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{
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{
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{
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{
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"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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{
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"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",
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{
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{
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"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",
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{
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"energy": -80.75786896999999,
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"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -65.09786897,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0016266,
"is_theoretical": true,
"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,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -37.55848102,
"band_gap": 0.6829999999999998,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0004684,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:04.660000Z",
"spacegroup": 146
}
]
}