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{
"id": "jvasp-35422",
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"structure_string": "V2 Cr1 Se4\n1.0\n0.000000 3.325309 0.000000\n0.025586 0.000000 6.151863\n5.877031 -1.662655 -2.890012\nV Cr Se\n2 1 4\ndirect\n0.256650 0.321319 0.513297 V\n0.743352 0.678681 0.486704 V\n0.000000 0.000000 0.000000 Cr\n0.102341 0.439752 0.204681 Se\n0.897661 0.560248 0.795320 Se\n0.362505 0.025783 0.725006 Se\n0.637497 0.974217 0.274994 Se\n",
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{
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"structure_string": "Ba2 Tb1 Bi1 O6\n1.0\n5.317481 0.000051 3.066451\n1.790666 5.025923 3.038766\n-0.005074 -0.012367 6.152948\nTb Ba Bi O\n1 2 1 6\ndirect\n0.000001 0.499999 0.500000 Tb\n0.750668 0.253382 0.245282 Ba\n0.249334 0.746617 0.754719 Ba\n0.500000 -0.000000 0.000000 Bi\n0.712783 0.275479 0.789292 O\n0.777547 0.724521 0.210718 O\n0.222455 0.275477 0.789283 O\n0.743656 0.816637 0.696060 O\n0.256345 0.183362 0.303940 O\n0.287218 0.724520 0.210709 O\n",
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{
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"updated_at": "2022-09-04T14:37:39.151107Z",
"structure_string": "Bi8 I8\n1.0\n4.425878 0.000000 0.000000\n-2.212939 7.312431 -0.326854\n0.000000 0.148597 20.239782\nBi I\n8 8\ndirect\n0.745676 0.491351 0.393348 Bi\n0.254324 0.508649 0.606652 Bi\n-0.004624 -0.009250 0.895691 Bi\n0.004625 0.009250 0.104309 Bi\n0.301178 0.602355 0.757271 Bi\n0.698822 0.397645 0.242729 Bi\n0.944682 0.889362 0.745690 Bi\n0.055319 0.110638 0.254310 Bi\n0.609340 0.218681 0.634309 I\n0.390660 0.781319 0.365692 I\n0.891170 0.782340 0.559944 I\n0.108830 0.217660 0.440056 I\n0.634133 0.268265 0.852404 I\n0.365867 0.731735 0.147596 I\n0.358467 0.716934 0.942161 I\n0.641533 0.283066 0.057839 I\n",
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"volume": 655.2537998366529,
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{
"id": "jvasp-41445",
"created_at": "2022-09-04T14:37:39.177766Z",
"updated_at": "2022-09-04T14:37:39.177799Z",
"structure_string": "Tm2 Cu2 Pb2 Se6\n1.0\n-4.034908 -0.000439 0.000063\n2.018023 6.779784 0.041854\n-0.000154 -0.153614 -10.453073\nTm Cu Pb Se\n2 2 2 6\ndirect\n0.500691 0.501527 0.497257 Tm\n0.500675 0.501499 0.997259 Tm\n0.968197 0.437887 0.247664 Cu\n0.033571 0.565016 0.746987 Cu\n0.744945 0.987775 0.754079 Pb\n0.256654 0.015313 0.240489 Pb\n0.860660 0.221683 0.432870 Se\n0.861172 0.222682 0.054110 Se\n0.140180 0.780326 0.940432 Se\n0.140662 0.781259 0.561719 Se\n0.579671 0.660165 0.249215 Se\n0.421873 0.342809 0.745285 Se\n",
"nsites": 12,
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"density_atomic": 0.04197022188387764,
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{
"id": "jvasp-35509",
"created_at": "2022-09-04T14:37:39.270082Z",
"updated_at": "2022-09-04T14:37:39.270102Z",
"structure_string": "Er2 Fe2 Si2 C1\n1.0\n0.000000 -3.895169 -0.000000\n4.072676 -1.947585 -3.330138\n4.058194 -1.947585 3.354252\nEr Fe Si C\n2 2 2 1\ndirect\n0.440481 0.826453 0.292588 Er\n0.559521 0.173547 0.707411 Er\n0.798527 0.306622 0.096325 Fe\n0.201475 0.693378 0.903675 Fe\n0.839544 0.608533 0.712382 Si\n0.160458 0.391467 0.287617 Si\n0.000000 0.000000 0.000000 C\n",
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"formula_full": "Er2 Fe2 Si2 C1",
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{
"id": "jvasp-26127",
"created_at": "2022-09-04T14:37:39.350942Z",
"updated_at": "2022-09-04T14:37:39.350960Z",
"structure_string": "Th2 Te4 I4\n1.0\n6.768977 -0.026611 3.607979\n2.459604 7.241006 1.311195\n-0.022035 -0.013172 8.193892\nTh Te I\n2 4 4\ndirect\n0.858120 0.000019 0.283734 Th\n0.141879 -0.000018 0.716266 Th\n0.132022 0.654990 0.000020 Te\n0.867977 0.345011 -0.000019 Te\n0.653870 0.121119 0.999958 Te\n0.346129 0.878882 0.000043 Te\n0.022281 0.255234 0.415937 I\n0.561729 0.744830 0.415861 I\n0.977718 0.744767 0.584063 I\n0.438270 0.255171 0.584140 I\n",
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"elements": [
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"density": 6.110982218324645,
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"formula_full": "Th2 Te4 I4",
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"formula_anonymous": "AB2C2",
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"spacegroup": 12
