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{
"id": "jvasp-119253",
"created_at": "2022-09-04T14:38:48.441652Z",
"updated_at": "2022-09-04T14:38:48.441683Z",
"structure_string": "Mn4 Sb4 O16\n1.0\n5.473548 -0.014633 -0.973343\n2.267153 6.962895 -2.954955\n0.067147 0.020088 7.896544\nMn Sb O\n4 4 16\ndirect\n0.500199 0.500025 0.999900 Mn\n0.749697 0.749975 0.500063 Mn\n0.999798 0.999971 0.000104 Mn\n0.250268 0.250014 0.499948 Mn\n0.437414 0.187516 0.124963 Sb\n0.687651 0.437468 0.624968 Sb\n0.937554 0.687475 0.125051 Sb\n0.187300 0.937524 0.625045 Sb\n0.489745 0.697938 0.604053 O\n0.240005 0.448014 0.104040 O\n0.009887 0.802069 0.396002 O\n0.760307 0.552042 0.895881 O\n0.510371 0.301997 0.395886 O\n0.259953 0.052026 0.896011 O\n0.447649 0.989258 0.520991 O\n0.927340 0.885509 0.729058 O\n0.947415 0.489762 0.520980 O\n0.697695 0.239282 0.020914 O\n0.739795 0.947946 0.104043 O\n0.677434 0.635397 0.228876 O\n0.427602 0.385479 0.728982 O\n0.177506 0.135572 0.229137 O\n0.197385 0.739734 0.021042 O\n-0.009974 0.198023 0.604057 O\n",
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"formula_full": "Mn4 Sb4 O16",
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{
"id": "jvasp-117856",
"created_at": "2022-09-04T14:38:48.437440Z",
"updated_at": "2022-09-04T14:38:48.437467Z",
"structure_string": "Pb1 Se1 Br2\n1.0\n4.630063 0.000000 -0.000000\n0.000000 4.630063 0.000000\n0.000000 -0.000000 5.748728\nPb Se Br\n1 1 2\ndirect\n0.500000 0.500000 0.752351 Pb\n0.000000 0.000000 0.752650 Se\n0.000000 0.000000 0.252753 Br\n0.500000 0.500000 0.252246 Br\n",
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],
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"volume": 123.23826097895733,
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"formula_full": "Pb1 Se1 Br2",
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"formula_anonymous": "ABC2",
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"spacegroup": 123
},
{
"id": "jvasp-119043",
"created_at": "2022-09-04T14:38:48.437312Z",
"updated_at": "2022-09-04T14:38:48.437322Z",
"structure_string": "Ce6 Ir18\n1.0\n5.340406 -0.000000 0.000000\n-2.670204 4.624927 0.000000\n0.000000 0.000000 17.708889\nCe Ir\n6 18\ndirect\n0.333334 0.666667 0.957779 Ce\n0.666667 0.333334 0.042221 Ce\n0.666667 0.333334 0.457779 Ce\n0.333334 0.666667 0.542221 Ce\n0.333334 0.666667 0.750000 Ce\n0.666667 0.333334 0.250000 Ce\n0.000000 0.000000 0.750000 Ir\n0.000000 0.000000 0.250000 Ir\n0.666667 0.333334 0.750000 Ir\n0.333334 0.666667 0.250000 Ir\n0.664610 0.832305 0.126258 Ir\n0.167696 0.335392 0.126258 Ir\n0.167696 0.832305 0.126258 Ir\n0.335392 0.167695 0.873742 Ir\n0.335392 0.167695 0.626258 Ir\n0.832305 0.167695 0.873742 Ir\n0.000000 0.000000 0.500000 Ir\n0.832306 0.664609 0.626258 Ir\n0.832305 0.167695 0.626258 Ir\n0.664610 0.832305 0.373742 Ir\n0.167696 0.335392 0.373742 Ir\n0.167696 0.832305 0.373742 Ir\n0.832306 0.664609 0.873742 Ir\n0.000000 0.000000 0.000000 Ir\n",
"nsites": 24,
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"elements": [
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"Ir"
],
"chemical_system": "Ce-Ir",
"density": 16.327055794321936,
"density_atomic": 0.05487073385005666,
"volume": 437.39163513985363,
"volume_molar": 10.975141641911504,
"formula_full": "Ce6 Ir18",
"formula_reduced": "CeIr3",
"formula_anonymous": "AB3",
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"spacegroup": 194
},
{
"id": "jvasp-113690",
"created_at": "2022-09-04T14:38:48.434237Z",
"updated_at": "2022-09-04T14:38:48.434253Z",
"structure_string": "Al1 Sb1 O1\n1.0\n3.130968 0.000000 0.000000\n0.000000 3.130968 0.000000\n0.000000 0.000000 6.826986\nAl Sb O\n1 1 1\ndirect\n0.000000 0.000000 0.431938 Al\n0.000000 0.000000 -0.028614 Sb\n0.000000 0.000000 0.681228 O\n",
"nsites": 3,
