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{
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{
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{
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{
"id": "mp-772516",
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"structure_string": "Li8 Co8 P8 O32\n1.0\n5.121292 0.000000 0.000000\n0.000000 8.638736 0.000000\n0.000000 0.999258 15.426519\nLi Co P O\n8 8 8 32\ndirect\n0.757474 0.796765 0.001719 Li\n0.230555 0.376415 0.742324 Li\n0.730555 0.623585 0.757676 Li\n0.257474 0.203235 0.498281 Li\n0.742526 0.796765 0.501719 Li\n0.269445 0.376415 0.242324 Li\n0.769445 0.623585 0.257676 Li\n0.242526 0.203235 0.998281 Li\n0.703284 0.431098 0.917176 Co\n0.259039 0.909985 0.847498 Co\n0.759039 0.090015 0.652502 Co\n0.203284 0.568902 0.582824 Co\n0.796716 0.431098 0.417176 Co\n0.240961 0.909985 0.347498 Co\n0.740961 0.090015 0.152502 Co\n0.296716 0.568902 0.082824 Co\n0.207589 0.565684 0.891530 P\n0.750662 0.095072 0.867488 P\n0.250662 0.904928 0.632512 P\n0.707589 0.434316 0.608470 P\n0.292411 0.565684 0.391530 P\n0.749338 0.095072 0.367488 P\n0.249338 0.904928 0.132512 P\n0.792411 0.434316 0.108470 P\n0.250293 0.454363 0.974281 O\n0.615703 0.212824 0.925194 O\n0.101630 0.724619 0.913691 O\n0.011875 0.484557 0.831618 O\n0.478091 0.579596 0.846358 O\n0.048489 0.086732 0.888966 O\n0.624353 0.932802 0.889256 O\n0.701174 0.150177 0.771468 O\n0.201174 0.849823 0.728532 O\n0.124353 0.067198 0.610744 O\n0.548489 0.913268 0.611034 O\n0.978091 0.420404 0.653642 O\n0.511875 0.515443 0.668382 O\n0.601630 0.275381 0.586309 O\n0.115703 0.787176 0.574806 O\n0.750293 0.545637 0.525719 O\n0.249707 0.454363 0.474281 O\n0.884297 0.212824 0.425194 O\n0.398370 0.724619 0.413691 O\n0.488125 0.484557 0.331618 O\n0.021909 0.579596 0.346358 O\n0.451511 0.086732 0.388966 O\n0.875647 0.932802 0.389256 O\n0.798826 0.150177 0.271468 O\n0.298826 0.849823 0.228532 O\n0.375647 0.067198 0.110744 O\n0.951511 0.913268 0.111034 O\n0.521909 0.420404 0.153642 O\n0.988125 0.515443 0.168382 O\n0.898370 0.275381 0.086309 O\n0.384297 0.787176 0.074806 O\n0.749707 0.545637 0.025719 O\n",
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"formula_full": "Li8 Co8 P8 O32",
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{
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{
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{
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{
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"id": "mp-1044507",
"created_at": "2022-09-04T14:39:30.218724Z",
"structure_string": "Pr2 Zn2 Bi4 O12\n1.0\n5.715399 0.000000 0.000000\n0.000000 6.495969 0.000000\n0.000000 0.000000 8.635236\nPr Zn Bi O\n2 2 4 12\ndirect\n0.039025 0.666184 0.000000 Pr\n0.539025 0.333816 0.500000 Pr\n0.528952 0.402161 0.000000 Zn\n0.028952 0.597839 0.500000 Zn\n0.006864 0.218612 0.758322 Bi\n0.006864 0.218612 0.241678 Bi\n0.506864 0.781388 0.258322 Bi\n0.506864 0.781388 0.741678 Bi\n0.130531 0.267076 0.500000 O\n0.160579 0.913794 0.814708 O\n0.160579 0.913794 0.185292 O\n0.307268 0.457696 0.173357 O\n0.307268 0.457696 0.826643 O\n0.352794 0.690649 0.500000 O\n0.630531 0.732924 0.000000 O\n0.660579 0.086206 0.685292 O\n0.660579 0.086206 0.314708 O\n0.807268 0.542304 0.673357 O\n0.807268 0.542304 0.326643 O\n0.852794 0.309351 0.000000 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Pr",
"Zn",
"Bi",
"O"
],
"chemical_system": "Bi-O-Pr-Zn",
"density": 7.461257550238203,
"density_atomic": 0.06238286067122251,
"volume": 320.60087954937416,
"volume_molar": 9.653518122130684,
"formula_full": "Pr2 Zn2 Bi4 O12",
"formula_reduced": "PrZn(BiO3)2",
"formula_anonymous": "ABC2D6",
"energy": -128.81966997,
"energy_per_atom": -6.4409834985000005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -120.57566997,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 7.08e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:39.862000Z",
"spacegroup": 31
},
{
"id": "mp-8372",
"created_at": "2022-09-04T14:39:30.218431Z",
"structure_string": "Ca1 Si2\n1.0\n1.943923 -3.366973 0.000000\n1.943923 3.366973 0.000000\n0.000000 0.000000 4.945960\nCa Si\n1 2\ndirect\n0.000000 0.000000 0.000000 Ca\n0.666667 0.333333 0.586667 Si\n0.333333 0.666667 0.413333 Si\n",
"nsites": 3,
"nelements": 2,
"elements": [
"Ca",
"Si"
],
"chemical_system": "Ca-Si",
"density": 2.468573349438119,
"density_atomic": 0.04633636565108757,
"volume": 64.74396422434107,
"volume_molar": 12.996575530646206,
"formula_full": "Ca1 Si2",
"formula_reduced": "CaSi2",
"formula_anonymous": "AB2",
"energy": -13.80929889,
"energy_per_atom": -4.60309963,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -13.95129889,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005201,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:26.158000Z",
"spacegroup": 164
}
]
}