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{
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{
"id": "mp-557481",
"created_at": "2022-09-04T14:40:17.217414Z",
"structure_string": "Sr8 Rh2 O12\n1.0\n4.890857 -4.913182 0.000000\n4.890857 4.913182 0.000000\n-0.044751 0.000000 6.932376\nSr Rh O\n8 2 12\ndirect\n0.882985 0.617015 0.250000 Sr\n0.117015 0.382985 0.750000 Sr\n0.250000 0.882985 0.617015 Sr\n0.617015 0.250000 0.882985 Sr\n0.750000 0.750000 0.750000 Sr\n0.382985 0.750000 0.117015 Sr\n0.250000 0.250000 0.250000 Sr\n0.750000 0.117015 0.382985 Sr\n0.000000 0.000000 0.000000 Rh\n0.500000 0.500000 0.500000 Rh\n0.442571 0.571305 0.785398 O\n0.571305 0.785398 0.442571 O\n0.942571 0.285398 0.071305 O\n0.557429 0.428695 0.214602 O\n0.214602 0.557429 0.428695 O\n0.057429 0.714602 0.928695 O\n0.785398 0.442571 0.571305 O\n0.714602 0.928695 0.057429 O\n0.071305 0.942571 0.285398 O\n0.928695 0.057429 0.714602 O\n0.428695 0.214602 0.557429 O\n0.285398 0.071305 0.942571 O\n",
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],
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"density": 5.476379263455151,
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"volume": 333.1654231914414,
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{
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"structure_string": "Gd8 C12\n1.0\n-4.175998 4.175998 4.175998\n4.175998 -4.175998 4.175998\n4.175998 4.175998 -4.175998\nGd C\n8 12\ndirect\n0.602913 0.500000 0.000000 Gd\n0.500000 0.000000 0.602913 Gd\n0.000000 0.602913 0.500000 Gd\n0.897087 0.897087 0.897087 Gd\n0.500000 0.000000 0.102913 Gd\n0.102913 0.500000 0.000000 Gd\n0.000000 0.102913 0.500000 Gd\n0.397087 0.397087 0.397087 Gd\n0.794751 0.250000 0.044751 C\n0.705249 0.750000 0.455249 C\n0.544751 0.750000 0.294751 C\n0.955249 0.250000 0.205249 C\n0.250000 0.044751 0.794751 C\n0.750000 0.455249 0.705249 C\n0.750000 0.294751 0.544751 C\n0.250000 0.205249 0.955249 C\n0.044751 0.794751 0.250000 C\n0.455249 0.705249 0.750000 C\n0.294751 0.544751 0.750000 C\n0.205249 0.955249 0.250000 C\n",
"nsites": 20,
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"elements": [
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],
"chemical_system": "C-Gd",
"density": 7.992746631496947,
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"volume": 291.3002365687764,
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"formula_full": "Gd8 C12",
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"formula_anonymous": "A2B3",
"energy": -227.94420282,
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"updated_at": "2021-11-28T01:34:54.733000Z",
"spacegroup": 220
},
{
"id": "mp-1028365",
"created_at": "2022-09-04T14:40:19.589309Z",
"structure_string": "Mg14 Ti1 Ni1\n1.0\n6.263303 -0.000000 -0.000000\n-3.131651 5.424179 0.000000\n0.000000 -0.000000 9.975717\nMg Ti Ni\n14 1 1\ndirect\n0.163803 0.831901 0.125000 Mg\n0.173632 0.836815 0.625000 Mg\n0.668099 0.336197 0.125000 Mg\n0.663185 0.326368 0.625000 Mg\n0.668099 0.831901 0.125000 Mg\n0.663185 0.836815 0.625000 Mg\n0.324890 0.175110 0.367617 Mg\n0.324890 0.175110 0.882383 Mg\n0.324890 0.649782 0.367617 Mg\n0.324890 0.649782 0.882383 Mg\n0.850218 0.175110 0.367617 Mg\n0.850218 0.175110 0.882383 Mg\n0.833333 0.666667 0.379829 Mg\n0.833333 0.666667 0.870171 Mg\n0.166667 0.333333 0.625000 Ti\n0.166667 0.333333 0.125000 Ni\n",
"nsites": 16,
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"elements": [
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],
"chemical_system": "Mg-Ni-Ti",
"density": 2.189325093033466,
"density_atomic": 0.047210481235668414,
"volume": 338.90779295661355,
"volume_molar": 12.755940211535396,
"formula_full": "Mg14 Ti1 Ni1",
"formula_reduced": "Mg14TiNi",
"formula_anonymous": "ABC14",
"energy": -34.9374038,
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"updated_at": "2021-11-28T01:34:56.341000Z",
"spacegroup": 187
