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{
"id": "mp-28334",
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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": "Ca10 Sn6\n1.0\n-4.064721 4.064721 7.795283\n4.064721 -4.064721 7.795283\n4.064721 4.064721 -7.795283\nCa Sn\n10 6\ndirect\n0.817359 0.317359 0.849128 Ca\n0.182641 0.682641 0.150872 Ca\n0.468231 0.968231 0.150872 Ca\n0.317359 0.468231 0.500000 Ca\n0.031769 0.182641 0.500000 Ca\n0.531769 0.031769 0.849128 Ca\n0.682641 0.531769 0.500000 Ca\n0.968231 0.817359 0.500000 Ca\n0.000000 0.000000 0.000000 Ca\n0.500000 0.500000 0.000000 Ca\n0.125714 0.625714 0.751429 Sn\n0.874286 0.374286 0.248571 Sn\n0.625714 0.874286 0.500000 Sn\n0.374286 0.125714 0.500000 Sn\n0.250000 0.250000 0.000000 Sn\n0.750000 0.750000 0.000000 Sn\n",
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"nelements": 2,
"elements": [
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],
"chemical_system": "Ca-Sn",
"density": 3.5876206023160453,
"density_atomic": 0.031057509190094857,
"volume": 515.1733161235887,
"volume_molar": 19.39028890932643,
"formula_full": "Ca10 Sn6",
"formula_reduced": "Ca5Sn3",
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"energy_uncorrected": -54.44478801,
"band_gap": 0.0,
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"is_magnetic": false,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:38.710000Z",
"spacegroup": 140
},
{
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"created_at": "2022-09-04T14:39:39.108300Z",
"structure_string": "Zr2 Ni12 P7\n1.0\n4.499544 -7.793439 0.000000\n4.499544 7.793439 0.000000\n0.000000 0.000000 3.587385\nZr Ni P\n2 12 7\ndirect\n0.000000 0.000000 0.000000 Zr\n0.333333 0.666667 0.500000 Zr\n0.294233 0.394160 0.000000 Ni\n0.885676 0.461547 0.500000 Ni\n0.099927 0.705767 0.000000 Ni\n0.538453 0.424130 0.500000 Ni\n0.390004 0.175551 0.000000 Ni\n0.785547 0.609996 0.000000 Ni\n0.824449 0.214453 0.000000 Ni\n0.231969 0.945483 0.500000 Ni\n0.054517 0.286486 0.500000 Ni\n0.713514 0.768031 0.500000 Ni\n0.575870 0.114324 0.500000 Ni\n0.605840 0.900073 0.000000 Ni\n0.666667 0.333333 0.000000 P\n0.079516 0.452599 0.000000 P\n0.255824 0.213462 0.500000 P\n0.786538 0.042362 0.500000 P\n0.957638 0.744176 0.500000 P\n0.547401 0.626917 0.000000 P\n0.373083 0.920484 0.000000 P\n",
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"elements": [
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"chemical_system": "Ni-P-Zr",
"density": 7.283654083205221,
"density_atomic": 0.08346678156492315,
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"formula_full": "Zr2 Ni12 P7",
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"updated_at": "2021-11-28T01:34:25.676000Z",
"spacegroup": 174
},
{
"id": "mp-866495",
"created_at": "2022-09-04T14:39:39.112627Z",
"structure_string": "Ca4 Sn4 S12\n1.0\n8.111912 0.000000 0.000000\n0.000000 7.874281 0.000000\n0.000000 3.677825 7.878180\nCa Sn S\n4 4 12\ndirect\n0.097364 0.880602 0.356760 Ca\n0.597364 0.119398 0.143240 Ca\n0.902636 0.119398 0.643240 Ca\n0.402636 0.880602 0.856760 Ca\n0.324363 0.388676 0.450348 Sn\n0.824363 0.611324 0.049652 Sn\n0.675637 0.611324 0.549652 Sn\n0.175637 0.388676 0.950348 Sn\n0.568244 0.269709 0.630877 S\n0.068244 0.730291 0.869123 S\n0.431756 0.730291 0.369123 S\n0.931756 0.269709 0.130877 S\n0.387206 0.462600 0.141921 S\n0.887206 0.537400 0.358079 S\n0.612794 0.537400 0.858079 S\n0.112794 0.462600 0.641921 S\n0.279379 0.064426 0.046110 S\n0.779379 0.935574 0.453890 S\n0.720621 0.935574 0.953890 S\n0.220621 0.064426 0.546110 S\n",
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"elements": [
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"chemical_system": "Ca-S-Sn",
"density": 3.3655827759692025,
"density_atomic": 0.03974385198880371,
"volume": 503.22248597428916,
"volume_molar": 15.152383220671474,
"formula_full": "Ca4 Sn4 S12",
"formula_reduced": "CaSnS3",
"formula_anonymous": "ABC3",
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"updated_at": "2021-11-28T01:34:23.677000Z",
"spacegroup": 14
}
]
}