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{
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"results": [
{
"id": "mp-759694",
"created_at": "2022-09-04T14:45:21.544360Z",
"structure_string": "Mg4 Ti14 O30\n1.0\n10.082696 0.000000 0.000000\n0.000000 5.258352 0.000000\n0.000000 1.124469 10.657913\nMg Ti O\n4 14 30\ndirect\n0.750000 0.491261 0.897753 Mg\n0.250000 0.508739 0.102247 Mg\n0.250000 0.174754 0.434986 Mg\n0.750000 0.825246 0.565014 Mg\n0.061514 0.393531 0.880336 Ti\n0.438486 0.393531 0.880336 Ti\n0.561514 0.606469 0.119664 Ti\n0.938486 0.606469 0.119664 Ti\n0.562453 0.274817 0.456803 Ti\n0.937547 0.274817 0.456803 Ti\n0.068300 0.061036 0.213128 Ti\n0.431700 0.061036 0.213128 Ti\n0.062453 0.725183 0.543197 Ti\n0.437547 0.725183 0.543197 Ti\n0.750000 0.158150 0.231551 Ti\n0.250000 0.841850 0.768449 Ti\n0.931700 0.938964 0.786872 Ti\n0.568300 0.938964 0.786872 Ti\n0.888259 0.240495 0.847963 O\n0.611741 0.240495 0.847963 O\n0.434224 0.314563 0.062850 O\n0.065776 0.314563 0.062850 O\n0.250000 0.205575 0.241070 O\n0.250000 0.548242 0.903543 O\n0.750000 0.451758 0.096457 O\n0.934224 0.685437 0.937150 O\n0.569023 0.349314 0.270633 O\n0.930977 0.349314 0.270633 O\n0.565776 0.685437 0.937150 O\n0.388259 0.759505 0.152037 O\n0.386360 0.425163 0.484572 O\n0.111741 0.759505 0.152037 O\n0.113640 0.425163 0.484572 O\n0.880894 0.914821 0.183042 O\n0.619106 0.914821 0.183042 O\n0.613640 0.574837 0.515428 O\n0.886360 0.574837 0.515428 O\n0.066543 0.978126 0.396583 O\n0.430977 0.650686 0.729367 O\n0.433457 0.978126 0.396583 O\n0.069023 0.650686 0.729367 O\n0.250000 0.874510 0.581464 O\n0.750000 0.125490 0.418536 O\n0.750000 0.794425 0.758930 O\n0.933457 0.021874 0.603417 O\n0.566543 0.021874 0.603417 O\n0.380894 0.085179 0.816958 O\n0.119106 0.085179 0.816958 O\n",
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"elements": [
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],
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"density": 3.665518774523956,
"density_atomic": 0.0849459619076795,
"volume": 565.0651181296539,
"volume_molar": 7.089378499880842,
"formula_full": "Mg4 Ti14 O30",
"formula_reduced": "Mg2Ti7O15",
"formula_anonymous": "A2B7C15",
"energy": -429.4115914900001,
"energy_per_atom": -8.946074822708335,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:37:05.765000Z",
"spacegroup": 11
},
{
"id": "mp-780622",
"created_at": "2022-09-04T14:45:21.545979Z",
"structure_string": "Li2 Co4 O7 F1\n1.0\n2.896984 4.912876 0.000000\n-2.896984 4.912876 0.000000\n0.000000 3.311787 4.744137\nLi Co O F\n2 4 7 1\ndirect\n0.499502 0.499502 0.000930 Li\n0.884976 0.884976 0.868318 Li\n0.115484 0.115484 0.131449 Co\n0.492661 0.002129 0.494182 Co\n0.002129 0.492661 0.494182 Co\n0.502438 0.502438 0.504609 Co\n0.741016 0.741016 0.286493 O\n0.755097 0.293550 0.706780 O\n0.293550 0.755097 0.706780 O\n0.708758 0.247741 0.290851 O\n0.250417 0.250417 0.282350 O\n0.247741 0.708758 0.290851 O\n0.257327 0.257328 0.713985 O\n0.748316 0.748316 0.728793 F\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Li",
"Co",
"O",
"F"
],
"chemical_system": "Co-F-Li-O",
"density": 4.680141834269876,
"density_atomic": 0.1036713893238157,
"volume": 135.04207951020368,
"volume_molar": 5.808874366668275,
"formula_full": "Li2 Co4 O7 F1",
