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 | [
"B",
"Zr"
] | 2 | {
"Zr": 1,
"B": 1
} | {
"Zr": 1,
"B": 1
} | ZrB | AB | B-Zr | 28.274661 | 5.992401 | 14.13733 | {
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"symbol": "R3m",
"number": 160,
"point_group": "3m",
"symprec": 0.1,
"angle_tolerance": 5,
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} | {
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[
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[
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... | -15.884267 | [
[
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[
-0.0399234,
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] | [
0.7158232,
158.06143079,
83.32309899,
31.4902749,
32.98812398,
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] | matpes-20240214_451_46 | 0 | PBE | null | -6.677834 | [
0.403500818,
0.403500818
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"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 671,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | null | null |
{
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} | 2 | [
"B",
"Zr"
] | 2 | {
"Zr": 1,
"B": 1
} | {
"Zr": 1,
"B": 1
} | ZrB | AB | B-Zr | 28.553016 | 5.933983 | 14.276508 | {
"crystal_system": "Monoclinic",
"symbol": "Cm",
"number": 8,
"point_group": "m",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
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[
-0.6092242109,
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0
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[
-0.5947355163,
0.3390681875,
2.9694793744
... | -15.350855 | [
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0.04665427,
-0.21607121,
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[
-0.04665427,
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] | [
16.71469091,
15.56243849,
24.22348722,
95.77975151,
-51.04280456,
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] | matpes-20240214_451_44 | 0 | PBE | null | -6.411127 | [
0.2466494965,
0.2466494965
] | null | null | {
"original_mp_id": "mp-451",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 61,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | null | null |
{
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"build_date": "2025-03-20 14:40:01.249088+00:00",
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} | 2 | [
"Al",
"As"
] | 2 | {
"Al": 1,
"As": 1
} | {
"Al": 1,
"As": 1
} | AlAs | AB | Al-As | 42.817697 | 3.951967 | 21.408848 | {
"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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"lattice": {
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[
-1.155242394,
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[
-0.7535557348,
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3.1069245606
... | -8.21614 | [
[
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-0.15186693,
-0.20072097
],
[
0.58015185,
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0.20072097
]
] | [
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-37.95369273,
-79.36713575,
15.07430059,
-43.11930771,
-18.92631086
] | matpes-20240214_988939_4 | 0 | PBE | null | -3.149024 | [
0.6323991155,
0.6323991155
] | null | null | {
"original_mp_id": "mp-988939",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 584,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | null | null |
{
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"build_date": "2025-03-20 14:40:01.249641+00:00",
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} | 2 | [
"P",
"Sn"
] | 2 | {
"Sn": 1,
"P": 1
} | {
"Sn": 1,
"P": 1
} | SnP | AB | P-Sn | 52.931232 | 4.695824 | 26.465616 | {
"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,
"lattice": {
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[
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0
],
[
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1.3116561134,
3.3403547417
... | -8.361815 | [
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-0.49215858,
-0.01060084
],
[
-0.57328643,
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0.01060084
]
] | [
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0.55388619,
34.03192047,
28.2701142,
7.07362495,
-20.98090103
] | matpes-20240214_7526_45 | 0 | PBE | null | -2.897492 | [
0.7556386547,
0.7556386547
] | null | null | {
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"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 68,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | null | null |
{