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"elements": [
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"O"
],
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"density": 4.087562096630302,
"density_atomic": 0.04482651585364062,
"volume": 66.92467489097422,
"volume_molar": 13.43432708368948,
"formula_full": "Al1 Sb1 O1",
"formula_reduced": "AlSbO",
"formula_anonymous": "ABC",
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"spacegroup": 99
},
{
"id": "jvasp-113689",
"created_at": "2022-09-04T14:38:48.431746Z",
"updated_at": "2022-09-04T14:38:48.431766Z",
"structure_string": "Al1 Sb1 O1\n1.0\n4.536760 0.000000 -0.000000\n-2.268380 3.928950 0.000000\n-0.000000 0.000000 3.092854\nAl Sb O\n1 1 1\ndirect\n0.000000 0.000000 0.000000 Al\n0.666666 0.333333 0.000000 Sb\n0.333332 0.666666 0.000000 O\n",
"nsites": 3,
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],
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"density": 4.962138786742995,
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"volume": 55.1292045971185,
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"formula_full": "Al1 Sb1 O1",
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"spacegroup": 187
},
{
"id": "jvasp-120365",
"created_at": "2022-09-04T14:38:48.422998Z",
"updated_at": "2022-09-04T14:38:48.423028Z",
"structure_string": "Nb1 Tl1 S1\n1.0\n3.163609 -0.000000 0.000000\n-0.000000 3.163609 -0.000000\n-0.000000 -0.000000 7.938963\nNb Tl S\n1 1 1\ndirect\n0.000000 0.000000 0.282783 Nb\n0.000000 0.000000 0.654835 Tl\n0.000000 0.000000 0.010543 S\n",
"nsites": 3,
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],
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"volume": 79.45649119123979,
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"formula_full": "Nb1 Tl1 S1",
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"spacegroup": 99
},
{
"id": "jvasp-117148",
"created_at": "2022-09-04T14:38:48.420679Z",
"updated_at": "2022-09-04T14:38:48.420705Z",
"structure_string": "Mg6 V1 H16\n1.0\n5.721330 -0.000000 3.303211\n1.907110 5.394121 3.303211\n-0.000000 -0.000000 6.606422\nMg V H\n6 1 16\ndirect\n0.000000 0.000000 0.500000 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 -0.000000 Mg\n0.000000 0.500000 -0.000000 Mg\n0.500000 0.000000 -0.000000 Mg\n0.000000 0.000000 0.000000 V\n0.357337 0.927992 0.357336 H\n0.357336 0.357336 0.927991 H\n0.642664 0.642663 0.642663 H\n0.072008 0.642663 0.642663 H\n0.642664 0.072008 0.642663 H\n0.642664 0.642663 0.072008 H\n0.110237 0.110237 0.110237 H\n0.110237 0.110237 0.669290 H\n0.110237 0.669290 0.110237 H\n0.927992 0.357336 0.357336 H\n0.889763 0.889763 0.889762 H\n0.330710 0.889763 0.889763 H\n0.889763 0.330710 0.889763 H\n0.889763 0.889763 0.330709 H\n0.669290 0.110237 0.110237 H\n0.357336 0.357336 0.357336 H\n",
"nsites": 23,
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"elements": [
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"V",
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],
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"density_atomic": 0.11280902401742787,
"volume": 203.8843984364826,
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"formula_full": "Mg6 V1 H16",
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"formula_anonymous": "AB6C16",
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"spacegroup": 225
},
{
"id": "jvasp-118699",
"created_at": "2022-09-04T14:38:48.417955Z",
"updated_at": "2022-09-04T14:38:48.417966Z",
"structure_string": "Mg1 S1 O1\n1.0\n6.350127 0.000000 0.000000\n0.000000 6.350127 0.000000\n0.000000 0.000000 4.762595\nMg S O\n1 1 1\ndirect\n0.301269 0.004427 0.000000 Mg\n-0.047926 -0.076855 0.000000 S\n0.050298 0.260345 0.000000 O\n",
"nsites": 3,
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],
