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{
"id": "mp-1181786",
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{
"id": "mp-1197804",
"created_at": "2022-09-04T14:39:07.588140Z",
"structure_string": "Cu4 P16 S12 Br4\n1.0\n3.943984 -11.178205 0.000000\n3.943984 11.178205 0.000000\n0.000000 0.000000 10.536982\nCu P S Br\n4 16 12 4\ndirect\n0.804968 0.804968 0.500000 Cu\n0.304968 0.304968 0.000000 Cu\n0.195032 0.195032 0.500000 Cu\n0.695032 0.695032 0.000000 Cu\n0.714904 0.285096 0.472004 P\n0.285096 0.714904 0.527996 P\n0.785096 0.214904 0.972004 P\n0.214904 0.785096 0.027996 P\n0.618148 0.381852 0.712455 P\n0.381852 0.618148 0.287545 P\n0.881852 0.118148 0.212455 P\n0.118148 0.881852 0.787545 P\n0.723352 0.560999 0.541153 P\n0.560999 0.723352 0.458847 P\n0.060999 0.223352 0.041153 P\n0.223352 0.060999 0.958847 P\n0.276648 0.439001 0.458847 P\n0.439001 0.276648 0.541153 P\n0.939001 0.776648 0.958847 P\n0.776648 0.939001 0.041153 P\n0.862118 0.548958 0.433394 S\n0.548958 0.862118 0.566606 S\n0.048958 0.362118 0.933394 S\n0.362118 0.048958 0.066606 S\n0.137882 0.451042 0.566606 S\n0.451042 0.137882 0.433394 S\n0.951042 0.637882 0.066606 S\n0.637882 0.951042 0.933394 S\n0.710324 0.289676 0.673960 S\n0.289676 0.710324 0.326040 S\n0.789676 0.210324 0.173960 S\n0.210324 0.789676 0.826040 S\n0.972521 0.027479 0.675139 Br\n0.027479 0.972521 0.324861 Br\n0.527479 0.472521 0.175139 Br\n0.472521 0.527479 0.824861 Br\n",
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"spacegroup": 64
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{
"id": "mp-1205447",
"created_at": "2022-09-04T14:39:07.590242Z",
"structure_string": "Mo8 N8\n1.0\n4.661058 3.885267 0.000000\n-4.661058 3.885267 0.000000\n0.000000 0.976421 5.015550\nMo N\n8 8\ndirect\n0.875052 0.875052 0.767900 Mo\n0.124948 0.124948 0.232100 Mo\n0.398504 0.025301 0.727326 Mo\n0.025301 0.398504 0.727326 Mo\n0.516500 0.516500 0.740291 Mo\n0.601496 0.974699 0.272674 Mo\n0.974699 0.601496 0.272674 Mo\n0.483500 0.483500 0.259709 Mo\n0.314400 0.685600 0.500000 N\n0.685600 0.314400 0.500000 N\n0.200150 0.457795 0.049989 N\n0.542205 0.799850 0.950011 N\n0.131140 0.868860 0.000000 N\n0.457795 0.200150 0.049989 N\n0.868860 0.131140 0.000000 N\n0.799850 0.542205 0.950011 N\n",
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{
"id": "mp-974505",
"created_at": "2022-09-04T14:39:07.591748Z",
"structure_string": "Re1 Te1 O3\n1.0\n4.005481 0.000000 0.000000\n0.000000 4.005481 0.000000\n0.000000 0.000000 4.005481\nRe Te O\n1 1 3\ndirect\n0.500000 0.500000 0.500000 Re\n0.000000 0.000000 0.000000 Te\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
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{
"id": "mp-644492",
"created_at": "2022-09-04T14:39:07.592565Z",
"structure_string": "Lu2 Nb2 O8\n1.0\n5.454317 3.515725 0.000000\n-5.454317 3.515725 0.000000\n0.000000 3.393000 3.791118\nLu Nb O\n2 2 8\ndirect\n0.128706 0.871294 0.750000 Lu\n0.871294 0.128706 0.250000 Lu\n0.607264 0.392736 0.750000 Nb\n0.392736 0.607264 0.250000 Nb\n0.783206 0.720519 0.285187 O\n0.279481 0.216794 0.214813 O\n0.216794 0.279481 0.714813 O\n0.720519 0.783206 0.785187 O\n0.124453 0.549078 0.159108 O\n0.450922 0.875547 0.340892 O\n0.875547 0.450922 0.840892 O\n0.549078 0.124453 0.659108 O\n",
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{
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"structure_string": "Mo16\n1.0\n0.000000 -2.630631 0.000000\n0.108516 0.000000 -7.883749\n13.359265 0.000000 2.839927\nMo\n16\ndirect\n0.680222 0.943152 0.581609 Mo\n0.680222 0.056848 0.918391 Mo\n0.319778 0.056848 0.418391 Mo\n0.319778 0.943152 0.081609 Mo\n0.166498 0.825051 0.748431 Mo\n0.166498 0.174949 0.751569 Mo\n0.833502 0.174949 0.251569 Mo\n0.833502 0.825051 0.248431 Mo\n0.938614 0.717554 0.912488 Mo\n0.938614 0.282446 0.587512 Mo\n0.061386 0.282446 0.087512 Mo\n0.061386 0.717554 0.412488 Mo\n0.612436 0.606780 0.084084 Mo\n0.612436 0.393220 0.415916 Mo\n0.387564 0.393220 0.915916 Mo\n0.387564 0.606780 0.584084 Mo\n",
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{
