2
abc : 9.690398 9.690398 9.690398
angles: 34.238045 34.238050 34.238046
Sites (7)
# SP a b c
--- ---- -------- -------- --------
0 K 0.207461 0.207461 0.207461
1 K 0.792539 0.792539 0.792539
2 K 0.391306... | 0.94 | #\#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': 166, u'material_id': u'mp-8753', u'point_gr... | K4 Hg1 P2
1.0
5.468364 0.012072 8.000042
2.481814 4.872755 8.000042
0.019647 0.012072 9.690371
K Hg P
4 1 2
direct
0.207461 0.207461 0.207461 K
0.792539 0.792539 0.792539 K
0.391306 0.391306 0.391306 K
0.608694 0.608694 0.608694 K
0.000000 0.000000 0.000000 Hg
0.088624 0.088624 0.088624 P
0.911376 0.911376 0.911376 P
| [[4.36919768, 0.11324185, 0.5940981], [0.11324185, 4.25447101, 0.36503178000000003], [0.5940981, 0.36503178000000003, 6.09994807]] | [[7.61962689, 0.22930973000000002, 1.1618304], [0.22930973000000002, 7.4011216, 0.7150740800000001], [1.1618304, 0.7150740800000001, 10.70706316]] | 2.22 | 4.91 | 8.58 | 0.933487 | true |
mp-27178 | HgPS3 | 10 | 2 | 256.634126 | Full Formula (Hg2 P2 S6)
Reduced Formula: HgPS3
abc : 6.377665 6.391309 7.782195
angles: 95.102984 106.336587 118.945579
Sites (10)
# SP a b c
--- ---- -------- -------- --------
0 Hg 0.126598 0.747417 0.353632
1 Hg 0.873402 0.252583 0.646368
2 P 0.539944... | 1.75 | #\#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': 2, u'material_id': u'mp-27178', u'point_g... | Hg2 P2 S6
1.0
6.112332 -0.018785 -1.820344
-3.405051 5.369361 -0.651475
0.033690 0.141487 7.780836
Hg P S
2 2 6
direct
0.126598 0.747417 0.353632 Hg
0.873402 0.252583 0.646368 Hg
0.539944 0.557925 0.655899 P
0.460056 0.442075 0.344101 P
0.506628 0.147500 0.302128 S
0.493372 0.852500 0.697872 S
0.094611 0.348549 0.20429... | [[7.51137124, -0.19782278, -0.7166180600000001], [-0.19782195, 6.59588698, -0.81962404], [-0.7166180600000001, -0.81962105, 4.19211762]] | [[11.87789923, -1.55292948, -1.52465464], [-1.5529286500000001, 16.42423822, -2.90385465], [-1.52465464, -2.90385166, 6.763689810000001]] | 2.47 | 6.1 | 11.69 | 1.067815 | true |
mp-6972 | YCuO2 | 4 | 166 | 62.970308 | Full Formula (Y1 Cu1 O2)
Reduced Formula: YCuO2
abc : 6.086150 6.086151 6.086151
angles: 34.039839 34.039833 34.039834
Sites (4)
# SP a b c
--- ---- -------- -------- --------
0 Y 0.5 0.5 0.5
1 Cu 0 0 0
2 O 0.893529 0.893529 0... | 2.63 | #\#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': 166, u'material_id': u'mp-6972', u'point_gr... | Y1 Cu1 O2
1.0
3.399155 -0.005682 5.048459
1.536985 3.031826 5.048459
-0.009268 -0.005682 6.086141
Y Cu O
1 1 2
direct
0.500000 0.500000 0.500000 Y
0.000000 0.000000 0.000000 Cu
0.893529 0.893529 0.893529 O
0.106471 0.106471 0.106471 O
| [[5.00210378, -0.026139930000000002, -0.14005861], [-0.026139930000000002, 5.0287201, -0.08586429999999999], [-0.14005861, -0.08586429999999999, 4.58470259]] | [[13.04627752, -0.25697784, -1.37672282], [-0.25697784, 13.30786521, -0.8440331999999999], [-1.37672282, -0.8440331999999999, 8.94321574]] | 2.21 | 4.87 | 11.77 | 1.070776 | true |
mp-27702 | InClO | 6 | 59 | 128.87748 | Full Formula (In2 Cl2 O2)
