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{
"id": "oqmd-55809",
"created_at": "2022-09-04T15:21:06.485781Z",
"updated_at": "2022-09-04T15:21:06.485808Z",
"structure_string": "Cs8 Zn4 Bi8 Se20\n1.0\n16.637087 0.000000 0.000000\n0.000000 4.308229 0.000000\n0.000000 0.000000 19.038411\nBi Cs Se Zn\n8 8 20 4\ndirect\n0.252165 0.250001 0.017409 Bi\n0.207294 0.750000 0.198443 Bi\n0.707294 0.750000 0.301557 Bi\n0.752165 0.250001 0.482591 Bi\n0.247835 0.750000 0.517409 Bi\n0.292706 0.250001 0.698443 Bi\n0.792706 0.250001 0.801557 Bi\n0.747835 0.750000 0.982591 Bi\n0.960334 0.250001 0.117508 Cs\n0.494472 0.750000 0.123092 Cs\n0.994472 0.750000 0.376908 Cs\n0.460334 0.250001 0.382493 Cs\n0.539666 0.750000 0.617508 Cs\n0.005528 0.250001 0.623092 Cs\n0.505528 0.250001 0.876908 Cs\n0.039666 0.750000 0.882492 Cs\n0.638030 0.250001 0.027218 Se\n0.133238 0.750000 0.060288 Se\n0.319522 0.250001 0.151446 Se\n0.787140 0.750000 0.155951 Se\n0.604653 0.250001 0.243661 Se\n0.104652 0.250001 0.256339 Se\n0.287140 0.750000 0.344049 Se\n0.819522 0.250001 0.348554 Se\n0.633238 0.750000 0.439712 Se\n0.138030 0.250001 0.472783 Se\n0.861970 0.750000 0.527217 Se\n0.366762 0.250001 0.560288 Se\n0.180478 0.750000 0.651446 Se\n0.712860 0.250001 0.655951 Se\n0.895347 0.750000 0.743661 Se\n0.395347 0.750000 0.756339 Se\n0.212860 0.250001 0.844049 Se\n0.680478 0.750000 0.848554 Se\n0.866762 0.250001 0.939712 Se\n0.361970 0.750000 0.972782 Se\n0.704561 0.250001 0.144242 Zn\n0.204562 0.250001 0.355758 Zn\n0.795439 0.750000 0.644242 Zn\n0.295439 0.750000 0.855758 Zn\n",
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{
"id": "oqmd-57765",
"created_at": "2022-09-04T15:32:00.410541Z",
"updated_at": "2022-09-04T15:32:00.410553Z",
"structure_string": "Sr8 Bi12 Se26\n1.0\n18.618359 0.000000 0.001512\n0.000000 4.259104 0.000000\n-0.173131 0.000000 17.195181\nBi Se Sr\n12 26 8\ndirect\n0.119340 0.750001 0.009957 Bi\n0.521906 0.250001 0.170330 Bi\n0.954948 0.750001 0.187215 Bi\n0.380419 0.750001 0.326432 Bi\n0.981624 0.250001 0.393201 Bi\n0.578242 0.250001 0.416835 Bi\n0.421758 0.750001 0.583165 Bi\n0.018376 0.750001 0.606799 Bi\n0.619581 0.250001 0.673567 Bi\n0.045052 0.250001 0.812785 Bi\n0.478093 0.750001 0.829670 Bi\n0.880660 0.250001 0.990043 Bi\n0.484688 0.750001 0.068838 Se\n0.821546 0.750001 0.079848 Se\n0.038880 0.250001 0.105401 Se\n0.237856 0.750001 0.105996 Se\n0.665355 0.250001 0.123792 Se\n0.360722 0.250001 0.218838 Se\n0.872865 0.250001 0.265009 Se\n0.555866 0.750001 0.301094 Se\n0.062176 0.750001 0.304508 Se\n0.235576 0.750001 0.357308 Se\n0.723081 0.250001 0.383284 Se\n0.410017 0.250001 0.459518 Se\n0.912636 0.750001 0.478156 Se\n0.087364 0.250001 0.521844 Se\n0.589982 0.750001 0.540482 Se\n0.276919 0.750001 0.616716 Se\n0.764424 0.250001 0.642692 Se\n0.937824 0.250001 0.695492 Se\n0.444134 0.250001 0.698906 Se\n0.127135 0.750001 