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{
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{
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{
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{
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{
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{
"id": "mp-1020180",
"created_at": "2022-09-04T14:44:52.277504Z",
"structure_string": "Na8 Sr4 Mg4 P8 O32\n1.0\n5.335314 0.000000 0.000000\n0.000000 9.241761 0.000000\n0.000000 0.067152 13.692957\nNa Sr Mg P O\n8 4 4 8 32\ndirect\n0.772375 0.916443 0.907326 Na\n0.272375 0.083557 0.592674 Na\n0.227625 0.083557 0.092674 Na\n0.727625 0.916443 0.407326 Na\n0.769831 0.584426 0.589686 Na\n0.269831 0.415574 0.910314 Na\n0.230169 0.415574 0.410314 Na\n0.730169 0.584426 0.089686 Na\n0.806057 0.253550 0.749975 Sr\n0.306057 0.746450 0.750025 Sr\n0.193943 0.746450 0.250025 Sr\n0.693943 0.253550 0.249975 Sr\n0.746845 0.249376 0.500847 Mg\n0.246845 0.750624 0.999153 Mg\n0.253155 0.750624 0.499153 Mg\n0.753155 0.249376 0.000847 Mg\n0.771131 0.917149 0.631738 P\n0.271131 0.082851 0.868262 P\n0.228869 0.082851 0.368262 P\n0.728869 0.917149 0.131738 P\n0.765755 0.581053 0.867333 P\n0.265755 0.418947 0.632667 P\n0.234245 0.418947 0.132667 P\n0.734245 0.581053 0.367333 P\n0.298194 0.923283 0.904291 O\n0.798194 0.076717 0.595709 O\n0.701806 0.076717 0.095709 O\n0.201806 0.923283 0.404291 O\n0.711725 0.912612 0.741242 O\n0.211725 0.087388 0.758758 O\n0.288275 0.087388 0.258758 O\n0.788275 0.912612 0.241242 O\n0.019093 0.834431 0.608311 O\n0.519093 0.165569 0.891689 O\n0.980907 0.165569 0.391689 O\n0.480907 0.834431 0.108311 O\n0.552510 0.845084 0.573771 O\n0.052510 0.154916 0.926229 O\n0.447490 0.154916 0.426229 O\n0.947490 0.845084 0.073771 O\n0.538746 0.650638 0.921953 O\n0.038746 0.349362 0.578047 O\n0.461254 0.349362 0.078047 O\n0.961254 0.650638 0.421953 O\n0.711841 0.578613 0.757298 O\n0.211841 0.421387 0.742702 O\n0.288159 0.421387 0.242702 O\n0.788159 0.578613 0.257298 O\n0.800362 0.423838 0.906988 O\n0.300362 0.576162 0.593012 O\n0.199638 0.576162 0.093012 O\n0.699638 0.423838 0.406988 O\n0.506560 0.330261 0.609108 O\n0.006560 0.669739 0.890892 O\n0.493440 0.669739 0.390892 O\n0.993440 0.330261 0.109108 O\n",
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{
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{
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"structure_string": "Cr4 P8 Pb20 O52\n1.0\n9.621058 0.000000 0.000000\n0.000000 10.493797 0.000000\n0.000000 0.000000 13.712095\nCr P Pb O\n4 8 20 52\ndirect\n0.570547 0.750000 0.000827 Cr\n0.070547 0.250000 0.499173 Cr\n0.429453 0.250000 0.999173 Cr\n0.929453 0.750000 0.500827 Cr\n0.430355 0.966732 0.339996 P\n0.430355 0.533268 0.339996 P\n0.069645 0.966732 0.839996 P\n0.069645 0.533268 0.839996 P\n0.569645 0.033268 0.660004 P\n0.930355 0.466732 0.160004 P\n0.569645 0.466732 0.660004 P\n0.930355 0.033268 0.160004 P\n0.213373 0.943345 0.575841 Pb\n0.296175 0.250000 0.764327 Pb\n0.657744 0.250000 0.220624 Pb\n0.342256 0.750000 0.779376 Pb\n0.157744 0.750000 0.279376 Pb\n0.796175 0.750000 0.735673 Pb\n0.713373 0.056655 0.924159 Pb\n0.213373 0.556655 0.575841 Pb\n0.971217 0.750000 0.023667 Pb\n0.203825 0.250000 0.264327 Pb\n0.028783 0.250000 0.976333 Pb\n0.471217 0.250000 0.476333 Pb\n0.286627 0.943345 0.075841 Pb\n0.713373 0.443345 0.924159 Pb\n0.786627 0.056655 0.424159 Pb\n0.286627 0.556655 0.075841 Pb\n0.842256 0.250000 0.720624 Pb\n0.703825 0.750000 0.235673 Pb\n0.528783 0.750000 0.523667 Pb\n0.786627 0.443345 0.424159 Pb\n0.675102 0.250000 