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{
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{
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"formula_full": "K1 Au1 O2",
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"spacegroup": 47
},
{
"id": "mp-1393890",
"created_at": "2022-09-04T14:39:09.053348Z",
"structure_string": "Zn2 Cr2 F10\n1.0\n3.176818 4.285845 0.000000\n-3.176818 4.285845 0.000000\n0.000000 3.268366 6.732339\nZn Cr F\n2 2 10\ndirect\n0.517529 0.482471 0.750000 Zn\n0.482471 0.517529 0.250000 Zn\n0.000000 0.000000 0.000000 Cr\n0.000000 0.000000 0.500000 Cr\n0.095590 0.904410 0.250000 F\n0.904410 0.095590 0.750000 F\n0.220309 0.279755 0.369246 F\n0.720245 0.779691 0.130754 F\n0.712824 0.314332 0.037402 F\n0.685668 0.287176 0.462598 F\n0.287176 0.685668 0.962598 F\n0.314332 0.712824 0.537402 F\n0.279755 0.220309 0.869246 F\n0.779691 0.720245 0.630754 F\n",
"nsites": 14,
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"volume": 183.32629742984037,
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"formula_full": "Zn2 Cr2 F10",
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},
{
"id": "mp-1187224",
"created_at": "2022-09-04T14:39:09.056925Z",
"structure_string": "Sr1 Ce3\n1.0\n5.067023 0.000000 0.000000\n0.000000 5.067023 0.000000\n0.000000 0.000000 5.067023\nSr Ce\n1 3\ndirect\n0.000000 0.000000 0.000000 Sr\n0.000000 0.500000 0.500000 Ce\n0.500000 0.000000 0.500000 Ce\n0.500000 0.500000 0.000000 Ce\n",
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"elements": [
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"density": 6.483758418358687,
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"formula_full": "Sr1 Ce3",
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"updated_at": "2021-11-28T01:34:37.605000Z",
"spacegroup": 221
},
{
"id": "mp-867985",
"created_at": "2022-09-04T14:39:09.059200Z",
"structure_string": "Sm1 Pb1 Au2\n1.0\n0.000000 3.615421 3.615421\n3.615421 0.000000 3.615421\n3.615421 3.615421 0.000000\nSm Pb Au\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Sm\n0.000000 0.000000 0.000000 Pb\n0.250000 0.250000 0.250000 Au\n0.750000 0.750000 0.750000 Au\n",
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"elements": [
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],
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"volume": 94.51628093085652,
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"formula_full": "Sm1 Pb1 Au2",
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"formula_anonymous": "ABC2",
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"updated_at": "2021-11-28T01:34:26.168000Z",
"spacegroup": 225
},
{
"id": "mp-1094456",
"created_at": "2022-09-04T14:39:09.059931Z",
"structure_string": "Mg2 Zn4\n1.0\n1.472128 5.407796 0.000000\n-1.472128 5.407796 0.000000\n0.000000 2.041790 6.470570\nMg Zn\n2 4\ndirect\n0.811911 0.811911 0.645465 Mg\n0.188089 0.188089 0.354535 Mg\n0.132962 0.132962 0.978203 Zn\n0.530729 0.530729 0.704536 Zn\n0.469271 0.469271 0.295464 Zn\n0.867038 0.867038 0.021797 Zn\n",
"nsites": 6,
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"elements": [
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"volume": 103.024000257368,
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"formula_full": "Mg2 Zn4",
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"spacegroup": 12
},
{
"id": "mp-1224819",
"created_at": "2022-09-04T14:39:09.060013Z",
