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 -5,625.97 -0 | forces listlengths 1 243 | stress listlengths 6 6 | matpes_id stringlengths 4 27 | bandgap float64 0 19.5 | functional stringclasses 2
values | formation_energy_per_atom float64 -4.58 9.08 ⌀ | cohesive_energy_per_atom float64 -13.74 3.65 | 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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"build_date": "2025-03-20 14:41:05.273943+00:00",
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} | 11 | [
"O",
"S",
"Ti",
"Y"
] | 4 | {
"Y": 2,
"Ti": 2,
"S": 2,
"O": 5
} | {
"Y": 2,
"Ti": 2,
"S": 2,
"O": 5
} | Y2Ti2S2O5 | A2B2C2D5 | O-S-Ti-Y | 536.503953 | 1.292743 | 48.773087 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
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"charge": 0,
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[
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0
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[
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25.0838029807... | -90.689699 | [
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[
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[
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[
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0.19906... | [
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15.99120217,
3.92303085,
-4.64913114,
-0.21661138,
3.21243328
] | matpes-20240214_25305_1 | 1.3712 | PBE | null | -6.531735 | [
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1.5789540119,
1.2311568152,
0.5808690573,
0.4164883851,
0.61801268,
0.9782956535,
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7.117231,
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0,
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0,
0,
0,
-0.000001
] | {
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"md_temperature": 300,
"md_pressure": 1,
"md_step": 633,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
1.191218,
1.108198,
1.195499,
1.219454,
-0.443008,
-0.440721,
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-0.741744,
-0.877957,
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-0.725801
] | {
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1.803231,
1.696162,
1.911152,
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2.517569,
2.474754,
3.079274,
2.701073,
1.751048,
1.680093,
1.939677,
2.095... |
{
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"build_date": "2025-03-20 14:40:11.298079+00:00",
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} | 4 | [
"Pd",
"Re",
"Ta"
] | 3 | {
"Ta": 2,
"Re": 1,
"Pd": 1
} | {
"Ta": 2,
"Re": 1,
"Pd": 1
} | Ta2RePd | ABC2 | Pd-Re-Ta | 125.453922 | 8.663425 | 31.363481 | {
"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",
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[
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0
],
[
-0.975317379,
1.2791867018,
1.7217462925
... | -33.811013 | [
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],
[
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],
[
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],
[
-1.24196952,
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]
] | [
39.54897489,
24.63168149,
117.22005582,
186.61854709,
-70.1172638,
-128.1881617
] | matpes-20240214_1093866_2 | 0 | PBE | null | -5.142393 | [
0.9115936428,
1.4754984689,
1.388014556,
1.5559210089
] | [
10.569505,
10.685909,
13.304897,
10.439689
] | [
0.000091,
0.001776,
0.003067,
0.000431
] | {
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"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"
} | [
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0.198089
] | {
"partial_charges": [
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"bond_order_sums": [
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0.001657,
0.003033,
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],
"dipoles": [
[
0.152713,
0.002664,
0.098383
... |
{
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"build_date": "2025-03-20 14:40:24.323035+00:00",
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} | 4 | [
"As",
"B",
"P"
] | 3 | {
"B": 2,
"As": 1,
"P": 1
} | {
"B": 2,
"As": 1,
"P": 1
} | B2AsP | ABC2 | As-B-P | 58.287684 | 3.632801 | 14.571921 | {
"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": {
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[
3.0624776107,
0,
0
],
[
1.0347269999,
4.0528614843,
0
],
[
1.1837598469,
1.1001306661,
4.6961516965
... | -19.751424 | [
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],
[
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],
[
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],
[
0.9825951,
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]
] | [
6.48052413,
71.09736596,
135.94466918,
-55.87628831,
-48.18433531,
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] | matpes-20240214_1008528_16 | 0 | PBE | null | -3.89513 | [
0.7926674356,
1.2468449504,
0.4751911691,
1.8655255494
] | [
2.831474,
2.861341,
5.031868,
5.275318
] | [
0.000049,
0.00011,
0.000243,
0.000145
] | {