0.734991 Se\n0.639278 0.750001 0.781162 Se\n0.334645 0.750001 0.876207 Se\n0.762144 0.250001 0.894004 Se\n0.961120 0.750001 0.894599 Se\n0.178454 0.250001 0.920151 Se\n0.515312 0.250001 0.931162 Se\n0.340416 0.250001 0.013533 Sr\n0.180123 0.250001 0.229029 Sr\n0.729069 0.750001 0.243071 Sr\n0.246189 0.250001 0.488269 Sr\n0.753811 0.750001 0.511731 Sr\n0.270930 0.250001 0.756929 Sr\n0.819877 0.750001 0.770971 Sr\n0.659584 0.750001 0.986467 Sr\n",
"nsites": 46,
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"elements": [
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],
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"density": 6.407773821909452,
"density_atomic": 0.03373580516733716,
"volume": 1363.5364495327644,
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"formula_full": "Sr8 Bi12 Se26",
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"spacegroup": 11
},
{
"id": "oqmd-61699",
"created_at": "2022-09-04T15:21:34.301289Z",
"updated_at": "2022-09-04T15:21:34.301318Z",
"structure_string": "K8 Ru4 I20 N4 O4\n1.0\n7.824150 0.000000 0.000000\n0.000000 11.568268 0.000000\n0.000000 0.000000 15.063038\nI K N O Ru\n20 8 4 4 4\ndirect\n0.470707 0.250000 0.002340 I\n0.190619 0.012892 0.112067 I\n0.190619 0.487108 0.112067 I\n0.910144 0.250000 0.223253 I\n0.894208 0.750000 0.244441 I\n0.394209 0.250000 0.255559 I\n0.410143 0.750000 0.276747 I\n0.690619 0.512892 0.387933 I\n0.690619 0.987108 0.387933 I\n0.970706 0.750000 0.497661 I\n0.029294 0.250000 0.502340 I\n0.309381 0.012892 0.612067 I\n0.309381 0.487108 0.612067 I\n0.589857 0.250000 0.723253 I\n0.605791 0.750000 0.744441 I\n0.105792 0.250000 0.755559 I\n0.089856 0.750000 0.776747 I\n0.809381 0.512892 0.887933 I\n0.809381 0.987108 0.887933 I\n0.529293 0.750000 0.997661 I\n0.657698 0.000628 0.142555 K\n0.657698 0.499372 0.142555 K\n0.157698 0.500628 0.357445 K\n0.157698 0.999372 0.357445 K\n0.842302 0.000628 0.642555 K\n0.842302 0.499372 0.642555 K\n0.342302 0.500628 0.857445 K\n0.342302 0.999372 0.857445 K\n0.040380 0.250000 0.021123 N\n0.540379 0.750000 0.478877 N\n0.459621 0.250000 0.521123 N\n0.959620 0.750000 0.978877 N\n0.065676 0.750000 0.033752 O\n0.565676 0.250000 0.466248 O\n0.434325 0.750000 0.533752 O\n0.934324 0.250000 0.966248 O\n0.185593 0.250000 0.109566 Ru\n0.685594 0.750000 0.390434 Ru\n0.314406 0.250000 0.609566 Ru\n0.814407 0.750000 0.890434 Ru\n",
"nsites": 40,
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"density_atomic": 0.02933877053575232,
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"formula_full": "K8 Ru4 I20 N4 O4",
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"spacegroup": 62
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{
"id": "oqmd-12025",
"created_at": "2022-09-04T15:18:02.120210Z",
"updated_at": "2022-09-04T15:18:02.120237Z",