"structure_string": "Ga3 Si1 Ni4\n1.0\n3.233706 -3.285687 0.000000\n3.233706 3.285687 0.000000\n-0.104798 0.000000 4.608862\nGa Si Ni\n3 1 4\ndirect\n0.342674 0.157454 0.653079 Ga\n0.157454 0.653079 0.342674 Ga\n0.653079 0.342674 0.157454 Ga\n0.841461 0.841461 0.841461 Si\n0.134544 0.134544 0.134544 Ni\n0.653628 0.857254 0.359906 Ni\n0.857254 0.359906 0.653628 Ni\n0.359906 0.653628 0.857254 Ni\n",
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],
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"density": 8.0032526750294,
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"formula_full": "Ga3 Si1 Ni4",
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"formula_anonymous": "AB3C4",
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{
"id": "mp-1220017",
"created_at": "2022-09-04T14:39:09.060545Z",
"structure_string": "Nd1 Nb4 O12\n1.0\n3.928255 -3.967743 0.000000\n3.928255 3.967743 0.000000\n0.000000 0.000000 7.957072\nNd Nb O\n1 4 12\ndirect\n0.258148 0.741852 0.000000 Nd\n0.249516 0.247030 0.740936 Nb\n0.752970 0.750484 0.740936 Nb\n0.752970 0.750484 0.259064 Nb\n0.249516 0.247030 0.259064 Nb\n0.210219 0.212859 0.500000 O\n0.787141 0.789781 0.500000 O\n0.012695 0.987305 0.802874 O\n0.012695 0.987305 0.197126 O\n0.282446 0.297347 0.000000 O\n0.702653 0.717554 0.000000 O\n0.489288 0.990369 0.772080 O\n0.009631 0.510712 0.227920 O\n0.489288 0.990369 0.227920 O\n0.009631 0.510712 0.772080 O\n0.493446 0.506554 0.728417 O\n0.493446 0.506554 0.271583 O\n",
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{
"id": "mp-562194",
"created_at": "2022-09-04T14:39:09.060589Z",
"structure_string": "Na16 Co8 P16 O56\n1.0\n7.803243 0.000000 0.000000\n0.000000 10.438010 0.000000\n0.000000 0.000000 15.636929\nNa Co P O\n16 8 16 56\ndirect\n0.666667 0.237074 0.196102 Na\n0.166667 0.762926 0.803898 Na\n0.166667 0.737074 0.303898 Na\n0.666667 0.262926 0.696102 Na\n0.384059 0.250228 0.551587 Na\n0.884059 0.749772 0.448413 Na\n0.884059 0.750228 0.948413 Na\n0.384059 0.249772 0.051587 Na\n0.217764 0.234049 0.273665 Na\n0.717764 0.765951 0.726335 Na\n0.717764 0.734049 0.226335 Na\n0.217764 0.265951 0.773665 Na\n0.827667 0.253404 0.474978 Na\n0.327667 0.746596 0.525022 Na\n0.327667 0.753404 0.025022 Na\n0.827667 0.246596 0.974978 Na\n0.510954 0.995488 0.370838 Co\n0.010954 0.004512 0.629162 Co\n0.010954 0.495488 0.129162 Co\n0.510954 0.504512 0.870838 Co\n0.536794 0.497148 0.380567 Co\n0.036794 0.502852 0.619433 Co\n0.036794 0.997148 0.119433 Co\n0.536794 0.002852 0.880567 Co\n0.887142 0.450228 0.309393 P\n0.387142 0.549772 0.690607 P\n0.387142 0.950228 0.190607 P\n0.887142 0.049772 0.809393 P\n0.172549 0.454521 0.438394 P\n0.672549 0.545479 0.561606 P\n0.672549 0.954521 0.061606 P\n0.172549 0.045479 0.938394 P\n0.147534 0.033738 0.447243 P\n0.647534 0.966262 0.552757 P\n0.647534 0.533738 0.052757 P\n0.147534 0.466262 0.947243 P\n0.886213 0.023457 0.304345 P\n0.386213 0.976543 0.695655 P\n0.386213 0.523457 0.195655 P\n0.886213 0.476543 0.804345 P\n0.060783 0.398432 0.357483 O\n0.560783 0.601568 0.642517 O\n0.560783 0.898432 0.142517 O\n0.060783 0.101568 0.857483 O\n0.737575 0.384889 0.357290 O\n0.237575 0.615111 0.642710 O\n0.237575 0.884889 0.142710 O\n0.737575 0.115111 0.857290 O\n0.906450 0.388668 0.220245 O\n0.406450 0.611332 0.779755 O\n0.406450 0.888668 0.279755 O\n0.906450 0.111332 0.720245 O\n0.881912 0.595291 0.312005 O\n0.381912 0.404709 0.687995 O\n0.381912 0.095291 