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"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 241,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
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0.246054,
0.168466
] | {
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0.065657,
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0.000127,
0.000206,
0.000147
],
"dipoles": [
[
-0.000077,
0.049813,
0.010421
... |
{
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"build_date": "2025-03-20 14:41:27.893326+00:00",
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} | 4 | [
"Ca",
"Pd",
"Sn"
] | 3 | {
"Ca": 1,
"Sn": 1,
"Pd": 2
} | {
"Ca": 1,
"Sn": 1,
"Pd": 2
} | CaSnPd2 | ABC2 | Ca-Pd-Sn | 91.531968 | 6.741938 | 22.882992 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
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"charge": 0,
"lattice": {
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[
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0
],
[
-2.4347207772,
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5.2037291008
... | -18.304034 | [
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[
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[
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] | [
13.33005802,
23.59418361,
23.8250212,
15.51878112,
1.54577825,
-22.7652733
] | matpes-20240214_1097429_15 | 0 | PBE | null | -3.662003 | [
0.2490887421,
0.623151888,
0.2678535515,
0.5783284134
] | [
8.648148,
13.837925,
10.705055,
10.808872
] | [
0.000166,
0.00017,
0.000144,
0.000147
] | {
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"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 338,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.019398,
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0.249548,
0.262321
] | {
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-0.273512,
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],
"bond_order_sums": [
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],
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0.000161,
0.000136,
0.000122
],
"dipoles": [
[
-0.017321,
-0.004118,
-0.010251... |
{
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"build_date": "2025-03-20 14:40:26.618996+00:00",
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} | 4 | [
"Fe",
"Sn",
"V"
] | 3 | {
"V": 1,
"Fe": 2,
"Sn": 1
} | {
"V": 1,
"Fe": 2,
"Sn": 1
} | VFe2Sn | ABC2 | Fe-Sn-V | 63.305152 | 7.379787 | 15.826288 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
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"charge": 0,
"lattice": {
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],
[
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0
],
[
2.0719765613,
-1.6027954835,
3.9778849409
... | -26.834572 | [
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],
[
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],
[
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]
] | [
24.4783999,
130.87749991,
102.37204393,
-42.10533575,
24.70993673,
65.61984109
] | matpes-20240214_636359_11 | 0 | PBE | null | -3.982735 | [
1.4441919818,
1.4082048456,
1.5162261642,
2.7983140727
] | [
10.235831,
14.235978,
14.490044,
14.038147
] | [
-1.428284,
1.861913,
1.190024,
-0.075667
] | {
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"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 249,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
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-0.012145,
-0.442571
] | {
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"bond_order_sums": [
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1.196947,
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],
"dipoles": [
[
0.011681,
-0.021078,
-0.00038... |
{
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"run_id": null,
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"build_date": "2025-03-20 14:42:06.298615+00:00",
"license": null
} | 16 | [
"Si",
"Ti"
] | 2 | {
"Ti": 10,
"Si": 6
} | {
"Ti": 5,
"Si": 3
} | Ti5Si3 | A3B5 | Si-Ti | 257.84767 | 4.167859 | 16.115479 | {
"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": {
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[
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0,
0
],
[
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7.6063970833,
0
],
[
-0.3857013251,
-3.707690019,
10.1365154707
... | -110.864022 | [
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-0.31201887
],
[
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[
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[
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-1.4... | [
16.51595854,
37.71879594,
98.85981855,
61.81152819,
0.79187674,
-69.26380867
] | matpes-20240214_2108_0 | 0 | PBE | null | -5.115988 | [
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1.4530130384,
0.8429873678,
1.0147178632,
2.7686400888,
1.481810767,
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1.6531591841,
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0.00023,
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0.001081,
