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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": "Be1 Mo1 Ru2\n1.0\n-4.430381 5.136813 7.261147\n4.430381 -5.136813 7.261147\n4.430381 5.136813 -7.261147\nBe Mo Ru\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Be\n0.000000 0.500000 0.500000 Mo\n0.000000 0.262647 0.262647 Ru\n0.000000 0.737353 0.737353 Ru\n",
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{
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"created_at": "2022-09-04T14:41:13.817118Z",
"structure_string": "Pr8 Ge6 S24\n1.0\n6.256330 -9.781298 0.000000\n6.256330 9.781298 0.000000\n-9.035988 0.000000 7.291528\nPr Ge S\n8 6 24\ndirect\n0.995705 0.995705 0.995705 Pr\n0.495705 0.495705 0.495705 Pr\n0.431792 0.208069 0.971634 Pr\n0.208069 0.971634 0.431792 Pr\n0.971634 0.431792 0.208069 Pr\n0.708069 0.931792 0.471634 Pr\n0.931792 0.471634 0.708069 Pr\n0.471634 0.708069 0.931792 Pr\n0.140487 0.352536 0.965166 Ge\n0.352536 0.965166 0.140487 Ge\n0.965166 0.140487 0.352536 Ge\n0.852536 0.640487 0.465166 Ge\n0.640487 0.465166 0.852536 Ge\n0.465166 0.852536 0.640487 Ge\n0.383849 0.311016 0.779488 S\n0.311016 0.779488 0.383849 S\n0.779488 0.383849 0.311016 S\n0.811016 0.883849 0.279488 S\n0.883849 0.279488 0.811016 S\n0.279488 0.811016 0.883849 S\n0.183705 0.369334 0.183827 S\n0.369334 0.183827 0.183705 S\n0.183827 0.183705 0.369334 S\n0.869334 0.683705 0.683827 S\n0.683705 0.683827 0.869334 S\n0.683827 0.869334 0.683705 S\n0.082734 0.110112 0.793448 S\n0.110112 0.793448 0.082734 S\n0.793448 0.082734 0.110112 S\n0.610112 0.582734 0.293448 S\n0.582734 0.293448 0.610112 S\n0.293448 0.610112 0.582734 S\n0.849605 0.582307 0.126684 S\n0.582307 0.126684 0.849605 S\n0.126684 0.849605 0.582307 S\n0.082307 0.349605 0.626684 S\n0.349605 0.626684 0.082307 S\n0.626684 0.082307 0.349605 S\n",
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{
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{
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{
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"structure_string": "Th6 Au8\n1.0\n4.529172 -6.958902 0.000000\n4.529172 6.958902 0.000000\n-6.162921 0.000000 5.564003\nTh Au\n6 8\ndirect\n0.026163 0.404094 0.283399 Th\n0.404094 0.283399 0.026163 Th\n0.716601 0.973837 0.595906 Th\n0.283399 0.026163 0.404094 Th\n0.595906 0.716601 0.973837 Th\n0.973837 0.595906 0.716601 Th\n0.000000 0.000000 0.000000 Au\n0.500000 0.500000 0.500000 Au\n0.438212 0.932533 0.771092 Au\n0.932533 0.771092 0.438212 Au\n0.228908 0.561788 0.067467 Au\n0.771092 0.438212 0.932533 Au\n0.067467 0.228908 0.561788 Au\n0.561788 0.067467 0.228908 Au\n",
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"elements": [
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"chemical_system": "Au-Th",
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"volume": 350.73320629237895,
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"formula_full": "Th6 Au8",
"formula_reduced": "Th3Au4",
"formula_anonymous": "A3B4",
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"updated_at": "2021-11-28T01:35:39.921000Z",
"spacegroup": 148
},
{
"id": "mp-1203207",