0.187995 O\n0.881912 0.904709 0.812005 O\n0.174787 0.599614 0.435017 O\n0.674787 0.400386 0.564983 O\n0.674787 0.099614 0.064983 O\n0.174787 0.900386 0.935017 O\n0.347138 0.389113 0.422987 O\n0.847138 0.610887 0.577013 O\n0.847138 0.889113 0.077013 O\n0.347138 0.110887 0.922987 O\n0.087777 0.394873 0.518200 O\n0.587777 0.605127 0.481800 O\n0.587777 0.894873 0.981800 O\n0.087777 0.105127 0.018200 O\n0.985101 0.081886 0.388684 O\n0.485101 0.918114 0.611316 O\n0.485101 0.581886 0.111316 O\n0.985101 0.418114 0.888684 O\n0.110243 0.102140 0.532820 O\n0.610243 0.897860 0.467180 O\n0.610243 0.602140 0.967180 O\n0.110243 0.397860 0.032820 O\n0.148189 0.888650 0.452031 O\n0.648189 0.111350 0.547969 O\n0.648189 0.388650 0.047969 O\n0.148189 0.611350 0.952031 O\n0.306371 0.095601 0.405363 O\n0.806371 0.904399 0.594637 O\n0.806371 0.595601 0.094637 O\n0.306371 0.404399 0.905363 O\n0.706171 0.082333 0.313969 O\n0.206171 0.917667 0.686031 O\n0.206171 0.582333 0.186031 O\n0.706171 0.417667 0.813969 O\n0.977997 0.086880 0.227714 O\n0.477997 0.913120 0.772286 O\n0.477997 0.586880 0.272286 O\n0.977997 0.413120 0.727714 O\n0.894262 0.878292 0.305999 O\n0.394262 0.121708 0.694001 O\n0.394262 0.378292 0.194001 O\n0.894262 0.621708 0.805999 O\n",
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"formula_full": "Na16 Co8 P16 O56",
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{
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"structure_string": "Tb10 Bi2 Pd4\n1.0\n-3.940622 3.940622 6.875902\n3.940622 -3.940622 6.875902\n3.940622 3.940622 -6.875902\nTb Bi Pd\n10 2 4\ndirect\n0.000000 0.000000 0.000000 Tb\n0.500000 0.500000 0.000000 Tb\n0.795284 0.295284 0.810884 Tb\n0.204716 0.704716 0.189116 Tb\n0.484400 0.984400 0.189116 Tb\n0.295284 0.484400 0.500000 Tb\n0.015600 0.204716 0.500000 Tb\n0.515600 0.015600 0.810884 Tb\n0.704716 0.515600 0.500000 Tb\n0.984400 0.795284 0.500000 Tb\n0.250000 0.250000 0.000000 Bi\n0.750000 0.750000 0.000000 Bi\n0.135769 0.635769 0.771538 Pd\n0.864231 0.364231 0.228462 Pd\n0.635769 0.864231 0.500000 Pd\n0.364231 0.135769 0.500000 Pd\n",
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{
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"created_at": "2022-09-04T14:39:09.063060Z",
"structure_string": "Ca12 Ti12 Cr8 O48\n1.0\n-6.311063 6.311063 6.311063\n6.311063 -6.311063 6.311063\n6.311063 6.311063 -6.311063\nCa Ti Cr O\n12 12 8 48\ndirect\n0.250000 0.375000 0.125000 Ca\n0.750000 0.625000 0.875000 Ca\n0.750000 0.125000 0.375000 Ca\n0.125000 0.250000 0.375000 Ca\n0.375000 0.750000 0.125000 Ca\n0.250000 0.875000 0.625000 Ca\n0.875000 0.750000 0.625000 Ca\n0.625000 0.250000 0.875000 Ca\n0.375000 0.125000 0.250000 Ca\n0.625000 0.875000 0.750000 Ca\n0.125000 0.375000 0.750000 Ca\n0.875000 0.625000 0.250000 Ca\n0.250000 0.625000 0.375000 Ti\n0.750000 0.375000 0.625000 Ti\n0.750000 0.875000 0.125000 Ti\n0.375000 0.250000 0.625000 Ti\n0.625000 0.750000 0.375000 Ti\n0.250000 0.125000 0.875000 Ti\n0.125000 0.750000 0.875000 Ti\n0.875000 0.250000 0.125000 Ti\n0.625000 0.375000 0.250000 Ti\n0.375000 0.625000 0.750000 Ti\n0.875000 0.125000 0.750000 Ti\n0.125000 0.875000 0.250000 Ti\n0.000000 0.000000 0.000000 Cr\n0.500000 0.000000 0.500000 Cr\n0.000000 0.500000 0.500000 Cr\n0.500000 0.000000 0.000000 Cr\n0.500000 0.500000 0.000000 Cr\n0.500000 0.500000 0.500000 Cr\n0.000000 0.000000 0.500000 Cr\n0.000000 0.500000 0.000000 Cr\n0.482276 0.381349 0.301011 O\n0.517724 