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{
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{
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"structure_string": "Li4 Mn4 P16 O48\n1.0\n13.333340 0.000000 0.000000\n0.000000 8.348652 0.000000\n0.000000 0.000000 9.536040\nLi Mn P O\n4 4 16 48\ndirect\n0.000000 0.610087 0.250000 Li\n0.000000 0.389913 0.750000 Li\n0.500000 0.110087 0.250000 Li\n0.500000 0.889913 0.750000 Li\n0.000000 0.006213 0.750000 Mn\n0.000000 0.993787 0.250000 Mn\n0.500000 0.493787 0.250000 Mn\n0.500000 0.506213 0.750000 Mn\n0.140341 0.177581 0.504975 P\n0.140341 0.822419 0.004975 P\n0.152387 0.462859 0.009785 P\n0.152387 0.537141 0.509785 P\n0.347613 0.037141 0.509785 P\n0.347613 0.962859 0.009785 P\n0.359659 0.322419 0.004975 P\n0.359659 0.677581 0.504975 P\n0.640341 0.322419 0.495025 P\n0.640341 0.677581 0.995025 P\n0.652387 0.037141 0.990215 P\n0.652387 0.962859 0.490215 P\n0.847613 0.462859 0.490215 P\n0.847613 0.537141 0.990215 P\n0.859659 0.177581 0.995025 P\n0.859659 0.822419 0.495025 P\n0.066739 0.179739 0.624691 O\n0.066739 0.820261 0.124691 O\n0.079762 0.546316 0.629824 O\n0.079762 0.453684 0.129824 O\n0.108582 0.098233 0.370742 O\n0.108582 0.901767 0.870742 O\n0.123436 0.628397 0.379944 O\n0.123436 0.371603 0.879944 O\n0.178462 0.354453 0.469078 O\n0.178462 0.645547 0.969078 O\n0.239701 0.095040 0.566574 O\n0.239701 0.904960 0.066574 O\n0.260299 0.404960 0.066574 O\n0.260299 0.595040 0.566574 O\n0.321538 0.145547 0.969078 O\n0.321538 0.854453 0.469078 O\n0.376564 0.128397 0.379944 O\n0.376564 0.871603 0.879944 O\n0.391418 0.598233 0.370742 O\n0.391418 0.401767 0.870742 O\n0.420238 0.046316 0.629824 O\n0.420238 0.953684 0.129824 O\n0.433261 0.679739 0.624691 O\n0.433261 0.320261 0.124691 O\n0.566739 0.320261 0.375309 O\n0.566739 0.679739 0.875309 O\n0.579762 0.046316 0.870176 O\n0.579762 0.953684 0.370176 O\n0.608582 0.401767 0.629258 O\n0.608582 0.598233 0.129258 O\n0.623436 0.128397 0.120056 O\n0.623436 0.871603 0.620056 O\n0.678462 0.145547 0.530922 O\n0.678462 0.854453 0.030922 O\n0.739701 0.404960 0.433426 O\n0.739701 0.595040 0.933426 O\n0.760299 0.095040 0.933426 O\n0.760299 0.904960 0.433426 O\n0.821538 0.354453 0.030922 O\n0.821538 0.645547 0.530922 O\n0.876564 0.371603 0.620056 O\n0.876564 0.628397 0.120056 O\n0.891418 0.098233 0.129258 O\n0.891418 0.901767 0.629258 O\n0.920238 0.453684 0.370176 O\n0.920238 0.546316 0.870176 O\n0.933261 0.179739 0.875309 O\n0.933261 0.820261 0.375309 O\n",
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"elements": [
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],
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"density": 2.363793894790454,
"density_atomic": 0.0678280169473638,
"volume": 1061.5082563282626,
"volume_molar": 8.878544635431886,
"formula_full": "Li4 Mn4 P16 O48",
"formula_reduced": "LiMn(PO3)4",
"formula_anonymous": "ABC4D12",
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"formation_energy": null,
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"energy_uncorrected": -507.204337,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 23.9813934,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:54.077000Z",
"spacegroup": 60
},
{
"id": "mp-626561",
"created_at": "2022-09-04T14:48:17.350942Z",
"structure_string": "V6 H4 O13\n1.0\n6.098442 1.961335 -1.158733\n-6.098442 1.961335 1.158733\n-0.006349 0.000000 10.425480\nV H O\n6 4 13\ndirect\n0.649860 0.350140 0.997750 V\n0.351909 0.648091 0.003536 V\n0.590222 0.409778 0.609124 V\n0.407134 0.592866 0.365363 V\n0.287043 0.712957 0.632838 V\n0.717835 0.282165 0.386888 V\n0.810386 0.189614 0.876858 H\n0.925283 0.074717 0.495357 H\n0.517413 0.482587 0.804399 H\n0.581809 0.418191 0.194399 H\n0.818788 0.181212 0.973076 O\n0.193077 0.806923 0.005364 O\n0.123406 0.876594 0.616353 O\n0.895121 0.104879 0.400605 O\n0.756932 0.243068 0.595169 O\n0.255303 0.744697 0.415166 O\n0.492125 0.507875 0.003942 O\n0.596471 0.403529 0.802935 O\n0.384046 0.615954 0.199438 O\n0.326145 0.673855 0.799231 O\n0.661792 0.338208 0.199281 O\n0.436221 0.563779 0.581580 O\n0.565766 0.434234 0.421592 O\n",
"nsites": 23,
"nelements": 3,
"elements": [
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"H",
"O"
],
"chemical_system": "H-O-V",
"density": 3.447133494920066,
"density_atomic": 0.09223194351085011,
"volume": 249.3713037424425,
"volume_molar": 6.529343881050885,
"formula_full": "V6 H4 O13",
"formula_reduced": "V6H4O13",
"formula_anonymous": "A4B6C13",
"energy": -180.84329403,
"energy_per_atom": -7.862751914347826,
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"updated_at": "2021-11-28T01:38:46.102000Z",
"spacegroup": 8
}
]
}