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"build_date": "2025-03-20 14:40:01.250199+00:00",
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} | 2 | [
"P",
"Sn"
] | 2 | {
"Sn": 1,
"P": 1
} | {
"Sn": 1,
"P": 1
} | SnP | AB | P-Sn | 49.716885 | 4.999423 | 24.858442 | {
"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,
"lattice": {
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[
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0
],
[
-2.3560712566,
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... | -8.559696 | [
[
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0.46474689
],
[
-0.75069886,
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-0.46474689
]
] | [
67.69003659,
-0.71318186,
15.50453175,
-2.00606667,
-5.45308516,
-46.43211453
] | matpes-20240214_7526_46 | 0 | PBE | null | -2.996432 | [
1.0868014934,
1.0868014934
] | null | null | {
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"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 686,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | null | null |
{
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"build_date": "2025-03-20 14:40:01.250738+00:00",
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} | 2 | [
"P",
"Sn"
] | 2 | {
"Sn": 1,
"P": 1
} | {
"Sn": 1,
"P": 1
} | SnP | AB | P-Sn | 48.788715 | 5.094533 | 24.394357 | {
"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,
"lattice": {
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[
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[
-1.8531378496,
-2.6157055256,
2.8163558836
... | -8.920144 | [
[
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-0.33607273,
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],
[
-0.11416615,
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0.59593719
]
] | [
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-86.06566674,
47.55936708,
34.65582881,
-7.73302751,
-7.64109841
] | matpes-20240214_7526_43 | 0 | PBE | null | -3.176656 | [
0.6936280877,
0.6936280877
] | null | null | {
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"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 6,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | null | null |
{
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"build_date": "2025-03-20 14:40:01.251307+00:00",
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} | 2 | [
"B",
"Zr"
] | 2 | {
"Zr": 1,
"B": 1
} | {
"Zr": 1,
"B": 1
} | ZrB | AB | B-Zr | 32.838671 | 5.15956 | 16.419335 | {
"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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[
-0.958427816,
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0
],
[
-1.7369863146,
0.6046655207,
2.9547129579
... | -15.264293 | [
[
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-0.49050721,
-0.20144172
],
[
0.36667095,
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]
] | [
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-65.36314097,
-55.6412133,
41.31964555,
58.46968637,
-108.50381668
] | matpes-20240214_451_36 | 0 | PBE | null | -6.367846 | [
0.6446888204,
0.6446888204
] | null | null | {
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"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 482,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | null | null |
{
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"build_date": "2025-03-20 14:40:01.252018+00:00",
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} | 2 | [
"Cu",
"Zn"
] | 2 | {
"Zn": 1,
"Cu": 1
} | {
"Zn": 1,
"Cu": 1
} | ZnCu | AB | Cu-Zn | 36.618165 | 5.847776 | 18.309083 | {
"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,
"lattice": {
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],
[
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],
[
-0.2826183216,
2.4995650759,
2.3565829125
... | -3.810251 | [
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],
[
-0.6533826,
-0.08200152,
0.76903651
]
] | [
-54.30123612,
79.62060959,
8.05870431,
-94.17170198,
-45.58563842,
33.97286736
] | matpes-20240214_987_25 | 0 | PBE | null | -1.780906 | [
1.0124476406,
1.0124476406
] | null | null | {
"original_mp_id": "mp-987",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 947,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | null | null |
{
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"build_date": "2025-03-20 14:40:01.252626+00:00",
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} | 2 | [
"P",
"Sn"
] | 2 | {
"Sn": 1,
"P": 1
} | {
"Sn": 1,
"P": 1
} | SnP | AB | P-Sn | 44.400427 | 5.598048 | 22.200213 | {
"crystal_system": "Monoclinic",
