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{
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"results": [
{
"id": "mp-1247067",
"created_at": "2022-09-04T14:41:55.698698Z",
"structure_string": "Mg2 Ti3 Al1 S8\n1.0\n6.356933 0.060788 3.773879\n2.176415 5.986353 3.773580\n0.086482 0.060834 7.397887\nMg Ti Al S\n2 3 1 8\ndirect\n0.874384 0.874878 0.874321 Mg\n0.125620 0.125123 0.125682 Mg\n0.500003 0.499998 0.999997 Ti\n0.999995 0.499993 0.500017 Ti\n0.499991 0.999999 0.500012 Ti\n0.500004 0.500015 0.499976 Al\n0.741072 0.740582 0.740949 S\n0.263940 0.264372 0.717097 S\n0.263993 0.717229 0.264082 S\n0.717233 0.264290 0.263951 S\n0.735999 0.282772 0.735907 S\n0.282770 0.735697 0.736046 S\n0.258929 0.259412 0.259062 S\n0.736071 0.735636 0.282901 S\n",
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"formula_full": "Mg2 Ti3 Al1 S8",
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"spacegroup": 166
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{
"id": "mp-1195026",
"created_at": "2022-09-04T14:41:55.714379Z",
"structure_string": "Rb8 Mg8 W12 O48\n1.0\n11.059894 0.000000 0.000000\n0.000000 11.059894 0.000000\n0.000000 0.000000 11.059894\nRb Mg W O\n8 8 12 48\ndirect\n0.295762 0.204238 0.795762 Rb\n0.204238 0.795762 0.295762 Rb\n0.704238 0.704238 0.704238 Rb\n0.795762 0.295762 0.204238 Rb\n0.429265 0.570735 0.070735 Rb\n0.929265 0.929265 0.929265 Rb\n0.070735 0.429265 0.570735 Rb\n0.570735 0.070735 0.429265 Rb\n0.363729 0.863729 0.636271 Mg\n0.863729 0.636271 0.363729 Mg\n0.636271 0.363729 0.863729 Mg\n0.136271 0.136271 0.136271 Mg\n0.412645 0.412645 0.412645 Mg\n0.587355 0.912645 0.087355 Mg\n0.912645 0.087355 0.587355 Mg\n0.087355 0.587355 0.912645 Mg\n0.449346 0.223828 0.127073 W\n0.872927 0.949346 0.276172 W\n0.723828 0.372927 0.550654 W\n0.949346 0.276172 0.872927 W\n0.372927 0.550654 0.723828 W\n0.223828 0.127073 0.449346 W\n0.550654 0.723828 0.372927 W\n0.127073 0.449346 0.223828 W\n0.276172 0.872927 0.949346 W\n0.050654 0.776172 0.627073 W\n0.627073 0.050654 0.776172 W\n0.776172 0.627073 0.050654 W\n0.502430 0.070315 0.146601 O\n0.853399 0.002430 0.429685 O\n0.570315 0.353399 0.497570 O\n0.002430 0.429685 0.853399 O\n0.353399 0.497570 0.570315 O\n0.070315 0.146601 0.502430 O\n0.497570 0.570315 0.353399 O\n0.146601 0.502430 0.070315 O\n0.429685 0.853399 0.002430 O\n0.997570 0.929685 0.646601 O\n0.646601 0.997570 0.929685 O\n0.929685 0.646601 0.997570 O\n0.292671 0.229417 0.077858 O\n0.922142 0.792671 0.270583 O\n0.729417 0.422142 0.707329 O\n0.792671 0.270583 0.922142 O\n0.422142 0.707329 0.729417 O\n0.229417 0.077858 0.292671 O\n0.707329 0.729417 0.422142 O\n0.077858 0.292671 0.229417 O\n0.270583 0.922142 0.792671 O\n0.207329 0.770583 0.577858 O\n0.577858 0.207329 0.770583 O\n0.770583 0.577858 0.207329 O\n0.539188 0.304080 0.015627 O\n0.984373 0.039188 0.195920 O\n0.804080 0.484373 0.460812 O\n0.039188 0.195920 0.984373 O\n0.484373 0.460812 0.804080 O\n0.304080 0.015627 0.539188 O\n0.460812 0.804080 0.484373 O\n0.015627 0.539188 0.304080 O\n0.195920 0.984373 0.039188 O\n0.960812 0.695920 0.515627 O\n0.515627 0.960812 0.695920 O\n0.695920 0.515627 0.960812 O\n0.471229 0.302164 0.269533 O\n0.730467 0.971229 0.197836 O\n0.802164 0.230467 0.528771 O\n0.971229 0.197836 0.730467 O\n0.230467 0.528771 0.802164 O\n0.302164 0.269533 0.471229 O\n0.528771 0.802164 0.230467 O\n0.269533 0.471229 0.302164 O\n0.197836 0.730467 0.971229 O\n0.028771 0.697836 0.769533 O\n0.769533 0.028771 0.697836 O\n0.697836 0.769533 0.028771 O\n",
