builder_meta dict | nsites int64 1 243 | elements listlengths 1 8 | nelements int64 1 8 | composition unknown | composition_reduced unknown | formula_pretty stringlengths 1 25 | formula_anonymous stringlengths 1 17 | chemsys stringlengths 1 20 | volume float64 5.61 142k | density float64 0 26.6 | density_atomic float64 4.08 28.9k | symmetry dict | structure dict | energy float64 -2,129.5 -0 | forces listlengths 1 243 | stress listlengths 6 6 | matpes_id stringlengths 4 27 | bandgap float64 0 17.6 | functional stringclasses 1
value | formation_energy_per_atom float64 -4.15 9.08 ⌀ | cohesive_energy_per_atom float64 -9.44 3 | abs_forces listlengths 1 243 | bader_charges listlengths 1 243 ⌀ | bader_magmoms listlengths 1 243 ⌀ | provenance dict | cm5_partial_charges listlengths 1 243 ⌀ | ddec6 dict |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
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} | 2 | [
"Si"
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"Si": 2
} | {
"Si": 1
} | Si | A | Si | 36.864619 | 2.53018 | 18.43231 | {
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"symbol": "P-1",
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[
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... | -9.664436 | [
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[
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42.50487207,
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1.1060840787,
1.1060840787
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{
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} | 2 | [
"O"
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"O": 2
} | {
"O": 2
} | O2 | A | O | 121.358981 | 0.437835 | 60.67949 | {
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"symbol": "P-1",
"number": 2,
"point_group": "-1",
"symprec": 0.1,
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} | {
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[
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... | -9.872354 | [
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[
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] | [
4.01090579,
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-14.91021995,
8.90850155,
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2.221396247,
2.221396247
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"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 145,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | null | null |
{
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"build_date": "2025-03-20 14:40:01.144466+00:00",
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} | 2 | [
"Ge",
"P"
] | 2 | {
"Ge": 1,
"P": 1
} | {
"Ge": 1,
"P": 1
} | GeP | AB | Ge-P | 43.106517 | 3.991385 | 21.553259 | {
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"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
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} | {
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[
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... | -8.844109 | [
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[
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] | [
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-108.37155177,
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1.355312677,
1.355312677
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"md_temperature": 300,
"md_pressure": 1,
"md_step": 518,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | null | null |
{
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} | 2 | [
"Si"
] | 1 | {
"Si": 2
} | {
"Si": 1
} | Si | A | Si | 47.799608 | 1.951358 | 23.899804 | {
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"symbol": "P-1",
"number": 2,
"point_group": "-1",
"symprec": 0.1,
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} | {
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[
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... | -8.550437 | [
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[
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] | [
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10.47727263,
59.69638011,
-16.4667016,
25.23717686,
40.73002129
] | matpes-20240214_92_68 | 0 | PBE | null | -3.449387 | [
1.5045524478,
1.5045524478
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"md_temperature": 300,
"md_pressure": 1,
"md_step": 54,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | null | null |
{
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} | 2 | [
"Ge",
"P"
] | 2 | {
"Ge": 1,
"P": 1
} | {
"Ge": 1,
"P": 1
} | GeP | AB | Ge-P | 38.469753 | 4.472467 | 19.234877 | {
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"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
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[
-1.3471738991,
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... | -8.930135 | [
[
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[
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] | [
42.6124468,
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79.69550683,
27.07181911,
36.19587044,
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] | matpes-20240214_7590_41 | 0 | PBE | null | -3.131846 | [
1.8654343436,
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"md_temperature": 300,
"md_pressure": 1,
"md_step": 5,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | null | null |
{
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} | 2 | [
"Si"
] | 1 | {
"Si": 2
} | {
"Si": 1
} | Si | A | Si | 31.159755 | 2.993417 | 15.579877 | {
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"symbol": "P-1",
"number": 2,
"point_group": "-1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
