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{
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{
"id": "jvasp-35165",
"created_at": "2022-09-04T14:37:31.240607Z",
"updated_at": "2022-09-04T14:37:31.240647Z",
"structure_string": "Li4 P2 N2 O4\n1.0\n0.000000 0.000000 -4.724073\n-4.515835 -2.695217 0.000000\n-4.515835 2.695217 0.000000\nLi P N O\n4 2 2 4\ndirect\n0.497804 0.007965 0.325193 Li\n0.497804 0.674808 0.992036 Li\n0.997804 0.992036 0.674808 Li\n0.997804 0.325193 0.007965 Li\n0.500243 0.344375 0.655626 P\n0.000243 0.655626 0.344375 P\n0.656098 0.615624 0.384377 N\n0.156098 0.384377 0.615624 N\n0.583525 0.332464 0.948406 O\n0.583525 0.051595 0.667537 O\n0.083525 0.667537 0.051595 O\n0.083525 0.948406 0.332464 O\n",
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{
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"updated_at": "2022-09-04T14:37:31.144903Z",
"structure_string": "Mo2 W2 Se4 S4\n1.0\n3.256000 0.000000 0.000000\n-1.628000 2.819787 0.000041\n0.000000 0.000317 34.027522\nMo W Se S\n2 2 4 4\ndirect\n0.333506 0.667012 0.473451 Mo\n0.666495 0.332990 0.278007 Mo\n0.333278 0.666557 0.088817 W\n0.666722 0.333445 0.662641 W\n0.333162 0.666326 0.327935 Se\n0.666839 0.333676 0.423523 Se\n0.666834 0.333667 0.523363 Se\n0.333166 0.666335 0.228095 Se\n0.333388 0.666778 0.708273 S\n0.666613 0.333224 0.043185 S\n0.666606 0.333212 0.134498 S\n0.333394 0.666790 0.616960 S\n",
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"volume_molar": 15.678361718822105,
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"formula_reduced": "MoW(SeS)2",
"formula_anonymous": "ABC2D2",
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{
"id": "jvasp-10173",
"created_at": "2022-09-04T14:37:18.649194Z",
"updated_at": "2022-09-04T14:37:18.649221Z",
"structure_string": "Sb6 Te6\n1.0\n2.179274 -3.774614 0.000000\n2.179274 3.774614 -0.000000\n-0.000000 0.000000 24.256050\nSb Te\n6 6\ndirect\n0.000000 0.000000 0.872047 Sb\n0.000000 0.000000 0.127953 Sb\n0.333332 0.666666 0.708078 Sb\n0.666666 0.333332 0.291922 Sb\n0.333332 0.666666 0.467938 Sb\n0.666666 0.333332 0.532062 Sb\n0.333332 0.666666 0.942373 Te\n0.666666 0.333332 0.057627 Te\n0.333332 0.666666 0.210241 Te\n0.666666 0.333332 0.789759 Te\n0.000000 0.000000 0.637300 Te\n0.000000 0.000000 0.362700 Te\n",
"nsites": 12,
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"elements": [
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],
"chemical_system": "Sb-Te",
"density": 6.225764351871024,
"density_atomic": 0.030070924990787663,
"volume": 399.05656389606384,
"volume_molar": 20.026456658200253,
"formula_full": "Sb6 Te6",
"formula_reduced": "SbTe",
"formula_anonymous": "AB",
"energy_above_hull": 0.7861019333333336,
"spacegroup": 164
},
{
"id": "jvasp-21885",
"created_at": "2022-09-04T14:37:33.519412Z",
"updated_at": "2022-09-04T14:37:33.519446Z",
"structure_string": "Ho4 Zn4 Rh4\n1.0\n4.000518 0.000000 0.000000\n-0.000000 6.906200 0.000000\n0.000000 0.000000 8.096619\nHo Zn Rh\n4 4 4\ndirect\n0.250000 0.540690 0.183492 Ho\n0.750000 0.459310 0.816508 Ho\n0.250000 0.040690 0.316508 Ho\n0.750000 0.959310 0.683492 Ho\n0.250000 0.136195 0.935780 Zn\n0.750000 0.863805 0.064220 Zn\n0.250000 0.636195 0.564220 Zn\n0.750000 0.363805 0.435780 Zn\n0.750000 0.747667 0.376682 Rh\n0.250000 0.252333 0.623318 Rh\n0.750000 0.247667 0.123318 Rh\n0.250000 0.752333 0.876682 Rh\n",
"nsites": 12,
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"elements": [
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"Zn",
"Rh"
],
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"density": 9.894945646366866,
"density_atomic": 0.05364412462485964,
"volume": 223.6964454899314,
"volume_molar": 11.226095685433616,
"formula_full": "Ho4 Zn4 Rh4",
"formula_reduced": "HoZnRh",
"formula_anonymous": "ABC",
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"spacegroup": 62
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{
"id": "jvasp-12599",
"created_at": "2022-09-04T14:37:32.448535Z",
"updated_at": "2022-09-04T14:37:32.448558Z",
