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{
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{
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{
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"created_at": "2022-09-04T14:43:17.696616Z",
"structure_string": "Mg2 Mo4 O8\n1.0\n5.450695 -3.198387 0.000000\n5.450695 3.198387 0.000000\n3.573929 0.000000 5.212177\nMg Mo O\n2 4 8\ndirect\n0.003487 0.003487 0.003487 Mg\n0.628776 0.628776 0.628776 Mg\n0.234193 0.234193 0.234193 Mo\n0.624760 0.122113 0.624760 Mo\n0.624760 0.624760 0.122113 Mo\n0.122113 0.624760 0.624760 Mo\n0.846210 0.388310 0.388310 O\n0.388310 0.388310 0.846210 O\n0.388310 0.846210 0.388310 O\n0.387034 0.387034 0.387034 O\n0.869044 0.869044 0.869044 O\n0.866825 0.399348 0.866825 O\n0.866825 0.866825 0.399348 O\n0.399348 0.866825 0.866825 O\n",
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{
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{
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{
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{
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"structure_string": "Li16 Cr2 O12\n1.0\n2.786266 -4.825955 0.000000\n2.786266 4.825955 0.000000\n0.000000 0.000000 10.867692\nLi Cr O\n16 2 12\ndirect\n0.000000 0.685442 0.767075 Li\n0.000000 0.609683 0.128651 Li\n0.000000 0.390317 0.628651 Li\n0.000000 0.314558 0.267075 Li\n0.333333 0.666667 0.407382 Li\n0.333333 0.666667 0.907382 Li\n0.314558 0.314558 0.767075 Li\n0.390317 0.390317 0.128651 Li\n0.609683 0.609683 0.628651 Li\n0.314558 0.000000 0.267075 Li\n0.685442 0.685442 0.267075 Li\n0.390317 0.000000 0.628651 Li\n0.666667 0.333333 0.907382 Li\n0.666667 0.333333 0.407382 Li\n0.609683 0.000000 0.128651 Li\n0.685442 0.000000 0.767075 Li\n0.000000 0.000000 0.994581 Cr\n0.000000 0.000000 0.494581 Cr\n0.000000 0.690382 0.949859 O\n0.000000 0.309618 0.449859 O\n0.333333 0.666667 0.217160 O\n0.000000 0.000000 0.165236 O\n0.000000 0.000000 0.665236 O\n0.333333 0.666667 0.717160 O\n0.309618 0.309618 0.949859 O\n0.309618 0.000000 0.449859 O\n0.690382 0.690382 0.449859 O\n0.666667 0.333333 0.717160 O\n0.666667 0.333333 0.217160 O\n0.690382 0.000000 0.949859 O\n",
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{
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{
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"structure_string": "Li2 Ag1 F5\n1.0\n3.658040 0.000000 0.000000\n0.922420 4.927742 0.000000\n0.584960 0.177608 5.930014\nLi Ag F\n2 1 5\ndirect\n0.364950 0.211564 0.433473 Li\n0.830167 0.633087 0.588969 Li\n0.925257 0.036735 0.006404 Ag\n0.002979 0.166403 0.690550 F\n0.204934 0.293562 0.120631 F\n0.364629 0.556348 0.524806 F\n0.648466 0.775334 0.894496 F\n0.788618 0.941666 0.326019 F\n",
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"energy_uncorrected": -31.63430672,
"band_gap": 0.6790000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
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"updated_at": "2021-11-28T01:36:06.899000Z",
"spacegroup": 1
},
{
"id": "mp-1275240",
"created_at": "2022-09-04T14:43:16.888310Z",