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"density_atomic": 0.015621142021024966,
"volume": 192.04741855379137,
"volume_molar": 38.55121957085225,
"formula_full": "Mg1 S1 O1",
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"formula_anonymous": "ABC",
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"spacegroup": 6
},
{
"id": "jvasp-111910",
"created_at": "2022-09-04T14:38:48.413470Z",
"updated_at": "2022-09-04T14:38:48.413481Z",
"structure_string": "Ti4 Mn8 O16\n1.0\n6.154108 -0.000022 0.000083\n-0.000049 6.153975 0.000078\n0.000097 0.000093 8.603594\nTi Mn O\n4 8 16\ndirect\n0.500001 0.244704 0.000003 Ti\n0.755298 0.500000 0.749998 Ti\n0.244705 0.500001 0.249999 Ti\n0.500000 0.755296 0.499999 Ti\n0.748612 0.748597 0.124996 Mn\n0.251396 0.748612 0.874999 Mn\n0.251398 0.251382 0.625001 Mn\n0.748599 0.251409 0.375002 Mn\n0.250242 0.000002 0.250001 Mn\n0.749757 -0.000003 0.750000 Mn\n0.000003 0.250243 0.000001 Mn\n-0.000002 0.749757 0.499998 Mn\n0.266949 0.485580 0.018546 O\n0.733053 0.514428 0.518546 O\n0.733059 0.485577 0.981450 O\n0.266939 0.514417 0.481453 O\n0.485583 0.733063 0.268545 O\n0.514419 0.266944 0.768549 O\n0.968724 0.732499 0.750979 O\n0.968724 0.267515 0.749017 O\n0.732498 0.968723 0.499015 O\n0.732484 0.031278 0.000985 O\n0.267515 0.968718 0.500981 O\n0.031279 0.732483 0.249015 O\n0.485578 0.266949 0.231455 O\n0.267501 0.031280 0.999021 O\n0.031278 0.267503 0.250984 O\n0.514421 0.733050 0.731452 O\n",
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"formula_full": "Ti4 Mn8 O16",
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"spacegroup": 95
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{
"id": "jvasp-120713",
"created_at": "2022-09-04T14:38:48.408618Z",
"updated_at": "2022-09-04T14:38:48.408647Z",
"structure_string": "Li4 Fe2 Co2 O8\n1.0\n4.949851 -0.060728 2.823029\n-1.631490 4.673644 2.823029\n0.046289 0.064347 5.722162\nLi Fe Co O\n4 2 2 8\ndirect\n0.500000 0.500000 0.500000 Li\n0.500000 -0.000000 0.000000 Li\n0.000000 0.500000 0.500000 Li\n0.500000 0.499999 0.000001 Li\n0.500000 0.000000 0.500000 Fe\n-0.000000 0.500000 0.000000 Fe\n0.000000 0.000000 0.500000 Co\n0.000000 0.000000 0.000000 Co\n0.777819 0.756053 0.983118 O\n0.761180 0.238704 0.483490 O\n0.238704 0.761180 -0.016510 O\n0.756053 0.777818 0.483118 O\n0.243947 0.222181 0.516882 O\n0.761295 0.238819 0.016511 O\n0.238820 0.761295 0.516511 O\n0.222181 0.243946 0.016883 O\n",
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],
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"volume": 129.99446473306773,
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"formula_full": "Li4 Fe2 Co2 O8",
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{
"id": "jvasp-118394",
"created_at": "2022-09-04T14:38:48.403686Z",
"updated_at": "2022-09-04T14:38:48.403718Z",
"structure_string": "Ge1 Pb1 S1\n1.0\n5.731381 1.597531 0.000000\n1.365183 5.498062 0.000000\n0.000000 0.000000 3.134846\nGe Pb S\n1 1 1\ndirect\n-0.055161 -0.029666 0.000000 Ge\n0.478128 -0.099814 0.000000 Pb\n-0.088984 0.386481 0.000000 S\n",
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"formula_full": "Ge1 Pb1 S1",
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"spacegroup": 6
},
{
"id": "jvasp-118382",
"created_at": "2022-09-04T14:38:48.394366Z",
"updated_at": "2022-09-04T14:38:48.394400Z",
"structure_string": "Ga1 P2\n1.0\n4.133032 -1.053150 0.765131\n2.869427 -4.741458 0.323855\n0.613271 -1.714110 -3.472800\nGa P\n1 2\ndirect\n0.846997 0.137255 0.609387 Ga\n0.514365 0.140237 0.146993 P\n0.639141 0.674576 0.612695 P\n",
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"formula_full": "Ga1 P2",
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"formula_anonymous": "AB2",
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"spacegroup": 5
}
]
}