0.000526,
0.000078,
-0.000011,
0.000165,
0.000034,
0,
0.000349,
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] | {
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"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 724,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
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0.536926,
0.268605,
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0.363944,
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-1.018373,
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-0.726954,
-0.781411,
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] | {
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0.602047,
0.903887,
0.711675,
0.189612,
0.816634,
0.632014,
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0.193729,
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],
"bond_order_sums": [
3.535032,
3.108525,
3.5905... |
{
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"build_date": "2025-03-20 14:41:33.432627+00:00",
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} | 10 | [
"Na",
"Pt",
"S"
] | 3 | {
"Na": 4,
"Pt": 2,
"S": 4
} | {
"Na": 2,
"Pt": 1,
"S": 2
} | Na2PtS2 | AB2C2 | Na-Pt-S | 198.850577 | 5.097152 | 19.885058 | {
"crystal_system": "Orthorhombic",
"symbol": "Cmc2_1",
"number": 36,
"point_group": "mm2",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
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0
],
[
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5.15641791,
0
],
[
0,
0,
10.82806315
]
],
"pbc": [
... | -42.647303 | [
[
0,
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-0.00722092
],
[
0,
0.02114795,
-0.00722092
],
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[
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[
0,
-0.00416756,
... | [
20.34409272,
17.92589245,
15.11263019,
0,
0,
0.00000172
] | mp-10246 | 1.1572 | PBE | -0.871016 | -3.716441 | [
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0.0223467554,
0.0455557373,
0.0455557373,
0.0226706763,
0.0226706763,
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] | [
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} | 6 | [
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} | 24 | [
"Cu",
"Rb",
"S",
"Ta"
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"Rb": 8,
"Ta": 4,
"Cu": 4,
"S": 8
} | {
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"Ta": 1,
"Cu": 1,
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} | Rb2TaCuS2 | ABC2D2 | Cu-Rb-S-Ta | 879.564081 | 3.621463 | 36.648503 | {
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} | 23 | [
"Fe",
"O",
"Y"
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"Fe": 16,
"O": 1
} | {
"Y": 6,
"Fe": 16,
"O": 1
} | Y6Fe16O | AB6C16 | Fe-O-Y | 438.091318 | 5.469367 | 19.047449 | {
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"symbol": "P1",
"number": 1,
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} | 11 | [
"Mg",
"O",
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} | {
"Mg": 1,
"Se": 1,
"O": 9
} | MgSeO9 | ABC9 | Mg-O-Se | 207.281073 | 1.980809 | 18.843734 | {
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... | -51.552575 | [
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1.984881,
1.833... |
{
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"build_date": "2025-03-20 14:41:10.567388+00:00",
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} | 4 | [
"B",
"Hf",
"Ta"
] | 3 | {
"Hf": 1,
"Ta": 1,
"B": 2
} | {
"Hf": 1,
"Ta": 1,
"B": 2
} | HfTaB2 | ABC2 | B-Hf-Ta | 52.177766 | 12.127097 | 13.044441 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
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} | {
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... | -33.720645 | [
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197.47432738,
-149.59679006,
16.27717599,
217.86291166
] | matpes-20240214_1224291_12 | 0 | PBE | null | -6.519862 | [
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} | [
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"dipoles": [
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... |
{
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"build_date": "2025-03-20 14:41:29.534083+00:00",
"license": null
} | 12 | [
"O",
"Sn"
] | 2 | {
"Sn": 4,
"O": 8
} | {
"Sn": 1,
"O": 2
} | SnO2 | AB2 | O-Sn | 163.108073 | 6.137228 | 13.592339 | {
"crystal_system": "Trigonal",
"symbol": "R3m",
"number": 160,
"point_group": "3m",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
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],
[
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]
],
"pbc": [... | -72.782427 | [
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],
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... | [
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] | mp-1044721 | 1.5815 | PBE | -1.485346 | -4.807385 | [
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} | [
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3.521544,
3.51917,
3.519169,
3.51917,
1.898062,
1.898062,
1.8980... |
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