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{
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{
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{
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"created_at": "2022-09-04T14:39:37.946300Z",
"structure_string": "La3 Hg3 Pd3\n1.0\n3.946813 -6.836081 0.000000\n3.946813 6.836081 0.000000\n0.000000 0.000000 4.060529\nLa Hg Pd\n3 3 3\ndirect\n0.405329 0.405329 0.500000 La\n0.594671 0.000000 0.500000 La\n0.000000 0.594671 0.500000 La\n0.744429 0.744429 0.000000 Hg\n0.255571 0.000000 0.000000 Hg\n0.000000 0.255571 0.000000 Hg\n0.666667 0.333333 0.000000 Pd\n0.333333 0.666667 0.000000 Pd\n0.000000 0.000000 0.500000 Pd\n",
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"formula_full": "La3 Hg3 Pd3",
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{
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{
"id": "mp-850894",
"created_at": "2022-09-04T14:39:36.715683Z",
"structure_string": "Li2 V3 Cu1 O8\n1.0\n5.196350 -2.956581 0.000000\n5.196350 2.956581 0.000000\n3.514137 0.000000 4.836762\nLi V Cu O\n2 3 1 8\ndirect\n0.875811 0.875811 0.875811 Li\n0.124189 0.124189 0.124189 Li\n0.500000 0.500000 0.000000 V\n0.000000 0.500000 0.500000 V\n0.500000 0.000000 0.500000 V\n0.500000 0.500000 0.500000 Cu\n0.739411 0.739411 0.739411 O\n0.748845 0.287438 0.748845 O\n0.287438 0.748845 0.748845 O\n0.748845 0.748845 0.287438 O\n0.251155 0.251155 0.712562 O\n0.712562 0.251155 0.251155 O\n0.251155 0.712562 0.251155 O\n0.260589 0.260589 0.260589 O\n",
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{
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"structure_string": "Ca8 Pt2 N8\n1.0\n6.111893 -0.363748 -0.040334\n1.948481 5.675425 0.188304\n1.508927 2.704629 7.987966\nCa Pt N\n8 2 8\ndirect\n0.803965 0.567140 0.148705 Ca\n0.196035 0.432860 0.851295 Ca\n0.700009 0.172058 0.985578 Ca\n0.299991 0.827942 0.014422 Ca\n0.739594 0.455611 0.582045 Ca\n0.260406 0.544389 0.417955 Ca\n0.211698 0.970193 0.626934 Ca\n0.788302 0.029807 0.373066 Ca\n0.722503 0.840681 0.757974 Pt\n0.277497 0.159319 0.242026 Pt\n0.990642 0.675023 0.609630 N\n0.009358 0.324977 0.390370 N\n0.971486 0.860774 0.881483 N\n0.028514 0.139226 0.118517 N\n0.509764 0.623963 0.778708 N\n0.490236 0.376037 0.221292 N\n0.538318 0.867085 0.240545 N\n0.461682 0.132915 0.759455 N\n",
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{
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"structure_string": "Sc1 Ga1 Rh2\n1.0\n0.000000 3.127541 3.127541\n3.127541 0.000000 3.127541\n3.127541 3.127541 0.000000\nSc Ga Rh\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Sc\n0.500000 0.500000 0.500000 Ga\n0.250000 0.250000 0.250000 Rh\n0.750000 0.750000 0.750000 Rh\n",
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{
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{
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{
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{
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"energy": -115.16988947,
"energy_per_atom": -7.198118091875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -115.16988947,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0081998,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:31.042000Z",
"spacegroup": 62
},
{
"id": "mp-1022940",
"created_at": "2022-09-04T14:39:37.456458Z",
"structure_string": "Mg12 Mn2 Bi2\n1.0\n5.168242 0.000000 0.000000\n0.000000 6.349730 0.000000\n0.000000 0.000000 11.007956\nMg Mn Bi\n12 2 2\ndirect\n0.500000 0.248433 0.416315 Mg\n0.500000 0.751567 0.416315 Mg\n0.000000 0.764433 0.082455 Mg\n0.000000 0.235567 0.082455 Mg\n0.000000 0.000000 0.328974 Mg\n0.000000 0.500000 0.338812 Mg\n0.500000 0.748433 0.916315 Mg\n0.500000 0.251567 0.916315 Mg\n0.000000 0.264433 0.582455 Mg\n0.000000 0.735567 0.582455 Mg\n0.000000 0.500000 0.828974 Mg\n0.000000 0.000000 0.838812 Mg\n0.500000 0.000000 0.166871 Mn\n0.500000 0.500000 0.666871 Mn\n0.500000 0.500000 0.167801 Bi\n0.500000 0.000000 0.667801 Bi\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Mg",
"Mn",
"Bi"
],
"chemical_system": "Bi-Mg-Mn",
"density": 3.7669653235035785,
"density_atomic": 0.04429097062031219,
"volume": 361.24744560604125,
"volume_molar": 13.596768541437651,
"formula_full": "Mg12 Mn2 Bi2",
"formula_reduced": "Mg6MnBi",
"formula_anonymous": "ABC6",
"energy": -44.05837933,
"energy_per_atom": -2.753648708125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -44.05837933,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.5190526,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:34.480000Z",
"spacegroup": 38
}
]
}