"structure_string": "P2 H8 I2\n1.0\n6.291127 0.000000 0.000000\n0.000000 6.291127 -0.000000\n0.000000 0.000000 4.608252\nP H I\n2 8 2\ndirect\n0.000000 0.000000 0.000000 P\n0.500000 0.500000 0.000000 P\n0.000000 0.182594 0.180216 H\n0.682595 0.500000 0.180216 H\n0.317406 0.500000 0.180216 H\n0.000000 0.817406 0.180216 H\n0.500000 0.682595 0.819784 H\n0.500000 0.317406 0.819784 H\n0.182594 0.000000 0.819784 H\n0.817406 0.000000 0.819784 H\n0.500000 0.000000 0.394488 I\n0.000000 0.500000 0.605511 I\n",
"nsites": 12,
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"elements": [
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"I"
],
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"density": 2.9482181759437625,
"density_atomic": 0.06579427730263636,
"volume": 182.38668303632485,
"volume_molar": 9.152985649952106,
"formula_full": "P2 H8 I2",
"formula_reduced": "PH4I",
"formula_anonymous": "ABC4",
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"spacegroup": 129
},
{
"id": "jvasp-23361",
"created_at": "2022-09-04T14:37:31.444865Z",
"updated_at": "2022-09-04T14:37:31.444882Z",
"structure_string": "Sr4 Sn4 Pt4\n1.0\n4.760261 -0.000000 0.000000\n-0.000000 7.674939 0.000000\n0.000000 0.000000 8.116358\nSr Sn Pt\n4 4 4\ndirect\n0.750000 0.980944 0.685310 Sr\n0.250000 0.019056 0.314691 Sr\n0.750000 0.480944 0.814691 Sr\n0.250000 0.519056 0.185310 Sr\n0.750000 0.334568 0.424049 Sn\n0.250000 0.165432 0.924050 Sn\n0.250000 0.665432 0.575951 Sn\n0.750000 0.834568 0.075951 Sn\n0.250000 0.795938 0.895885 Pt\n0.250000 0.295938 0.604116 Pt\n0.750000 0.704062 0.395885 Pt\n0.750000 0.204062 0.104115 Pt\n",
"nsites": 12,
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"elements": [
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"Sn",
"Pt"
],
"chemical_system": "Pt-Sn-Sr",
"density": 8.991553060114098,
"density_atomic": 0.040468243407849526,
"volume": 296.52880850450725,
"volume_molar": 14.881151868410234,
"formula_full": "Sr4 Sn4 Pt4",
"formula_reduced": "SrSnPt",
"formula_anonymous": "ABC",
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"spacegroup": 62
},
{
"id": "jvasp-10034",
"created_at": "2022-09-04T14:37:10.529304Z",
"updated_at": "2022-09-04T14:37:10.529330Z",
"structure_string": "Sb4 O8\n1.0\n5.983604 -0.741250 0.599312\n2.349861 5.552577 0.599312\n3.267158 1.886295 5.335245\nSb O\n4 8\ndirect\n0.096564 0.096563 0.903437 Sb\n0.153436 0.153436 0.346564 Sb\n0.625000 0.625000 0.125000 Sb\n0.625000 0.625000 0.625000 Sb\n0.347803 0.347803 0.389127 O\n0.442385 0.800030 0.378792 O\n0.347803 0.347802 0.915268 O\n0.800030 0.442385 0.378792 O\n0.449970 0.807614 0.871208 O\n0.807615 0.449969 0.871208 O\n0.902196 0.902197 0.334733 O\n0.902196 0.902196 0.860874 O\n",
"nsites": 12,
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"elements": [
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"chemical_system": "O-Sb",
"density": 6.003277581438376,
"density_atomic": 0.07053758736918048,
"volume": 170.12206466878794,
"volume_molar": 8.53749183181053,
"formula_full": "Sb4 O8",
"formula_reduced": "SbO2",
"formula_anonymous": "AB2",
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"spacegroup": 74
},
{
"id": "jvasp-10705",
"created_at": "2022-09-04T14:37:10.084659Z",
"updated_at": "2022-09-04T14:37:10.084684Z",
"structure_string": "Hg2 Se2 O8\n1.0\n4.967374 0.000000 0.000000\n0.000000 5.082986 0.000000\n0.000000 0.000000 6.817665\nHg Se O\n2 2 8\ndirect\n0.148532 0.500817 0.500000 Hg\n0.851467 0.000817 0.000000 Hg\n0.656972 0.980884 0.500000 Se\n0.343027 0.480884 0.000000 Se\n0.698414 0.306806 0.500000 O\n0.301585 0.806806 0.000000 O\n0.325227 0.924322 0.500000 O\n0.674772 0.424322 0.000000 O\n0.806042 0.829487 0.692604 O\n0.193957 0.329487 0.807397 O\n0.193957 0.329487 0.192604 O\n0.806042 0.829487 0.307397 O\n",
"nsites": 12,
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"elements": [
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],
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"density": 6.628031766993193,
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"volume": 172.1398542105859,
"volume_molar": 8.638753603850224,
"formula_full": "Hg2 Se2 O8",
"formula_reduced": "HgSeO4",
"formula_anonymous": "ABC4",
