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{
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{
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{
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{
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"structure_string": "Al4 Bi4 O12\n1.0\n5.094505 0.000000 0.000000\n0.000000 7.207137 0.000000\n0.000000 3.940961 7.737180\nAl Bi O\n4 4 12\ndirect\n0.740176 0.906543 0.512175 Al\n0.759824 0.906543 0.012175 Al\n0.240176 0.093457 0.987825 Al\n0.259824 0.093457 0.487825 Al\n0.224141 0.709278 0.880863 Bi\n0.275859 0.709278 0.380863 Bi\n0.724141 0.290722 0.619137 Bi\n0.775859 0.290722 0.119137 Bi\n0.545472 0.974364 0.655938 O\n0.074254 0.831724 0.610875 O\n0.954528 0.974364 0.155938 O\n0.645862 0.653466 0.528602 O\n0.425746 0.831724 0.110875 O\n0.145862 0.346534 0.971398 O\n0.854138 0.653466 0.028602 O\n0.574254 0.168276 0.889125 O\n0.354138 0.346534 0.471398 O\n0.045472 0.025636 0.844062 O\n0.925746 0.168276 0.389125 O\n0.454528 0.025636 0.344062 O\n",
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{
"id": "mp-1235298",
"created_at": "2022-09-04T14:46:27.343126Z",
"structure_string": "Li1 Pr2 Pa2 O8\n1.0\n6.468522 -0.034428 4.576166\n3.263456 3.929771 9.081225\n0.042366 -0.019323 6.804305\nLi Pr Pa O\n1 2 2 8\ndirect\n0.257452 0.001490 0.481750 Li\n0.985900 0.999705 0.028586 Pr\n0.748346 0.500232 0.002373 Pr\n0.512083 0.999991 0.975479 Pa\n0.248944 0.500222 0.001917 Pa\n0.368665 0.018981 0.730754 O\n0.144513 0.469151 0.790527 O\n0.368465 0.493567 0.256631 O\n0.881416 0.981293 0.768338 O\n0.144773 0.982173 0.277445 O\n0.595650 0.530110 0.729749 O\n0.881702 0.505892 0.243908 O\n0.595424 0.017193 0.242543 O\n",
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{
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{
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{
"id": "mp-756964",
"created_at": "2022-09-04T14:46:27.363360Z",
"structure_string": "Li4 Fe2 Co3 Te3 O16\n1.0\n6.183921 0.000000 0.000000\n-3.088229 -5.374034 0.000000\n-0.210642 0.013415 -9.721020\nLi Fe Co Te O\n4 2 3 3 16\ndirect\n0.324625 0.664415 0.879088 Li\n0.968586 0.984973 0.987425 Li\n0.979559 0.982125 0.507839 Li\n0.649425 0.335052 0.402240 Li\n0.365734 0.685655 0.509488 Fe\n0.704006 0.332460 0.970846 Fe\n0.662189 0.840771 0.212396 Co\n0.838995 0.663166 0.715672 Co\n0.838775 0.175193 0.711796 Co\n0.164503 0.829626 0.216502 Te\n0.174460 0.340805 0.218823 Te\n0.346792 0.174077 0.714302 Te\n0.194675 0.865815 0.598707 O\n0.029307 0.538695 0.343262 O\n0.317461 0.682862 0.100966 O\n0.005950 0.977266 0.321514 O\n0.026696 0.011966 0.804916 O\n0.190605 0.328855 0.595552 O\n0.462000 0.963262 0.334365 O\n0.478975 0.525677 0.342313 O\n0.309296 0.130082 0.102257 O\n0.674219 0.839882 0.598549 O\n0.499638 0.457027 0.844724 O\n0.501947 0.034859 0.837616 O\n0.649121 0.328962 0.606015 O\n0.857791 0.679528 0.103590 O\n0.966898 0.480193 0.839744 O\n0.817773 0.147048 0.087336 O\n",
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],
"chemical_system": "Co-Fe-Li-O-Te",
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"density_atomic": 0.0866726054728748,
"volume": 323.0547858488335,
"volume_molar": 6.94814783419047,
"formula_full": "Li4 Fe2 Co3 Te3 O16",
"formula_reduced": "Li4Fe2Co3Te3O16",
