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{
"id": "mp-774798",
"created_at": "2022-09-04T14:46:25.904198Z",
"structure_string": "Li8 Mn12 Sn4 O32\n1.0\n8.347680 0.000000 0.000000\n0.000000 8.709009 0.000000\n0.000000 0.000000 8.743540\nLi Mn Sn O\n8 12 4 32\ndirect\n0.249789 0.748898 0.746273 Li\n0.000153 0.503749 0.501375 Li\n0.499847 0.496251 0.001375 Li\n0.250211 0.251102 0.246273 Li\n0.750211 0.248898 0.753727 Li\n0.999847 0.003749 0.998625 Li\n0.500153 0.996251 0.498625 Li\n0.749789 0.751102 0.253727 Li\n0.116693 0.627224 0.126739 Mn\n0.866653 0.623996 0.877125 Mn\n0.625073 0.621514 0.628404 Mn\n0.874927 0.378486 0.128404 Mn\n0.633347 0.376004 0.377125 Mn\n0.383307 0.372776 0.626739 Mn\n0.883307 0.127224 0.373261 Mn\n0.133347 0.123996 0.622875 Mn\n0.374927 0.121514 0.871596 Mn\n0.125073 0.878486 0.371596 Mn\n0.366653 0.876004 0.122875 Mn\n0.616693 0.872776 0.873261 Mn\n0.374953 0.624673 0.374433 Sn\n0.125047 0.375327 0.874433 Sn\n0.625047 0.124673 0.125567 Sn\n0.874953 0.875327 0.625567 Sn\n0.127852 0.653140 0.371986 O\n0.350565 0.629496 0.134977 O\n0.634412 0.635214 0.854725 O\n0.099958 0.615809 0.879108 O\n0.856890 0.631667 0.640230 O\n0.884242 0.605150 0.115813 O\n0.622381 0.620996 0.403420 O\n0.393026 0.609233 0.618144 O\n0.106974 0.390767 0.118144 O\n0.877619 0.379004 0.903420 O\n0.615758 0.394850 0.615813 O\n0.643110 0.368333 0.140230 O\n0.400042 0.384191 0.379108 O\n0.865588 0.364786 0.354725 O\n0.149435 0.370504 0.634977 O\n0.372148 0.346860 0.871986 O\n0.872148 0.153140 0.128014 O\n0.649435 0.129496 0.365023 O\n0.365588 0.135214 0.645275 O\n0.900042 0.115809 0.620892 O\n0.143110 0.131667 0.859770 O\n0.115758 0.105150 0.384187 O\n0.377619 0.120996 0.096580 O\n0.606974 0.109233 0.881856 O\n0.893026 0.890767 0.381856 O\n0.122381 0.879004 0.596580 O\n0.384242 0.894850 0.884187 O\n0.356890 0.868333 0.359770 O\n0.599958 0.884191 0.120892 O\n0.134412 0.864786 0.145275 O\n0.850565 0.870504 0.865023 O\n0.627852 0.846860 0.628014 O\n",
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},
{
"id": "mp-1029375",
"created_at": "2022-09-04T14:46:25.928973Z",
"structure_string": "Ba1 C1 N2\n1.0\n5.310687 -2.169985 0.000000\n5.310687 2.169985 0.000000\n4.424016 0.000000 3.652439\nBa C N\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Ba\n0.500000 0.500000 0.500000 C\n0.419793 0.419793 0.419793 N\n0.580207 0.580207 0.580207 N\n",
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},
{
"id": "mp-770932",
"created_at": "2022-09-04T14:46:25.934109Z",
"structure_string": "Li2 Sb2 O6\n1.0\n4.581119 2.683686 0.000000\n-4.581119 2.683686 0.000000\n0.000000 2.114932 4.943817\nLi Sb O\n2 2 6\ndirect\n0.846898 0.846898 0.351606 Li\n0.153102 0.153102 0.648394 Li\n0.668991 0.331009 0.000000 Sb\n0.331009 0.668991 0.000000 Sb\n0.717753 0.717753 0.765929 O\n0.282247 0.282247 0.234071 O\n0.444303 0.088258 0.783695 O\n0.911742 0.555697 0.216305 O\n0.555697 0.911742 0.216305 O\n0.088258 0.444303 0.783695 O\n",
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"volume": 121.56138962649857,
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{
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"created_at": "2022-09-04T14:46:25.941571Z",
