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{
"id": "mp-1178476",
"created_at": "2022-09-04T14:48:29.100159Z",
"structure_string": "Cu6 O8\n1.0\n-3.049361 3.522466 3.703163\n3.049361 -3.522466 3.703163\n3.049361 3.522466 -3.703163\nCu O\n6 8\ndirect\n0.000000 0.000000 0.500000 Cu\n0.000000 0.500000 0.500000 Cu\n0.000000 0.500000 0.000000 Cu\n0.500000 0.500000 0.500000 Cu\n0.000000 0.000000 0.000000 Cu\n0.500000 0.000000 0.000000 Cu\n0.812888 0.750000 0.562888 O\n0.653475 0.244507 0.408968 O\n0.812888 0.250000 0.062888 O\n0.835539 0.744507 0.091032 O\n0.164461 0.255493 0.908968 O\n0.187112 0.750000 0.937112 O\n0.346525 0.755493 0.591032 O\n0.187112 0.250000 0.437112 O\n",
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"spacegroup": 72
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{
"id": "mp-1104770",
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"structure_string": "Ho3 Ga8 Rh3\n1.0\n-2.098125 4.952054 6.124262\n2.098125 -4.952054 6.124262\n2.098125 4.952054 -6.124262\nHo Ga Rh\n3 8 3\ndirect\n0.500000 0.500000 0.000000 Ho\n0.172262 0.172262 0.000000 Ho\n0.827738 0.827738 0.000000 Ho\n0.661102 0.375040 0.286062 Ga\n0.338898 0.624960 0.713938 Ga\n0.088978 0.375040 0.713938 Ga\n0.911022 0.624960 0.286062 Ga\n0.536546 0.164910 0.371636 Ga\n0.463454 0.835090 0.628364 Ga\n0.793274 0.164910 0.628364 Ga\n0.206726 0.835090 0.371636 Ga\n0.000000 0.500000 0.500000 Rh\n0.214690 0.000000 0.214690 Rh\n0.785310 0.000000 0.785310 Rh\n",
"nsites": 14,
"nelements": 3,
"elements": [
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"Ga",
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],
"chemical_system": "Ga-Ho-Rh",
"density": 8.881160810787273,
"density_atomic": 0.05500441525324434,
"volume": 254.52502195583713,
"volume_molar": 10.94846792257244,
"formula_full": "Ho3 Ga8 Rh3",
"formula_reduced": "Ho3Ga8Rh3",
"formula_anonymous": "A3B3C8",
"energy": -69.89257768,
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"updated_at": "2021-11-28T01:39:49.751000Z",
"spacegroup": 71
},
{
"id": "mp-1247448",
"created_at": "2022-09-04T14:48:29.086242Z",
"structure_string": "Mn2 Cu1 N2\n1.0\n3.124207 -0.052709 -0.806620\n-1.607751 2.784708 0.000000\n-1.561550 -0.901561 6.900376\nMn Cu N\n2 1 2\ndirect\n0.853663 0.426831 0.140391 Mn\n0.146337 0.573169 0.859609 Mn\n0.000000 0.000000 0.500000 Cu\n0.418399 0.209199 0.812262 N\n0.581601 0.790801 0.187738 N\n",
"nsites": 5,
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"elements": [
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"Cu",
"N"
],
"chemical_system": "Cu-Mn-N",
"density": 6.107001857061057,
"density_atomic": 0.09128784807858961,
"volume": 54.77180265762761,
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"formula_full": "Mn2 Cu1 N2",
"formula_reduced": "Mn2CuN2",
"formula_anonymous": "AB2C2",
"energy": -40.18223342,
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"updated_at": "2021-11-28T01:39:25.237000Z",
"spacegroup": 166
},
{
"id": "mp-1276017",
"created_at": "2022-09-04T14:48:31.270684Z",