Reduced Formula: InClO
abc : 3.577984 4.157983 8.662753
angles: 90.000000 90.000000 90.000000
Sites (6)
# SP a b c
--- ---- ---- ---- --------
0 In 0.25 0.25 0.116477
1 In 0.75 0.75 0.883523
2 Cl 0.25 0.75 0.673112
3 Cl 0.75 0.... | 2.36 | #\#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 = 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': 59, u'material_id': u'mp-27702', u'point_gr... | In2 Cl2 O2
1.0
3.577984 0.000000 0.000000
0.000000 4.157983 0.000000
0.000000 0.000000 8.662753
In Cl O
2 2 2
direct
0.250000 0.250000 0.116477 In
0.750000 0.750000 0.883523 In
0.250000 0.750000 0.673112 Cl
0.750000 0.250000 0.326888 Cl
0.750000 0.250000 0.957289 O
0.250000 0.750000 0.042711 O
| [[3.8811496, 0.0, 0.0], [0.0, 3.4148921899999998, 0.0], [0.0, 0.0, 3.1020683]] | [[10.0417707, -1e-08, -1e-08], [-1e-08, 7.37038195, 0.0], [-1e-08, 0.0, 4.1476646200000005]] | 1.86 | 3.47 | 7.19 | 0.856729 | true |
mp-4124 | CaCN2 | 4 | 166 | 59.460229 | Full Formula (Ca1 C1 N2)
Reduced Formula: CaCN2
abc : 5.403606 5.403605 5.403606
angles: 40.281855 40.281857 40.281851
Sites (4)
# SP a b c
--- ---- -------- -------- --------
0 Ca 0 0 0
1 C 0.5 0.5 0.5
2 N 0.416852 0.416852 0... | 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 = 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': 166, u'material_id': u'mp-4124', u'point_gr... | Ca1 C1 N2
1.0
3.491491 -0.001814 4.124129
1.510062 3.148051 4.124129
-0.002884 -0.001814 5.403605
Ca C N
1 1 2
direct
0.000000 0.000000 0.000000 Ca
0.500000 0.500000 0.500000 C
0.416852 0.416852 0.416852 N
0.583148 0.583148 0.583148 N
| [[2.92562646, 0.13510471, 0.58657055], [0.13510471, 2.79583892, 0.36898349999999996], [0.58657055, 0.36898349999999996, 4.31283588]] | [[7.39362332, 0.31935894, 1.38659825], [0.31935894, 7.088078189999999, 0.87225398], [1.38659825, 0.87225398, 10.67253976]] | 1.83 | 3.34 | 8.38 | 0.923244 | true |
mp-754065 | Hg(SbO3)2 | 9 | 162 | 125.649892 | Full Formula (Hg1 Sb2 O6)
Reduced Formula: Hg(SbO3)2
abc : 5.358452 5.358452 5.052976
angles: 89.997369 89.997368 119.998719
Sites (9)
# SP a b c
--- ---- --------- --------- --------
0 Hg 0 0 0
1 Sb 0.333369 0.666631 0.5
2 Sb 0.66663... | 0.52 | #\#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 = 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': 162, u'material_id': u'mp-754065', u'point_... | Hg1 Sb2 O6
1.0
5.358452 0.000060 0.000120
-2.679174 4.640585 0.000120
0.000119 0.000206 5.052976
Hg Sb O
1 2 6
direct
0.000000 0.000000 0.000000 Hg
0.333369 0.666631 0.500000 Sb
0.666631 0.333369 0.500000 Sb
0.000008 0.628981 0.718433 O
-0.000008 0.371019 0.281567 O
0.371031 0.371031 0.718412 O
0.628969 0.628969 0.2815... | [[5.28213532, -0.00011798, 0.0005672], [-0.00011798, 5.28199777, 0.0009823], [0.0005685, 0.00098456, 5.04491898]] | [[14.19674098, -0.020206850000000002, 0.03954385], [-0.020206850000000002, 14.17346299, 0.068497], [0.03954515, 0.06849925999999901, 14.93982993]] | 2.28 | 5.2 | 14.44 | 1.159567 | true |
mp-35539 | Zn2GeSe4 | 7 | 121 | 179.115121 | Full Formula (Zn2 Ge1 Se4)