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"spacegroup": 31
},
{
"id": "jvasp-29171",
"created_at": "2022-09-04T14:37:32.962543Z",
"updated_at": "2022-09-04T14:37:32.962572Z",
"structure_string": "Mo1 W3 Se4 S4\n1.0\n3.256946 -0.000001 -0.000000\n-1.628474 2.820350 -0.000634\n-0.000001 -0.007269 33.110871\nMo W Se S\n1 3 4 4\ndirect\n0.333241 0.666480 0.087145 Mo\n0.333541 0.667079 0.469596 W\n0.666454 0.332904 0.282110 W\n0.666774 0.333545 0.664065 W\n0.333496 0.666988 0.715614 Se\n0.666503 0.333002 0.035901 Se\n0.666727 0.333450 0.138450 Se\n0.333277 0.666552 0.612459 Se\n0.333136 0.666271 0.329018 S\n0.666647 0.333288 0.422691 S\n0.667117 0.334232 0.516516 S\n0.333104 0.666207 0.235183 S\n",
"nsites": 12,
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"elements": [
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],
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"density_atomic": 0.039454557268447564,
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"formula_full": "Mo1 W3 Se4 S4",
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"formula_anonymous": "AB3C4D4",
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},
{
"id": "jvasp-12633",
"created_at": "2022-09-04T14:37:18.607119Z",
"updated_at": "2022-09-04T14:37:18.607140Z",
"structure_string": "K1 Fe1 S2 O8\n1.0\n4.674889 -0.044976 0.380713\n1.943416 4.252028 0.380713\n0.066553 0.042306 7.725372\nK Fe S O\n1 1 2 8\ndirect\n-0.000001 0.000001 0.500000 K\n0.000000 0.000000 0.000000 Fe\n0.623383 0.623383 0.193967 S\n0.376617 0.376618 0.806032 S\n0.249885 0.726494 0.820359 O\n0.273508 0.750115 0.179640 O\n0.750115 0.273507 0.179640 O\n0.726492 0.249886 0.820359 O\n0.243377 0.243379 0.955942 O\n0.756623 0.756622 0.044057 O\n0.317191 0.317192 0.634837 O\n0.682809 0.682808 0.365162 O\n",
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"volume": 154.08546436140298,
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"formula_full": "K1 Fe1 S2 O8",
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"formula_anonymous": "ABC2D8",
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"spacegroup": 12
},
{
"id": "jvasp-41970",
"created_at": "2022-09-04T14:37:32.433669Z",
"updated_at": "2022-09-04T14:37:32.433682Z",
"structure_string": "Ba2 Na2 H6 Pd2\n1.0\n3.032506 -5.252455 0.000000\n3.032506 5.252455 0.000000\n0.000000 0.000000 6.146438\nBa Na H Pd\n2 2 6 2\ndirect\n0.333334 0.666668 0.250000 Ba\n0.666668 0.333334 0.750000 Ba\n0.000000 0.000000 0.000000 Na\n0.000000 0.000000 0.500000 Na\n0.833208 0.166793 0.250000 H\n0.333588 0.166793 0.250000 H\n0.833208 0.666414 0.250000 H\n0.166793 0.333588 0.750000 H\n0.666414 0.833208 0.750000 H\n0.166793 0.833208 0.750000 H\n0.666668 0.333334 0.250000 Pd\n0.333334 0.666668 0.750000 Pd\n",
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"volume": 195.80217422375193,
"volume_molar": 9.826235452412316,
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"formula_anonymous": "ABCD3",
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"spacegroup": 194
},
{
"id": "jvasp-11432",
"created_at": "2022-09-04T14:37:18.640581Z",
"updated_at": "2022-09-04T14:37:18.640602Z",
"structure_string": "Li4 Ca4 Sb4\n1.0\n4.619280 0.000000 0.000000\n0.000000 7.626611 0.000000\n0.000000 0.000000 8.271256\nLi Ca Sb\n4 4 4\ndirect\n0.750000 0.847548 0.427132 Li\n0.250000 0.152452 0.572868 Li\n0.250000 0.652452 0.927132 Li\n0.750000 0.347548 0.072868 Li\n0.750000 0.490577 0.703234 Ca\n0.750000 0.990577 0.796767 Ca\n0.250000 0.509422 0.296766 Ca\n0.250000 0.009422 0.203234 Ca\n0.750000 0.731110 0.098875 Sb\n0.250000 0.268890 0.901125 Sb\n0.750000 0.231110 0.401125 Sb\n0.250000 0.768890 0.598876 Sb\n",
"nsites": 12,
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"elements": [
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],
"chemical_system": "Ca-Li-Sb",
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"volume": 291.3918134201466,
"volume_molar": 14.623354306064833,
"formula_full": "Li4 Ca4 Sb4",
"formula_reduced": "LiCaSb",
"formula_anonymous": "ABC",
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"spacegroup": 62
}
]
}