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{
"id": "jvasp-24028",
"created_at": "2022-09-04T14:37:39.464379Z",
"updated_at": "2022-09-04T14:37:39.464388Z",
"structure_string": "Mg1 H4 Cl2 O2\n1.0\n3.644886 0.002425 -0.355693\n-0.653528 5.491883 -0.811048\n-0.025234 -0.017816 5.589698\nMg H Cl O\n1 4 2 2\ndirect\n0.000000 0.000000 0.000000 Mg\n0.836088 0.223338 0.605665 H\n0.163915 0.394335 0.776662 H\n0.163914 0.776661 0.394336 H\n0.836087 0.605665 0.223338 H\n0.439374 0.756152 0.756153 Cl\n0.560628 0.243848 0.243848 Cl\n0.000001 0.239617 0.760383 O\n-0.000000 0.760382 0.239617 O\n",
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"elements": [
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"density_atomic": 0.0805056481014313,
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"volume_molar": 7.480395353643433,
"formula_full": "Mg1 H4 Cl2 O2",
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"formula_anonymous": "AB2C2D4",
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{
"id": "jvasp-35529",
"created_at": "2022-09-04T14:37:39.457273Z",
"updated_at": "2022-09-04T14:37:39.457282Z",
"structure_string": "V2 Fe1 Te4\n1.0\n0.000000 3.924122 0.000000\n-0.116715 0.000000 6.825591\n6.076413 -1.962060 -3.324767\nV Fe Te\n2 1 4\ndirect\n0.248104 0.288589 0.496210 V\n0.751895 0.711410 0.503789 V\n0.000000 0.000000 0.000000 Fe\n0.109247 0.449973 0.218496 Te\n0.890752 0.550026 0.781503 Te\n0.366612 0.033256 0.733225 Te\n0.633387 0.966743 0.266774 Te\n",
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{
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"created_at": "2022-09-04T14:37:39.515515Z",
"updated_at": "2022-09-04T14:37:39.515537Z",
"structure_string": "K2 P2 Au2 Se6\n1.0\n-6.069460 -3.638826 0.027270\n-6.069460 3.638826 0.027270\n3.434581 0.000000 -7.422577\nK P Au Se\n2 2 2 6\ndirect\n0.301709 0.301709 0.253322 K\n0.698291 0.698291 0.746678 K\n0.977405 0.977405 0.350039 P\n0.022595 0.022595 0.649961 P\n0.738850 0.261152 -0.000000 Au\n0.261152 0.738850 -0.000000 Au\n0.781941 0.781941 0.194774 Se\n0.824545 0.332477 0.328600 Se\n0.332477 0.824545 0.328600 Se\n0.667523 0.175455 0.671401 Se\n0.175455 0.667523 0.671401 Se\n0.218060 0.218060 0.805226 Se\n",
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{
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"created_at": "2022-09-04T14:37:39.627756Z",
"updated_at": "2022-09-04T14:37:39.627800Z",
"structure_string": "Mg2 Sb3 O8\n1.0\n5.500673 0.249378 -1.255128\n-0.922673 5.483781 -2.954114\n0.150866 -0.359857 5.995848\nMg Sb O\n2 3 8\ndirect\n0.585505 0.706020 0.412040 Mg\n0.414496 0.293981 0.587962 Mg\n0.499998 0.000000 0.000002 Sb\n-0.000000 0.741523 -0.000000 Sb\n-0.000001 0.258476 -0.000001 Sb\n0.141173 0.401645 0.803290 O\n0.858827 0.598354 0.196711 O\n0.098642 0.893899 0.787799 O\n0.901359 0.106100 0.212202 O\n0.344913 0.372806 0.266811 O\n0.344913 0.894005 0.266812 O\n0.655088 0.105995 0.733187 O\n0.655088 0.627191 0.733187 O\n",
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{
"id": "jvasp-35421",
"created_at": "2022-09-04T14:37:39.753231Z",
"updated_at": "2022-09-04T14:37:39.753258Z",
"structure_string": "Pr2 Cr1 S4\n1.0\n0.000000 3.825680 -0.000000\n0.734699 -0.000000 7.700274\n4.701839 -1.912840 -3.014295\nPr Cr S\n2 1 4\ndirect\n0.333698 0.310104 0.667397 Pr\n0.666302 0.689895 0.332604 Pr\n0.000000 0.000000 0.000000 Cr\n0.068092 0.356961 0.136182 S\n0.931909 0.643038 0.863819 S\n0.350151 0.949567 0.700302 S\n0.649849 0.050432 0.299698 S\n",
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{
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"created_at": "2022-09-04T14:37:39.929668Z",
"updated_at": "2022-09-04T14:37:39.929683Z",
"structure_string": "Hf8 Te4\n1.0\n3.766114 0.000000 0.000000\n-1.883057 7.575693 -0.059052\n0.000000 0.009847 10.075655\nHf Te\n8 4\ndirect\n0.747054 0.494111 0.383537 Hf\n0.219801 0.439603 0.128293 Hf\n0.591877 0.183754 0.653195 Hf\n0.780197 0.560397 0.871707 Hf\n0.252944 0.505889 0.616463 Hf\n0.913231 0.826466 0.578494 Hf\n0.086767 0.173534 0.421506 Hf\n0.408121 0.816246 0.346805 Hf\n0.579566 0.159133 0.194432 Te\n0.866620 0.733245 0.130540 Te\n0.133378 0.266755 0.869460 Te\n0.420432 0.840867 0.805568 Te\n",
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"formula_full": "Hf8 Te4",
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}