"structure_string": "Cs20 Si4 P12\n1.0\n14.291652 0.000000 0.000000\n0.000000 6.001040 0.000000\n0.000000 0.000000 15.895782\nCs P Si\n20 12 4\ndirect\n0.649518 0.750000 0.046205 Cs\n0.060871 0.250000 0.049801 Cs\n0.543973 0.250000 0.143283 Cs\n0.886788 0.750000 0.188118 Cs\n0.270838 0.250000 0.208089 Cs\n0.770838 0.250000 0.291911 Cs\n0.386788 0.750000 0.311883 Cs\n0.043974 0.250000 0.356717 Cs\n0.560871 0.250000 0.450199 Cs\n0.149518 0.750000 0.453795 Cs\n0.850482 0.250000 0.546205 Cs\n0.439128 0.750000 0.549801 Cs\n0.956027 0.750000 0.643283 Cs\n0.613212 0.250000 0.688118 Cs\n0.229162 0.750000 0.708088 Cs\n0.729162 0.750000 0.791911 Cs\n0.113212 0.250000 0.811883 Cs\n0.456026 0.750000 0.856717 Cs\n0.939129 0.750000 0.950199 Cs\n0.350482 0.250000 0.953795 Cs\n0.803920 0.250000 0.070531 P\n0.392824 0.750000 0.087344 P\n0.137098 0.750000 0.165918 P\n0.637098 0.750000 0.334082 P\n0.892824 0.750000 0.412657 P\n0.303919 0.250000 0.429469 P\n0.696080 0.750000 0.570531 P\n0.107176 0.250000 0.587344 P\n0.362902 0.250000 0.665918 P\n0.862902 0.250000 0.834082 P\n0.607176 0.250000 0.912657 P\n0.196081 0.750000 0.929469 P\n0.240394 0.750000 0.062669 Si\n0.740394 0.750000 0.437331 Si\n0.259606 0.250000 0.562669 Si\n0.759606 0.250000 0.937331 Si\n",
"nsites": 36,
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"elements": [
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"P",
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],
"chemical_system": "Cs-P-Si",
"density": 3.8272184258469695,
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"volume": 1363.2981717351802,
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"formula_full": "Cs20 Si4 P12",
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{
"id": "oqmd-1338846",
"created_at": "2022-09-04T15:46:03.318948Z",
"updated_at": "2022-09-04T15:46:03.318963Z",
"structure_string": "Rb6 Pb32\n1.0\n9.784323 0.000000 0.000000\n0.000000 9.784323 0.000000\n0.000000 0.000000 14.239770\nPb Rb\n32 6\ndirect\n0.359369 0.149304 0.061978 Pb\n0.850696 0.359369 0.061978 Pb\n0.149304 0.640631 0.061978 Pb\n0.640631 0.850696 0.061978 Pb\n0.657144 0.133986 0.188379 Pb\n0.133986 0.342856 0.188379 Pb\n0.866014 0.657144 0.188379 Pb\n0.342856 0.866014 0.188379 Pb\n0.366014 0.157144 0.311621 Pb\n0.842856 0.366014 0.311621 Pb\n0.157144 0.633986 0.311621 Pb\n0.633986 0.842856 0.311621 Pb\n0.649304 0.140631 0.438023 Pb\n0.140631 0.350696 0.438023 Pb\n0.859369 0.649304 0.438023 Pb\n0.350696 0.859369 0.438023 Pb\n0.350696 0.140631 0.561978 Pb\n0.859369 0.350696 0.561978 Pb\n0.140631 0.649304 0.561978 Pb\n0.649304 0.859369 0.561978 Pb\n0.633986 0.157144 0.688380 Pb\n0.157144 0.366014 0.688380 Pb\n0.842856 0.633986 0.688380 Pb\n0.366014 0.842856 0.688380 Pb\n0.342856 0.133986 0.811621 Pb\n0.866014 0.342856 0.811621 Pb\n0.133986 0.657144 0.811621 Pb\n0.657144 0.866014 0.811621 Pb\n0.640631 0.149304 0.938022 Pb\n0.149304 0.359369 0.938022 Pb\n0.850696 0.640631 0.938022 Pb\n0.359369 0.850696 0.938022 Pb\n0.000000 0.000000 0.000000 Rb\n0.500000 0.500000 0.163024 Rb\n0.000000 0.000000 0.336977 Rb\n0.500000 0.500000 0.500000 Rb\n0.000000 0.000000 0.663024 Rb\n0.500000 0.500000 0.836976 Rb\n",
