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{
"id": "jvasp-34441",
"created_at": "2022-09-04T14:38:13.067044Z",
"updated_at": "2022-09-04T14:38:13.067076Z",
"structure_string": "Cd2 C4 O8\n1.0\n0.000000 5.911163 -0.061787\n5.256133 0.000000 0.000000\n0.000000 -3.514362 -5.329300\nCd C O\n2 4 8\ndirect\n0.000000 0.000000 0.000000 Cd\n0.000000 0.500000 0.500000 Cd\n0.456412 0.877700 0.918116 C\n0.543588 0.122299 0.081885 C\n0.456412 0.622299 0.418116 C\n0.543588 0.377701 0.581885 C\n0.373575 0.267209 0.610763 O\n0.214340 0.696735 0.322916 O\n0.785660 0.303264 0.677085 O\n0.214341 0.803264 0.822916 O\n0.626425 0.732790 0.389237 O\n0.626425 0.767209 0.889237 O\n0.785660 0.196736 0.177085 O\n0.373575 0.232790 0.110763 O\n",
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{
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"structure_string": "Mg4 Mn4 O10\n1.0\n3.608286 0.000000 0.000000\n0.000000 5.277247 0.000000\n0.000000 0.000000 10.417996\nMg Mn O\n4 4 10\ndirect\n0.500001 0.263672 0.349699 Mg\n0.500001 0.736313 0.150302 Mg\n0.500001 0.763672 0.650301 Mg\n0.500001 0.236313 0.849698 Mg\n0.000000 0.228790 0.616857 Mn\n0.000000 0.771200 0.883143 Mn\n0.000000 0.271199 0.116858 Mn\n0.000000 0.728790 0.383143 Mn\n0.500001 0.176940 0.655764 O\n0.000000 0.866575 0.561610 O\n0.500001 0.676940 0.344237 O\n0.500001 0.323052 0.155767 O\n0.000000 0.499994 0.750000 O\n0.000000 0.633413 0.061609 O\n0.000000 0.133412 0.938391 O\n0.000000 -0.000006 0.250000 O\n0.000000 0.366574 0.438391 O\n0.500001 0.823052 0.844234 O\n",
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"spacegroup": 55
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{
"id": "jvasp-119464",
"created_at": "2022-09-04T14:38:33.676954Z",
"updated_at": "2022-09-04T14:38:33.676979Z",
"structure_string": "K4 Ba2 As10\n1.0\n6.620047 0.009769 0.000000\n-1.968896 6.320488 0.000000\n-0.000000 0.000000 11.727007\nK Ba As\n4 2 10\ndirect\n0.766103 0.233897 0.850451 K\n0.233897 0.766103 0.350451 K\n0.853416 0.146585 0.228401 K\n0.146584 0.853416 0.728401 K\n0.607860 0.392140 0.526114 Ba\n0.392139 0.607861 0.026114 Ba\n0.301158 0.381883 0.760395 As\n0.698842 0.618117 0.260395 As\n0.381883 0.301158 0.260395 As\n0.618117 0.698842 0.760395 As\n0.946402 0.053599 0.504758 As\n0.053598 0.946401 0.004758 As\n0.106587 0.414674 0.582198 As\n0.893413 0.585326 0.082198 As\n0.414674 0.106588 0.082198 As\n0.585325 0.893413 0.582198 As\n",
"nsites": 16,
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"density": 3.9923582217244724,
"density_atomic": 0.03259278870526731,
"volume": 490.9061370809993,
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"formula_full": "K4 Ba2 As10",
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"spacegroup": 36
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{
"id": "jvasp-69163",
"created_at": "2022-09-04T14:35:47.122262Z",
"updated_at": "2022-09-04T14:35:47.122297Z",
"structure_string": "Ba1 Ca1 Br2\n1.0\n4.202282 0.000000 0.000000\n0.000000 4.202128 0.000000\n0.000000 0.000000 7.943162\nBa Ca Br\n1 1 2\ndirect\n0.500000 0.500000 0.810460 Ba\n0.000000 0.000000 0.389650 Ca\n0.000000 0.000000 0.006793 Br\n0.500000 0.500000 0.293095 Br\n",