"formula_reduced": "Li2Co4O7F",
"formula_anonymous": "AB2C4D7",
"energy": -90.84295959,
"energy_per_atom": -6.488782827857143,
"energy_above_hull": null,
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"energy_uncorrected": -79.01995959,
"band_gap": 0.0,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:36:57.825000Z",
"spacegroup": 8
},
{
"id": "mp-1225975",
"created_at": "2022-09-04T14:45:21.561547Z",
"structure_string": "Cs2 Cr2 Co2 F12\n1.0\n-3.715817 3.722223 5.340833\n3.715817 -3.722223 5.340833\n3.715817 3.722223 -5.340833\nCs Cr Co F\n2 2 2 12\ndirect\n0.371183 0.121183 0.250000 Cs\n0.628817 0.878817 0.750000 Cs\n0.000000 0.500000 0.500000 Cr\n0.500000 0.500000 0.000000 Cr\n0.000000 0.500000 0.000000 Co\n0.000000 0.000000 0.500000 Co\n0.311155 0.561155 0.750000 F\n0.927570 0.177570 0.750000 F\n0.328600 0.191694 0.763532 F\n0.928161 0.565067 0.736468 F\n0.328600 0.565067 0.136906 F\n0.928161 0.191694 0.363094 F\n0.688845 0.438845 0.250000 F\n0.072430 0.822430 0.250000 F\n0.671400 0.808306 0.236468 F\n0.071839 0.434933 0.263532 F\n0.671400 0.434933 0.863094 F\n0.071839 0.808306 0.636906 F\n",
"nsites": 18,
"nelements": 4,
"elements": [
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"Cr",
"Co",
"F"
],
"chemical_system": "Co-Cr-Cs-F",
"density": 4.02183527801048,
"density_atomic": 0.06091816455241351,
"volume": 295.4783705689777,
"volume_molar": 9.885624106121252,
"formula_full": "Cs2 Cr2 Co2 F12",
"formula_reduced": "CsCrCoF6",
"formula_anonymous": "ABCD6",
"energy": -110.02408751,
"energy_per_atom": -6.112449306111111,
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"energy_uncorrected": -97.20608751,
"band_gap": 2.2148000000000003,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:37:10.402000Z",
"spacegroup": 74
},
{
"id": "mp-1025691",
"created_at": "2022-09-04T14:45:21.563017Z",
"structure_string": "Te4 Mo1 W2 S2\n1.0\n1.708729 -2.959606 0.000000\n1.708729 2.959606 0.000000\n0.000000 0.000000 31.783523\nTe Mo W S\n4 1 2 2\ndirect\n0.000000 0.000000 0.406084 Te\n0.333333 0.666667 0.056900 Te\n0.333333 0.666667 0.174295 Te\n0.000000 0.000000 0.288038 Te\n0.000000 0.000000 0.115548 Mo\n0.000000 0.000000 0.578286 W\n0.333333 0.666667 0.347047 W\n0.333333 0.666667 0.531111 S\n0.333333 0.666667 0.625532 S\n",
"nsites": 9,
"nelements": 4,
"elements": [
"Te",
"Mo",
"W",
"S"
],
"chemical_system": "Mo-S-Te-W",
"density": 5.362534342620569,
"density_atomic": 0.027996477375600543,
"volume": 321.46901480697244,
"volume_molar": 21.510351746067915,
"formula_full": "Te4 Mo1 W2 S2",
"formula_reduced": "Te4Mo(WS)2",
"formula_anonymous": "AB2C2D4",
"energy": -63.14672505,
"energy_per_atom": -7.016302783333334,
"energy_above_hull": null,
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"energy_uncorrected": -60.45272505,
"band_gap": 0.2021000000000001,
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"total_magnetization": 0.0003577,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:03.192000Z",
"spacegroup": 156
},
{
"id": "mp-1205346",
"created_at": "2022-09-04T14:45:21.563747Z",