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[
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[
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... | -9.703597 | [
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[
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] | [
33.36309021,
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-0.76361005,
13.68186397,
-22.54999599,
-13.28645445
] | matpes-20240214_92_65 | 0 | PBE | null | -4.025966 | [
0.7121791149,
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"md_temperature": 300,
"md_pressure": 1,
"md_step": 527,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | null | null |
{
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} | 2 | [
"O"
] | 1 | {
"O": 2
} | {
"O": 2
} | O2 | A | O | 27.254826 | 1.949572 | 13.627413 | {
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"symbol": "P-1",
"number": 2,
"point_group": "-1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
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[
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[
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... | -9.485353 | [
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[
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] | [
130.97671827,
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91.78975159,
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-14.38831808,
1.22110039
] | matpes-20240214_607540_1 | 0 | PBE | null | -3.195769 | [
1.0884687879,
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"md_step": 1,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | null | null |
{
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} | 2 | [
"Si"
] | 1 | {
"Si": 2
} | {
"Si": 1
} | Si | A | Si | 42.823719 | 2.178095 | 21.41186 | {
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"symbol": "P-1",
"number": 2,
"point_group": "-1",
"symprec": 0.1,
"angle_tolerance": 5,
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} | {
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[
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... | -8.621978 | [
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[
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] | [
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68.32074794,
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-6.31466842,
-6.00612046,
97.83146821
] | matpes-20240214_92_62 | 0 | PBE | null | -3.485157 | [
1.9646677665,
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"md_temperature": 300,
"md_pressure": 1,
"md_step": 51,
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} | null | null |
{
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} | 2 | [
"As",
"Ga"
] | 2 | {
"Ga": 1,
"As": 1
} | {
"Ga": 1,
"As": 1
} | GaAs | AB | As-Ga | 45.985645 | 5.223108 | 22.992822 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
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[
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[
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... | -7.026411 | [
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[
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] | [
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-24.6811193,
-37.89614641,
20.30950005,
3.86282231,
-19.74923419
] | matpes-20240214_603640_4 | 0 | PBE | null | -2.563252 | [
0.6047494127,
0.6047494127
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"materials_project_version": "v2022.10.28",
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"md_temperature": 300,
"md_pressure": 1,
"md_step": 944,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | null | null |
{
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"build_date": "2025-03-20 14:40:01.149701+00:00",
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} | 2 | [
"Mo",
"V"
] | 2 | {
"V": 1,
"Mo": 1
} | {
"V": 1,
"Mo": 1
} | VMo | AB | Mo-V | 29.079624 | 8.387401 | 14.539812 | {
"crystal_system": "Monoclinic",
"symbol": "Pm",
"number": 6,
"point_group": "m",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
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[
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[
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... | -18.920309 | [
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[
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] | [
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175.53830189,
64.39575418,
-3.1874084,
1.51588053,
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] | matpes-20240214_995205_27 | 0 | PBE | null | -5.352924 | [
1.1704276093,
1.1704276093
] | null | null | {
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"md_temperature": 300,
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"md_step": 620,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | null | null |
{
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} | 2 | [
"Si"
] | 1 | {
"Si": 2
} | {
"Si": 1
} | Si | A | Si | 42.835936 | 2.177474 | 21.417968 | {
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"symbol": "P-1",
"number": 2,
"point_group": "-1",
"symprec": 0.1,
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} | {
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[
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[
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... | -8.599312 | [
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[
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] | [
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89.34965853,
-0.69179346,
-11.8026688,
80.46597644
] | matpes-20240214_92_67 | 0 | PBE | null | -3.473824 | [
1.8281132035,
1.8281132035
