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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": "Mg14 V1 C1 O16\n1.0\n8.484757 0.000000 0.000000\n0.000000 8.781570 0.000000\n0.000000 0.000000 4.201549\nMg V C O\n14 1 1 16\ndirect\n0.500000 0.000000 0.000000 Mg\n0.500000 0.500000 0.000000 Mg\n0.000000 0.260132 0.500000 Mg\n0.000000 0.739868 0.500000 Mg\n0.500000 0.251817 0.500000 Mg\n0.500000 0.748183 0.500000 Mg\n0.252651 0.000000 0.500000 Mg\n0.246127 0.500000 0.500000 Mg\n0.747349 0.000000 0.500000 Mg\n0.753873 0.500000 0.500000 Mg\n0.246717 0.255771 0.000000 Mg\n0.246717 0.744229 0.000000 Mg\n0.753283 0.255771 0.000000 Mg\n0.753283 0.744229 0.000000 Mg\n0.000000 0.000000 0.000000 V\n0.000000 0.500000 0.000000 C\n0.251377 0.000000 0.000000 O\n0.256066 0.500000 0.000000 O\n0.748623 0.000000 0.000000 O\n0.743934 0.500000 0.000000 O\n0.247487 0.251090 0.500000 O\n0.247487 0.748910 0.500000 O\n0.752513 0.251090 0.500000 O\n0.752513 0.748910 0.500000 O\n0.000000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n0.000000 0.220899 0.000000 O\n0.000000 0.779101 0.000000 O\n0.500000 0.248898 0.000000 O\n0.500000 0.751102 0.000000 O\n",
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{
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"structure_string": "K2 Mn1 F4\n1.0\n-2.125101 2.125101 6.729792\n2.125101 -2.125101 6.729792\n2.125101 2.125101 -6.729792\nK Mn F\n2 1 4\ndirect\n0.353736 0.353736 0.000000 K\n0.646264 0.646264 0.000000 K\n0.000000 0.000000 0.000000 Mn\n0.158897 0.158897 0.000000 F\n0.841103 0.841103 0.000000 F\n0.500000 0.000000 0.500000 F\n0.000000 0.500000 0.500000 F\n",
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{
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{
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{
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{
"id": "mp-1043529",
"created_at": "2022-09-04T14:46:11.977363Z",
"structure_string": "Mg2 Mn6 P8 O28\n1.0\n7.632829 0.000000 0.000000\n0.000000 7.538930 0.000000\n0.000000 3.704383 9.014519\nMg Mn P O\n2 6 8 28\ndirect\n0.000000 0.500000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.120960 0.806804 0.527242 Mn\n0.620960 0.193196 0.972758 Mn\n0.879040 0.193196 0.472758 Mn\n0.379040 0.806804 0.027242 Mn\n0.000000 0.000000 0.000000 Mn\n0.500000 0.000000 0.500000 Mn\n0.918700 0.407632 0.706281 P\n0.418700 0.592368 0.793719 P\n0.081300 0.592368 0.293719 P\n0.581300 0.407632 0.206281 P\n0.208953 0.141859 0.684758 P\n0.708953 0.858141 0.815242 P\n0.791047 0.858141 0.315242 P\n0.291047 0.141859 0.184758 P\n0.380997 0.212196 0.599897 O\n0.880997 0.787804 0.900103 O\n0.619003 0.787804 0.400103 O\n0.119003 0.212196 0.099897 O\n0.380965 0.719370 0.627875 O\n0.880965 0.280630 0.872125 O\n0.619035 0.280630 0.372125 O\n0.119035 0.719370 0.127875 O\n0.781434 0.385224 0.599889 O\n0.281434 0.614776 0.900111 O\n0.218566 0.614776 0.400111 O\n0.718566 0.385224 0.099889 O\n0.104086 0.334905 0.666339 O\n0.604086 0.665095 0.833661 O\n0.895914 0.665095 0.333661 O\n0.395914 0.334905 0.166339 O\n0.537036 0.608259 0.196641 O\n0.037036 0.391741 0.303359 O\n0.462964 0.391741 0.803359 O\n0.962964 0.608259 0.696641 O\n0.779890 0.972537 0.147946 O\n0.279890 0.027463 0.352054 O\n0.220110 0.027463 0.852054 O\n0.720110 0.972537 0.647946 O\n0.404483 0.038193 0.108460 O\n0.904483 0.961807 0.391540 O\n0.595517 0.961807 0.891540 O\n0.095517 0.038193 0.608460 O\n",
"nsites": 44,
"nelements": 4,
"elements": [
"Mg",
"Mn",
"P",
"O"
],
"chemical_system": "Mg-Mn-O-P",
"density": 3.4381138478737707,
"density_atomic": 0.08482324333833786,
"volume": 518.7257438918651,
"volume_molar": 7.099635103528459,
"formula_full": "Mg2 Mn6 P8 O28",
"formula_reduced": "MgMn3(P2O7)2",
"formula_anonymous": "AB3C4D14",
"energy": -355.31819104,
"energy_per_atom": -8.075413432727272,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -326.07419104,
"band_gap": 3.4299,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 30.003726,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:29.307000Z",
"spacegroup": 14
},
{
"id": "mp-770522",
"created_at": "2022-09-04T14:46:12.084713Z",
"structure_string": "Li8 Al4 V4 O16\n1.0\n5.087711 0.000000 0.000000\n0.000000 6.491372 0.000000\n0.000000 0.000000 11.070090\nLi Al V O\n8 4 4 16\ndirect\n0.244436 0.869003 0.080823 Li\n0.690607 0.117302 0.163630 Li\n0.190607 0.617302 0.336370 Li\n0.744436 0.369003 0.419177 Li\n0.255564 0.869003 0.580823 Li\n0.809393 0.117302 0.663630 Li\n0.309393 0.617302 0.836370 Li\n0.755564 0.369003 0.919177 Li\n0.184264 0.366493 0.085305 Al\n0.684264 0.866493 0.414695 Al\n0.315736 0.366493 0.585305 Al\n0.815736 0.866493 0.914695 Al\n0.688497 0.619595 0.168234 V\n0.188497 0.119595 0.331766 V\n0.811503 0.619595 0.668234 V\n0.311503 0.119595 0.831766 V\n0.746858 0.860685 0.071487 O\n0.833084 0.375001 0.094689 O\n0.303722 0.592559 0.158598 O\n0.293658 0.141456 0.163372 O\n0.793658 0.641456 0.336628 O\n0.803722 0.092559 0.341402 O\n0.333084 0.875001 0.405311 O\n0.246858 0.360685 0.428513 O\n0.753142 0.860685 0.571487 O\n0.666916 0.375001 0.594689 O\n0.196278 0.592559 0.658598 O\n0.206342 0.141456 0.663372 O\n0.706342 0.641456 0.836628 O\n0.696278 0.092559 0.841402 O\n0.166916 0.875001 0.905311 O\n0.253142 0.360685 0.928513 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Al",
"V",
"O"
],
"chemical_system": "Al-Li-O-V",
"density": 2.83056944120179,
"density_atomic": 0.08752656702060493,
"volume": 365.6032801157021,
"volume_molar": 6.88035754742021,
"formula_full": "Li8 Al4 V4 O16",
"formula_reduced": "Li2AlVO4",
"formula_anonymous": "ABC2D4",
"energy": -232.02995124,
"energy_per_atom": -7.25093597625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -214.23795124,
"band_gap": 2.5024,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0021753,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:24.059000Z",
"spacegroup": 33
}
]
}