Reduced Formula: Zn2GeSe4
abc : 8.166491 10.593283 6.746975
angles: 29.517726 52.757016 39.564125
Sites (7)
# SP a b c
--- ---- -------- -------- --------
0 Zn 1e-06 2.5e-05 0.999958
1 Zn 0.499992 2.5e-05 0.999958
2 Ge 0.25... | 1.39 | #\#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': 121, u'material_id': u'mp-35539', u'point_g... | Zn2 Ge1 Se4
1.0
8.166491 0.000000 0.000000
8.166491 6.743270 -0.233184
4.083246 4.385558 3.100913
Zn Ge Se
2 1 4
direct
0.000001 0.000025 0.999958 Zn
0.499992 0.000025 0.999958 Zn
0.250010 0.499998 0.999986 Ge
0.385184 0.500003 0.233406 Se
0.114804 0.003756 0.262880 Se
0.881404 0.500003 0.233406 Se
0.618606 0.996191 0.... | [[7.43016973, 8e-08, 1.18e-06], [8e-08, 7.8004031099999995, 0.25435497], [1.18e-06, 0.25437553, 7.63860209]] | [[10.5853509, -0.0010408400000000001, -0.00041565], [-0.0010408400000000001, 10.95874748, 0.27001164], [-0.00041565, 0.2700322, 10.78862865]] | 2.76 | 7.62 | 10.78 | 1.032619 | true |
mp-20187 | LiInSe2 | 8 | 122 | 217.894297 | Full Formula (Li2 In2 Se4)
Reduced Formula: LiInSe2
abc : 6.038827 6.038826 7.344032
angles: 114.276364 114.276369 90.000000
Sites (8)
# SP a b c
--- ---- -------- -------- ----
0 Li 0.5 0.5 0
1 Li 0.75 0.25 0.5
2 In 0.25 0.75 0.5
... | 1.57 | #\#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-20187', u'point_g... | Li2 In2 Se4
1.0
5.524887 0.000000 -2.437837
-1.075687 5.419158 -2.437837
-0.060028 -0.073114 7.343423
Li In Se
2 2 4
direct
0.500000 0.500000 0.000000 Li
0.750000 0.250000 0.500000 Li
0.250000 0.750000 0.500000 In
0.000000 0.000000 0.000000 In
0.867707 0.875000 0.250000 Se
0.625000 0.132293 0.750000 Se
0.382293 0.37500... | [[5.82958036, 0.07517689, 0.13987932], [0.07517689, 5.85942548, 0.17037449999999998], [0.13987932, 0.17037449999999998, 6.08487001]] | [[8.82642375, 0.24681606, 0.459454139999999], [0.24681606, 8.924405029999999, 0.55960331], [0.459454139999999, 0.55960331, 9.664986330000001]] | 2.43 | 5.92 | 9.14 | 0.960946 | true |
mp-567931 | InSiTe3 | 10 | 162 | 329.925482 | Full Formula (In2 Si2 Te6)
Reduced Formula: InSiTe3
abc : 7.157637 7.157636 7.436112
angles: 90.000000 90.000000 119.999998
Sites (10)
# SP a b c
--- ---- --------- --------- --------
0 In 0.666667 0.333333 0.499613
1 In 0.333333 0.666667 0.500387
2 Si... | 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 = 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': 162, u'material_id': u'mp-567931', u'poin... | In2 Si2 Te6
1.0
7.157637 -0.000000 0.000000
-3.578818 6.198695 0.000000
0.000000 0.000000 7.436112
In Si Te
2 2 6
direct
0.666667 0.333333 0.499613 In
0.333333 0.666667 0.500387 In
0.000000 0.000000 0.343475 Si
0.000000 0.000000 0.656525 Si
1.000244 0.662393 0.241900 Te
0.337607 0.337852 0.241900 Te
-0.000244 0.337607 ... | [[14.39304676, 1.46e-06, 0.0], [8.599999999999999e-07, 14.39304457, 0.0], [0.0, 0.0, 8.85587497]] | [[24.91071582, -0.00013107, -8.524000000000002e-05], [-0.00013167000000000002, 24.91136883, 4.732000000000001e-05], [-8.524000000000002e-05, 4.732000000000001e-05, 9.65451076]] | 3.54 | 12.55 | 19.83 | 1.297323 | true |