"structure_string": "Sr4 Y4 Co4 O16\n1.0\n-3.754474 3.761174 0.003377\n-1.879605 1.883055 6.245512\n7.707212 7.714998 0.003233\nSr Y Co O\n4 4 4 16\ndirect\n0.856018 0.291797 0.254897 Sr\n0.360839 0.291372 0.495825 Sr\n0.851746 0.294061 0.750404 Sr\n0.346095 0.294083 0.999217 Sr\n0.657672 0.718618 0.512728 Y\n0.154118 0.717717 0.737151 Y\n0.620256 0.716131 0.011887 Y\n0.124976 0.716593 0.238645 Y\n0.993966 0.000983 0.000917 Co\n0.502625 0.996839 0.251582 Co\n0.006773 0.995526 0.498433 Co\n0.496097 0.004028 0.750492 Co\n0.710672 0.663666 0.212020 O\n0.144381 0.663875 0.536200 O\n0.628247 0.672906 0.720003 O\n0.194203 0.672925 0.030440 O\n0.818236 0.370275 0.483867 O\n0.319060 0.358589 0.765443 O\n0.814759 0.361651 0.983376 O\n0.320594 0.368683 0.266715 O\n0.289816 0.925179 0.376262 O\n0.756787 0.009579 0.624342 O\n0.248654 0.968189 0.876590 O\n0.742759 0.015520 0.121948 O\n0.774742 0.953698 0.373427 O\n0.247849 0.013704 0.623442 O\n0.764735 0.935583 0.873096 O\n0.253320 0.008230 0.130649 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Sr",
"Y",
"Co",
"O"
],
"chemical_system": "Co-O-Sr-Y",
"density": 5.496797337206151,
"density_atomic": 0.07737928511722189,
"volume": 361.85395041557695,
"volume_molar": 7.782626514159518,
"formula_full": "Sr4 Y4 Co4 O16",
"formula_reduced": "SrYCoO4",
"formula_anonymous": "ABCD4",
"energy": -216.57522153,
"energy_per_atom": -7.734829340357143,
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"updated_at": "2021-11-28T01:39:56.423000Z",
"spacegroup": 1
},
{
"id": "mp-1147758",
"created_at": "2022-09-04T14:48:29.048938Z",
"structure_string": "Cu1 Cl2\n1.0\n4.520648 0.000000 0.000000\n0.000000 4.520648 0.000000\n0.000000 0.000000 4.317712\nCu Cl\n1 2\ndirect\n0.000000 0.000000 0.000000 Cu\n0.500000 0.000000 0.000000 Cl\n0.000000 0.500000 0.000000 Cl\n",
"nsites": 3,
"nelements": 2,
"elements": [
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"Cl"
],
"chemical_system": "Cl-Cu",
"density": 2.530237625537596,
"density_atomic": 0.03399900442351467,
"volume": 88.2378778693036,
"volume_molar": 17.71269736308784,
"formula_full": "Cu1 Cl2",
"formula_reduced": "CuCl2",
"formula_anonymous": "AB2",
"energy": -9.95532838,
"energy_per_atom": -3.318442793333333,
"energy_above_hull": null,
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"energy_uncorrected": -8.72732838,
"band_gap": 0.0,
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"total_magnetization": 0.0005106,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:41.561000Z",
"spacegroup": 123
},
{
"id": "mp-1236794",
"created_at": "2022-09-04T14:48:29.049022Z",
"structure_string": "Li1 Er4 Be4 Si2 O14\n1.0\n0.000000 0.000000 4.765054\n7.401518 0.000000 0.000000\n0.000000 7.401518 0.000000\nLi Er Be Si O\n1 4 4 2 14\ndirect\n0.500000 0.000000 0.000000 Li\n0.511707 0.166260 0.642792 Er\n0.511707 0.833740 0.357208 Er\n0.488292 0.642792 0.833740 Er\n0.488292 0.357208 0.166260 Er\n0.961581 0.635995 0.135409 Be\n0.961581 0.364005 0.864591 Be\n0.038419 0.135409 0.364005 Be\n0.038419 0.864591 0.635995 Be\n0.000000 0.000000 0.000000 Si\n0.000000 0.500000 0.500000 Si\n0.181361 0.000000 0.500000 O\n0.818639 0.500000 0.000000 O\n0.294651 0.643543 0.139672 O\n0.294651 0.356457 0.860328 O\n0.705349 0.139672 0.356457 O\n0.705349 0.860328 0.643543 O\n0.209727 0.081223 0.158115 O\n0.209727 0.918777 0.841885 O\n0.790273 0.158115 0.918777 O\n0.798504 0.420756 0.663238 O\n0.790273 0.841885 0.081223 O\n0.798504 0.579244 0.336762 O\n0.201496 0.336762 0.420756 O\n0.201496 0.663238 0.579244 O\n",
"nsites": 25,
"nelements": 5,
"elements": [
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"Er",
"Be",
"Si",
"O"
],
"chemical_system": "Be-Er-Li-O-Si",
"density": 6.3115174204325895,
"density_atomic": 0.09577024153466004,
"volume": 261.0414216294139,
"volume_molar": 6.288112740971356,
"formula_full": "Li1 Er4 Be4 Si2 O14",
"formula_reduced": "LiEr4Be4(SiO7)2",
"formula_anonymous": "AB2C4D4E14",
"energy": -198.73595287,
