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{
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{
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"updated_at": "2021-11-28T01:34:51.715000Z",
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{
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"created_at": "2022-09-04T14:40:24.457749Z",
"structure_string": "Ba1 Sm1 Eu1 Fe1 O6\n1.0\n0.000000 -4.186514 -4.186514\n4.186514 0.000000 -4.186514\n4.186514 -4.186514 0.000000\nBa Sm Eu Fe O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.500000 0.500000 0.500000 Sm\n0.250000 0.250000 0.250000 Eu\n-0.000000 0.000000 -0.000000 Fe\n0.768116 0.231884 0.231884 O\n0.231884 0.768116 0.768116 O\n0.768116 0.231884 0.768116 O\n0.231884 0.768116 0.231884 O\n0.768116 0.768116 0.231884 O\n0.231884 0.231884 0.768116 O\n",
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{
"id": "mp-1096139",
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"structure_string": "Li1 Cd2 Ni1\n1.0\n-5.375194 5.915680 8.243327\n5.375194 -5.915680 8.243327\n5.375194 5.915680 -8.243327\nLi Cd Ni\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Li\n0.000000 0.257434 0.257434 Cd\n0.000000 0.742566 0.742566 Cd\n0.000000 0.500000 0.500000 Ni\n",
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{
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"created_at": "2022-09-04T14:40:24.471792Z",
"structure_string": "V11 Fe1 B8\n1.0\n3.029399 0.000000 0.000000\n0.000000 5.697449 0.000000\n0.000000 0.009807 11.373431\nV Fe B\n11 1 8\ndirect\n0.500000 0.823113 0.411852 V\n0.500000 0.821780 0.910467 V\n0.500000 0.176887 0.588148 V\n0.500000 0.178220 0.089533 V\n0.500000 0.677557 0.659255 V\n0.500000 0.677826 0.162279 V\n0.500000 0.322443 0.340745 V\n0.500000 0.322174 0.837721 V\n0.000000 0.500000 0.000000 V\n0.000000 0.000138 0.748546 V\n0.000000 0.999862 0.251454 V\n0.000000 0.500000 0.500000 Fe\n0.000000 0.390171 0.690896 B\n0.000000 0.388697 0.196449 B\n0.000000 0.609829 0.309104 B\n0.000000 0.611303 0.803551 B\n0.000000 0.113767 0.445124 B\n0.000000 0.111040 0.944382 B\n0.000000 0.886233 0.554876 B\n0.000000 0.888960 0.055618 B\n",
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{
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{
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{
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"structure_string": "Li8 Ge2 O8\n1.0\n3.716275 -3.939777 0.000000\n3.716275 3.939777 0.000000\n0.000000 0.000000 6.138365\nLi Ge O\n8 2 8\ndirect\n0.421159 0.125382 0.750000 Li\n0.578841 0.874618 0.250000 Li\n0.838143 0.161857 0.000000 Li\n0.161857 0.838143 0.500000 Li\n0.161857 0.838143 0.000000 Li\n0.838143 0.161857 0.500000 Li\n0.874618 0.578841 0.250000 Li\n0.125382 0.421159 0.750000 Li\n0.661299 0.661299 0.750000 Ge\n0.338701 0.338701 0.250000 Ge\n0.655775 0.266826 0.250000 O\n0.344225 0.733174 0.750000 O\n0.203708 0.203708 0.007548 O\n0.796292 0.796292 0.507548 O\n0.203708 0.203708 0.492452 O\n0.796292 0.796292 0.992452 O\n0.266826 0.655775 0.250000 O\n0.733174 0.344225 0.750000 O\n",
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{
