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{
"id": "jvasp-106086",
"created_at": "2022-09-04T14:35:55.830015Z",
"updated_at": "2022-09-04T14:35:55.830047Z",
"structure_string": "Dy2 Si3\n1.0\n3.857175 0.009403 -6.354760\n-0.290492 3.743815 -6.415632\n0.006136 -0.009403 7.433757\nDy Si\n2 3\ndirect\n0.127250 0.127249 -0.000000 Dy\n0.373200 0.873198 0.500001 Dy\n0.968465 0.468462 0.500001 Si\n0.696587 0.696585 -0.000000 Si\n0.798503 0.298501 0.500001 Si\n",
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{
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"structure_string": "Mg2 Sb6\n1.0\n3.283238 0.000000 0.000000\n0.000000 10.551991 0.000000\n0.000000 0.000000 6.336156\nMg Sb\n2 6\ndirect\n0.000000 0.000000 0.265482 Mg\n0.500000 0.500000 0.765482 Mg\n0.500000 0.000000 0.853902 Sb\n0.000000 0.307854 0.023642 Sb\n0.500000 0.192146 0.523642 Sb\n0.000000 0.500000 0.353902 Sb\n0.500000 0.807854 0.523642 Sb\n0.000000 0.692146 0.023642 Sb\n",
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"formula_full": "Mg2 Sb6",
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{
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"structure_string": "Mg6 Ti2\n1.0\n2.976120 0.000000 0.000000\n0.000000 10.135467 0.000000\n0.000000 0.000000 5.546685\nMg Ti\n6 2\ndirect\n0.000000 0.500000 0.677587 Mg\n0.500000 0.752750 0.488233 Mg\n0.000000 0.747250 0.988232 Mg\n0.500000 0.000000 0.177587 Mg\n0.000000 0.252750 0.988232 Mg\n0.500000 0.247250 0.488233 Mg\n0.500000 0.500000 0.179280 Ti\n0.000000 0.000000 0.679279 Ti\n",
"nsites": 8,
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"elements": [
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"volume": 167.31223669317274,
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"spacegroup": 44
},
{
"id": "jvasp-43089",
"created_at": "2022-09-04T14:36:07.038176Z",
"updated_at": "2022-09-04T14:36:07.038202Z",
"structure_string": "Li1 Fe3 Sn2 S8\n1.0\n-5.079554 5.074099 -0.106094\n5.079554 -0.106094 5.074099\n5.079554 5.074099 -0.106094\nLi Fe Sn S\n1 3 2 8\ndirect\n0.987360 0.000001 0.012641 Li\n0.627280 0.252839 0.625559 Fe\n0.254407 0.500001 0.245594 Fe\n0.121604 0.747163 0.625558 Fe\n0.626418 0.257223 0.116362 Sn\n0.626419 0.742779 0.630803 Sn\n0.863237 0.259255 0.396017 S\n0.372812 0.220215 0.406975 S\n0.876311 0.293474 0.830219 S\n0.876311 0.706529 0.417163 S\n0.390282 0.240127 0.849844 S\n0.910032 0.759875 0.849844 S\n0.344731 0.740747 0.396017 S\n0.372813 0.779787 0.847402 S\n",
"nsites": 14,
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"elements": [
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"Sn",
"S"
],
"chemical_system": "Fe-Li-S-Sn",
"density": 4.2453391663128786,
"density_atomic": 0.05354815273607633,
"volume": 261.4469273851898,
"volume_molar": 11.246215699879368,
"formula_full": "Li1 Fe3 Sn2 S8",
"formula_reduced": "LiFe3(SnS4)2",
"formula_anonymous": "AB2C3D8",
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"spacegroup": 44
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{
"id": "jvasp-48712",
"created_at": "2022-09-04T14:36:05.945312Z",
"updated_at": "2022-09-04T14:36:05.945331Z",