"symbol": "Cm",
"number": 8,
"point_group": "m",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
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"@class": "Structure",
"charge": 0,
"lattice": {
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[
-0.127008601,
3.811355283,
0
],
[
-1.6952929446,
-2.2208626167,
3.0558569857
... | -9.043178 | [
[
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0.34382894,
0.43156632
],
[
-0.0604678,
-0.34382894,
-0.43156632
]
] | [
60.14046256,
55.03302598,
-58.19737513,
28.71050164,
-11.75701989,
22.88876642
] | matpes-20240214_7526_37 | 0 | PBE | null | -3.238173 | [
0.5550893472,
0.5550893472
] | null | null | {
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"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 5,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | null | null |
{
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"build_date": "2025-03-20 14:40:01.253191+00:00",
"license": null
} | 2 | [
"P",
"Sn"
] | 2 | {
"Sn": 1,
"P": 1
} | {
"Sn": 1,
"P": 1
} | SnP | AB | P-Sn | 45.89578 | 5.415656 | 22.94789 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
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"@class": "Structure",
"charge": 0,
"lattice": {
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[
3.8824884485,
0,
0
],
[
0.5022302937,
3.9206713491,
0
],
[
-1.7977544705,
1.7799467473,
3.0151029516
... | -9.105003 | [
[
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0.66720652,
-0.39379402
],
[
0.20988125,
-0.66720652,
0.39379402
]
] | [
47.60248704,
41.82323217,
37.95024655,
0.01630823,
-11.25860687,
-18.95544395
] | matpes-20240214_7526_35 | 0 | PBE | null | -3.269086 | [
0.8026757811,
0.8026757811
] | null | null | {
"original_mp_id": "mp-7526",
"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 |
{
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"build_date": "2025-03-20 14:40:01.253745+00:00",
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} | 2 | [
"P",
"Sn"
] | 2 | {
"Sn": 1,
"P": 1
} | {
"Sn": 1,
"P": 1
} | SnP | AB | P-Sn | 49.583273 | 5.012895 | 24.791636 | {
"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
],
[
-1.8012090685,
-2.1184193994,
3.2913708702
... | -8.961736 | [
[
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],
[
-0.02661911,
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]
] | [
1.93561439,
-0.07150095,
-81.94510165,
10.00855993,
-5.49133321,
-0.07926741
] | matpes-20240214_7526_34 | 0 | PBE | null | -3.197452 | [
0.7063310213,
0.7063310213
] | null | null | {
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"materials_project_version": "v2022.10.28",
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"md_temperature": 300,
"md_pressure": 1,
"md_step": 4,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | null | null |
{
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} | 2 | [
"P",
"Sn"
] | 2 | {
"Sn": 1,
"P": 1
} | {
"Sn": 1,
"P": 1
} | SnP | AB | P-Sn | 47.360025 | 5.248218 | 23.680013 | {
"crystal_system": "Triclinic",
"symbol": "P1",
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17.00087843
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} | {
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"Pd": 1
} | ScPd | AB | Pd-Sc | 37.351429 | 6.729746 | 18.675714 | {
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} | 2 | [
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"U": 2
} | {
"U": 1
} | U | A | U | 39.302145 | 20.113727 | 19.651072 | {
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} | 2 | [
"Co",
"N"
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"Co": 1,
"N": 1
} | {
"Co": 1,
"N": 1
} | CoN | AB | Co-N | 16.473429 | 7.352418 | 8.236715 | {
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207.07725843,
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} | 2 | [
"Ru",
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"Ru": 1
} | {
"Ti": 1,
"Ru": 1
} | TiRu | AB | Ru-Ti | 29.265931 | 8.450635 | 14.632966 | {
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} | 2 | [
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} | TiRu | AB | Ru-Ti | 33.781959 | 7.32094 | 16.890979 | {
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} | 2 | [
"Co",
"N"
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"Co": 1,
"N": 1
} | {
"Co": 1,
"N": 1
} | CoN | AB | Co-N | 18.373375 | 6.592123 | 9.186688 | {
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} | 2 | [
"C",
"Nb"
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"Nb": 1,
"C": 1
} | {