"nsites": 4,
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{
"id": "jvasp-68960",
"created_at": "2022-09-04T14:36:18.665418Z",
"updated_at": "2022-09-04T14:36:18.665434Z",
"structure_string": "Ba1 Ca1 Br2\n1.0\n4.202621 0.000000 0.000000\n0.000000 4.202621 0.000000\n0.000000 0.000000 7.942024\nBa Ca Br\n1 1 2\ndirect\n0.500000 0.500000 0.810577 Ba\n0.000000 0.000000 0.389702 Ca\n0.000000 0.000000 0.006735 Br\n0.500000 0.500000 0.292985 Br\n",
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{
"id": "jvasp-50916",
"created_at": "2022-09-04T14:36:33.220109Z",
"updated_at": "2022-09-04T14:36:33.220132Z",
"structure_string": "Sr2 Sc4 O8\n1.0\n-3.287198 3.287198 4.648987\n3.287198 -3.287198 4.648987\n3.287198 3.287198 -4.648987\nSr Sc O\n2 4 8\ndirect\n0.375000 0.125000 0.250000 Sr\n0.625000 0.875001 0.750001 Sr\n0.500000 0.500000 0.000000 Sc\n0.000000 0.000000 0.500000 Sc\n-0.000000 0.500000 -0.000000 Sc\n-0.000000 0.500000 0.500000 Sc\n0.770017 0.310078 0.040035 O\n0.810078 0.270043 0.540061 O\n0.229982 0.270017 0.959940 O\n0.229957 0.270018 0.540036 O\n0.770043 0.729983 0.459965 O\n0.770018 0.729984 0.040061 O\n0.189923 0.729957 0.459940 O\n0.229984 0.689923 0.959965 O\n",
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"elements": [
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"volume": 200.94169027875364,
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"spacegroup": 227
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{
"id": "jvasp-69288",
"created_at": "2022-09-04T14:35:59.733628Z",
"updated_at": "2022-09-04T14:35:59.733655Z",
"structure_string": "Ba1 Ca1 Br2\n1.0\n4.202532 0.000000 0.000000\n0.000000 4.202532 0.000000\n-0.000000 0.000000 7.942601\nBa Ca Br\n1 1 2\ndirect\n0.500000 0.500000 0.810464 Ba\n0.000000 0.000000 0.389647 Ca\n0.000000 0.000000 0.006764 Br\n0.500000 0.500000 0.293124 Br\n",
"nsites": 4,
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"volume": 140.2764621523544,
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"formula_full": "Ba1 Ca1 Br2",
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{
"id": "jvasp-10577",
"created_at": "2022-09-04T14:37:19.861963Z",
"updated_at": "2022-09-04T14:37:19.861988Z",
"structure_string": "Sm2 P10\n1.0\n0.000000 4.993731 0.023845\n9.568682 0.000000 0.000000\n0.000000 -1.158389 -5.320279\nSm P\n2 10\ndirect\n0.988506 0.250000 0.649854 Sm\n0.011493 0.750000 0.350145 Sm\n0.718410 0.250000 0.100739 P\n0.281589 0.750000 0.899260 P\n0.382334 0.408756 0.043693 P\n0.617665 0.908756 0.956306 P\n0.617665 0.591244 0.956306 P\n0.382334 0.091244 0.043693 P\n0.287876 0.468994 0.402303 P\n0.712123 0.968994 0.597697 P\n0.712123 0.531006 0.597697 P\n0.287876 0.031006 0.402303 P\n",
"nsites": 12,
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"elements": [
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"density": 3.991578707966577,
"density_atomic": 0.047252123105221866,