"structure_string": "Ba8 Mn4 Nb4 O24\n1.0\n4.164574 -0.010641 4.033275\n-0.010799 4.163952 4.033239\n-12.498576 -8.322095 12.125662\nBa Mn Nb O\n8 4 4 24\ndirect\n0.505798 0.993730 0.500071 Ba\n0.244545 0.506010 0.750144 Ba\n0.006745 0.993501 0.999986 Ba\n0.743014 0.506947 0.250154 Ba\n0.881357 0.243540 0.624827 Ba\n0.619592 0.756190 0.874920 Ba\n0.381236 0.243639 0.124851 Ba\n0.117967 0.756677 0.375038 Ba\n0.563293 0.874538 0.687379 Mn\n0.312491 0.375315 0.937519 Mn\n0.062002 0.875322 0.187492 Mn\n0.812162 0.374791 0.437509 Mn\n0.198367 0.613696 0.562507 Nb\n0.926882 0.136008 0.812487 Nb\n0.698384 0.613947 0.062472 Nb\n0.425942 0.136355 0.312503 Nb\n0.524206 0.479916 0.501182 O\n0.211736 0.026796 0.751950 O\n0.024334 0.480029 0.001086 O\n0.711362 0.027083 0.252005 O\n0.913273 0.723166 0.623067 O\n0.601000 0.270137 0.873890 O\n0.413438 0.722969 0.123016 O\n0.100930 0.269723 0.373993 O\n0.394261 0.735028 0.625270 O\n0.110553 0.268936 0.875526 O\n0.894126 0.735221 0.125293 O\n0.610104 0.268836 0.375536 O\n0.014477 0.481177 0.499439 O\n0.730803 0.014971 0.749772 O\n0.514903 0.481372 0.999387 O\n0.230507 0.014946 0.249771 O\n0.029051 0.959277 0.501924 O\n0.732925 0.523019 0.751036 O\n0.529273 0.959263 0.001930 O\n0.232162 0.522885 0.251071 O\n0.392383 0.226842 0.623947 O\n0.096406 0.790529 0.873082 O\n0.892240 0.226904 0.123935 O\n0.595772 0.790772 0.373036 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
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"Mn",
"Nb",
"O"
],
"chemical_system": "Ba-Mn-Nb-O",
"density": 6.1404426242940735,
"density_atomic": 0.07131914927980568,
"volume": 560.8591858417774,
"volume_molar": 8.443932409195456,
"formula_full": "Ba8 Mn4 Nb4 O24",
"formula_reduced": "Ba2MnNbO6",
"formula_anonymous": "ABC2D6",
"energy": -329.67257061000004,
"energy_per_atom": -8.241814265250001,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -306.51257061,
"band_gap": 1.1475,
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"is_magnetic": true,
"total_magnetization": 16.0006208,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:06.675000Z",
"spacegroup": 15
},
{
"id": "mp-1033144",
"created_at": "2022-09-04T14:43:19.083381Z",
"structure_string": "Mg6 Al1 Cu1 O8\n1.0\n8.712597 0.000000 0.000000\n0.000000 4.210072 0.000000\n0.000000 0.000000 4.210072\nMg Al Cu O\n6 1 1 8\ndirect\n0.500000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.244653 0.000000 0.500000 Mg\n0.755347 0.000000 0.500000 Mg\n0.244653 0.500000 0.000000 Mg\n0.755347 0.500000 0.000000 Mg\n0.000000 0.000000 0.000000 Al\n0.000000 0.500000 0.500000 Cu\n0.221575 0.000000 0.000000 O\n0.778425 0.000000 0.000000 O\n0.267781 0.500000 0.500000 O\n0.732219 0.500000 0.500000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.500000 0.000000 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Mg",
"Al",
"Cu",
"O"
],
"chemical_system": "Al-Cu-Mg-O",
"density": 3.9178198572727436,
"density_atomic": 0.10360800471161015,
"volume": 154.4282224576714,
"volume_molar": 5.8124280809793145,
"formula_full": "Mg6 Al1 Cu1 O8",
"formula_reduced": "Mg6AlCuO8",
"formula_anonymous": "ABC6D8",
"energy": -100.76845509,
"energy_per_atom": -6.298028443125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -95.27245509,
"band_gap": 3.707500000000001,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 0.1093778,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:14.434000Z",
"spacegroup": 123
}
]
}