"nsites": 38,
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"elements": [
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{
"id": "oqmd-645014",
"created_at": "2022-09-04T15:30:56.985188Z",
"updated_at": "2022-09-04T15:30:56.985216Z",
"structure_string": "Na24 In8 Sb16\n1.0\n10.329446 0.000000 -0.021889\n0.000000 7.922611 0.000000\n-0.793953 0.000000 16.656492\nIn Na Sb\n8 24 16\ndirect\n0.125219 0.637706 0.042391 In\n0.640828 0.148473 0.207931 In\n0.359171 0.648473 0.292069 In\n0.874781 0.137707 0.457609 In\n0.125220 0.862293 0.542390 In\n0.640829 0.351527 0.707931 In\n0.359172 0.851527 0.792069 In\n0.874780 0.362293 0.957610 In\n0.616216 0.846865 0.047305 Na\n0.437513 0.490141 0.106430 Na\n0.928967 0.030528 0.108683 Na\n0.322924 0.988612 0.137167 Na\n0.812949 0.530018 0.147376 Na\n0.128544 0.345601 0.201918 Na\n0.871456 0.845601 0.298082 Na\n0.187051 0.030018 0.352623 Na\n0.677076 0.488612 0.362833 Na\n0.071033 0.530528 0.391316 Na\n0.562487 0.990142 0.393569 Na\n0.383784 0.346864 0.452695 Na\n0.616216 0.653136 0.547305 Na\n0.437514 0.009858 0.606431 Na\n0.928967 0.469472 0.608684 Na\n0.322923 0.511388 0.637167 Na\n0.812948 0.969982 0.647377 Na\n0.128544 0.154400 0.701918 Na\n0.871456 0.654399 0.798082 Na\n0.187052 0.469981 0.852623 Na\n0.677077 0.011388 0.862832 Na\n0.071033 0.969472 0.891316 Na\n0.562486 0.509858 0.893569 Na\n0.383784 0.153135 0.952695 Na\n0.128654 0.268432 0.022557 Sb\n0.648460 0.239434 0.037479 Sb\n0.118192 0.744222 0.208966 Sb\n0.593855 0.778780 0.226320 Sb\n0.406144 0.278779 0.273681 Sb\n0.881808 0.244223 0.291033 Sb\n0.351540 0.739433 0.462521 Sb\n0.871346 0.768431 0.477443 Sb\n0.128655 0.231569 0.522556 Sb\n0.648460 0.260567 0.537478 Sb\n0.118193 0.755777 0.708967 Sb\n0.593856 0.721221 0.726320 Sb\n0.406144 0.221220 0.773680 Sb\n0.881808 0.255778 0.791033 Sb\n0.351540 0.760566 0.962521 Sb\n0.871345 0.731568 0.977443 Sb\n",
"nsites": 48,
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"volume": 1362.9660334132852,
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"formula_full": "Na24 In8 Sb16",
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"spacegroup": 14
},
{
"id": "oqmd-115085",
"created_at": "2022-09-04T15:30:58.588210Z",
"updated_at": "2022-09-04T15:30:58.588232Z",