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"C": 1
} | NbC | AB | C-Nb | 26.017203 | 6.696297 | 13.008602 | {
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"symbol": "P1",
"number": 1,
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} | 2 | [
"Ce",
"Zn"
] | 2 | {
"Ce": 1,
"Zn": 1
} | {
"Ce": 1,
"Zn": 1
} | CeZn | AB | Ce-Zn | 49.366029 | 6.913302 | 24.683015 | {
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} | 2 | [
"Ce",
"Zn"
] | 2 | {
"Ce": 1,
"Zn": 1
} | {
"Ce": 1,
"Zn": 1
} | CeZn | AB | Ce-Zn | 48.467152 | 7.041517 | 24.233576 | {
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} | 2 | [
"Co",
"N"
] | 2 | {
"Co": 1,
"N": 1
} | {
"Co": 1,
"N": 1
} | CoN | AB | Co-N | 20.236803 | 5.985113 | 10.118402 | {
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93.10221725,
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} | 2 | [
"Ce",
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] | 2 | {
"Ce": 1,
"Zn": 1
} | {
"Ce": 1,
"Zn": 1
} | CeZn | AB | Ce-Zn | 43.605774 | 7.826539 | 21.802887 | {
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"Hg": 1
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} | 2 | [
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} | TiRu | AB | Ru-Ti | 31.582201 | 7.830857 | 15.791101 | {
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} | 2 | [
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} | {
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} | {
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} | TiRu | AB | Ru-Ti | 30.002557 | 8.243154 | 15.001279 | {
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} | {
"Ti": 1,
"Ru": 1
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} | 2 | [
"Hg",
"La"
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"La": 1,
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"La": 1,
"Hg": 1
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} | 2 | [
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} | 2 | [
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} | TiRu | AB | Ru-Ti | 30.128432 | 8.208715 | 15.064216 | {
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} | 2 | [
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} | 2 | [
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} | MgAu | AB | Au-Mg | 41.190379 | 8.920289 | 20.595189 | {
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} | 2 | [
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} | MgAu | AB | Au-Mg | 39.911351 | 9.206155 | 19.955675 | {
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} | 2 | [
"Hg",
"La"
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"La": 1,
"Hg": 1
} | {
"La": 1,
"Hg": 1
} | LaHg | AB | Hg-La | 73.885864 | 7.629951 | 36.942932 | {
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} | 2 | [
"Au",
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"Mg": 1,
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} | {
"Mg": 1,
"Au": 1
} | MgAu | AB | Au-Mg | 43.824271 | 8.384169 | 21.912136 | {
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} | 2 | [
"Ce",
"Zn"
] | 2 | {
"Ce": 1,
"Zn": 1
} | {
"Ce": 1,
"Zn": 1
} | CeZn | AB | Ce-Zn | 48.650781 | 7.01494 | 24.325391 | {
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... | -6.244397 | [
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} | 2 | [
"Au",
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} | {
"Mg": 1,
"Au": 1
} | MgAu | AB | Au-Mg | 36.356005 | 10.106448 | 18.178002 | {
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} | 2 | [
"Ru",
"Ti"
] | 2 | {
"Ti": 1,
"Ru": 1
} | {
"Ti": 1,
"Ru": 1
} | TiRu | AB | Ru-Ti | 30.911126 | 8.000864 | 15.455563 | {
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"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": [
[
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0,
0
],
[
0.4533922915,
2.8265278107,
0
],
[
-0.2975105069,
-0.56745338,
3.7566707612
... | -17.629828 | [
[
-0.34017365,
-0.08740014,
0.21052939
],
[
0.34017365,
0.08740014,
-0.21052939
]
] | [
13.19537759,
24.70407286,
-137.52470014,
53.45649878,
23.01691384,
-2.03160527
] | matpes-20240214_592_14 | 0 | PBE | null | -6.767831 | [
0.4094868993,
0.4094868993
] | null | null | {
"original_mp_id": "mp-592",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 166,
"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 14:40:01.301659+00:00",
"license": null
} | 2 | [
"Au",
"Mg"
] | 2 | {
"Mg": 1,
"Au": 1
} | {
"Mg": 1,
"Au": 1
} | MgAu | AB | Au-Mg | 41.935076 | 8.76188 | 20.967538 | {
"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": [
[