0.387416 O\n0.592391 0.612932 0.671362 O\n0.092391 0.387068 0.828638 O\n0.154605 0.250000 0.606220 O\n0.347691 0.604925 0.258881 O\n0.880185 0.419148 0.057841 O\n0.847691 0.104925 0.241119 O\n0.107184 0.121501 0.433152 O\n0.589435 0.562600 0.331468 O\n0.089435 0.437400 0.168532 O\n0.592391 0.887068 0.671362 O\n0.619815 0.080852 0.557841 O\n0.380185 0.580852 0.442159 O\n0.089435 0.062600 0.168532 O\n0.345395 0.250000 0.106220 O\n0.380185 0.919148 0.442159 O\n0.907609 0.887068 0.171362 O\n0.601523 0.250000 0.020557 O\n0.898477 0.250000 0.520557 O\n0.101523 0.750000 0.479443 O\n0.892816 0.878499 0.566848 O\n0.347691 0.895075 0.258881 O\n0.119815 0.580852 0.942159 O\n0.845395 0.750000 0.393780 O\n0.407609 0.112932 0.328638 O\n0.175102 0.750000 0.112584 O\n0.119815 0.919148 0.942159 O\n0.910565 0.937400 0.831468 O\n0.092391 0.112932 0.828638 O\n0.324898 0.750000 0.612584 O\n0.392816 0.121501 0.933152 O\n0.152309 0.895075 0.758881 O\n0.410565 0.437400 0.668532 O\n0.152309 0.604925 0.758881 O\n0.619815 0.419148 0.557841 O\n0.824898 0.250000 0.887416 O\n0.652309 0.395075 0.741119 O\n0.107184 0.378499 0.433152 O\n0.880185 0.080852 0.057841 O\n0.392816 0.378499 0.933152 O\n0.410565 0.062600 0.668532 O\n0.910565 0.562600 0.831468 O\n0.654605 0.750000 0.893780 O\n0.907609 0.612932 0.171362 O\n0.847691 0.395075 0.241119 O\n0.407609 0.387068 0.328638 O\n0.589435 0.937400 0.331468 O\n0.607184 0.621501 0.066848 O\n0.652309 0.104925 0.741119 O\n0.607184 0.878499 0.066848 O\n0.892816 0.621501 0.566848 O\n0.398477 0.750000 0.979443 O\n",
"nsites": 84,
"nelements": 4,
"elements": [
"Cr",
"P",
"Pb",
"O"
],
"chemical_system": "Cr-O-P-Pb",
"density": 6.515219166859519,
"density_atomic": 0.060676424520881886,
"volume": 1384.3927136987327,
"volume_molar": 9.92500927263351,
"formula_full": "Cr4 P8 Pb20 O52",
"formula_reduced": "CrP2Pb5O13",
"formula_anonymous": "AB2C5D13",
"energy": -589.19843396,
"energy_per_atom": -7.014267070952381,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -545.47843396,
"band_gap": 2.0834,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0035244,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:41.484000Z",
"spacegroup": 62
},
{
"id": "mp-22355",
"created_at": "2022-09-04T14:44:52.453856Z",
"structure_string": "Sr4 In2 Sb2 O12\n1.0\n5.835012 0.000000 0.000000\n0.000000 5.803042 0.000000\n0.000000 5.818662 8.210376\nSr In Sb O\n4 2 2 12\ndirect\n0.032725 0.743086 0.250086 Sr\n0.532725 0.256914 0.249914 Sr\n0.967275 0.256914 0.749914 Sr\n0.467275 0.743086 0.750086 Sr\n0.500000 0.500000 0.500000 In\n0.000000 0.500000 0.000000 In\n0.000000 0.000000 0.500000 Sb\n0.500000 0.000000 0.000000 Sb\n0.723608 0.757898 0.540884 O\n0.703682 0.314444 0.961724 O\n0.479954 0.835477 0.239450 O\n0.276392 0.242102 0.459116 O\n0.296318 0.685556 0.038276 O\n0.979954 0.164523 0.260550 O\n0.520046 0.164523 0.760550 O\n0.020046 0.835477 0.739450 O\n0.776392 0.757898 0.040884 O\n0.796318 0.314444 0.461724 O\n0.223608 0.242102 0.959116 O\n0.203682 0.685556 0.538276 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Sr",
"In",
"Sb",
"O"
],
"chemical_system": "In-O-Sb-Sr",
"density": 6.06629591287356,
"density_atomic": 0.07193984237501336,
"volume": 278.0100614586075,
"volume_molar": 8.371078613999925,
"formula_full": "Sr4 In2 Sb2 O12",
"formula_reduced": "Sr2InSbO6",
"formula_anonymous": "ABC2D6",
"energy": -131.55701335999998,
"energy_per_atom": -6.577850667999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -123.31301336,
"band_gap": 2.0177,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:44.363000Z",
"spacegroup": 14
}
]
}