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"structure_string": "Na16 Co24 O48\n1.0\n11.550520 -5.088772 0.000000\n11.550520 5.088772 0.000000\n9.308578 0.000000 8.524112\nNa Co O\n16 24 48\ndirect\n0.915968 0.915968 0.915968 Na\n0.415968 0.415968 0.415968 Na\n0.084032 0.084032 0.084032 Na\n0.584032 0.584032 0.584032 Na\n0.114098 0.385902 0.750000 Na\n0.750000 0.114098 0.385902 Na\n0.385902 0.750000 0.114098 Na\n0.250000 0.885902 0.614098 Na\n0.614098 0.250000 0.885902 Na\n0.885902 0.614098 0.250000 Na\n0.559551 0.940449 0.750000 Na\n0.750000 0.559551 0.940449 Na\n0.940449 0.750000 0.559551 Na\n0.250000 0.440449 0.059551 Na\n0.059551 0.250000 0.440449 Na\n0.440449 0.059551 0.250000 Na\n0.000000 0.000000 0.000000 Co\n0.500000 0.500000 0.500000 Co\n0.669769 0.669769 0.669769 Co\n0.169769 0.169769 0.169769 Co\n0.330231 0.330231 0.330231 Co\n0.830231 0.830231 0.830231 Co\n0.500000 0.500000 0.000000 Co\n0.000000 0.500000 0.500000 Co\n0.500000 0.000000 0.500000 Co\n0.500000 0.000000 0.000000 Co\n0.000000 0.500000 0.000000 Co\n0.000000 0.000000 0.500000 Co\n0.668615 0.168921 0.160787 Co\n0.160787 0.668615 0.168921 Co\n0.168921 0.160787 0.668615 Co\n0.660787 0.668921 0.168615 Co\n0.168615 0.660787 0.668921 Co\n0.668921 0.168615 0.660787 Co\n0.331385 0.831079 0.839213 Co\n0.839213 0.331385 0.831079 Co\n0.831079 0.839213 0.331385 Co\n0.339213 0.331079 0.831385 Co\n0.831385 0.339213 0.331079 Co\n0.331079 0.831385 0.339213 Co\n0.807594 0.129058 0.970200 O\n0.970200 0.807594 0.129058 O\n0.129058 0.970200 0.807594 O\n0.470200 0.629058 0.307594 O\n0.307594 0.470200 0.629058 O\n0.629058 0.307594 0.470200 O\n0.192406 0.870942 0.029800 O\n0.029800 0.192406 0.870942 O\n0.870942 0.029800 0.192406 O\n0.529800 0.370942 0.692406 O\n0.692406 0.529800 0.370942 O\n0.370942 0.692406 0.529800 O\n0.313636 0.628922 0.969716 O\n0.969716 0.313636 0.628922 O\n0.628922 0.969716 0.313636 O\n0.469716 0.128922 0.813636 O\n0.813636 0.469716 0.128922 O\n0.128922 0.813636 0.469716 O\n0.686364 0.371078 0.030284 O\n0.030284 0.686364 0.371078 O\n0.371078 0.030284 0.686364 O\n0.530284 0.871078 0.186364 O\n0.186364 0.530284 0.871078 O\n0.871078 0.186364 0.530284 O\n0.467571 0.308970 0.124075 O\n0.124075 0.467571 0.308970 O\n0.308970 0.124075 0.467571 O\n0.624075 0.808970 0.967571 O\n0.967571 0.624075 0.808970 O\n0.808970 0.967571 0.624075 O\n0.532429 0.691030 0.875925 O\n0.875925 0.532429 0.691030 O\n0.691030 0.875925 0.532429 O\n0.375925 0.191030 0.032429 O\n0.032429 0.375925 0.191030 O\n0.191030 0.032429 0.375925 O\n0.809376 0.629478 0.474088 O\n0.474088 0.809376 0.629478 O\n0.629478 0.474088 0.809376 O\n0.974088 0.129478 0.309376 O\n0.309376 0.974088 0.129478 O\n0.129478 0.309376 0.974088 O\n0.190624 0.370522 0.525912 O\n0.525912 0.190624 0.370522 O\n0.370522 0.525912 0.190624 O\n0.025912 0.870522 0.690624 O\n0.690624 0.025912 0.870522 O\n0.870522 0.690624 0.025912 O\n",
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"elements": [
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"Co",
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],
"chemical_system": "Co-Na-O",
"density": 4.2260086314704095,
"density_atomic": 0.08781910358705419,
"volume": 1002.0598754206877,
"volume_molar": 6.857438204240279,
"formula_full": "Na16 Co24 O48",
"formula_reduced": "Na2(CoO2)3",
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"energy": -556.64558746,
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"updated_at": "2021-11-28T01:35:45.935000Z",
"spacegroup": 167
}
]
}