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{
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{
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{
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"structure_string": "Ba1 Eu1 Ti1 Bi1 O6\n1.0\n-0.000000 -4.205292 -4.205292\n4.205292 -0.000000 -4.205292\n4.205292 -4.205292 -0.000000\nBa Eu Ti Bi O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Eu\n0.500000 0.500000 0.500000 Ti\n0.000000 -0.000000 0.000000 Bi\n0.734663 0.265337 0.265337 O\n0.265337 0.734663 0.734663 O\n0.734663 0.265337 0.734663 O\n0.265337 0.734663 0.265337 O\n0.734663 0.734663 0.265337 O\n0.265337 0.265337 0.734663 O\n",
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{
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{
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{
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{
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{
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"structure_string": "Y2 Co4 S8\n1.0\n-3.443118 3.791782 4.867006\n3.443118 -3.791782 4.867006\n3.443118 3.791782 -4.867006\nY Co S\n2 4 8\ndirect\n0.500000 0.000000 0.500000 Y\n0.000000 0.000000 0.000000 Y\n0.500000 0.500000 0.500000 Co\n0.500000 0.500000 0.000000 Co\n0.500000 0.000000 0.000000 Co\n0.000000 0.500000 0.500000 Co\n0.724864 0.272524 0.452339 S\n0.740173 0.711000 0.470827 S\n0.320185 0.272524 0.047661 S\n0.259827 0.730654 0.970827 S\n0.679815 0.727476 0.952339 S\n0.259827 0.289000 0.529173 S\n0.740173 0.269346 0.029173 S\n0.275136 0.727476 0.547661 S\n",
"nsites": 14,
"nelements": 3,
"elements": [
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"Co",
"S"
],
"chemical_system": "Co-S-Y",
"density": 4.377725778418101,
"density_atomic": 0.05508215149323383,
"volume": 254.16581633924972,
"volume_molar": 10.933016588394782,
"formula_full": "Y2 Co4 S8",
"formula_reduced": "Y(CoS2)2",
"formula_anonymous": "AB2C4",
"energy": -90.09096831,
"energy_per_atom": -6.435069165,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -86.06696831,
"band_gap": 0.0,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:51.735000Z",
"spacegroup": 74
},
{
"id": "mp-1220644",
"created_at": "2022-09-04T14:42:29.294675Z",
"structure_string": "Nd2 Mn22 C3\n1.0\n0.028530 0.000000 6.450976\n-5.002928 4.924961 3.203419\n-5.031458 -4.924961 -3.247557\nNd Mn C\n2 22 3\ndirect\n0.374804 0.748362 0.248362 Nd\n0.625196 0.251638 0.751638 Nd\n0.000000 0.500000 0.000000 Mn\n0.000000 0.500000 0.500000 Mn\n0.500000 0.000000 0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.130359 0.249709 0.749709 Mn\n0.869641 0.750291 0.250291 Mn\n0.176238 0.177685 0.417761 Mn\n0.436162 0.917761 0.677685 Mn\n0.853321 0.822834 0.920706 Mn\n0.255449 0.420706 0.322834 Mn\n0.186177 0.574755 0.828668 Mn\n0.432264 0.328668 0.074755 Mn\n0.849407 0.087838 0.172552 Mn\n0.264693 0.672552 0.587838 Mn\n0.823762 0.822315 0.582239 Mn\n0.563838 0.082239 0.322315 Mn\n0.146679 0.177166 0.079294 Mn\n0.744551 0.579294 0.677166 Mn\n0.813823 0.425245 0.171332 Mn\n0.567736 0.671332 0.925245 Mn\n0.150593 0.912162 0.827448 Mn\n0.735307 0.327448 0.412162 Mn\n0.500000 0.500000 0.500000 C\n0.000000 0.000000 0.000000 C\n0.500000 0.000000 0.500000 C\n",
"nsites": 27,
"nelements": 3,
"elements": [
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"Mn",
"C"
],
"chemical_system": "C-Mn-Nd",
"density": 7.985903234286994,
"density_atomic": 0.08469410589058332,
"volume": 318.7943212350741,
"volume_molar": 7.110460281356567,
"formula_full": "Nd2 Mn22 C3",
"formula_reduced": "Nd2Mn22C3",
"formula_anonymous": "A2B3C22",
"energy": -239.49276766,
"energy_per_atom": -8.870102505925926,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -239.49276766,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 1.1659285,
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"updated_at": "2021-11-28T01:35:49.258000Z",
"spacegroup": 12
},
{
"id": "mp-1041934",
"created_at": "2022-09-04T14:42:29.305424Z",
"structure_string": "Zn2 Mo4 O8\n1.0\n-3.014042 3.079316 4.813564\n3.014042 -3.079316 4.813564\n3.014042 3.079316 -4.813564\nZn Mo O\n2 4 8\ndirect\n0.000000 0.500000 0.000000 Zn\n0.000000 0.000000 0.500000 Zn\n0.620698 0.870698 0.750000 Mo\n0.379302 0.129302 0.250000 Mo\n0.000000 0.500000 0.500000 Mo\n0.500000 0.500000 0.000000 Mo\n0.775338 0.275982 0.499356 O\n0.224710 0.726405 0.001694 O\n0.276627 0.275982 0.000644 O\n0.224710 0.223016 0.498306 O\n0.775290 0.776984 0.501694 O\n0.775290 0.273595 0.998306 O\n0.723373 0.724018 0.999356 O\n0.224662 0.724018 0.500644 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
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"Mo",
"O"
],
"chemical_system": "Mo-O-Zn",
"density": 5.970922106187237,
"density_atomic": 0.07834255578046828,
"volume": 178.70236502407244,
"volume_molar": 7.686934259427607,
"formula_full": "Zn2 Mo4 O8",
"formula_reduced": "Zn(MoO2)2",
"formula_anonymous": "AB2C4",
"energy": -107.56099799,
"energy_per_atom": -7.682928427857143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -89.25699799,
"band_gap": 0.0,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 11.9999262,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:52.356000Z",
"spacegroup": 74
}
]
}