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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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{
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"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",
"nsites": 2,
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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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"elements": [
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"Cu"
],
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"density_atomic": 0.04766252398121904,
"volume": 209.80844413402033,
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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",
"nsites": 4,
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"volume": 73.8733524264366,
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},
{
"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",
"nsites": 17,
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"elements": [
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],
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"density_atomic": 0.08527555914032568,
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"formula_full": "Li1 Sb1 Te2 W1 O12",
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{
"id": "jvasp-109512",
"created_at": "2022-09-04T14:38:10.756071Z",
"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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"Ru"
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"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-46821",
"created_at": "2022-09-04T14:38:10.749918Z",
"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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"elements": [
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"density": 3.4976345052693825,
"density_atomic": 0.06157934601310998,
"volume": 243.58816666884647,
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"formula_full": "Li3 Co4 S8",
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"formula_anonymous": "A3B4C8",
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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",
"nsites": 24,
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},
{
"id": "jvasp-55688",
"created_at": "2022-09-04T14:38:10.749312Z",
"updated_at": "2022-09-04T14:38:10.749341Z",
"structure_string": "Tl2 B12 H12\n1.0\n6.529639 -0.000000 3.769889\n2.176547 6.156203 3.769889\n-0.000000 -0.000000 7.539778\nTl B H\n2 12 12\ndirect\n0.250000 0.250000 0.250000 Tl\n0.750001 0.750000 0.750000 Tl\n0.218256 0.781744 0.052514 B\n0.947486 0.781744 0.218255 B\n0.218255 0.052514 0.947486 B\n0.947486 0.218255 0.052514 B\n0.052515 0.947485 0.218255 B\n0.781745 0.218255 0.947486 B\n0.052515 0.781744 0.947486 B\n0.781745 0.052514 0.218255 B\n0.947486 0.052514 0.781745 B\n0.218256 0.947485 0.781745 B\n0.052515 0.218255 0.781745 B\n0.781745 0.947485 0.052514 B\n0.907147 0.626864 0.373136 H\n0.373136 0.092853 0.907147 H\n0.907147 0.373136 0.092853 H\n0.092854 0.907147 0.373136 H\n0.626864 0.373136 0.907147 H\n0.092853 0.626864 0.907147 H\n0.626864 0.092853 0.373136 H\n0.907147 0.092853 0.626864 H\n0.373137 0.907147 0.626864 H\n0.626864 0.907147 0.092853 H\n0.373137 0.626864 0.092853 H\n0.092853 0.373136 0.626864 H\n",
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{
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"created_at": "2022-09-04T14:38:10.744012Z",
"updated_at": "2022-09-04T14:38:10.744037Z",
"structure_string": "Sm4 As8 Au4\n1.0\n4.072135 0.000000 0.000000\n-0.000000 4.108217 0.000000\n0.000000 0.000000 20.528292\nSm As Au\n4 8 4\ndirect\n0.250000 0.227535 0.117627 Sm\n0.750001 0.727536 0.382373 Sm\n0.250000 0.272465 0.617627 Sm\n0.750001 0.772465 0.882373 Sm\n0.250000 0.706535 0.001655 As\n0.750001 0.731374 0.154845 As\n0.250000 0.231374 0.345154 As\n0.750001 0.206535 0.498345 As\n0.250000 0.793466 0.501655 As\n0.750001 0.768627 0.654845 As\n0.250000 0.268626 0.845154 As\n0.750001 0.293465 0.998345 As\n0.250000 0.699965 0.246853 Au\n0.750001 0.199965 0.253147 Au\n0.250000 0.800036 0.746852 Au\n0.750001 0.300035 0.753147 Au\n",
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{
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"created_at": "2022-09-04T14:38:10.741954Z",
"updated_at": "2022-09-04T14:38:10.741975Z",
"structure_string": "Ba8 O2 F12\n1.0\n4.453964 -7.714491 0.000000\n4.453964 7.714491 -0.000000\n0.000000 0.000000 6.582820\nBa O F\n8 2 12\ndirect\n0.365927 0.182964 0.020782 Ba\n0.666666 0.333333 0.532619 Ba\n0.817035 0.634072 0.020782 Ba\n0.817036 0.182963 0.020782 Ba\n0.182963 0.817036 0.520782 Ba\n0.333333 0.666666 0.032619 Ba\n0.182964 0.365927 0.520782 Ba\n0.634072 0.817035 0.520782 Ba\n0.666666 0.333333 0.908163 O\n0.333333 0.666666 0.408163 O\n0.149811 0.299621 0.111279 F\n0.468832 0.937665 0.779305 F\n0.062334 0.531167 0.779305 F\n0.850189 0.149810 0.611279 F\n0.149810 0.850189 0.111279 F\n0.299621 0.149811 0.611279 F\n0.531167 0.062334 0.279305 F\n0.850189 0.700378 0.611279 F\n0.531167 0.468832 0.279305 F\n0.468832 0.531167 0.779305 F\n0.937665 0.468832 0.279305 F\n0.700378 0.850189 0.111279 F\n",
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],
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"formula_full": "Ba8 O2 F12",
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"spacegroup": 186
},
{
"id": "jvasp-47439",
"created_at": "2022-09-04T14:38:10.741945Z",
"updated_at": "2022-09-04T14:38:10.741974Z",
"structure_string": "Li3 Mn3 O5 F3\n1.0\n5.719584 0.015963 0.007361\n-2.630843 5.180621 0.009279\n-2.858246 -1.784052 4.829132\nLi Mn O F\n3 3 5 3\ndirect\n0.007562 0.027923 0.991046 Li\n0.242073 0.619379 0.871744 Li\n0.499196 0.226704 0.754185 Li\n0.750889 0.130749 0.383031 Mn\n0.749243 0.612296 0.389238 Mn\n0.248296 0.625854 0.373981 Mn\n0.755022 0.383740 0.595900 O\n0.301630 0.425407 0.161253 O\n0.715553 0.871721 0.576715 O\n0.783331 0.376595 0.176305 O\n0.197240 0.827517 0.586919 O\n0.264609 0.380514 0.647267 F\n0.239455 0.870135 0.100070 F\n0.745890 0.871462 0.142343 F\n",
"nsites": 14,
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"elements": [
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"formula_full": "Li3 Mn3 O5 F3",
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}
]
}