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{
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{
"id": "mp-1228388",
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"structure_string": "Ba6 Ti2 Nb8 O30\n1.0\n12.739758 0.000000 0.000000\n0.000000 4.124253 0.000000\n0.000000 0.028725 12.674583\nBa Ti Nb O\n6 2 8 30\ndirect\n0.752810 0.967991 0.504794 Ba\n0.247190 0.967991 0.004794 Ba\n0.927843 0.958254 0.169798 Ba\n0.583793 0.948705 0.824435 Ba\n0.416207 0.948705 0.324435 Ba\n0.072157 0.958254 0.669798 Ba\n0.831036 0.498610 0.713378 Ti\n0.168964 0.498610 0.213378 Ti\n0.676143 0.489227 0.284209 Nb\n0.323857 0.489227 0.784209 Nb\n0.541288 0.484968 0.575864 Nb\n0.964254 0.485960 0.425134 Nb\n0.458712 0.484968 0.075864 Nb\n0.035746 0.485960 0.925134 Nb\n0.748838 0.398978 0.993555 Nb\n0.251162 0.398978 0.493555 Nb\n0.829575 0.925905 0.706472 O\n0.672004 0.943327 0.294541 O\n0.327996 0.943327 0.794541 O\n0.170425 0.925905 0.206472 O\n0.541512 0.943219 0.578344 O\n0.956374 0.944066 0.422142 O\n0.458488 0.943219 0.078344 O\n0.043626 0.944066 0.922142 O\n0.751067 0.947987 0.999340 O\n0.248933 0.947987 0.499340 O\n0.093196 0.451784 0.508832 O\n0.405174 0.451007 0.492544 O\n0.594826 0.451007 0.992544 O\n0.906804 0.451784 0.008832 O\n0.746172 0.447638 0.841922 O\n0.756973 0.450643 0.156393 O\n0.253828 0.447638 0.341922 O\n0.243027 0.450643 0.656393 O\n0.890597 0.443379 0.569293 O\n0.609243 0.442343 0.433095 O\n0.390757 0.442343 0.933095 O\n0.109403 0.443379 0.069293 O\n0.679022 0.445580 0.642458 O\n0.817404 0.443455 0.361310 O\n0.320978 0.445580 0.142458 O\n0.182596 0.443455 0.861310 O\n0.031058 0.445795 0.282960 O\n0.466830 0.440177 0.719187 O\n0.533170 0.440177 0.219187 O\n0.968942 0.445795 0.782960 O\n",
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{
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"created_at": "2022-09-04T14:47:17.846301Z",
"structure_string": "Zn2 Sb4 O8\n1.0\n5.543354 -3.398233 0.000000\n5.543354 3.398233 0.000000\n3.460140 0.000000 5.504924\nZn Sb O\n2 4 8\ndirect\n0.006654 0.006654 0.006654 Zn\n0.625591 0.625591 0.625591 Zn\n0.227222 0.227222 0.227222 Sb\n0.620829 0.124373 0.620829 Sb\n0.620829 0.620829 0.124373 Sb\n0.124373 0.620829 0.620829 Sb\n0.848081 0.405500 0.405500 O\n0.405500 0.405500 0.848081 O\n0.405500 0.848081 0.405500 O\n0.354994 0.354994 0.354994 O\n0.866473 0.866473 0.866473 O\n0.876022 0.391914 0.876022 O\n0.876022 0.876022 0.391914 O\n0.391914 0.876022 0.876022 O\n",
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{
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"created_at": "2022-09-04T14:47:17.847347Z",
"structure_string": "Ta2 Pd2\n1.0\n2.723518 0.000000 0.000000\n0.000000 2.723518 0.000000\n0.000000 0.000000 11.199696\nTa Pd\n2 2\ndirect\n0.500000 0.500000 0.624669 Ta\n0.500000 0.500000 0.375331 Ta\n0.500000 0.500000 0.157408 Pd\n0.500000 0.500000 0.842592 Pd\n",
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{
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"structure_string": "K2 Sm1 Au1 Cl6\n1.0\n0.000000 5.423527 5.423527\n5.423527 0.000000 5.423527\n5.423527 5.423527 0.000000\nK Sm Au Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.000000 0.000000 0.000000 Sm\n0.500000 0.500000 0.500000 Au\n0.752396 0.247604 0.247604 Cl\n0.247604 0.247604 0.752396 Cl\n0.247604 0.752396 0.752396 Cl\n0.247604 0.752396 0.247604 Cl\n0.752396 0.247604 0.752396 Cl\n0.752396 0.752396 0.247604 Cl\n",
