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{
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{
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{
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"structure_string": "La2 Ti3 Ag1 O9\n1.0\n2.783795 -4.821675 0.000000\n2.783795 4.821675 0.000000\n0.000000 0.000000 6.803946\nLa Ti Ag O\n2 3 1 9\ndirect\n0.666667 0.333333 0.326694 La\n0.333333 0.666667 0.673306 La\n0.000000 0.000000 0.500000 Ti\n0.666667 0.333333 0.837362 Ti\n0.333333 0.666667 0.162638 Ti\n0.000000 0.000000 0.000000 Ag\n0.828060 0.171940 0.655486 O\n0.500000 0.500000 0.000000 O\n0.171940 0.828060 0.344514 O\n0.656121 0.828060 0.344514 O\n0.343879 0.171940 0.655486 O\n0.000000 0.500000 0.000000 O\n0.828060 0.656121 0.655486 O\n0.500000 0.000000 0.000000 O\n0.171940 0.343879 0.344514 O\n",
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{
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{
"id": "mp-1208247",
"created_at": "2022-09-04T14:47:17.872850Z",
"structure_string": "Tl8 S8 O12\n1.0\n6.316860 0.000000 0.000000\n0.000000 8.835068 0.000000\n0.000000 0.000000 10.798505\nTl S O\n8 8 12\ndirect\n0.250000 0.653193 0.604939 Tl\n0.750000 0.346807 0.395061 Tl\n0.750000 0.846807 0.104939 Tl\n0.250000 0.153193 0.895061 Tl\n0.250000 0.482462 0.184483 Tl\n0.750000 0.517538 0.815517 Tl\n0.750000 0.017538 0.684483 Tl\n0.250000 0.982462 0.315517 Tl\n0.250000 0.531732 0.886513 S\n0.750000 0.468268 0.113487 S\n0.750000 0.968268 0.386513 S\n0.250000 0.031732 0.613487 S\n0.250000 0.756821 0.935120 S\n0.750000 0.243179 0.064880 S\n0.750000 0.743179 0.435120 S\n0.250000 0.256821 0.564880 S\n0.250000 0.767949 0.073214 O\n0.750000 0.232051 0.926786 O\n0.750000 0.732051 0.573214 O\n0.250000 0.267949 0.426786 O\n0.055574 0.826089 0.882759 O\n0.944426 0.173911 0.117241 O\n0.944426 0.673911 0.382759 O\n0.555574 0.173911 0.117241 O\n0.055574 0.326089 0.617241 O\n0.444426 0.826089 0.882759 O\n0.444426 0.326089 0.617241 O\n0.555574 0.673911 0.382759 O\n",
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{
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{
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{
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{
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"updated_at": "2021-11-28T01:38:02.250000Z",
"spacegroup": 187
},
{
"id": "mp-1213987",
"created_at": "2022-09-04T14:47:01.784015Z",
"structure_string": "Ca2 Cd2 P4 O14\n1.0\n6.731044 0.000000 0.000000\n0.318754 6.756024 0.000000\n0.682246 2.760808 6.146112\nCa Cd P O\n2 2 4 14\ndirect\n0.877644 0.687479 0.263860 Ca\n0.122356 0.312521 0.736140 Ca\n0.350985 0.741021 0.888702 Cd\n0.649015 0.258979 0.111298 Cd\n0.852259 0.769509 0.761676 P\n0.147741 0.230491 0.238324 P\n0.368479 0.810256 0.365194 P\n0.631521 0.189744 0.634806 P\n0.011747 0.835192 0.870684 O\n0.988253 0.164808 0.129316 O\n0.742932 0.983328 0.599794 O\n0.257068 0.016672 0.400206 O\n0.579247 0.891175 0.259240 O\n0.420753 0.108825 0.740760 O\n0.933910 0.654185 0.619432 O\n0.066090 0.345815 0.380568 O\n0.690595 0.640171 0.945524 O\n0.309405 0.359829 0.054476 O\n0.755679 0.242905 0.782659 O\n0.244321 0.757095 0.217341 O\n0.366042 0.635108 0.598147 O\n0.633958 0.364892 0.401853 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
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"Cd",
"P",
"O"
],
"chemical_system": "Ca-Cd-O-P",
"density": 3.8788069651246273,
"density_atomic": 0.07871338650339453,
"volume": 279.49502590707675,
"volume_molar": 7.650719944237558,
"formula_full": "Ca2 Cd2 P4 O14",
"formula_reduced": "CaCdP2O7",
"formula_anonymous": "ABC2D7",
"energy": -158.09116545,
"energy_per_atom": -7.1859620659090915,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -148.47316545,
"band_gap": 3.8448,
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"total_magnetization": 0.0012372,
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"updated_at": "2021-11-28T01:37:51.996000Z",
"spacegroup": 2
},
{
"id": "mp-1101801",
"created_at": "2022-09-04T14:47:01.496455Z",
"structure_string": "Ba2 Y2 Cu2 Se6\n1.0\n2.095801 -7.072599 0.000000\n2.095801 7.072599 0.000000\n0.000000 0.000000 10.700693\nBa Y Cu Se\n2 2 2 6\ndirect\n0.252536 0.747464 0.250000 Ba\n0.747464 0.252536 0.750000 Ba\n0.000000 0.000000 0.500000 Y\n0.000000 0.000000 0.000000 Y\n0.532992 0.467008 0.250000 Cu\n0.467008 0.532992 0.750000 Cu\n0.633953 0.366047 0.439483 Se\n0.366047 0.633953 0.560517 Se\n0.633953 0.366047 0.060517 Se\n0.366047 0.633953 0.939483 Se\n0.931419 0.068581 0.250000 Se\n0.068581 0.931419 0.750000 Se\n",
"nsites": 12,
"nelements": 4,
"elements": [
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"Y",
"Cu",
"Se"
],
"chemical_system": "Ba-Cu-Se-Y",
"density": 5.513628504190058,
"density_atomic": 0.037827728855659014,
"volume": 317.2276095609373,
"volume_molar": 15.919910981119052,
"formula_full": "Ba2 Y2 Cu2 Se6",
"formula_reduced": "BaYCuSe3",
"formula_anonymous": "ABCD3",
"energy": -67.7472258,
"energy_per_atom": -5.645602149999999,
"energy_above_hull": null,
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"energy_uncorrected": -64.9152258,
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"is_magnetic": false,
"total_magnetization": 0.0002072,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:44.895000Z",
"spacegroup": 63
}
]
}