},
{
"id": "mp-849736",
"created_at": "2022-09-04T14:40:17.202145Z",
"structure_string": "Mn2 P10 O30\n1.0\n13.693849 0.000000 0.000000\n0.000000 5.039880 0.000000\n0.000000 1.839846 8.871402\nMn P O\n2 10 30\ndirect\n0.000000 0.500000 0.500000 Mn\n0.500000 0.500000 0.500000 Mn\n0.358504 0.007606 0.475729 P\n0.141496 0.007606 0.475729 P\n0.923013 0.644459 0.812742 P\n0.576987 0.644459 0.812742 P\n0.250000 0.548515 0.006111 P\n0.750000 0.451485 0.993889 P\n0.423013 0.355541 0.187258 P\n0.076987 0.355541 0.187258 P\n0.858504 0.992394 0.524271 P\n0.641496 0.992394 0.524271 P\n0.750000 0.957620 0.465728 O\n0.973591 0.778044 0.919624 O\n0.526409 0.778044 0.919624 O\n0.250000 0.777531 0.869126 O\n0.853616 0.867811 0.697761 O\n0.646384 0.867811 0.697761 O\n0.926229 0.834566 0.440664 O\n0.573771 0.834566 0.440664 O\n0.377659 0.704324 0.504249 O\n0.122341 0.704324 0.504249 O\n0.983033 0.499143 0.710267 O\n0.516967 0.499143 0.710267 O\n0.838931 0.428496 0.881600 O\n0.661069 0.428496 0.881600 O\n0.750000 0.710618 0.053506 O\n0.250000 0.289382 0.946494 O\n0.338931 0.571504 0.118400 O\n0.161069 0.571504 0.118400 O\n0.483033 0.500857 0.289733 O\n0.016967 0.500857 0.289733 O\n0.877659 0.295676 0.495751 O\n0.622341 0.295676 0.495751 O\n0.426229 0.165434 0.559336 O\n0.073771 0.165434 0.559336 O\n0.353616 0.132189 0.302239 O\n0.146384 0.132189 0.302239 O\n0.750000 0.222469 0.130874 O\n0.473591 0.221956 0.080376 O\n0.026409 0.221956 0.080376 O\n0.250000 0.042380 0.534272 O\n",
"nsites": 42,
"nelements": 3,
"elements": [
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"P",
"O"
],
"chemical_system": "Mn-O-P",
"density": 2.439823910707087,
"density_atomic": 0.06859797575609955,
"volume": 612.2629645710132,
"volume_molar": 8.778889892336988,
"formula_full": "Mn2 P10 O30",
"formula_reduced": "Mn(PO3)5",
"formula_anonymous": "AB5C15",
"energy": -317.58789917,
"energy_per_atom": -7.5616166469047625,
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"updated_at": "2021-11-28T01:35:02.187000Z",
"spacegroup": 11
},
{
"id": "mp-1218361",
"created_at": "2022-09-04T14:40:19.596852Z",
"structure_string": "Sr1 Ca1 Cu1 O3\n1.0\n-1.713162 1.960266 6.218764\n1.713162 -1.960266 6.218764\n1.713162 1.960266 -6.218764\nSr Ca Cu O\n1 1 1 3\ndirect\n0.148728 0.648728 0.500000 Sr\n0.853089 0.353089 0.500000 Ca\n0.499870 0.999870 0.500000 Cu\n0.344681 0.844681 0.500000 O\n0.660177 0.160177 0.500000 O\n0.993455 0.993455 0.000000 O\n",
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"elements": [
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"Ca",
"Cu",
"O"
],
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"density": 4.755644451131463,
"density_atomic": 0.07182468719763578,
"volume": 83.5367369368439,
"volume_molar": 8.384499807746087,
"formula_full": "Sr1 Ca1 Cu1 O3",
"formula_reduced": "SrCaCuO3",
"formula_anonymous": "ABCD3",
"energy": -37.42889499,
"energy_per_atom": -6.238149165,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:35:03.249000Z",
"spacegroup": 44
},
{
"id": "mp-1224150",
"created_at": "2022-09-04T14:40:17.195240Z",
"structure_string": "K3 Mg4 Si4 O14\n1.0\n-2.561460 -4.437723 0.000384\n-2.563550 4.438901 -0.000215\n0.000452 0.000944 -13.279731\nK Mg Si O\n3 4 4 14\ndirect\n0.330627 0.655677 0.750066 K\n0.669001 0.324684 0.750056 K\n0.680161 0.339139 0.249827 K\n0.334508 0.665756 0.493238 Mg\n0.667266 0.332993 0.500759 Mg\n0.667285 0.332921 0.999406 Mg\n0.334591 0.665843 0.006943 Mg\n0.999531 0.995514 0.620754 Si\n0.003813 0.000916 0.376121 Si\n0.003774 0.001080 0.123865 Si\n0.999587 0.995613 0.879226 Si\n0.311308 0.995709 0.909095 O\n0.688063 0.685282 0.908794 O\n0.000252 0.307065 0.909477 O\n0.698872 0.005990 0.087624 O\n0.313151 0.305121 0.088228 O\n0.997421 0.690859 0.087752 O\n0.699092 0.005957 0.412367 O\n0.312929 0.304936 0.411756 O\n0.997423 0.691157 0.412205 O\n0.311194 0.995706 0.590889 O\n0.688110 0.685345 0.591198 O\n0.000174 0.306995 0.590489 O\n0.000869 0.996768 0.749981 O\n0.000998 0.000973 0.249884 O\n",