"formula_anonymous": "A2B3C3D4E16",
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"updated_at": "2021-11-28T01:37:40.050000Z",
"spacegroup": 1
},
{
"id": "mp-557244",
"created_at": "2022-09-04T14:46:27.644249Z",
"structure_string": "Si4 O8\n1.0\n-2.124666 2.332455 7.757171\n2.124666 -2.332455 7.757171\n2.124666 2.332455 -7.757171\nSi O\n4 8\ndirect\n0.187006 0.437006 0.750000 Si\n0.440067 0.690067 0.750000 Si\n0.059933 0.809933 0.250000 Si\n0.312994 0.062994 0.250000 Si\n0.287782 0.608271 0.155058 O\n0.212218 0.367276 0.320490 O\n0.546786 0.891729 0.179510 O\n0.071472 0.750000 0.821472 O\n0.750000 0.592787 0.842787 O\n0.250000 0.907213 0.657213 O\n0.428528 0.250000 0.678528 O\n0.953214 0.132724 0.344942 O\n",
"nsites": 12,
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"elements": [
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],
"chemical_system": "O-Si",
"density": 2.595391012166959,
"density_atomic": 0.07803940467597839,
"volume": 153.76847183578997,
"volume_molar": 7.716794848710189,
"formula_full": "Si4 O8",
"formula_reduced": "SiO2",
"formula_anonymous": "AB2",
"energy": -98.36848972,
"energy_per_atom": -8.197374143333333,
"energy_above_hull": null,
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"energy_uncorrected": -92.87248972,
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"total_magnetization": 0.0,
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"updated_at": "2021-11-28T01:37:42.607000Z",
"spacegroup": 24
},
{
"id": "mp-1234411",
"created_at": "2022-09-04T14:46:28.630150Z",
"structure_string": "Mg1 Fe10 O9 F11\n1.0\n4.928241 -0.270971 0.003430\n-0.273100 4.884517 0.006780\n0.011694 0.023099 15.501178\nMg Fe O F\n1 10 9 11\ndirect\n0.521125 0.019580 0.796972 Mg\n0.996133 0.991679 0.006849 Fe\n0.993981 0.992183 0.204101 Fe\n0.989843 0.986003 0.403607 Fe\n0.034169 0.000324 0.602567 Fe\n0.032208 0.031165 0.795843 Fe\n0.496092 0.490125 0.106075 Fe\n0.491030 0.472128 0.488894 Fe\n0.491671 0.493877 0.298978 Fe\n0.434374 0.524707 0.690994 Fe\n0.483065 0.501034 0.915411 Fe\n0.256040 0.842501 0.706646 O\n0.271707 0.292915 0.013137 O\n0.292444 0.291154 0.204123 O\n0.290374 0.285110 0.396376 O\n0.300969 0.332300 0.592239 O\n0.325617 0.345745 0.801168 O\n0.711481 0.688823 0.009259 O\n0.694731 0.691063 0.203968 O\n0.694370 0.686484 0.399982 O\n0.186551 0.803860 0.106926 F\n0.178903 0.799325 0.302354 F\n0.200314 0.796421 0.493709 F\n0.233953 0.849614 0.898894 F\n0.718353 0.690479 0.600785 F\n0.730312 0.704943 0.794077 F\n0.794914 0.174990 0.106894 F\n0.793070 0.182487 0.496345 F\n0.806326 0.176451 0.302845 F\n0.779965 0.152033 0.896632 F\n0.775914 0.196608 0.705017 F\n",
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"elements": [
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"O",
"F"
],
"chemical_system": "F-Fe-Mg-O",
"density": 4.176963404296244,
"density_atomic": 0.08333391180457686,
"volume": 371.9974177222942,
"volume_molar": 7.2265187480005615,
"formula_full": "Mg1 Fe10 O9 F11",
"formula_reduced": "MgFe10O9F11",
"formula_anonymous": "AB9C10D11",
"energy": -216.2567984,
"energy_per_atom": -6.97602575483871,
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"band_gap": 1.0599,
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"updated_at": "2021-11-28T01:37:37.817000Z",
"spacegroup": 1
}
]
}