"structure_string": "Mn4 O3 F5\n1.0\n-0.265616 4.758684 3.087210\n-0.265616 4.758684 -3.087210\n-4.758684 0.265616 -3.087210\nMn O F\n4 3 5\ndirect\n0.760692 0.729621 0.509687 Mn\n0.239308 0.251006 0.509686 Mn\n0.500000 0.524370 0.975630 Mn\n0.000000 0.990241 0.009759 Mn\n0.500000 0.817438 0.682562 O\n0.000000 0.292136 0.707864 O\n0.000000 0.688174 0.311825 O\n0.056487 0.749823 0.806710 F\n0.556533 0.249777 0.806710 F\n0.500000 0.207810 0.292190 F\n0.443467 0.749822 0.193691 F\n0.943513 0.249776 0.193691 F\n",
"nsites": 12,
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"elements": [
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"density": 4.3214818386895715,
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"volume": 139.38457736356958,
"volume_molar": 6.994946205471047,
"formula_full": "Mn4 O3 F5",
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{
"id": "jvasp-93377",
"created_at": "2022-09-04T14:36:06.865594Z",
"updated_at": "2022-09-04T14:36:06.865610Z",
"structure_string": "B1 C5\n1.0\n0.000000 2.508110 0.000000\n0.000000 0.000000 3.731882\n3.862730 -1.254055 -1.865941\nB C\n1 5\ndirect\n0.500000 0.524340 0.000000 B\n0.672251 0.455934 0.344503 C\n0.327747 0.111432 0.655497 C\n0.168378 0.210264 0.336757 C\n0.831620 0.873507 0.663243 C\n0.000000 0.824622 0.000000 C\n",
"nsites": 6,
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"elements": [
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],
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"formula_full": "B1 C5",
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"spacegroup": 44
},
{
"id": "jvasp-48728",
"created_at": "2022-09-04T14:36:07.331616Z",
"updated_at": "2022-09-04T14:36:07.331645Z",
"structure_string": "Fe4 O1 F7\n1.0\n0.056711 4.838766 3.080656\n0.056711 4.838766 -3.080656\n-4.838766 -0.056711 -3.080656\nFe O F\n4 1 7\ndirect\n0.743439 0.750001 0.493439 Fe\n0.273614 0.250000 0.523614 Fe\n0.511786 0.479864 0.991651 Fe\n0.971515 0.020136 0.991651 Fe\n0.549093 0.250000 0.799093 O\n0.046217 0.750001 0.796218 F\n0.502841 0.792722 0.701668 F\n0.994389 0.301174 0.701668 F\n0.994389 0.707279 0.295563 F\n0.502841 0.198827 0.295563 F\n0.970746 0.250000 0.220746 F\n0.439135 0.750001 0.189135 F\n",
"nsites": 12,
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"elements": [
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"O",
"F"
],
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"density": 4.286856305985024,
"density_atomic": 0.08319523702124669,
"volume": 144.23902653147556,
"volume_molar": 7.23856434048267,
"formula_full": "Fe4 O1 F7",
"formula_reduced": "Fe4OF7",
"formula_anonymous": "AB4C7",
"energy_above_hull": 1.3724156231249998,
"spacegroup": 44
},
{
"id": "jvasp-106145",
"created_at": "2022-09-04T14:36:10.843143Z",
"updated_at": "2022-09-04T14:36:10.843161Z",
"structure_string": "Ag1 Bi1 Te3 Pb1\n1.0\n5.787206 -0.008114 -5.101683\n-0.588802 4.238142 -6.419538\n0.004353 0.008114 7.714850\nAg Bi Te Pb\n1 1 3 1\ndirect\n0.002116 0.002116 0.000000 Ag\n0.327863 0.327863 0.000000 Bi\n0.492963 0.992962 0.500000 Te\n0.155562 0.655561 0.499999 Te\n0.847478 0.347478 0.500001 Te\n0.674022 0.674022 0.000001 Pb\n",
"nsites": 6,
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"elements": [
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"Bi",
"Te",
"Pb"
],