"structure_string": "Ca4 Si12\n1.0\n-3.629885 3.629885 5.670927\n3.629885 -3.629885 5.670927\n3.629885 3.629885 -5.670927\nCa Si\n4 12\ndirect\n0.826900 0.826900 0.000000 Ca\n0.173100 0.173100 0.000000 Ca\n0.250000 0.750000 0.500000 Ca\n0.750000 0.250000 0.500000 Ca\n0.335464 0.000000 0.335464 Si\n0.664536 0.000000 0.664536 Si\n0.000000 0.664536 0.664536 Si\n0.000000 0.335464 0.335464 Si\n0.209948 0.209948 0.629101 Si\n0.580847 0.580847 0.370899 Si\n0.209948 0.580847 0.000000 Si\n0.580847 0.209948 0.000000 Si\n0.790052 0.790052 0.370899 Si\n0.419153 0.419153 0.629101 Si\n0.790052 0.419153 0.000000 Si\n0.419153 0.790052 0.000000 Si\n",
"nsites": 16,
"nelements": 2,
"elements": [
"Ca",
"Si"
],
"chemical_system": "Ca-Si",
"density": 2.763127724915327,
"density_atomic": 0.05353282991623103,
"volume": 298.88201361738277,
"volume_molar": 11.249434728975723,
"formula_full": "Ca4 Si12",
"formula_reduced": "CaSi3",
"formula_anonymous": "AB3",
"energy": -75.14349666,
"energy_per_atom": -4.69646854125,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:37:06.177000Z",
"spacegroup": 139
},
{
"id": "mp-1104080",
"created_at": "2022-09-04T14:45:21.565511Z",
"structure_string": "Re2 Pt1 N4 O8\n1.0\n4.792129 -0.213283 0.434408\n0.640920 8.016790 2.495787\n-0.582422 0.228012 7.007193\nRe Pt N O\n2 1 4 8\ndirect\n0.035559 0.653083 0.703638 Re\n0.964441 0.346917 0.296362 Re\n0.500000 0.000000 0.000000 Pt\n0.538791 0.897993 0.267725 N\n0.461209 0.102007 0.732275 N\n0.693903 0.196486 0.035219 N\n0.306097 0.803514 0.964781 N\n0.676381 0.665840 0.710440 O\n0.323619 0.334160 0.289560 O\n0.154496 0.450524 0.835806 O\n0.845504 0.549476 0.164194 O\n0.163059 0.833188 0.799121 O\n0.836941 0.166812 0.200879 O\n0.130766 0.697800 0.456071 O\n0.869234 0.302200 0.543929 O\n",
"nsites": 15,
"nelements": 4,
"elements": [
"Re",
"Pt",
"N",
"O"
],
"chemical_system": "N-O-Pt-Re",
"density": 4.624844343367864,
"density_atomic": 0.0555902643412203,
"volume": 269.83142062300766,
"volume_molar": 10.833085309750127,
"formula_full": "Re2 Pt1 N4 O8",
"formula_reduced": "Re2Pt(NO2)4",
"formula_anonymous": "AB2C4D8",
"energy": -110.9665892,
"energy_per_atom": -7.397772613333333,
"energy_above_hull": null,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:37:00.972000Z",
"spacegroup": 2
},
{
"id": "mp-22808",
"created_at": "2022-09-04T14:45:21.569620Z",
"structure_string": "Dy3 Ag4 Sn4\n1.0\n-2.289948 3.702988 7.672790\n2.289948 -3.702988 7.672790\n2.289948 3.702988 -7.672790\nDy Ag Sn\n3 4 4\ndirect\n0.000000 0.000000 0.000000 Dy\n0.372528 0.872528 0.500000 Dy\n0.627472 0.127472 0.500000 Dy\n0.026320 0.328659 0.697661 Ag\n0.973680 0.671341 0.302339 Ag\n0.630998 0.328659 0.302339 Ag\n0.369002 0.671341 0.697661 Ag\n0.215773 0.215773 0.000000 Sn\n0.696267 0.500000 0.196267 Sn\n0.303733 0.500000 0.803733 Sn\n0.784227 0.784227 0.000000 Sn\n",
"nsites": 11,
"nelements": 3,
"elements": [
"Dy",
"Ag",
"Sn"
],
"chemical_system": "Ag-Dy-Sn",
"density": 8.89328719694836,
"density_atomic": 0.042267003195408014,
"volume": 260.2502938082695,
"volume_molar": 14.247853655861412,
"formula_full": "Dy3 Ag4 Sn4",
"formula_reduced": "Dy3(AgSn)4",
"formula_anonymous": "A3B4C4",
"energy": -46.48907254,
"energy_per_atom": -4.226279321818182,
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"updated_at": "2021-11-28T01:37:06.385000Z",
"spacegroup": 71
},
{
"id": "mp-1047707",
"created_at": "2022-09-04T14:45:21.571714Z",