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} | null | null |
{
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} | 2 | [
"Si"
] | 1 | {
"Si": 2
} | {
"Si": 1
} | Si | A | Si | 47.223244 | 1.975174 | 23.611622 | {
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"symbol": "P-1",
"number": 2,
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"symprec": 0.1,
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[
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} | PdO | AB | O-Pd | 28.134241 | 7.225437 | 14.06712 | {
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} | 2 | [
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"O": 1
} | PdO | AB | O-Pd | 39.963449 | 5.086703 | 19.981724 | {
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} | 2 | [
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} | {
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} | 2 | [
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} | 2 | [
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"O": 1
} | PdO | AB | O-Pd | 27.208837 | 7.471183 | 13.604419 | {
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} | 2 | [
"Ge",
"Sn"
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"Sn": 1,
"Ge": 1
} | {
"Sn": 1,
"Ge": 1
} | SnGe | AB | Ge-Sn | 238.9807 | 1.329581 | 119.49035 | {
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} | 2 | [
"Ge",
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"Sn": 1,
"Ge": 1
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"Ge": 1
} | SnGe | AB | Ge-Sn | 242.288282 | 1.31143 | 121.144141 | {
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} | 2 | [
"Ag",
"Hg"
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"Ag": 1,
"Hg": 1
} | {
"Ag": 1,
"Hg": 1
} | AgHg | AB | Ag-Hg | 41.408145 | 12.369714 | 20.704072 | {
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} | 2 | [
"Ag",
"Hg"
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"Ag": 1,
"Hg": 1
} | {
"Ag": 1,
"Hg": 1
} | AgHg | AB | Ag-Hg | 50.867792 | 10.069375 | 25.433896 | {
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} | 2 | [
"Si"
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"Si": 2
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"Si": 1
} | Si | A | Si | 37.630197 | 2.478705 | 18.815099 | {
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} | 2 | [
"O",
"Pd"
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"Pd": 1,
"O": 1
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"Pd": 1,
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} | 2 | [
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} | 2 | [
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} | 2 | [
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} | PdO | AB | O-Pd | 27.111002 | 7.498144 | 13.555501 | {
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} | PdO | AB | O-Pd | 29.676027 | 6.850048 | 14.838013 | {
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} | 2 | [
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} | PdO | AB | O-Pd | 26.79053 | 7.587838 | 13.395265 | {
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} | 2 | [
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81.3083359,
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} | {
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} | Ti | A | Ti | 34.899806 | 4.555041 | 17.449903 | {
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} | 2 | [
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"Pu": 1,
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} | PuP | AB | P-Pu | 43.87634 | 10.406626 | 21.93817 | {
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} | 2 | [
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} | 2 | [
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"Pu": 1,
"P": 1
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"Pu": 1,
"P": 1
} | PuP | AB | P-Pu | 36.703771 | 12.440266 | 18.351885 | {
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} | 2 | [
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"F": 1
} | {
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"F": 1
} | KF | AB | F-K | 37.405527 | 2.57908 | 18.702763 | {
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} | 2 | [
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"V"
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} | VN | AB | N-V | 17.721071 | 6.08592 | 8.860536 | {
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} | {
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} | N2 | A | N | 161.478686 | 0.288071 | 80.739343 | {
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} | 2 | [
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} | C | A | C | 55.890604 | 0.713688 | 27.945302 | {
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} | 2 | [
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"N": 2
} | {
"N": 2
} | N2 | A | N | 215.319457 | 0.216039 | 107.659728 | {
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} | 2 | [
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} | YCd | AB | Cd-Y | 53.652896 | 6.230689 | 26.826448 | {
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} | 2 | [
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"Cd": 1
} | YCd | AB | Cd-Y | 59.531149 | 5.615455 | 29.765575 | {
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} | 2 | [
"N"
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"N": 2
} | {
"N": 2
} | N2 | A | N | 131.982966 | 0.35245 | 65.991483 | {
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} | 2 | [
"N"
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"N": 2
} | {
"N": 2
} | N2 | A | N | 191.955378 | 0.242334 | 95.977689 | {
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} | 2 | [