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"density": 11.575096081993022,
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"spacegroup": 11
},
{
"id": "mp-555066",
"created_at": "2022-09-04T14:46:25.941115Z",
"structure_string": "Mo6 Pb1 S8\n1.0\n4.705685 -4.634585 0.000000\n4.705685 4.634585 0.000000\n0.141126 0.000000 6.603252\nMo Pb S\n6 1 8\ndirect\n0.436848 0.772514 0.584932 Mo\n0.227486 0.415068 0.563152 Mo\n0.584932 0.436848 0.772514 Mo\n0.563152 0.227486 0.415068 Mo\n0.415068 0.563152 0.227486 Mo\n0.772514 0.584932 0.436848 Mo\n0.000000 0.000000 0.000000 Pb\n0.384735 0.125949 0.740739 S\n0.755261 0.755261 0.755261 S\n0.259261 0.615265 0.874051 S\n0.615265 0.874051 0.259261 S\n0.874051 0.259261 0.615265 S\n0.740739 0.384735 0.125949 S\n0.244739 0.244739 0.244739 S\n0.125949 0.740739 0.384735 S\n",
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"formula_full": "Mo6 Pb1 S8",
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{
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"structure_string": "Si6 As2\n1.0\n2.722649 -4.715767 0.000000\n2.722649 4.715767 0.000000\n0.000000 0.000000 5.034389\nSi As\n6 2\ndirect\n0.161700 0.323401 0.250000 Si\n0.676599 0.838300 0.250000 Si\n0.161700 0.838300 0.250000 Si\n0.838300 0.676599 0.750000 Si\n0.323401 0.161700 0.750000 Si\n0.838300 0.161700 0.750000 Si\n0.333333 0.666667 0.750000 As\n0.666667 0.333333 0.250000 As\n",
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"formula_full": "Si6 As2",
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{
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{
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{
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"structure_string": "Ca1 La4 Ti3 Ru1 O15\n1.0\n2.775693 -4.807641 0.000000\n2.775693 4.807641 0.000000\n0.000000 0.000000 11.117096\nCa La Ti Ru O\n1 4 3 1 15\ndirect\n0.333333 0.666667 0.001504 Ca\n0.666667 0.333333 0.424334 La\n0.000000 0.000000 0.574786 La\n0.666667 0.333333 0.780423 La\n0.000000 0.000000 0.218682 La\n0.333333 0.666667 0.319370 Ti\n0.333333 0.666667 0.680773 Ti\n0.666667 0.333333 0.103096 Ti\n0.000000 0.000000 0.899261 Ru\n0.999123 0.499561 0.203289 O\n0.500439 0.499561 0.203289 O\n0.500439 0.000877 0.203289 O\n0.664867 0.832434 0.795622 O\n0.167566 0.832434 0.795622 O\n0.167566 0.335133 0.795622 O\n0.832197 0.167803 0.001409 O\n0.832197 0.664394 0.001409 O\n0.335606 0.167803 0.001409 O\n0.987073 0.493536 0.601716 O\n0.506464 0.493536 0.601716 O\n0.506464 0.012927 0.601716 O\n0.680098 0.840049 0.397208 O\n0.159951 0.840049 0.397208 O\n0.159951 0.319902 0.397208 O\n",
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"density": 6.046353538735341,
"density_atomic": 0.08088843439956592,
"volume": 296.70496379552617,
"volume_molar": 7.444996067364011,
"formula_full": "Ca1 La4 Ti3 Ru1 O15",
"formula_reduced": "CaLa4Ti3RuO15",
"formula_anonymous": "ABC3D4E15",
"energy": -210.32730289,
"energy_per_atom": -8.763637620416667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -200.02230289,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9985906,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:37.586000Z",
"spacegroup": 156
}
]
}