"structure_string": "Zn2 Ni4 O8\n1.0\n2.902757 0.000000 0.000000\n-1.451378 4.784505 0.000000\n0.000000 0.000000 9.506181\nZn Ni O\n2 4 8\ndirect\n0.391356 0.782710 0.750000 Zn\n0.608644 0.217290 0.250000 Zn\n0.867014 0.734030 0.068898 Ni\n0.132986 0.265970 0.931102 Ni\n0.867014 0.734030 0.431102 Ni\n0.132986 0.265970 0.568898 Ni\n0.226531 0.453063 0.387098 O\n0.773469 0.546937 0.612902 O\n0.773469 0.546937 0.887098 O\n0.226531 0.453063 0.112902 O\n0.959044 0.918089 0.250000 O\n0.040956 0.081911 0.750000 O\n0.500000 0.000000 0.000000 O\n0.500000 0.000000 0.500000 O\n",
"nsites": 14,
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"elements": [
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],
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"density": 6.2081022509245125,
"density_atomic": 0.10604110942319389,
"volume": 132.02426941921303,
"volume_molar": 5.67906238699046,
"formula_full": "Zn2 Ni4 O8",
"formula_reduced": "Zn(NiO2)2",
"formula_anonymous": "AB2C4",
"energy": -80.75786896999999,
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"updated_at": "2021-11-28T01:37:03.788000Z",
"spacegroup": 63
},
{
"id": "mp-1247924",
"created_at": "2022-09-04T14:45:21.573222Z",
"structure_string": "Al4 Te6\n1.0\n8.969579 0.000004 8.969579\n4.484789 3.661817 4.484789\n-2.101352 0.000001 8.081071\nAl Te\n4 6\ndirect\n0.145983 0.343750 0.534901 Al\n0.370501 0.666667 0.888497 Al\n0.496050 0.316599 0.534901 Al\n0.823066 0.339650 0.534901 Al\n0.011888 0.369499 0.887054 Te\n0.212373 0.666667 0.362881 Te\n0.386338 0.292216 0.887054 Te\n0.539633 0.666667 0.381102 Te\n0.714720 0.338283 0.887054 Te\n0.882782 0.666667 0.351655 Te\n",
"nsites": 10,
"nelements": 2,
"elements": [
"Al",
"Te"
],
"chemical_system": "Al-Te",
"density": 4.3371597325532285,
"density_atomic": 0.029900634669612205,
"volume": 334.4410615525471,
"volume_molar": 20.140511485932635,
"formula_full": "Al4 Te6",
"formula_reduced": "Al2Te3",
"formula_anonymous": "A2B3",
"energy": -40.09048102,
"energy_per_atom": -4.0090481019999995,
"energy_above_hull": null,
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"energy_uncorrected": -37.55848102,
"band_gap": 0.6829999999999998,
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"updated_at": "2021-11-28T01:37:04.660000Z",
"spacegroup": 146
},
{
"id": "mp-746676",
"created_at": "2022-09-04T14:45:54.606296Z",
"structure_string": "Cs4 Mn4 H96 S8 O80\n1.0\n12.484571 0.000000 0.000000\n0.000000 12.484571 0.000000\n0.000000 0.000000 12.484571\nCs Mn H S O\n4 4 96 8 80\ndirect\n0.000000 0.000000 0.500000 Cs\n0.000000 0.500000 0.000000 Cs\n0.500000 0.000000 0.000000 Cs\n0.500000 0.500000 0.500000 Cs\n0.500000 0.500000 0.000000 Mn\n0.500000 0.000000 0.500000 Mn\n0.000000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.222139 0.509081 0.231475 H\n0.777861 0.009081 0.268525 H\n0.277861 0.490919 0.731475 H\n0.722139 0.990919 0.768525 H\n0.231475 0.222139 0.509081 H\n0.268525 0.777861 0.009081 H\n0.731475 0.277861 0.490919 H\n0.768525 0.722139 0.990919 H\n0.509081 0.231475 0.222139 H\n0.009081 0.268525 0.777861 H\n0.490919 0.731475 0.277861 H\n0.990919 0.768525 0.722139 H\n0.777861 0.490919 0.768525 H\n0.222139 0.990919 0.731475 H\n0.722139 0.509081 0.268525 H\n0.277861 0.009081 0.231475 H\n0.768525 0.777861 0.490919 H\n0.731475 0.222139 0.990919 H\n0.268525 0.722139 0.509081 H\n0.231475 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}