0.618651 0.698989 O\n0.580338 0.181265 0.198989 O\n0.919662 0.118651 0.600927 O\n0.301011 0.482276 0.381349 O\n0.318735 0.919662 0.301011 O\n0.419662 0.818735 0.801011 O\n0.080338 0.881349 0.399073 O\n0.698989 0.517724 0.618651 O\n0.681265 0.080338 0.698989 O\n0.017724 0.318735 0.899073 O\n0.198989 0.580338 0.181265 O\n0.118651 0.017724 0.198989 O\n0.982276 0.681265 0.100927 O\n0.801011 0.419662 0.818735 O\n0.881349 0.982276 0.801011 O\n0.600927 0.919662 0.118651 O\n0.181265 0.482276 0.600927 O\n0.399073 0.080338 0.881349 O\n0.818735 0.517724 0.399073 O\n0.899073 0.017724 0.318735 O\n0.381349 0.580338 0.899073 O\n0.100927 0.982276 0.681265 O\n0.618651 0.419662 0.100927 O\n0.381349 0.301011 0.482276 O\n0.580338 0.899073 0.381349 O\n0.618651 0.698989 0.517724 O\n0.419662 0.100927 0.618651 O\n0.118651 0.600927 0.919662 O\n0.017724 0.198989 0.118651 O\n0.881349 0.399073 0.080338 O\n0.982276 0.801011 0.881349 O\n0.318735 0.899073 0.017724 O\n0.919662 0.301011 0.318735 O\n0.681265 0.100927 0.982276 O\n0.080338 0.698989 0.681265 O\n0.181265 0.198989 0.580338 O\n0.482276 0.600927 0.181265 O\n0.818735 0.801011 0.419662 O\n0.517724 0.399073 0.818735 O\n0.301011 0.318735 0.919662 O\n0.698989 0.681265 0.080338 O\n0.198989 0.118651 0.017724 O\n0.801011 0.881349 0.982276 O\n0.899073 0.381349 0.580338 O\n0.100927 0.618651 0.419662 O\n0.600927 0.181265 0.482276 O\n0.399073 0.818735 0.517724 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
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"Cr",
"O"
],
"chemical_system": "Ca-Cr-O-Ti",
"density": 3.698196308822688,
"density_atomic": 0.07956506997798955,
"volume": 1005.4663437376572,
"volume_molar": 7.568824814288396,
"formula_full": "Ca12 Ti12 Cr8 O48",
"formula_reduced": "Ca3Ti3Cr2O12",
"formula_anonymous": "A2B3C3D12",
"energy": -695.78859469,
"energy_per_atom": -8.697357433625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -646.82059469,
"band_gap": 3.0907,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 24.0706092,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:41.151000Z",
"spacegroup": 230
},
{
"id": "mp-1388089",
"created_at": "2022-09-04T14:39:09.064598Z",
"structure_string": "Mg2 Sn2 F10\n1.0\n3.287266 4.544963 0.000000\n-3.287266 4.544963 0.000000\n0.000000 3.702012 7.258232\nMg Sn F\n2 2 10\ndirect\n0.512323 0.487677 0.750000 Mg\n0.487677 0.512323 0.250000 Mg\n0.000000 0.000000 0.500000 Sn\n0.000000 0.000000 0.000000 Sn\n0.141908 0.858092 0.250000 F\n0.858092 0.141908 0.750000 F\n0.703309 0.775657 0.140044 F\n0.224343 0.296691 0.359956 F\n0.674173 0.293474 0.439986 F\n0.706526 0.325827 0.060014 F\n0.325827 0.706526 0.560014 F\n0.293474 0.674173 0.939986 F\n0.775657 0.703309 0.640044 F\n0.296691 0.224343 0.859956 F\n",
"nsites": 14,
"nelements": 3,
"elements": [
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],
"chemical_system": "F-Mg-Sn",
"density": 3.6445407563147265,
"density_atomic": 0.06455085430493453,
"volume": 216.88326437733582,
"volume_molar": 9.329296761204358,
"formula_full": "Mg2 Sn2 F10",
"formula_reduced": "MgSnF5",
"formula_anonymous": "ABC5",
"energy": -72.8339223,
"energy_per_atom": -5.202423021428571,
"energy_above_hull": null,
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"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -68.2139223,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0007957,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:24.402000Z",
"spacegroup": 15
}
]
}