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"structure_string": "Sr4 Si8 O20\n1.0\n2.646978 -4.691486 0.000000\n2.646978 4.691486 0.000000\n0.000000 0.000000 13.669367\nSr Si O\n4 8 20\ndirect\n0.660740 0.339260 0.916087 Sr\n0.160740 0.839260 0.583913 Sr\n0.339260 0.660740 0.083913 Sr\n0.839260 0.160740 0.416087 Sr\n0.494250 0.505750 0.638549 Si\n0.005750 0.994250 0.138549 Si\n0.173844 0.826156 0.316397 Si\n0.994250 0.005750 0.861451 Si\n0.826156 0.173844 0.683603 Si\n0.505750 0.494250 0.361451 Si\n0.326156 0.673844 0.816397 Si\n0.673844 0.326156 0.183603 Si\n0.834987 0.165013 0.102625 O\n0.844401 0.664695 0.406174 O\n0.164695 0.344401 0.906174 O\n0.165013 0.834987 0.897375 O\n0.334987 0.665013 0.397375 O\n0.665013 0.334987 0.602625 O\n0.488235 0.511765 0.756927 O\n0.664695 0.844401 0.593826 O\n0.011765 0.988235 0.256927 O\n0.335305 0.155599 0.406174 O\n0.344401 0.164695 0.093826 O\n0.003462 0.496538 0.750000 O\n0.155599 0.335305 0.593826 O\n0.655599 0.835305 0.906174 O\n0.835305 0.655599 0.093826 O\n0.988235 0.011765 0.743073 O\n0.996538 0.503462 0.250000 O\n0.496538 0.003462 0.250000 O\n0.511765 0.488235 0.243073 O\n0.503462 0.996538 0.750000 O\n",
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{
"id": "mp-1147712",
"created_at": "2022-09-04T14:40:24.466816Z",
"structure_string": "Cu4 S8\n1.0\n5.563211 0.000000 0.000000\n0.000000 5.664288 0.000000\n0.000000 0.000000 7.031274\nCu S\n4 8\ndirect\n0.500000 0.000000 0.500000 Cu\n0.000000 0.500000 0.500000 Cu\n0.500000 0.500000 0.000000 Cu\n0.000000 0.000000 0.000000 Cu\n0.610506 0.112397 0.073469 S\n0.110506 0.387603 0.926531 S\n0.389494 0.612397 0.426531 S\n0.889494 0.887603 0.573469 S\n0.110506 0.112397 0.426531 S\n0.610506 0.387603 0.573469 S\n0.889494 0.612397 0.073469 S\n0.389494 0.887603 0.926531 S\n",
"nsites": 12,
"nelements": 2,
"elements": [
"Cu",
"S"
],
"chemical_system": "Cu-S",
"density": 3.827484809412397,
"density_atomic": 0.05415971432456069,
"volume": 221.5668998563784,
"volume_molar": 11.119225489099454,
"formula_full": "Cu4 S8",
"formula_reduced": "CuS2",
"formula_anonymous": "AB2",
"energy": -54.20375075,
"energy_per_atom": -4.516979229166666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -50.17975075,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0148119,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:54.455000Z",
"spacegroup": 61
},
{
"id": "mp-865011",
"created_at": "2022-09-04T14:40:24.477862Z",
"structure_string": "Mn2 Nb1 Al1\n1.0\n0.000000 3.008959 3.008959\n3.008959 0.000000 3.008959\n3.008959 3.008959 0.000000\nMn Nb Al\n2 1 1\ndirect\n0.000000 0.000000 0.000000 Mn\n0.499999 0.499999 0.499999 Mn\n0.750000 0.750000 0.750000 Nb\n0.250001 0.250001 0.250001 Al\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Mn",
"Nb",
"Al"
],
"chemical_system": "Al-Mn-Nb",
"density": 7.002486675426129,
"density_atomic": 0.07341438844310556,
"volume": 54.48523218442263,
"volume_molar": 8.202943438896884,
"formula_full": "Mn2 Nb1 Al1",
"formula_reduced": "Mn2NbAl",
"formula_anonymous": "ABC2",
"energy": -33.1970765,
"energy_per_atom": -8.299269125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -33.1970765,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9980219,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:54.048000Z",
"spacegroup": 225
}
]
}