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"density": 7.942058738496856,
"density_atomic": 0.0316446619627209,
"volume": 189.60543825901254,
"volume_molar": 19.030510634287715,
"formula_full": "Ag1 Bi1 Te3 Pb1",
"formula_reduced": "AgBiTe3Pb",
"formula_anonymous": "ABCD3",
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"spacegroup": 44
},
{
"id": "jvasp-90588",
"created_at": "2022-09-04T14:36:15.431673Z",
"updated_at": "2022-09-04T14:36:15.431683Z",
"structure_string": "Li2 Mg6\n1.0\n3.176769 0.000000 0.000000\n0.000000 10.094929 0.000000\n0.000000 0.000000 5.450815\nLi Mg\n2 6\ndirect\n0.500000 0.000000 0.833702 Li\n0.000000 0.500000 0.333702 Li\n0.000000 0.000000 0.339900 Mg\n0.000000 0.753057 0.996533 Mg\n0.500000 0.746943 0.496532 Mg\n0.500000 0.500000 0.839901 Mg\n0.500000 0.253057 0.496532 Mg\n0.000000 0.246943 0.996533 Mg\n",
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"elements": [
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],
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"volume": 174.80358984385157,
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"formula_full": "Li2 Mg6",
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"spacegroup": 44
},
{
"id": "jvasp-48132",
"created_at": "2022-09-04T14:36:16.082157Z",
"updated_at": "2022-09-04T14:36:16.082188Z",
"structure_string": "Fe4 O5 F3\n1.0\n-0.258030 4.676921 2.880252\n-0.258030 4.676921 -2.880252\n-4.676921 0.258030 -2.880252\nFe O F\n4 5 3\ndirect\n0.741685 0.750000 0.491684 Fe\n0.285551 0.250000 0.535551 Fe\n0.503145 0.487043 0.990188 Fe\n0.977232 0.012957 0.990188 Fe\n0.549007 0.250000 0.799007 O\n0.498917 0.810301 0.691427 O\n0.001729 0.307490 0.691427 O\n0.498917 0.192509 0.309219 O\n0.001729 0.689698 0.309219 O\n0.047946 0.749999 0.797945 F\n0.953800 0.250000 0.203800 F\n0.440344 0.750000 0.190344 F\n",
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"volume": 125.61937155512608,
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"formula_full": "Fe4 O5 F3",
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{
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"created_at": "2022-09-04T14:36:31.796403Z",
"updated_at": "2022-09-04T14:36:31.796437Z",
"structure_string": "Tl3 V1 O4\n1.0\n5.183129 0.000000 2.921273\n1.924667 5.067921 2.643893\n0.015453 -0.029220 6.031355\nTl V O\n3 1 4\ndirect\n0.766377 0.767878 0.699367 Tl\n-0.000001 0.042251 0.957748 Tl\n0.233624 0.300631 0.232121 Tl\n0.500000 0.507938 0.492061 V\n0.327685 0.832263 0.512366 O\n0.672315 0.487632 0.167736 O\n0.743895 0.356203 0.643796 O\n0.256105 0.356203 0.643796 O\n",
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"volume": 158.4371064350308,
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"formula_full": "Tl3 V1 O4",
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},
{
"id": "jvasp-106072",
"created_at": "2022-09-04T14:36:17.730255Z",
"updated_at": "2022-09-04T14:36:17.730280Z",
"structure_string": "Ga2 S3\n1.0\n4.875664 -0.007327 -4.208594\n-0.443295 3.496787 -5.390769\n-0.041496 0.007327 6.440702\nGa S\n2 3\ndirect\n0.833054 0.841195 0.991862 Ga\n0.150668 0.158807 0.991862 Ga\n0.101843 0.338075 0.763768 S\n0.425692 0.661926 0.763768 S\n0.738737 -0.000000 0.738737 S\n",
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}
]
}