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{
"id": "mp-640054",
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{
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"created_at": "2022-09-04T14:39:06.502850Z",
"structure_string": "Sr8 Mg12 Al4\n1.0\n3.118386 -5.401203 0.000000\n3.118386 5.401203 0.000000\n0.000000 0.000000 20.814588\nSr Mg Al\n8 12 4\ndirect\n0.333333 0.666667 0.655138 Sr\n0.666667 0.333333 0.344862 Sr\n0.666667 0.333333 0.155138 Sr\n0.333333 0.666667 0.844862 Sr\n0.000000 0.000000 0.096584 Sr\n0.000000 0.000000 0.903416 Sr\n0.000000 0.000000 0.596584 Sr\n0.000000 0.000000 0.403416 Sr\n0.167746 0.335493 0.250000 Mg\n0.832254 0.664507 0.750000 Mg\n0.664507 0.832254 0.250000 Mg\n0.335493 0.167746 0.750000 Mg\n0.167746 0.832254 0.250000 Mg\n0.832254 0.167746 0.750000 Mg\n0.500000 0.000000 0.000000 Mg\n0.000000 0.500000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.333333 0.666667 0.130883 Al\n0.666667 0.333333 0.869117 Al\n0.666667 0.333333 0.630883 Al\n0.333333 0.666667 0.369117 Al\n",
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{
"id": "mp-937920",
"created_at": "2022-09-04T14:39:07.611282Z",
"structure_string": "In4 Sb1 Te3\n1.0\n6.233387 4.419059 0.000000\n-6.233387 4.419059 0.000000\n0.000000 4.375959 4.418769\nIn Sb Te\n4 1 3\ndirect\n0.004085 0.004085 0.998571 In\n0.496178 0.496178 0.008249 In\n0.249130 0.753339 0.502642 In\n0.753339 0.249130 0.502642 In\n0.999182 0.999182 0.503508 Sb\n0.751513 0.254783 0.994086 Te\n0.254783 0.751513 0.994086 Te\n0.504944 0.504944 0.498525 Te\n",
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"spacegroup": 139
},
{
"id": "mp-1097447",
"created_at": "2022-09-04T14:39:07.614634Z",
"structure_string": "Li1 Be2 Rh1\n1.0\n-7.848453 0.000000 -4.531307\n-7.974080 -0.011112 4.748899\n-5.268939 7.640180 0.063457\nLi Be Rh\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Li\n0.722149 0.000000 0.000000 Be\n0.277851 0.000000 0.000000 Be\n0.500000 0.000000 0.000000 Rh\n",
"nsites": 4,
"nelements": 3,
"elements": [
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"Be",
"Rh"
],
"chemical_system": "Be-Li-Rh",
"density": 0.37842921051042777,
"density_atomic": 0.007128923361859901,
"volume": 561.0945435884753,
"volume_molar": 84.47475802894382,
"formula_full": "Li1 Be2 Rh1",
"formula_reduced": "LiBe2Rh",
"formula_anonymous": "ABC2",
"energy": -8.54204245,
"energy_per_atom": -2.1355106125,
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"updated_at": "2021-11-28T01:34:30.110000Z",
"spacegroup": 71
},
{
"id": "mp-1233810",
"created_at": "2022-09-04T14:39:07.962455Z",
"structure_string": "Mg1 V8 O8 F8\n1.0\n-5.001650 0.148482 -0.005755\n-0.152108 4.429932 -9.503398\n0.146269 -4.641421 -3.269303\nMg V O F\n1 8 8 8\ndirect\n0.521949 0.646056 0.570034 Mg\n0.493877 0.261091 0.753438 V\n0.530898 0.004452 0.516296 V\n0.484422 0.781296 0.069679 V\n0.502637 0.483728 0.033762 V\n0.990519 0.230769 0.276919 V\n0.039007 0.776787 0.716361 V\n0.003397 0.497249 0.491553 V\n0.025213 0.006416 0.018338 V\n0.829269 0.069844 0.304952 O\n0.697565 0.819727 0.556807 O\n0.670039 0.571343 0.292966 O\n0.687721 0.319866 0.034860 O\n0.324981 0.439100 0.696878 O\n0.335589 0.652872 0.878583 O\n0.323680 0.178254 0.494059 O\n0.261454 0.917314 0.767527 O\n0.837082 0.568253 0.772540 F\n0.822550 0.320225 0.546152 F\n0.879778 0.818920 0.025066 F\n0.700042 0.081135 0.797557 F\n0.346526 0.933361 0.243828 F\n0.159736 0.683045 0.418558 F\n0.199541 0.189348 0.982025 F\n0.165859 0.424551 0.217449 F\n",
"nsites": 25,
"nelements": 4,
"elements": [
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"V",
"O",
"F"
],
"chemical_system": "F-Mg-O-V",
"density": 4.03722402438143,
"density_atomic": 0.08538939262014084,
"volume": 292.7764120681102,
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"formula_full": "Mg1 V8 O8 F8",
"formula_reduced": "MgV8(OF)8",
"formula_anonymous": "AB8C8D8",
"energy": -196.08878001,
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"updated_at": "2021-11-28T01:34:26.917000Z",
"spacegroup": 1
}
]
}