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{
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{
"id": "mp-768288",
"created_at": "2022-09-04T14:43:06.167568Z",
"structure_string": "Li12 Fe4 S12\n1.0\n12.886749 0.000000 0.000000\n0.000000 6.554565 0.000000\n0.000000 2.897553 6.007304\nLi Fe S\n12 4 12\ndirect\n0.320641 0.940770 0.207296 Li\n0.179359 0.940770 0.707296 Li\n0.282708 0.346462 0.815696 Li\n0.061629 0.303490 0.021866 Li\n0.561629 0.696510 0.478134 Li\n0.782708 0.653538 0.684304 Li\n0.217292 0.346462 0.315696 Li\n0.438371 0.303490 0.521866 Li\n0.938371 0.696510 0.978134 Li\n0.717292 0.653538 0.184304 Li\n0.820641 0.059230 0.292704 Li\n0.679359 0.059230 0.792704 Li\n0.071379 0.687356 0.340131 Fe\n0.428621 0.687356 0.840131 Fe\n0.571379 0.312644 0.159869 Fe\n0.928621 0.312644 0.659869 Fe\n0.645172 0.003170 0.174034 S\n0.380309 0.644354 0.541250 S\n0.610535 0.656208 0.855949 S\n0.854828 0.003170 0.674034 S\n0.119691 0.644354 0.041250 S\n0.889465 0.656208 0.355949 S\n0.110535 0.343792 0.644051 S\n0.880309 0.355646 0.958750 S\n0.145172 0.996830 0.325966 S\n0.389465 0.343792 0.144051 S\n0.619691 0.355646 0.458750 S\n0.354828 0.996830 0.825966 S\n",
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{
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"formula_full": "Li9 Mn2 Co5 O16",
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"energy": -208.75354709,
"energy_per_atom": -6.5235483465625,
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{
"id": "mp-1031768",
"created_at": "2022-09-04T14:43:06.190914Z",
"structure_string": "Ca1 Mg6 Bi1 O8\n1.0\n9.461574 0.000000 0.000000\n-0.000000 4.516600 0.000000\n-0.000000 0.000000 4.516600\nCa Mg Bi O\n1 6 1 8\ndirect\n0.000000 -0.000000 -0.000000 Ca\n0.500000 -0.000000 -0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.281496 -0.000000 0.500000 Mg\n0.718504 0.000000 0.500000 Mg\n0.281496 0.500000 -0.000000 Mg\n0.718504 0.500000 0.000000 Mg\n0.000000 0.500000 0.500000 Bi\n0.269375 -0.000000 -0.000000 O\n0.730625 0.000000 0.000000 O\n0.287643 0.500000 0.500000 O\n0.712357 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",
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"formula_full": "Ca1 Mg6 Bi1 O8",
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{
"id": "mp-1185366",
"created_at": "2022-09-04T14:43:06.195403Z",
"structure_string": "Li1 Mg2 In1\n1.0\n0.000000 3.463742 3.463742\n3.463742 0.000000 3.463742\n3.463742 3.463742 0.000000\nLi Mg In\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Li\n0.250000 0.250000 0.250000 Mg\n0.750000 0.750000 0.750000 Mg\n0.500000 0.500000 0.500000 In\n",
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"updated_at": "2021-11-28T01:36:04.710000Z",
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{
"id": "mp-1186783",
"created_at": "2022-09-04T14:43:06.197079Z",
"structure_string": "Pt3 Cl1\n1.0\n0.000000 3.200410 3.200410\n3.200410 0.000000 3.200410\n3.200410 3.200410 0.000000\nPt Cl\n3 1\ndirect\n0.750000 0.750000 0.750000 Pt\n0.250000 0.250000 0.250000 Pt\n0.500000 0.500000 0.500000 Pt\n0.000000 0.000000 0.000000 Cl\n",
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{
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"structure_string": "V6 O3 F15\n1.0\n5.231821 0.000000 0.000000\n2.585407 4.569182 0.000000\n0.076761 0.128292 13.549748\nV O F\n6 3 15\ndirect\n0.013203 0.003461 0.497606 V\n0.986786 0.995215 0.001093 V\n0.680701 0.667493 0.160929 V\n0.334730 0.314591 0.338381 V\n0.678313 0.665173 0.668676 V\n0.306026 0.353718 0.827414 V\n0.886622 0.751603 0.084092 O\n0.018273 0.567399 0.753910 O\n0.255407 0.104138 0.413933 O\n0.421496 0.577133 0.249804 F\n0.601372 0.989831 0.252912 F\n0.744361 0.932434 0.581848 F\n0.264547 0.663980 0.916731 F\n0.076477 0.677771 0.410986 F\n0.410897 0.990530 0.754101 F\n0.602452 0.393775 0.750968 F\n0.313019 0.927528 0.089901 F\n0.667499 0.274772 0.415086 F\n0.008089 0.399660 0.246285 F\n0.342083 0.734437 0.583988 F\n0.654864 0.082458 0.912459 F\n0.938477 0.334803 0.583570 F\n0.075114 0.260563 0.921325 F\n0.719192 0.337534 0.084003 F\n",
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"elements": [
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{
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{
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{
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"id": "mp-22231",
"created_at": "2022-09-04T14:43:06.247474Z",
"structure_string": "U2 Te6\n1.0\n2.182315 -12.510106 0.000000\n2.182315 12.510106 0.000000\n0.000000 0.000000 4.447458\nU Te\n2 6\ndirect\n0.833938 0.166062 0.750000 U\n0.166062 0.833938 0.250000 U\n0.296043 0.703957 0.250000 Te\n0.926759 0.073241 0.250000 Te\n0.703957 0.296043 0.750000 Te\n0.073241 0.926759 0.750000 Te\n0.573235 0.426765 0.250000 Te\n0.426765 0.573235 0.750000 Te\n",
"nsites": 8,
"nelements": 2,
"elements": [
"U",
"Te"
],
"chemical_system": "Te-U",
"density": 8.490450748962544,
"density_atomic": 0.0329434977786518,
"volume": 242.84003033776813,
"volume_molar": 18.280210560708877,
"formula_full": "U2 Te6",
"formula_reduced": "UTe3",
"formula_anonymous": "AB3",
"energy": -48.18407118,
"energy_per_atom": -6.0230088975,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -45.65207118,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.5740113,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:00.131000Z",
"spacegroup": 63
}
]
}