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{
"id": "jvasp-54976",
"created_at": "2022-09-04T14:38:10.749855Z",
"updated_at": "2022-09-04T14:38:10.749870Z",
"structure_string": "K8 Cu4 Br12\n1.0\n4.300463 0.000000 0.000000\n0.000000 12.518902 0.000000\n0.000000 0.000000 13.169985\nK Cu Br\n8 4 12\ndirect\n0.250000 0.177680 0.514759 K\n0.250000 0.513724 0.321975 K\n0.749999 0.822320 0.485240 K\n0.749999 0.486276 0.678024 K\n0.749999 0.986275 0.821975 K\n0.250000 0.677679 0.985240 K\n0.749999 0.322320 0.014760 K\n0.250000 0.013724 0.178025 K\n0.250000 0.255280 0.802458 Cu\n0.250000 0.755280 0.697542 Cu\n0.749999 0.744720 0.197542 Cu\n0.749999 0.244720 0.302458 Cu\n0.749999 0.370394 0.447516 Br\n0.749999 0.722322 0.793547 Br\n0.749999 0.222322 0.706452 Br\n0.250000 0.443120 0.862732 Br\n0.250000 0.943120 0.637267 Br\n0.250000 0.777678 0.293547 Br\n0.250000 0.277678 0.206452 Br\n0.250000 0.629606 0.552484 Br\n0.250000 0.129606 0.947515 Br\n0.749999 0.056880 0.362732 Br\n0.749999 0.870394 0.052484 Br\n0.749999 0.556880 0.137268 Br\n",
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{
"id": "jvasp-46821",
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"updated_at": "2022-09-04T14:38:10.749939Z",
"structure_string": "Li3 Co4 S8\n1.0\n-0.000000 -0.000000 -6.735094\n1.954695 6.202296 -3.367547\n5.833104 0.005952 -3.367547\nLi Co S\n3 4 8\ndirect\n0.356474 0.426537 0.359227 Li\n0.857761 0.426537 0.359227 Li\n0.356520 0.426527 0.860435 Li\n0.998734 0.999122 0.003411 Co\n0.996716 0.990449 0.508781 Co\n0.504053 0.990449 0.508781 Co\n0.504047 0.990492 0.001415 Co\n0.267651 0.193227 0.271471 S\n0.769414 0.187594 0.273578 S\n0.730312 0.807757 0.233719 S\n0.228212 0.807757 0.233719 S\n0.269766 0.187583 0.773230 S\n0.769421 0.187583 0.773230 S\n0.228193 0.807762 0.735853 S\n0.730183 0.803875 0.735760 S\n",
"nsites": 15,
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],
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"formula_full": "Li3 Co4 S8",
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{
"id": "jvasp-109512",
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"updated_at": "2022-09-04T14:38:10.756090Z",
"structure_string": "Cr1 Ga1 Ru2\n1.0\n3.665892 -0.000000 2.116504\n1.221964 3.456236 2.116504\n0.000000 -0.000000 4.233007\nCr Ga Ru\n1 1 2\ndirect\n0.499999 0.500001 0.500000 Cr\n0.000000 0.000000 0.000000 Ga\n0.250000 0.250000 0.250000 Ru\n0.749999 0.750001 0.750000 Ru\n",
"nsites": 4,
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"elements": [
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],
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"density": 10.027049520957087,
"density_atomic": 0.07458095652530582,
"volume": 53.63299408264861,
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"formula_full": "Cr1 Ga1 Ru2",
"formula_reduced": "CrGaRu2",
"formula_anonymous": "ABC2",
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"spacegroup": 225
},
{
"id": "jvasp-46403",
"created_at": "2022-09-04T14:38:10.760045Z",
"updated_at": "2022-09-04T14:38:10.760082Z",