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{
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{
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{
"id": "mp-1223080",
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"structure_string": "La2 Ti3 Ag1 O9\n1.0\n2.783795 -4.821675 0.000000\n2.783795 4.821675 0.000000\n0.000000 0.000000 6.803946\nLa Ti Ag O\n2 3 1 9\ndirect\n0.666667 0.333333 0.326694 La\n0.333333 0.666667 0.673306 La\n0.000000 0.000000 0.500000 Ti\n0.666667 0.333333 0.837362 Ti\n0.333333 0.666667 0.162638 Ti\n0.000000 0.000000 0.000000 Ag\n0.828060 0.171940 0.655486 O\n0.500000 0.500000 0.000000 O\n0.171940 0.828060 0.344514 O\n0.656121 0.828060 0.344514 O\n0.343879 0.171940 0.655486 O\n0.000000 0.500000 0.000000 O\n0.828060 0.656121 0.655486 O\n0.500000 0.000000 0.000000 O\n0.171940 0.343879 0.344514 O\n",
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{
"id": "mp-1232041",
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"structure_string": "La8 Mg4 Se16\n1.0\n6.973608 0.000000 0.000000\n0.000000 8.745632 0.000000\n0.000000 0.000000 14.896089\nLa Mg Se\n8 4 16\ndirect\n0.500000 0.000000 0.000000 La\n0.000000 0.000000 0.500000 La\n0.000000 0.500000 0.500000 La\n0.500000 0.500000 0.000000 La\n0.000682 0.750000 0.231858 La\n0.999318 0.250000 0.768142 La\n0.500682 0.250000 0.268142 La\n0.499318 0.750000 0.731858 La\n0.918257 0.250000 0.092698 Mg\n0.081743 0.750000 0.907302 Mg\n0.418257 0.750000 0.407302 Mg\n0.581743 0.250000 0.592698 Mg\n0.749323 0.017555 0.168097 Se\n0.250677 0.982445 0.831903 Se\n0.249323 0.982445 0.331903 Se\n0.750677 0.017555 0.668097 Se\n0.750677 0.482445 0.668097 Se\n0.249323 0.517555 0.331903 Se\n0.250677 0.517555 0.831903 Se\n0.749323 0.482445 0.168097 Se\n0.242110 0.750000 0.066400 Se\n0.757890 0.250000 0.933600 Se\n0.742110 0.250000 0.433600 Se\n0.257890 0.750000 0.566400 Se\n0.283824 0.250000 0.093217 Se\n0.716176 0.750000 0.906783 Se\n0.783824 0.750000 0.406783 Se\n0.216176 0.250000 0.593217 Se\n",
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{
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"created_at": "2022-09-04T14:47:17.867047Z",
"structure_string": "Li12 Cu10 F28\n1.0\n5.450228 -5.665163 0.000000\n5.450228 5.665163 0.000000\n0.000000 0.000000 9.867618\nLi Cu F\n12 10 28\ndirect\n0.989497 0.989497 0.039412 Li\n0.823713 0.333842 0.528633 Li\n0.794627 0.499925 0.987861 Li\n0.683768 0.683768 0.550990 Li\n0.666158 0.176287 0.028633 Li\n0.500075 0.205373 0.487861 Li\n0.499925 0.794627 0.987861 Li\n0.333842 0.823713 0.528633 Li\n0.316232 0.316232 0.050990 Li\n0.205373 0.500075 0.487861 Li\n0.176287 0.666158 0.028633 Li\n0.010503 0.010503 0.539412 Li\n0.985283 0.627158 0.288276 Cu\n0.956776 0.243707 0.252689 Cu\n0.756293 0.043224 0.752689 Cu\n0.627158 0.985283 0.288276 Cu\n0.511419 0.511419 0.261511 Cu\n0.488581 0.488581 0.761511 Cu\n0.372842 0.014717 0.788276 Cu\n0.243707 0.956776 0.252689 Cu\n0.043224 0.756293 0.752689 Cu\n0.014717 0.372842 0.788276 