mp-7482 | RbHgF3 | 5 | 221 | 98.954744 | Full Formula (Rb1 Hg1 F3)
Reduced Formula: RbHgF3
abc : 4.625360 4.625360 4.625360
angles: 90.000000 90.000000 90.000000
Sites (5)
# SP a b c
--- ---- --- --- ---
0 Rb 0 0 0
1 Hg 0.5 0.5 0.5
2 F 0.5 0 0.5
3 F 0.5 0.5 0
4 F 0 0.5 0.5 | 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 = 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': 221, u'material_id': u'mp-7482', u'point_gr... | Rb1 Hg1 F3
1.0
4.625360 0.000000 0.000000
0.000000 4.625360 0.000000
0.000000 0.000000 4.625360
Rb Hg F
1 1 3
direct
0.000000 0.000000 0.000000 Rb
0.500000 0.500000 0.500000 Hg
0.500000 0.000000 0.500000 F
0.500000 0.500000 0.000000 F
0.000000 0.500000 0.500000 F
| [[3.02329488, 0.0, 0.0], [0.0, 3.02329488, 0.0], [0.0, 0.0, 3.02329488]] | [[77.87966746, 0.0, 0.0], [0.0, 77.87982883, 0.0], [0.0, 0.0, 77.8790385]] | 1.74 | 3.02 | 77.88 | 1.891426 | true |
mp-755287 | Ca3CdO4 | 8 | 65 | 112.00245 | Full Formula (Ca3 Cd1 O4)
Reduced Formula: Ca3CdO4
abc : 3.422728 5.894852 5.894852
angles: 70.337838 90.000000 90.000000
Sites (8)
# SP a b c
--- ---- --- -------- --------
0 Ca 0 0.5 0.5
1 Ca 0.5 0 0.5
2 Ca 0.5 0.5 0
3 Cd 0 0 ... | 2.52 | #\#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': 65, u'material_id': u'mp-755287', u'point_g... | Ca3 Cd1 O4
1.0
0.000000 2.420234 2.420234
-4.818791 2.400889 -2.400889
-4.818791 -2.400889 2.400889
Ca Cd O
3 1 4
direct
0.000000 0.500000 0.500000 Ca
0.500000 0.000000 0.500000 Ca
0.500000 0.500000 0.000000 Ca
0.000000 0.000000 0.000000 Cd
0.000000 0.746781 0.746781 O
0.500000 0.254411 0.745589 O
0.500000 0.745589 0.2... | [[4.25627582, 0.0, 0.0], [0.0, 4.25062977, 0.02911714], [0.0, 0.02911714, 4.25062977]] | [[17.1413448, 2.2e-07, -1.8e-07], [2.2e-07, 17.21489378, 0.363806729999999], [-1.8e-07, 0.363806729999999, 17.214905180000002]] | 2.06 | 4.25 | 17.19 | 1.235276 | true |
mp-28423 | Ga2TeSe2 | 10 | 109 | 303.914737 | Full Formula (Ga4 Te2 Se4)
Reduced Formula: Ga2TeSe2
abc : 7.435015 7.435015 7.606931
angles: 119.255173 119.255172 90.000004
Sites (10)
# SP a b c
--- ---- -------- -------- --------
0 Ga 0.426169 0.6514 0.852338
1 Ga 0.450938 0.176169 0.352338
2 Ga 0.9... | 1.61 | #\#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 = 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': 109, u'material_id': u'mp-28423', u'point... | Ga4 Te2 Se4
1.0
6.484887 0.000000 -3.636715
-2.039465 6.155838 -3.636715
0.003779 0.005233 7.606928
Ga Te Se
4 2 4
direct
0.426169 0.651400 0.852338 Ga
0.450938 0.176169 0.352338 Ga
0.901400 0.176169 0.352338 Ga
0.426169 0.200938 0.852338 Ga
0.030333 0.030333 0.060665 Te
0.280333 0.780333 0.560665 Te
0.649165 0.901296 ... | [[6.95190676, -0.14152339, -0.18224119], [-0.14152339, 6.85813163, -0.25236013], [-0.18224119, -0.25236013, 6.72913846]] | [[10.03562516, -0.44899798, -0.578465999999999], [-0.44899798, 9.73800791, -0.80097526], [-0.578465999999999, -0.80097526, 9.32809551]] | 2.62 | 6.85 | 9.7 | 0.986772 | true |
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