"structure_string": "Li1 Sb1 Te2 W1 O12\n1.0\n5.084708 0.003518 0.001537\n-0.004477 5.332048 -0.048297\n-0.021744 -0.457611 7.357129\nLi Sb Te W O\n1 1 2 1 12\ndirect\n0.998716 0.578382 0.715288 Li\n0.499301 0.500071 0.491329 Sb\n0.503904 0.507095 -0.000941 Te\n0.000447 0.003702 0.496480 Te\n0.001711 0.012926 0.004065 W\n0.694572 0.193485 0.940042 O\n0.821232 0.314707 0.569521 O\n0.193329 0.310945 0.058447 O\n0.637448 0.505743 0.241295 O\n0.364408 0.496926 0.753068 O\n0.166121 0.679261 0.443874 O\n0.875381 0.005828 0.246634 O\n0.303087 0.811583 0.057746 O\n0.112019 -0.009880 0.752415 O\n0.316804 0.173300 0.431374 O\n0.812186 0.690332 0.933859 O\n0.699338 0.811201 0.572704 O\n",
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"elements": [
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],
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"formula_full": "Li1 Sb1 Te2 W1 O12",
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{
"id": "jvasp-14501",
"created_at": "2022-09-04T14:38:10.762899Z",
"updated_at": "2022-09-04T14:38:10.762909Z",
"structure_string": "Nd1 Pd3\n1.0\n4.195940 0.000000 0.000000\n0.000000 4.195940 0.000000\n-0.000000 -0.000000 4.195940\nNd Pd\n1 3\ndirect\n0.000000 0.000000 0.000000 Nd\n0.500000 0.000000 0.500000 Pd\n0.000000 0.500000 0.500000 Pd\n0.500000 0.500000 0.000000 Pd\n",
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"volume": 73.8733524264366,
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},
{
"id": "jvasp-108909",
"created_at": "2022-09-04T14:38:10.765831Z",
"updated_at": "2022-09-04T14:38:10.765849Z",
"structure_string": "Tb4 Cd2 Cu4\n1.0\n7.538362 0.000000 0.000000\n0.000000 7.538362 0.000000\n-0.000000 -0.000000 3.692062\nTb Cd Cu\n4 2 4\ndirect\n0.674142 0.174142 0.500000 Tb\n0.325857 0.825857 0.500000 Tb\n0.174142 0.325857 0.500000 Tb\n0.825857 0.674142 0.500000 Tb\n0.000000 0.000000 0.000000 Cd\n0.500000 0.500000 -0.000000 Cd\n0.120123 0.620123 -0.000000 Cu\n0.879877 0.379877 -0.000000 Cu\n0.620123 0.879877 -0.000000 Cu\n0.379877 0.120123 -0.000000 Cu\n",
"nsites": 10,
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"Cd",
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],
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"density_atomic": 0.04766252398121904,
"volume": 209.80844413402033,
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"formula_full": "Tb4 Cd2 Cu4",
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"formula_anonymous": "AB2C2",
"energy_above_hull": 0.0,
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{
"id": "jvasp-14526",
"created_at": "2022-09-04T14:38:10.773838Z",
"updated_at": "2022-09-04T14:38:10.773858Z",
"structure_string": "Er1 Rh1\n1.0\n3.380664 0.000000 0.000000\n0.000000 3.380664 0.000000\n-0.000000 0.000000 3.380664\nEr Rh\n1 1\ndirect\n0.000000 0.000000 0.000000 Er\n0.499999 0.499999 0.499999 Rh\n",
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{
"id": "jvasp-22965",
"created_at": "2022-09-04T14:38:10.774642Z",
"updated_at": "2022-09-04T14:38:10.774661Z",
"structure_string": "Sm8 Re4 O20\n1.0\n8.685784 -0.000000 -0.000000\n0.000000 8.685784 0.000000\n0.000000 0.000000 5.765193\nSm Re O\n8 4 20\ndirect\n0.857740 0.150025 0.249495 Sm\n0.650025 0.642259 0.249495 Sm\n0.349975 0.357741 0.249495 Sm\n0.142259 0.849975 0.249495 Sm\n0.357741 0.650025 0.750504 Sm\n0.150025 0.142259 0.750504 Sm\n0.849975 0.857740 0.750504 Sm\n0.642259 0.349975 0.750504 Sm\n-0.000000 0.500000 0.453879 Re\n0.500000 0.000000 0.546121 Re\n0.500000 0.000000 0.152608 Re\n-0.000000 