"nsites": 76,
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"elements": [
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"Mg",
"W",
"O"
],
"chemical_system": "Mg-O-Rb-W",
"density": 4.728341314726073,
"density_atomic": 0.056177278802660206,
"volume": 1352.8601174680093,
"volume_molar": 10.71988691576643,
"formula_full": "Rb8 Mg8 W12 O48",
"formula_reduced": "Rb2Mg2(WO4)3",
"formula_anonymous": "A2B2C3D12",
"energy": -596.82793048,
"energy_per_atom": -7.852999085263157,
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"updated_at": "2021-11-28T01:35:40.324000Z",
"spacegroup": 198
},
{
"id": "mp-1275594",
"created_at": "2022-09-04T14:41:55.715555Z",
"structure_string": "Mg4 Cr2 Sb2 O12\n1.0\n5.177739 -0.018540 0.000003\n-0.026665 5.368062 0.000001\n0.000004 0.000001 7.640322\nMg Cr Sb O\n4 2 2 12\ndirect\n0.518805 0.571390 0.750000 Mg\n0.481194 0.428607 0.250002 Mg\n0.004782 0.037732 0.750002 Mg\n0.995218 0.962267 0.249998 Mg\n0.500004 0.000002 0.499997 Cr\n0.500002 0.000004 0.999996 Cr\n0.000000 0.500000 0.500000 Sb\n0.000000 0.500000 0.000000 Sb\n0.317961 0.679727 0.430002 O\n0.175961 0.188632 0.069934 O\n0.682040 0.320272 0.930003 O\n0.824037 0.811370 0.569934 O\n0.175963 0.188630 0.430067 O\n0.824036 0.811369 0.930065 O\n0.862196 0.571906 0.250000 O\n0.317959 0.679726 0.069998 O\n0.375591 0.929033 0.750001 O\n0.682039 0.320274 0.569997 O\n0.137802 0.428094 0.750001 O\n0.624409 0.070967 0.250001 O\n",
"nsites": 20,
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"elements": [
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"Cr",
"Sb",
"O"
],
"chemical_system": "Cr-Mg-O-Sb",
"density": 4.97896856266768,
"density_atomic": 0.09418210227134632,
"volume": 212.35457181002783,
"volume_molar": 6.394145612347578,
"formula_full": "Mg4 Cr2 Sb2 O12",
"formula_reduced": "Mg2CrSbO6",
"formula_anonymous": "ABC2D6",
"energy": -142.42794110999998,
"energy_per_atom": -7.121397055499999,
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"updated_at": "2021-11-28T01:35:34.807000Z",
"spacegroup": 11
},
{
"id": "mp-1094982",
"created_at": "2022-09-04T14:41:55.717272Z",
"structure_string": "Li1 Mg1\n1.0\n1.545754 -2.677325 0.000000\n1.545754 2.677325 0.000000\n0.000000 0.000000 5.103529\nLi Mg\n1 1\ndirect\n0.000000 0.000000 0.000000 Li\n0.666667 0.333333 0.500000 Mg\n",
"nsites": 2,
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"elements": [
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],
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"density": 1.2282915693390943,
"density_atomic": 0.04734650660844622,
"volume": 42.24176487908438,
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"formula_full": "Li1 Mg1",
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"band_gap": 0.0,
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"total_magnetization": 5.3e-05,
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"updated_at": "2021-11-28T01:35:32.174000Z",
"spacegroup": 187
},
{
"id": "mp-34611",
"created_at": "2022-09-04T14:41:55.943423Z",
"structure_string": "Zn1 Ag1 As1\n1.0\n0.000000 3.120292 3.120292\n3.120292 0.000000 3.120292\n3.120292 3.120292 0.000000\nZn Ag As\n1 1 1\ndirect\n0.250000 0.250000 0.250000 Zn\n0.750000 0.750000 0.750000 Ag\n0.000000 0.000000 0.000000 As\n",