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0,
0
],
[
1.4017081881,
2.4356014589,
0
],
[
-0.2412326623,
1.3623934747,
3.7208185572
... | -5.336563 | [
[
0.01375225,
0.16454049,
-0.08178077
],
[
-0.01375225,
-0.16454049,
0.08178077
]
] | [
-31.82467076,
33.67575191,
-27.61883876,
-43.10515379,
-0.34441076,
18.32511917
] | matpes-20240214_437_10 | 0 | PBE | null | -2.570912 | [
0.1842574057,
0.1842574057
] | null | null | {
"original_mp_id": "mp-437",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 189,
"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 14:40:01.302208+00:00",
"license": null
} | 2 | [
"Ru",
"Ti"
] | 2 | {
"Ti": 1,
"Ru": 1
} | {
"Ti": 1,
"Ru": 1
} | TiRu | AB | Ru-Ti | 30.872506 | 8.010873 | 15.436253 | {
"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": [
[
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0,
0
],
[
-0.4738800324,
2.590748862,
0
],
[
-0.064713873,
-0.3057315032,
4.1037277005
... | -17.433326 | [
[
-0.38585454,
0.15032813,
0.24718759
],
[
0.38585454,
-0.15032813,
-0.24718759
]
] | [
-32.401649,
17.79821624,
-117.86552537,
22.51749839,
-1.98006493,
-60.95299263
] | matpes-20240214_592_12 | 0 | PBE | null | -6.66958 | [
0.4822696107,
0.4822696107
] | null | null | {
"original_mp_id": "mp-592",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 146,
"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 14:40:01.302765+00:00",
"license": null
} | 2 | [
"Au",
"Mg"
] | 2 | {
"Mg": 1,
"Au": 1
} | {
"Mg": 1,
"Au": 1
} | MgAu | AB | Au-Mg | 42.901762 | 8.564452 | 21.450881 | {
"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": [
[
4.3097790688,
0,
0
],
[
-0.7768590916,
2.8102728716,
0
],
[
-0.2131486449,
-0.5286105034,
3.5421881708
... | -5.249822 | [
[
-0.19362535,
-0.09914061,
-0.44002504
],
[
0.19362535,
0.09914061,
0.44002504
]
] | [
-41.47324995,
1.49573008,
-43.12245632,
8.90998408,
20.28453757,
0.56502422
] | matpes-20240214_437_8 | 0 | PBE | null | -2.527542 | [
0.4908580982,
0.4908580982
] | null | null | {
"original_mp_id": "mp-437",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 180,
"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 14:40:01.303308+00:00",
"license": null
} | 2 | [
"Ru",
"Ti"
] | 2 | {
"Ti": 1,
"Ru": 1
} | {
"Ti": 1,
"Ru": 1
} | TiRu | AB | Ru-Ti | 29.790099 | 8.301943 | 14.895049 | {
"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": [
[
3.032190381,
0,
0
],
[
0.9071630588,
2.5578735749,
0
],
[
0.21164739,
0.7587918959,
3.8409300764
... | -17.146506 | [
[
-0.14761495,
-0.01585367,
-0.36630932
],
[
0.14761495,
0.01585367,
0.36630932
]
] | [
75.37975006,
39.63334614,
139.74493422,
31.14916041,
-34.78448145,
104.66803369
] | matpes-20240214_592_10 | 0 | PBE | null | -6.52617 | [
0.3952518567,
0.3952518567
] | null | null | {
"original_mp_id": "mp-592",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 14,
"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 14:40:01.304390+00:00",
"license": null
} | 2 | [
"Be",
"Co"
] | 2 | {
"Be": 1,
"Co": 1
} | {
"Be": 1,
"Co": 1
} | BeCo | AB | Be-Co | 17.613685 | 6.405585 | 8.806842 | {
"crystal_system": "Trigonal",
"symbol": "R3m",
"number": 160,
"point_group": "3m",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
2.6011092565,
0,
0
],
[
-0.038821603,
2.6065047866,
0
],
[
-0.0575954992,
0.0340103092,
2.5979637827
... | -11.372581 | [
[
0.30960381,
-0.31237556,
-0.35945168
],
[
-0.30960381,
0.31237556,
0.35945168
]
] | [
-27.99994777,
-30.44807038,
-26.11133892,
-13.78095681,
26.7793034,
17.4528186
] | matpes-20240214_2773_13 | 0 | PBE | null | -4.831906 | [
0.5680127815,
0.5680127815
] | null | null | {
"original_mp_id": "mp-2773",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 2,
"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 14:40:01.304938+00:00",
"license": null
} | 2 | [
"Ru",
"Ti"
] | 2 | {
"Ti": 1,
"Ru": 1
} | {
"Ti": 1,
"Ru": 1
} | TiRu | AB | Ru-Ti | 30.148607 | 8.203222 | 15.074303 | {
"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": [
[
2.8776688037,
0,
0
],
[
0.6071821431,
2.4339406191,
0
],
[
0.3390522595,
-0.078558844,
4.3044380279
... | -17.205495 | [
[
0.2775594,
0.7350202,
-0.14178938
],
[
-0.2775594,
-0.7350202,
0.14178938
]
] | [
-7.96454643,
115.65496938,
-58.69781758,
17.46437733,
-52.67185921,
59.56218821
] | matpes-20240214_592_8 | 0 | PBE | null | -6.555665 | [
0.7983721834,
0.7983721834
] | null | null | {
"original_mp_id": "mp-592",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 130,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | null | null |
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