0.500000 0.847392 Re\n0.091069 0.701475 0.897976 O\n0.408931 0.798525 0.102024 O\n0.701475 0.908931 0.102024 O\n0.500000 0.500000 0.500000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.500000 0.000000 O\n0.000000 0.000000 0.000000 O\n0.798525 0.591069 0.897976 O\n0.908931 0.298525 0.897976 O\n0.798847 0.410182 0.394689 O\n0.701153 0.089817 0.605311 O\n0.589817 0.798847 0.605311 O\n0.410182 0.201153 0.605311 O\n0.298847 0.910182 0.605311 O\n0.591069 0.201475 0.102024 O\n0.910182 0.701153 0.394689 O\n0.089817 0.298847 0.394689 O\n0.201153 0.589817 0.394689 O\n0.201475 0.408931 0.897976 O\n0.298525 0.091069 0.102024 O\n",
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{
"id": "jvasp-76973",
"created_at": "2022-09-04T14:38:10.777090Z",
"updated_at": "2022-09-04T14:38:10.777114Z",
"structure_string": "Zn2 Cu1 Rh1\n1.0\n-8.289637 -0.000000 -4.786025\n-8.452063 -0.087956 5.067354\n-5.539104 8.151136 0.021960\nZn Cu Rh\n2 1 1\ndirect\n0.753350 -0.000000 -0.000000 Zn\n0.246651 -0.000000 -0.000000 Zn\n0.000000 0.000000 0.000000 Cu\n0.500000 -0.000000 -0.000000 Rh\n",
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{
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"created_at": "2022-09-04T14:38:10.779988Z",
"updated_at": "2022-09-04T14:38:10.780009Z",
"structure_string": "K2 Li8 Cr2 O10\n1.0\n5.544533 -0.010260 0.007481\n-2.755481 5.067325 -0.032409\n-1.185305 -0.900496 8.055575\nK Li Cr O\n2 8 2 10\ndirect\n0.396522 0.251118 0.590719 K\n0.603476 0.748880 0.409281 K\n0.439006 0.640276 0.914509 Li\n0.330371 -0.000378 0.874628 Li\n0.899540 0.614496 0.914628 Li\n0.115637 0.669644 0.623611 Li\n0.884361 0.330354 0.376389 Li\n0.100458 0.385502 0.085372 Li\n0.669627 0.000377 0.125372 Li\n0.560993 0.359722 0.085491 Li\n0.136159 0.909523 0.220976 Cr\n0.863840 0.090475 0.779024 Cr\n0.224441 0.267050 0.913507 O\n0.748870 0.232433 0.940666 O\n0.487708 0.833939 0.726355 O\n0.942342 0.824851 0.729939 O\n0.911056 0.275297 0.617418 O\n0.088943 0.724702 0.382582 O\n0.057656 0.175147 0.270061 O\n0.512290 0.166059 0.273646 O\n0.251128 0.767565 0.059334 O\n0.775557 0.732948 0.086493 O\n",
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{
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"formula_full": "Yb4 V4 O14",
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},
{
"id": "jvasp-33182",
"created_at": "2022-09-04T14:38:10.787709Z",
"updated_at": "2022-09-04T14:38:10.787733Z",
"structure_string": "Pb4 Se1 Br6\n1.0\n4.256743 -0.000251 1.001800\n1.174942 8.644123 4.554686\n0.030786 0.049527 9.411794\nPb Se Br\n4 1 6\ndirect\n-0.008620 0.008964 0.005333 Pb\n0.230513 0.547126 0.988879 Pb\n0.500421 0.530607 0.465712 Pb\n0.738583 0.019597 0.500097 Pb\n0.027093 0.690449 0.252465 Se\n0.363555 0.090385 0.179614 Br\n0.636301 0.844047 0.880365 Br\n0.107772 0.183822 0.597559 Br\n0.875114 0.423724 0.823059 Br\n0.313817 0.770854 0.598406 Br\n0.694063 0.372107 0.236807 Br\n",
"nsites": 11,
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"elements": [
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],
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"volume": 345.14878820688875,
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"formula_full": "Pb4 Se1 Br6",
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"spacegroup": 8
}
]
}