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{
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{
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{
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"structure_string": "Tb3 Se1\n1.0\n4.692315 0.000000 0.000000\n0.000000 4.692315 0.000000\n0.000000 0.000000 4.692315\nTb Se\n3 1\ndirect\n0.000000 0.500000 0.500000 Tb\n0.500000 0.000000 0.500000 Tb\n0.500000 0.500000 0.000000 Tb\n0.000000 0.000000 0.000000 Se\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": "Li6 Co6 Sb2 O16\n1.0\n5.253293 -1.596415 2.573356\n1.687649 -2.630253 -5.128373\n3.567674 7.408767 -2.610854\nLi Co Sb O\n6 6 2 16\ndirect\n0.500011 0.999992 0.999999 Li\n0.999990 0.500004 0.500003 Li\n0.750311 0.249636 0.750401 Li\n0.249690 0.750366 0.249601 Li\n0.251601 0.249150 0.249460 Li\n0.748396 0.750848 0.750543 Li\n0.999999 0.499999 0.000000 Co\n0.499999 0.000003 0.500003 Co\n0.750561 0.251576 0.250354 Co\n0.249432 0.748418 0.749643 Co\n0.252145 0.247285 0.748640 Co\n0.747863 0.752711 0.251358 Co\n0.000016 0.999995 0.999996 Sb\n0.499991 0.500005 0.499998 Sb\n0.535223 0.000541 0.251162 O\n0.039191 0.499401 0.755352 O\n0.464779 0.999459 0.748842 O\n0.960803 0.500601 0.244648 O\n0.505641 0.499736 0.266428 O\n0.007132 0.998567 0.765975 O\n0.992873 0.001433 0.234031 O\n0.494353 0.500264 0.733564 O\n0.268247 0.263230 0.506706 O\n0.770290 0.761492 0.007105 O\n0.229719 0.238513 0.992898 O\n0.731743 0.736773 0.493290 O\n0.769947 0.237685 0.006329 O\n0.268955 0.736631 0.506588 O\n0.731040 0.263376 0.493411 O\n0.230063 0.762308 0.993674 O\n",
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"nelements": 4,
"elements": [
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],
"chemical_system": "Co-Li-O-Sb",
"density": 4.729180118963845,
"density_atomic": 0.09548905641001763,
"volume": 314.17212744446743,
"volume_molar": 6.306629247797473,
"formula_full": "Li6 Co6 Sb2 O16",
"formula_reduced": "Li3Co3SbO8",
"formula_anonymous": "AB3C3D8",
"energy": -193.1457774,
"energy_per_atom": -6.43819258,
"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -172.3257774,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:35:10.358000Z",
"spacegroup": 12
},
{
"id": "mp-1111655",
"created_at": "2022-09-04T14:41:02.360066Z",
"structure_string": "Rb2 Ag1 As1 Cl6\n1.0\n0.000000 5.232068 5.232068\n5.232068 0.000000 5.232068\n5.232068 5.232068 0.000000\nRb Ag As Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Ag\n0.000000 0.000000 0.000000 As\n0.759162 0.240838 0.240838 Cl\n0.240838 0.240838 0.759162 Cl\n0.240838 0.759162 0.759162 Cl\n0.240838 0.759162 0.240838 Cl\n0.759162 0.240838 0.759162 Cl\n0.759162 0.759162 0.240838 Cl\n",
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"elements": [
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"As",
"Cl"
],
"chemical_system": "Ag-As-Cl-Rb",
"density": 3.283639591315527,
"density_atomic": 0.03491000130082658,
"volume": 286.45086300134926,
"volume_molar": 17.250474178176013,
"formula_full": "Rb2 Ag1 As1 Cl6",
"formula_reduced": "Rb2AgAsCl6",
"formula_anonymous": "ABC2D6",
"energy": -35.92372869,
"energy_per_atom": -3.5923728689999996,
"energy_above_hull": null,
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"energy_uncorrected": -32.23972869,
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"updated_at": "2021-11-28T01:35:09.835000Z",
"spacegroup": 225
},
{
"id": "mp-1036562",
"created_at": "2022-09-04T14:41:02.364628Z",
"structure_string": "Cs1 Mg14 Mn1 O16\n1.0\n4.374062 0.000000 0.000000\n0.000000 8.835202 0.000000\n0.000000 0.000000 8.934575\nCs Mg Mn O\n1 14 1 16\ndirect\n0.000000 0.000000 0.500000 Cs\n0.000000 0.500000 0.000000 Mg\n0.000000 0.000000 0.000000 Mg\n0.500000 0.264562 0.500000 Mg\n0.500000 0.735438 0.500000 Mg\n0.500000 0.252584 0.000000 Mg\n0.500000 0.747416 0.000000 Mg\n0.500000 0.500000 0.243323 Mg\n0.500000 0.000000 0.230729 Mg\n0.500000 0.500000 0.756677 Mg\n0.500000 0.000000 0.769271 Mg\n0.000000 0.254454 0.239004 Mg\n0.000000 0.745546 0.239004 Mg\n0.000000 0.254454 0.760996 Mg\n0.000000 0.745546 0.760996 Mg\n0.000000 0.500000 0.500000 Mn\n0.000000 0.500000 0.235098 O\n0.000000 0.000000 0.213905 O\n0.000000 0.500000 0.764902 O\n0.000000 0.000000 0.786095 O\n0.500000 0.250053 0.250638 O\n0.500000 0.749947 0.250638 O\n0.500000 0.250053 0.749362 O\n0.500000 0.749947 0.749362 O\n0.500000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.000000 O\n0.000000 0.283440 0.500000 O\n0.000000 0.716560 0.500000 O\n0.000000 0.257015 0.000000 O\n0.000000 0.742985 0.000000 O\n",
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"elements": [
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"Mn",
"O"
],
"chemical_system": "Cs-Mg-Mn-O",
"density": 3.770920642956792,
"density_atomic": 0.09267757501751349,
"volume": 345.28309565666655,
"volume_molar": 6.497948137790595,
"formula_full": "Cs1 Mg14 Mn1 O16",
"formula_reduced": "CsMg14MnO16",
"formula_anonymous": "ABC14D16",
"energy": -196.73120325,
"energy_per_atom": -6.1478501015625,
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"updated_at": "2021-11-28T01:35:09.002000Z",
"spacegroup": 47
}
]
}