Cu\n0.993886 0.420453 0.409797 F\n0.951665 0.200918 0.648381 F\n0.938282 0.938282 0.859586 F\n0.867056 0.453497 0.168457 F\n0.850110 0.850110 0.608606 F\n0.831571 0.278238 0.910758 F\n0.799082 0.048335 0.148381 F\n0.721762 0.168429 0.410758 F\n0.709780 0.474117 0.640772 F\n0.675257 0.675257 0.350874 F\n0.579547 0.006114 0.909797 F\n0.592519 0.592519 0.933654 F\n0.546503 0.132944 0.668457 F\n0.525883 0.290220 0.140772 F\n0.474117 0.709780 0.640772 F\n0.453497 0.867056 0.168457 F\n0.407481 0.407481 0.433654 F\n0.420453 0.993886 0.409797 F\n0.324743 0.324743 0.850874 F\n0.290220 0.525883 0.140772 F\n0.278238 0.831571 0.910758 F\n0.200918 0.951665 0.648381 F\n0.168429 0.721762 0.410758 F\n0.149890 0.149890 0.108606 F\n0.132944 0.546503 0.668457 F\n0.061718 0.061718 0.359586 F\n0.048335 0.799082 0.148381 F\n0.006114 0.579547 0.909797 F\n",
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"elements": [
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],
"chemical_system": "Cu-F-Li",
"density": 3.408280844965153,
"density_atomic": 0.08205415917760131,
"volume": 609.3536330288632,
"volume_molar": 7.3392267014343995,
"formula_full": "Li12 Cu10 F28",
"formula_reduced": "Li6Cu5F14",
"formula_anonymous": "A5B6C14",
"energy": -233.87997592,
"energy_per_atom": -4.6775995184,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -220.94397592000004,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 6.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:03.927000Z",
"spacegroup": 36
},
{
"id": "mp-1208247",
"created_at": "2022-09-04T14:47:17.872850Z",
"structure_string": "Tl8 S8 O12\n1.0\n6.316860 0.000000 0.000000\n0.000000 8.835068 0.000000\n0.000000 0.000000 10.798505\nTl S O\n8 8 12\ndirect\n0.250000 0.653193 0.604939 Tl\n0.750000 0.346807 0.395061 Tl\n0.750000 0.846807 0.104939 Tl\n0.250000 0.153193 0.895061 Tl\n0.250000 0.482462 0.184483 Tl\n0.750000 0.517538 0.815517 Tl\n0.750000 0.017538 0.684483 Tl\n0.250000 0.982462 0.315517 Tl\n0.250000 0.531732 0.886513 S\n0.750000 0.468268 0.113487 S\n0.750000 0.968268 0.386513 S\n0.250000 0.031732 0.613487 S\n0.250000 0.756821 0.935120 S\n0.750000 0.243179 0.064880 S\n0.750000 0.743179 0.435120 S\n0.250000 0.256821 0.564880 S\n0.250000 0.767949 0.073214 O\n0.750000 0.232051 0.926786 O\n0.750000 0.732051 0.573214 O\n0.250000 0.267949 0.426786 O\n0.055574 0.826089 0.882759 O\n0.944426 0.173911 0.117241 O\n0.944426 0.673911 0.382759 O\n0.555574 0.173911 0.117241 O\n0.055574 0.326089 0.617241 O\n0.444426 0.826089 0.882759 O\n0.444426 0.326089 0.617241 O\n0.555574 0.673911 0.382759 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
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"S",
"O"
],
"chemical_system": "O-S-Tl",
"density": 5.740957460517022,
"density_atomic": 0.0464604326160432,
"volume": 602.6633507999526,
"volume_molar": 12.961869747894903,
"formula_full": "Tl8 S8 O12",
"formula_reduced": "Tl2S2O3",
"formula_anonymous": "A2B2C3",
"energy": -146.52335438,
"energy_per_atom": -5.232976942142857,
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"total_magnetization": 1.08e-05,
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"updated_at": "2021-11-28T01:38:01.979000Z",
"spacegroup": 62
}
]
}