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"updated_at": "2021-11-28T01:39:17.769000Z",
"spacegroup": 81
},
{
"id": "mp-1221064",
"created_at": "2022-09-04T14:48:29.072352Z",
"structure_string": "Na2 Eu2 Ti4 O12\n1.0\n5.437820 0.000000 0.000000\n0.000000 5.505221 0.000000\n0.000000 0.000000 7.745910\nNa Eu Ti O\n2 2 4 12\ndirect\n0.495642 0.777096 0.500000 Na\n0.995642 0.222904 0.000000 Na\n0.005504 0.290010 0.500000 Eu\n0.505504 0.709990 0.000000 Eu\n0.503674 0.243380 0.751217 Ti\n0.003674 0.756620 0.251217 Ti\n0.503674 0.243380 0.248783 Ti\n0.003674 0.756620 0.748783 Ti\n0.571658 0.235099 0.500000 O\n0.941732 0.734161 0.500000 O\n0.441732 0.265839 0.000000 O\n0.071658 0.764901 0.000000 O\n0.282068 0.533523 0.720385 O\n0.206990 0.042083 0.287554 O\n0.706990 0.957917 0.212446 O\n0.782068 0.466477 0.779615 O\n0.706990 0.957917 0.787554 O\n0.782068 0.466477 0.220385 O\n0.282068 0.533523 0.279615 O\n0.206990 0.042083 0.712446 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
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"Ti",
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],
"chemical_system": "Eu-Na-O-Ti",
"density": 5.251691685097071,
"density_atomic": 0.08624977355527894,
"volume": 231.8846667716949,
"volume_molar": 6.982210516924208,
"formula_full": "Na2 Eu2 Ti4 O12",
"formula_reduced": "NaEuTi2O6",
"formula_anonymous": "ABC2D6",
"energy": -178.73325903,
"energy_per_atom": -8.9366629515,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:39:42.327000Z",
"spacegroup": 31
},
{
"id": "mp-1047307",
"created_at": "2022-09-04T14:48:31.547465Z",
"structure_string": "Zn2 Sn4 O8\n1.0\n3.318315 5.676420 0.000000\n-3.318315 5.676420 0.000000\n0.000000 3.635754 5.442302\nZn Sn O\n2 4 8\ndirect\n0.892790 0.892790 0.339021 Zn\n0.107210 0.107210 0.660979 Zn\n0.500000 0.500000 0.500000 Sn\n0.000000 0.500000 0.000000 Sn\n0.500000 0.000000 0.000000 Sn\n0.500000 0.500000 0.000000 Sn\n0.732939 0.214389 0.791782 O\n0.214389 0.732939 0.791782 O\n0.238808 0.238808 0.787090 O\n0.748271 0.748271 0.776151 O\n0.761192 0.761192 0.212910 O\n0.785611 0.267061 0.208218 O\n0.251729 0.251729 0.223849 O\n0.267061 0.785611 0.208218 O\n",
"nsites": 14,
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],
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"density": 5.942034219700022,
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"volume": 205.02402963233112,
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"formula_full": "Zn2 Sn4 O8",
"formula_reduced": "Zn(SnO2)2",
"formula_anonymous": "AB2C4",
"energy": -80.62726296999999,
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"updated_at": "2021-11-28T01:39:54.884000Z",
"spacegroup": 12
},
{
"id": "mp-756013",
"created_at": "2022-09-04T14:48:29.070505Z",
"structure_string": "Pr2 Si2 O8\n1.0\n-3.643972 3.643972 3.229248\n3.643972 -3.643972 3.229248\n3.643972 3.643972 -3.229248\nPr Si O\n2 2 8\ndirect\n0.250000 0.750000 0.500000 Pr\n0.000000 0.000000 0.000000 Pr\n0.500000 0.500000 0.000000 Si\n0.750000 0.250000 0.500000 Si\n0.485474 0.660495 0.824980 O\n0.339505 0.164485 0.824980 O\n0.339505 0.514526 0.175020 O\n0.835515 0.660495 0.175020 O\n0.414485 0.089505 0.324980 O\n0.910495 0.585515 0.675020 O\n0.910495 0.235474 0.324980 O\n0.764526 0.089505 0.675020 O\n",
"nsites": 12,
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"elements": [
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],
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"density": 4.511347897173616,
"density_atomic": 0.06996322059179995,
"volume": 171.51869079918345,