"nsites": 3,
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"elements": [
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],
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"density": 6.783175698491685,
"density_atomic": 0.04937482236446534,
"volume": 60.759712264991876,
"volume_molar": 12.196784659895984,
"formula_full": "Zn1 Ag1 As1",
"formula_reduced": "ZnAgAs",
"formula_anonymous": "ABC",
"energy": -8.65401728,
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"total_magnetization": 1.84e-05,
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"updated_at": "2021-11-28T01:35:28.083000Z",
"spacegroup": 216
},
{
"id": "mp-768330",
"created_at": "2022-09-04T14:41:55.592292Z",
"structure_string": "Sn12 P12 O42\n1.0\n4.897143 10.875720 0.000000\n-4.897143 10.875720 0.000000\n0.000000 2.391084 9.356111\nSn P O\n12 12 42\ndirect\n0.810240 0.186390 0.008926 Sn\n0.519255 0.153544 0.164119 Sn\n0.133050 0.521664 0.175658 Sn\n0.480919 0.865915 0.322098 Sn\n0.850224 0.477889 0.336886 Sn\n0.807196 0.194021 0.490333 Sn\n0.186390 0.810240 0.508926 Sn\n0.153544 0.519255 0.664119 Sn\n0.521664 0.133050 0.675658 Sn\n0.865915 0.480919 0.822098 Sn\n0.477889 0.850224 0.836886 Sn\n0.194021 0.807196 0.990333 Sn\n0.778995 0.744059 0.027663 P\n0.548608 0.580047 0.149888 P\n0.088694 0.111276 0.180842 P\n0.885843 0.909700 0.323107 P\n0.414564 0.451847 0.354478 P\n0.252412 0.220550 0.471334 P\n0.744059 0.778995 0.527663 P\n0.580047 0.548608 0.649888 P\n0.111276 0.088694 0.680842 P\n0.909700 0.885843 0.823107 P\n0.451847 0.414564 0.854478 P\n0.220550 0.252412 0.971334 P\n0.448071 0.715607 0.041400 O\n0.672470 0.431638 0.087232 O\n0.047579 0.049098 0.095300 O\n0.110287 0.217795 0.059772 O\n0.272547 0.281690 0.082340 O\n0.640770 0.876021 0.110135 O\n0.888147 0.599959 0.124731 O\n0.422418 0.575776 0.252916 O\n0.608903 0.618816 0.241007 O\n0.235375 0.988661 0.247297 O\n0.950500 0.219021 0.284991 O\n0.780230 0.046734 0.217259 O\n0.008217 0.762774 0.257018 O\n0.372783 0.395690 0.261125 O\n0.397631 0.111121 0.375397 O\n0.121593 0.356793 0.386530 O\n0.714276 0.729559 0.415428 O\n0.715607 0.448071 0.541400 O\n0.777653 0.889651 0.443300 O\n0.947270 0.951436 0.408721 O\n0.431638 0.672470 0.587232 O\n0.564289 0.323771 0.415050 O\n0.049098 0.047579 0.595300 O\n0.217795 0.110287 0.559772 O\n0.281467 0.551577 0.464143 O\n0.281690 0.272547 0.582340 O\n0.876021 0.640770 0.610135 O\n0.599959 0.888147 0.624731 O\n0.575776 0.422418 0.752916 O\n0.618816 0.608903 0.741007 O\n0.988661 0.235375 0.747297 O\n0.219021 0.950500 0.784991 O\n0.046734 0.780230 0.717259 O\n0.762774 0.008217 0.757018 O\n0.395690 0.372783 0.761125 O\n0.111121 0.397631 0.875397 O\n0.356793 0.121593 0.886530 O\n0.729559 0.714276 0.915428 O\n0.889651 0.777653 0.943300 O\n0.951436 0.947270 0.908721 O\n0.323771 0.564289 0.915050 O\n0.551577 0.281467 0.964143 O\n",
"nsites": 66,
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"elements": [
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"P",
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],
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"density": 4.11244167250241,
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"volume": 996.6121216539146,
"volume_molar": 9.093543151094119,
"formula_full": "Sn12 P12 O42",
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"energy": -472.05800866,