"structure_string": "Yb24 Sn16 Pd16\n1.0\n5.811014 0.000000 0.000000\n0.000000 16.879382 0.000000\n0.000000 0.000000 13.894810\nPd Sn Yb\n16 16 24\ndirect\n0.033860 0.355184 0.090659 Pd\n0.966141 0.855184 0.090659 Pd\n0.279838 0.107108 0.091368 Pd\n0.720163 0.607108 0.091368 Pd\n0.279838 0.107108 0.408632 Pd\n0.720163 0.607108 0.408632 Pd\n0.033860 0.355184 0.409341 Pd\n0.966141 0.855184 0.409341 Pd\n0.033860 0.144816 0.590659 Pd\n0.966141 0.644816 0.590659 Pd\n0.279838 0.392892 0.591368 Pd\n0.720163 0.892892 0.591368 Pd\n0.279838 0.392892 0.908632 Pd\n0.720163 0.892892 0.908632 Pd\n0.033860 0.144816 0.909341 Pd\n0.966141 0.644816 0.909341 Pd\n0.000000 0.000000 0.000000 Sn\n0.324343 0.250000 0.000000 Sn\n0.000000 0.500000 0.000000 Sn\n0.675658 0.750000 0.000000 Sn\n0.523972 0.071940 0.250000 Sn\n0.785243 0.322073 0.250000 Sn\n0.476027 0.571940 0.250000 Sn\n0.214756 0.822073 0.250000 Sn\n0.000000 0.000000 0.500000 Sn\n0.324343 0.250000 0.500000 Sn\n0.000000 0.500000 0.500000 Sn\n0.675658 0.750000 0.500000 Sn\n0.785243 0.177927 0.750000 Sn\n0.523972 0.428060 0.750000 Sn\n0.214756 0.677927 0.750000 Sn\n0.476027 0.928059 0.750000 Sn\n0.810944 0.176655 0.095534 Yb\n0.189055 0.676655 0.095534 Yb\n0.498068 0.426959 0.097163 Yb\n0.501931 0.926959 0.097163 Yb\n0.289258 0.245823 0.250000 Yb\n0.976574 0.497779 0.250000 Yb\n0.710742 0.745823 0.250000 Yb\n0.023426 0.997779 0.250000 Yb\n0.498068 0.426959 0.402837 Yb\n0.501931 0.926959 0.402837 Yb\n0.810944 0.176655 0.404465 Yb\n0.189055 0.676655 0.404465 Yb\n0.810944 0.323345 0.595535 Yb\n0.189055 0.823345 0.595535 Yb\n0.498068 0.073041 0.597163 Yb\n0.501931 0.573041 0.597163 Yb\n0.976574 0.002221 0.750000 Yb\n0.289258 0.254177 0.750000 Yb\n0.023426 0.502221 0.750000 Yb\n0.710742 0.754177 0.750000 Yb\n0.498068 0.073041 0.902837 Yb\n0.501931 0.573041 0.902837 Yb\n0.810944 0.323345 0.904466 Yb\n0.189055 0.823345 0.904466 Yb\n",
"nsites": 56,
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"formula_full": "Yb24 Sn16 Pd16",
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{
"id": "oqmd-1483887",
"created_at": "2022-09-04T15:52:54.850252Z",
"updated_at": "2022-09-04T15:52:54.850271Z",
"structure_string": "K16 Rb2\n1.0\n0.000000 7.516345 15.087141\n6.007176 0.000000 15.087141\n6.007176 7.516345 0.000000\nK Rb\n16 2\ndirect\n0.702375 0.716984 0.071444 K\n0.547625 0.533016 0.178556 K\n0.468372 0.310950 0.308824 K\n0.911854 0.308824 0.310950 K\n0.939050 0.781628 0.338146 K\n0.308824 0.911854 0.468372 K\n0.716984 0.702375 0.509197 K\n0.740803 0.178556 0.533016 K\n0.178556 0.740803 0.547625 K\n0.071444 0.509197 0.702375 K\n0.509197 0.071444 0.716984 K\n0.533016 0.547625 0.740803 K\n0.941176 0.338146 0.781628 K\n0.310950 0.468372 0.911854 K\n0.338146 0.941176 0.939050 K\n0.781628 0.939050 0.941176 K\n0.000000 0.000000 0.000000 Rb\n0.250000 0.250000 0.250000 Rb\n",
"nsites": 18,
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"elements": [
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"volume": 1362.4294008864158,
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"formula_full": "K16 Rb2",
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{
"id": "oqmd-36168",
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