"volume": 253.95684281271735,
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"formula_full": "Sm2 P10",
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},
{
"id": "jvasp-68685",
"created_at": "2022-09-04T14:35:47.324241Z",
"updated_at": "2022-09-04T14:35:47.324267Z",
"structure_string": "Li1 Be2 Sb1\n1.0\n3.520917 0.000000 0.000000\n-0.000000 3.520917 0.000000\n-0.000000 -0.000000 4.923898\nLi Be Sb\n1 2 1\ndirect\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.749286 Be\n0.000000 0.000000 0.250715 Be\n0.500000 0.500000 0.000000 Sb\n",
"nsites": 4,
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"volume": 61.04085702949231,
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"formula_full": "Li1 Be2 Sb1",
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},
{
"id": "jvasp-5641",
"created_at": "2022-09-04T14:38:37.886485Z",
"updated_at": "2022-09-04T14:38:37.886509Z",
"structure_string": "Sn8 Cl16\n1.0\n0.000000 9.230912 -0.006798\n4.409452 0.000000 0.000000\n0.000000 -0.010921 -15.506684\nSn Cl\n8 16\ndirect\n0.577373 0.749800 0.383845 Sn\n0.422627 0.249800 0.116155 Sn\n0.422627 0.250200 0.616155 Sn\n0.577373 0.750200 0.883845 Sn\n0.077381 0.250084 0.366158 Sn\n0.922619 0.750084 0.133842 Sn\n0.922619 0.749916 0.633842 Sn\n0.077381 0.249916 0.866158 Sn\n0.078800 0.249939 0.571392 Cl\n0.921200 0.749939 0.928608 Cl\n0.421202 0.249962 0.321392 Cl\n0.578798 0.749961 0.178608 Cl\n0.578798 0.750038 0.678608 Cl\n0.421202 0.250038 0.821392 Cl\n0.344330 0.750051 0.990159 Cl\n0.844320 0.250157 0.259845 Cl\n0.655670 0.249948 0.009841 Cl\n0.344330 0.749948 0.490159 Cl\n0.078800 0.250060 0.071392 Cl\n0.155680 0.750156 0.240155 Cl\n0.155680 0.749843 0.740155 Cl\n0.844320 0.249843 0.759845 Cl\n0.655670 0.250051 0.509841 Cl\n0.921200 0.750060 0.428608 Cl\n",
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{
"id": "jvasp-22651",
"created_at": "2022-09-04T14:36:18.451431Z",
"updated_at": "2022-09-04T14:36:18.451463Z",
"structure_string": "Sn4 Cl8\n1.0\n4.408712 0.000000 0.000000\n0.000000 7.752880 0.000000\n0.000000 0.000000 9.233095\nSn Cl\n4 8\ndirect\n0.750000 0.767682 0.577380 Sn\n0.250000 0.232318 0.422620 Sn\n0.250000 0.732318 0.077380 Sn\n0.750000 0.267682 0.922621 Sn\n0.250000 0.519739 0.844357 Cl\n0.250000 0.142729 0.078791 Cl\n0.250000 0.019739 0.655644 Cl\n0.750000 0.480261 0.155644 Cl\n0.750000 0.857271 0.921209 Cl\n0.750000 0.357271 0.578791 Cl\n0.250000 0.642729 0.421209 Cl\n0.750000 0.980261 0.344356 Cl\n",
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{
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"created_at": "2022-09-04T14:36:09.757530Z",
"updated_at": "2022-09-04T14:36:09.757550Z",
"structure_string": "K2 Zn2 Sb2\n1.0\n4.576070 0.000000 0.000000\n-2.288035 3.962994 -0.000000\n0.000000 0.000000 10.383511\nK Zn Sb\n2 2 2\ndirect\n0.000000 0.000000 0.000000 K\n0.000000 0.000000 0.500000 K\n0.333332 0.666666 0.750000 Zn\n0.666667 0.333333 0.250000 Zn\n0.333332 0.666666 0.250000 Sb\n0.666667 0.333333 0.750000 Sb\n",
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}
]
}