"volume_molar": 8.607580824696663,
"formula_full": "Pr2 Si2 O8",
"formula_reduced": "PrSiO4",
"formula_anonymous": "ABC4",
"energy": -98.39035212,
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"updated_at": "2021-11-28T01:39:57.926000Z",
"spacegroup": 141
},
{
"id": "mp-1190950",
"created_at": "2022-09-04T14:48:31.360562Z",
"structure_string": "Sc2 Mn12 P7\n1.0\n4.663217 -8.076929 0.000000\n4.663217 8.076929 0.000000\n0.000000 0.000000 3.429157\nSc Mn P\n2 12 7\ndirect\n0.000000 0.000000 0.000000 Sc\n0.666667 0.333333 0.500000 Sc\n0.387481 0.288919 0.000000 Mn\n0.901438 0.612519 0.000000 Mn\n0.711081 0.098562 0.000000 Mn\n0.609653 0.784102 0.000000 Mn\n0.174450 0.390347 0.000000 Mn\n0.215898 0.825550 0.000000 Mn\n0.767918 0.716765 0.500000 Mn\n0.948847 0.232082 0.500000 Mn\n0.283235 0.051153 0.500000 Mn\n0.434804 0.535393 0.500000 Mn\n0.100589 0.565196 0.500000 Mn\n0.464607 0.899411 0.500000 Mn\n0.623603 0.539607 0.000000 P\n0.916004 0.376397 0.000000 P\n0.460393 0.083996 0.000000 P\n0.752065 0.957892 0.500000 P\n0.205827 0.247935 0.500000 P\n0.042108 0.794173 0.500000 P\n0.333333 0.666667 0.000000 P\n",
"nsites": 21,
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"elements": [
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"density": 6.209692413009185,
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"volume": 258.31477987642967,
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"formula_full": "Sc2 Mn12 P7",
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"energy": -175.62722575,
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"spacegroup": 174
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{
"id": "mp-1225136",
"created_at": "2022-09-04T14:48:29.060224Z",
"structure_string": "Fe2 Te1 Se1\n1.0\n3.755398 0.000000 0.000000\n0.000000 3.755398 0.000000\n0.000000 0.000000 5.937717\nFe Te Se\n2 1 1\ndirect\n0.500000 0.000000 0.012283 Fe\n0.000000 0.500000 0.012283 Fe\n0.500000 0.500000 0.738518 Te\n0.000000 0.000000 0.236916 Se\n",
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{
"id": "mp-1222039",
"created_at": "2022-09-04T14:48:31.385944Z",
"structure_string": "Mn12 Zn4 C1 N3\n1.0\n3.861173 0.000000 0.000000\n0.000000 3.861173 0.000000\n0.000000 0.000000 15.193347\nMn Zn C N\n12 4 1 3\ndirect\n0.000000 0.000000 0.126660 Mn\n0.000000 0.000000 0.375542 Mn\n0.000000 0.000000 0.624458 Mn\n0.000000 0.000000 0.873340 Mn\n0.000000 0.500000 0.000000 Mn\n0.000000 0.500000 0.251463 Mn\n0.000000 0.500000 0.500000 Mn\n0.000000 0.500000 0.748537 Mn\n0.500000 0.000000 0.000000 Mn\n0.500000 0.000000 0.251463 Mn\n0.500000 0.000000 0.500000 Mn\n0.500000 0.000000 0.748537 Mn\n0.500000 0.500000 0.124594 Zn\n0.500000 0.500000 0.375289 Zn\n0.500000 0.500000 0.624711 Zn\n0.500000 0.500000 0.875406 Zn\n0.000000 0.000000 0.000000 C\n0.000000 0.000000 0.251868 N\n0.000000 0.000000 0.500000 N\n0.000000 0.000000 0.748132 N\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Mn",
"Zn",
"C",
"N"
],
"chemical_system": "C-Mn-N-Zn",
"density": 7.147062617164688,
"density_atomic": 0.08829538764755322,
"volume": 226.51239813152603,
"volume_molar": 6.820447727166054,
"formula_full": "Mn12 Zn4 C1 N3",
"formula_reduced": "Mn12Zn4CN3",
"formula_anonymous": "AB3C4D12",
"energy": -153.28154024,
"energy_per_atom": -7.664077012,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -152.19854024,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 24.9674786,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:59.687000Z",
"spacegroup": 123
}
]
}