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],
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"density": 3.0281645511739157,
"density_atomic": 0.08276337857829114,
"volume": 302.06596721218807,
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"formula_full": "K3 Mg4 Si4 O14",
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"energy": -173.74898793,
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"updated_at": "2021-11-28T01:34:51.801000Z",
"spacegroup": 6
},
{
"id": "mp-1045684",
"created_at": "2022-09-04T14:40:17.192246Z",
"structure_string": "Ca2 Cu9 O13\n1.0\n1.538480 4.952104 0.000000\n-1.538480 4.952104 0.000000\n0.000000 2.422607 16.218188\nCa Cu O\n2 9 13\ndirect\n0.783904 0.783904 0.228509 Ca\n0.216096 0.216096 0.771491 Ca\n0.500000 0.500000 0.500000 Cu\n0.353382 0.353382 0.037925 Cu\n0.646618 0.646618 0.962075 Cu\n0.248526 0.248526 0.421417 Cu\n0.751474 0.751474 0.578583 Cu\n0.062579 0.062579 0.119504 Cu\n0.937421 0.937421 0.880496 Cu\n0.004338 0.004338 0.336957 Cu\n0.995662 0.995662 0.663043 Cu\n0.000000 0.000000 0.000000 O\n0.116546 0.116546 0.226867 O\n0.883454 0.883454 0.773133 O\n0.700960 0.700960 0.071407 O\n0.299040 0.299040 0.928593 O\n0.422467 0.422467 0.138409 O\n0.577533 0.577533 0.861591 O\n0.373166 0.373166 0.322703 O\n0.626834 0.626834 0.677297 O\n0.608571 0.608571 0.388354 O\n0.391429 0.391429 0.611646 O\n0.867348 0.867348 0.471407 O\n0.132652 0.132652 0.528593 O\n",
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"density": 5.779164019447894,
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"volume": 247.12343826891086,
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{
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"structure_string": "Mg6 V4 N8\n1.0\n6.276987 0.309602 -0.000703\n-4.467458 5.708872 0.000000\n-0.099369 -0.077761 5.553206\nMg V N\n6 4 8\ndirect\n0.222581 0.991357 0.969645 Mg\n0.777419 0.768776 0.530355 Mg\n0.777419 0.008643 0.030355 Mg\n0.222581 0.231224 0.469645 Mg\n0.000000 0.598103 0.750000 Mg\n0.000000 0.401897 0.250000 Mg\n0.614028 0.179562 0.600577 V\n0.385972 0.565535 0.899423 V\n0.385972 0.820438 0.399423 V\n0.614028 0.434465 0.100578 V\n0.223162 0.947110 0.577486 N\n0.776838 0.723948 0.922514 N\n0.776838 0.052890 0.422514 N\n0.223162 0.276052 0.077486 N\n0.718169 0.266750 0.931621 N\n0.281831 0.548582 0.568379 N\n0.281831 0.733250 0.068379 N\n0.718169 0.451418 0.431621 N\n",
"nsites": 18,
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"elements": [
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"V",
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],
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"density": 3.7091140652387566,
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"volume": 206.67663015936878,
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"formula_full": "Mg6 V4 N8",
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"formula_anonymous": "A2B3C4",
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"spacegroup": 15
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{
"id": "mp-997008",
"created_at": "2022-09-04T14:40:17.492468Z",
"structure_string": "Tl2 Au2 O4\n1.0\n1.769783 -3.065354 0.000000\n1.769783 3.065354 0.000000\n0.000000 0.000000 12.664850\nTl Au O\n2 2 4\ndirect\n0.000000 0.000000 0.000000 Tl\n0.000000 0.000000 0.500000 Tl\n0.666667 0.333333 0.750000 Au\n0.333333 0.666667 0.250000 Au\n0.666667 0.333333 0.588317 O\n0.333333 0.666667 0.088317 O\n0.666667 0.333333 0.911683 O\n0.333333 0.666667 0.411683 O\n",
"nsites": 8,
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"density_atomic": 0.05821826865568825,
"volume": 137.41391121253062,
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"formula_full": "Tl2 Au2 O4",
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"spacegroup": 194
},
{