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"Al": 1,
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} | {
"Al": 1,
"As": 1
} | AlAs | AB | Al-As | 46.59268 | 3.631775 | 23.29634 | {
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} | 2 | [
"Cd",
"Y"
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"Cd": 1
} | {
"Y": 1,
"Cd": 1
} | YCd | AB | Cd-Y | 54.034914 | 6.186639 | 27.017457 | {
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} | 2 | [
"Al",
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"Al": 1,
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"Al": 1,
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} | AlAs | AB | Al-As | 37.091083 | 4.562125 | 18.545542 | {
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} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
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0,
0
],
[
-0.6959851461,
2.8091847054,
0
],
[
1.0366739723,
0.18555462,
2.6430955312
... | -7.82181 | [
[
0.6385108,
0.40898682,
-0.31387888
],
[
-0.6385108,
-0.40898682,
0.31387888
]
] | [
59.05516884,
62.04708747,
77.96335915,
-13.64782677,
12.79718358,
16.33973143
] | matpes-20240214_988940_10 | 0 | PBE | null | -2.951859 | [
0.8206620571,
0.8206620571
] | null | null | {
"original_mp_id": "mp-988940",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 449,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | null | null |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:40:01.243359+00:00",
"license": null
} | 2 | [
"Cd",
"Y"
] | 2 | {
"Y": 1,
"Cd": 1
} | {
"Y": 1,
"Cd": 1
} | YCd | AB | Cd-Y | 61.520133 | 5.433904 | 30.760066 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
3.8026708192,
0,
0
],
[
2.0468765795,
3.8480342408,
0
],
[
-1.2184739815,
-1.8904926213,
4.204260371
... | -6.647166 | [
[
0.20982417,
-0.2239887,
0.3692307
],
[
-0.20982417,
0.2239887,
-0.3692307
]
] | [
33.48117124,
-44.93863211,
84.08101428,
69.26092134,
-63.06911475,
-35.64784238
] | matpes-20240214_915_11 | 0 | PBE | null | -2.188311 | [
0.4801337625,
0.4801337625
] | null | null | {
"original_mp_id": "mp-915",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 226,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | null | null |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:40:01.244033+00:00",
"license": null
} | 2 | [
"Cd",
"Y"
] | 2 | {
"Y": 1,
"Cd": 1
} | {
"Y": 1,
"Cd": 1
} | YCd | AB | Cd-Y | 55.464705 | 6.027157 | 27.732352 | {
"crystal_system": "Triclinic",
"symbol": "P-1",
"number": 2,
"point_group": "-1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
3.5380952696,
0,
0
],
[
-0.5951182101,
3.3295500487,
0
],
[
0.5222723174,
-0.8435662419,
4.7082729982
... | -7.507039 | [
[
0.01449934,
-0.02278475,
-0.07701317
],
[
-0.01449934,
0.02278475,
0.07701317
]
] | [
-11.33602921,
2.27644231,
-13.9685084,
40.78634162,
-6.59215124,
3.70522138
] | matpes-20240214_915_9 | 0 | PBE | null | -2.618248 | [
0.0816112985,
0.0816112985
] | null | null | {
"original_mp_id": "mp-915",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 18,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | null | null |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:40:01.244680+00:00",
"license": null
} | 2 | [
"B",
"Zr"
] | 2 | {
"Zr": 1,
"B": 1
} | {
"Zr": 1,
"B": 1
} | ZrB | AB | B-Zr | 26.387196 | 6.421035 | 13.193598 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
2.8237915455,
0,
0
],
[
-0.3093399544,
3.0809938327,
0
],
[
0.1075859641,
-0.2157647054,
3.032981633
... | -15.010645 | [
[
0.3513635,
-0.57195133,
-0.57750764
],
[
-0.3513635,
0.57195133,
0.57750764
]
] | [
79.80012202,
90.14508563,
134.63630557,
30.3369652,
22.76808193,
-31.81536468
] | matpes-20240214_451_51 | 0 | PBE | null | -6.241022 | [
0.885494047,
0.885494047
] | null | null | {
"original_mp_id": "mp-451",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 79,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | null | null |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:40:01.245276+00:00",
"license": null
} | 2 | [
"B",
"Zr"
] | 2 | {
"Zr": 1,
"B": 1
} | {
"Zr": 1,
"B": 1
} | ZrB | AB | B-Zr | 35.266399 | 4.804378 | 17.6332 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
3.3607030889,
0,
0
],
[
1.0430977066,
3.0872798661,
0
],
[
-1.6238867599,
1.8148325094,
3.3990298095
... | -14.566638 | [
[
0.3538985,
0.03864231,
-0.41554214
],
[
-0.3538985,
-0.03864231,
0.41554214
]
] | [
-33.99128537,
-91.12956295,
-156.81863378,
-106.01303455,
-131.60525185,
99.55574291
] | matpes-20240214_451_49 | 0 | PBE | null | -6.019019 | [
0.5471861169,
0.5471861169
] | null | null | {
"original_mp_id": "mp-451",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 7,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | null | null |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:40:01.245882+00:00",
"license": null
} | 2 | [
"Cd",
"Y"
] | 2 | {
"Y": 1,
"Cd": 1
} | {
"Y": 1,
"Cd": 1
} | YCd | AB | Cd-Y | 54.816604 | 6.098417 | 27.408302 | {
"crystal_system": "Monoclinic",
"symbol": "Cm",
"number": 8,
"point_group": "m",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
3.2999586683,
0,
0
],
[
0.2756008072,
3.336271285,
0
],
[
-0.0126975244,
-0.1230647501,
4.9790016744
... | -7.515161 | [
[
0.37471344,
-0.47678829,
-0.39740951
],
[
-0.37471344,
0.47678829,
0.39740951
]
] | [
0.51522383,
-0.28874712,
-41.4632413,
14.94349424,
-7.97161739,
-13.09588318
] | matpes-20240214_915_4 | 0 | PBE | null | -2.622309 | [
0.7250321057,
0.7250321057
] | null | null | {
"original_mp_id": "mp-915",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 119,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | null | null |
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