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"updated_at": "2021-11-28T01:35:40.198000Z",
"spacegroup": 9
},
{
"id": "mp-1174220",
"created_at": "2022-09-04T14:41:55.593067Z",
"structure_string": "Li8 Mn6 O14\n1.0\n5.090891 0.000000 0.000000\n-0.644650 5.270489 0.000000\n-1.910427 -2.288506 9.643127\nLi Mn O\n8 6 14\ndirect\n0.290486 0.648072 0.787540 Li\n0.417520 0.216831 0.932048 Li\n0.139397 0.071453 0.643341 Li\n0.000000 0.500000 0.500000 Li\n0.860603 0.928547 0.356659 Li\n0.709514 0.351928 0.212460 Li\n0.582480 0.783169 0.067952 Li\n0.000000 0.500000 0.000000 Li\n0.858312 0.930052 0.858867 Mn\n0.141688 0.069948 0.141133 Mn\n0.282794 0.641297 0.281669 Mn\n0.427507 0.214014 0.428147 Mn\n0.572493 0.785986 0.571853 Mn\n0.717206 0.358703 0.718331 Mn\n0.519139 0.983293 0.750094 O\n0.664734 0.595955 0.882053 O\n0.371002 0.408674 0.604975 O\n0.230266 0.836925 0.462370 O\n0.084100 0.267150 0.316270 O\n0.965578 0.746269 0.179391 O\n0.803919 0.119573 0.032705 O\n0.034422 0.253731 0.820609 O\n0.196081 0.880427 0.967295 O\n0.915900 0.732850 0.683730 O\n0.769734 0.163075 0.537630 O\n0.628998 0.591326 0.395025 O\n0.480861 0.016707 0.249906 O\n0.335266 0.404045 0.117947 O\n",
"nsites": 28,
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"elements": [
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"Mn",
"O"
],
"chemical_system": "Li-Mn-O",
"density": 3.9093921012663655,
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"volume": 258.73941760498246,
"volume_molar": 5.5648756892058096,
"formula_full": "Li8 Mn6 O14",
"formula_reduced": "Li4Mn3O7",
"formula_anonymous": "A3B4C7",
"energy": -199.5342275,
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"spacegroup": 2
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{
"id": "mp-28693",
"created_at": "2022-09-04T14:41:55.595625Z",
"structure_string": "Al12 Te12 I4\n1.0\n4.153185 0.000000 0.000000\n0.000000 11.670252 0.000000\n0.000000 0.000000 21.307713\nAl Te I\n12 12 4\ndirect\n0.750000 0.323547 0.871656 Al\n0.250000 0.676453 0.128344 Al\n0.750000 0.823547 0.628344 Al\n0.250000 0.176453 0.371656 Al\n0.250000 0.163923 0.005346 Al\n0.750000 0.836077 0.994654 Al\n0.250000 0.663923 0.494654 Al\n0.750000 0.336077 0.505346 Al\n0.250000 0.044007 0.905018 Al\n0.750000 0.955993 0.094982 Al\n0.250000 0.544007 0.594982 Al\n0.750000 0.455993 0.405018 Al\n0.250000 0.213727 0.818588 Te\n0.750000 0.786273 0.181412 Te\n0.250000 0.713727 0.681412 Te\n0.750000 0.286273 0.318588 Te\n0.750000 0.906424 0.874546 Te\n0.250000 0.093576 0.125454 Te\n0.750000 0.406424 0.625454 Te\n0.250000 0.593576 0.374546 Te\n0.750000 0.313609 0.997039 Te\n0.250000 0.686391 0.002961 Te\n0.750000 0.813609 0.502961 Te\n0.250000 0.186391 0.497039 Te\n0.750000 0.529844 0.835513 I\n0.250000 0.470156 0.164487 I\n0.750000 0.029844 0.664487 I\n0.250000 0.970156 0.335513 I\n",
"nsites": 28,
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"elements": [
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"volume": 1032.7574804738633,
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"formula_full": "Al12 Te12 I4",
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{
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{
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{
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{
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}