"id": "mp-1226740",
"created_at": "2022-09-04T14:40:19.605495Z",
"structure_string": "Cd1 Sn1 Te2\n1.0\n7.224523 -2.241987 0.000000\n7.224523 2.241987 0.000000\n6.528767 0.000000 3.820398\nCd Sn Te\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Cd\n0.500000 0.500000 0.500000 Sn\n0.254402 0.254402 0.254402 Te\n0.745598 0.745598 0.745598 Te\n",
"nsites": 4,
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"elements": [
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"density": 6.525161244707156,
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"formula_full": "Cd1 Sn1 Te2",
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{
"id": "mp-29828",
"created_at": "2022-09-04T14:40:17.208200Z",
"structure_string": "K4 Cu4 Te10\n1.0\n3.876733 -5.773627 0.000000\n3.876733 5.773627 0.000000\n0.000000 0.000000 12.185059\nK Cu Te\n4 4 10\ndirect\n0.796055 0.203945 0.000000 K\n0.203945 0.796055 0.000000 K\n0.203945 0.796055 0.500000 K\n0.796055 0.203945 0.500000 K\n0.462165 0.684297 0.750000 Cu\n0.315703 0.537835 0.250000 Cu\n0.537835 0.315703 0.250000 Cu\n0.684297 0.462165 0.750000 Cu\n0.346308 0.346308 0.433610 Te\n0.063547 0.449610 0.750000 Te\n0.449610 0.063547 0.750000 Te\n0.550390 0.936453 0.250000 Te\n0.024848 0.024848 0.750000 Te\n0.975152 0.975152 0.250000 Te\n0.653692 0.653692 0.933610 Te\n0.346308 0.346308 0.066390 Te\n0.653692 0.653692 0.566390 Te\n0.936453 0.550390 0.250000 Te\n",
"nsites": 18,
"nelements": 3,
"elements": [
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"Cu",
"Te"
],
"chemical_system": "Cu-K-Te",
"density": 5.134321692879389,
"density_atomic": 0.03299896044734116,
"volume": 545.4717286844206,
"volume_molar": 18.24948628187839,
"formula_full": "K4 Cu4 Te10",
"formula_reduced": "K2Cu2Te5",
"formula_anonymous": "A2B2C5",
"energy": -63.89041476,
"energy_per_atom": -3.5494674866666664,
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"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -59.67041476,
"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 0.0002307,
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"updated_at": "2021-11-28T01:34:48.505000Z",
"spacegroup": 63
},
{
"id": "mp-1239206",
"created_at": "2022-09-04T14:40:19.612367Z",
"structure_string": "B8 C24\n1.0\n-3.667550 3.667550 3.667550\n3.667550 -3.667550 3.667550\n3.667550 3.667550 -3.667550\nB C\n8 24\ndirect\n0.205632 0.000000 0.000000 B\n0.000000 0.000000 0.515794 B\n0.000000 0.515794 0.000000 B\n0.000000 0.205632 0.000000 B\n0.515794 0.000000 0.000000 B\n0.000000 0.000000 0.205632 B\n0.484206 0.484206 0.484206 B\n0.794368 0.794368 0.794368 B\n0.732737 0.732737 0.000000 C\n0.506362 0.506362 0.248411 C\n0.000000 0.267263 0.267263 C\n0.000000 0.732737 0.732737 C\n0.506362 0.248411 0.506362 C\n0.493638 0.000000 0.742048 C\n0.257951 0.751589 0.257951 C\n0.267263 0.267263 0.000000 C\n0.500000 0.250000 0.750000 C\n0.248411 0.506362 0.506362 C\n0.751589 0.257951 0.257951 C\n0.742048 0.493638 0.000000 C\n0.500000 0.750000 0.250000 C\n0.000000 0.742048 0.493638 C\n0.000000 0.493638 0.742048 C\n0.257951 0.257951 0.751589 C\n0.742048 0.000000 0.493638 C\n0.493638 0.742048 0.000000 C\n0.267263 0.000000 0.267263 C\n0.750000 0.500000 0.250000 C\n0.250000 0.750000 0.500000 C\n0.250000 0.500000 0.750000 C\n0.732737 0.000000 0.732737 C\n0.750000 0.250000 0.500000 C\n",
"nsites": 32,
"nelements": 2,
"elements": [
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"C"
],
"chemical_system": "B-C",
"density": 3.1535272737108926,
"density_atomic": 0.16216676641254674,
"volume": 197.3277306312755,
"volume_molar": 3.713548030352827,
"formula_full": "B8 C24",
"formula_reduced": "BC3",
"formula_anonymous": "AB3",
"energy": -266.96170713,
"energy_per_atom": -8.3425533478125,
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"total_magnetization": 0.000394,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:02.663000Z",
"spacegroup": 217
}
]
}