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{
"id": "jvasp-8096",
"created_at": "2022-09-04T14:37:04.402733Z",
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"structure_string": "Cr2 Fe1 Se4\n1.0\n3.515217 0.000000 -0.954994\n-0.752211 5.633427 -2.768800\n-0.128142 -0.218816 6.475370\nCr Fe Se\n2 1 4\ndirect\n0.741104 0.720961 0.482207 Cr\n0.258898 0.279039 0.517794 Cr\n0.000000 0.000000 0.000000 Fe\n0.375184 0.031582 0.750368 Se\n0.624818 0.968418 0.249633 Se\n0.886149 0.556926 0.772296 Se\n0.113853 0.443074 0.227705 Se\n",
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{
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"structure_string": "Cr2 Fe1 S4\n1.0\n0.000000 3.184533 -0.000000\n0.130540 -0.000000 5.690326\n5.336829 -1.592268 -2.642896\nCr Fe S\n2 1 4\ndirect\n0.738274 0.681396 0.476549 Cr\n0.261725 0.318605 0.523451 Cr\n0.000000 0.000000 0.000000 Fe\n0.637785 0.978801 0.275574 S\n0.362213 0.021199 0.724427 S\n0.894128 0.560823 0.788258 S\n0.105870 0.439178 0.211742 S\n",
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{
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"structure_string": "Cr4 Fe2 S8\n1.0\n6.098815 0.000000 3.521152\n2.032938 5.750017 3.521152\n-0.000000 -0.000000 7.042304\nCr Fe S\n4 2 8\ndirect\n0.500000 0.500000 0.499999 Cr\n0.500000 0.500000 -0.000000 Cr\n0.500000 -0.000000 0.500000 Cr\n0.000000 0.500000 0.499999 Cr\n0.875000 0.875000 0.874999 Fe\n0.125000 0.125000 0.125000 Fe\n0.742081 0.742081 0.742080 S\n0.257918 0.257918 0.726244 S\n0.257918 0.726245 0.257917 S\n0.726244 0.257918 0.257918 S\n0.742081 0.273756 0.742081 S\n0.273755 0.742081 0.742080 S\n0.257918 0.257918 0.257918 S\n0.742081 0.742081 0.273755 S\n",
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{
"id": "jvasp-95047",
"created_at": "2022-09-04T14:35:55.696581Z",
"updated_at": "2022-09-04T14:35:55.696599Z",
"structure_string": "Cr4 Fe2\n1.0\n-3.248975 -3.248975 0.000000\n-3.248975 -0.000000 -3.248975\n0.000000 -3.248975 -3.248975\nCr Fe\n4 2\ndirect\n0.874999 0.374999 0.374999 Cr\n0.374999 0.874999 0.374999 Cr\n0.374999 0.374999 0.874999 Cr\n0.374999 0.374999 0.374999 Cr\n0.749999 0.749999 0.749999 Fe\n0.000000 0.000000 0.000000 Fe\n",
"nsites": 6,
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"elements": [
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"density": 7.739053550680173,
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"volume": 68.59131111003373,
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"formula_full": "Cr4 Fe2",
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{
"id": "jvasp-22604",
"created_at": "2022-09-04T14:36:36.979884Z",
"updated_at": "2022-09-04T14:36:36.979908Z",
"structure_string": "Cr4 F10\n1.0\n4.735514 -0.290811 1.983051\n-0.705039 4.691757 1.983051\n-0.136611 -0.149167 7.228574\nCr F\n4 10\ndirect\n0.000000 -0.000000 0.500000 Cr\n0.499999 0.500000 -0.000000 Cr\n0.500000 0.500000 0.500000 Cr\n0.000000 0.000000 0.000000 Cr\n0.688706 0.185634 0.547175 F\n0.314366 0.811293 0.952824 F\n0.311293 0.814367 0.452824 F\n0.685633 0.188707 0.047175 F\n0.161389 0.338611 0.750000 F\n0.838610 0.661389 0.250000 F\n0.872882 0.820404 0.841283 F\n0.679596 0.627118 0.658716 F\n0.127118 0.179596 0.158716 F\n0.320403 0.372882 0.341283 F\n",
"nsites": 14,
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"elements": [
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{
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"created_at": "2022-09-04T14:37:39.844744Z",
"updated_at": "2022-09-04T14:37:39.844767Z",
"structure_string": "Cr4 Cu2 Te8\n1.0\n6.727778 0.000000 3.884285\n2.242593 6.343010 3.884285\n0.000000 0.000000 7.768569\nCr Cu Te\n4 2 8\ndirect\n0.500000 0.500000 0.499999 Cr\n0.500000 0.500000 -0.000001 Cr\n-0.000000 0.500000 0.500000 Cr\n0.500000 0.000000 0.500000 Cr\n0.875000 0.875000 0.874999 Cu\n0.125000 0.125000 0.125000 Cu\n0.257156 0.257156 0.257156 Te\n0.742843 0.742844 0.271469 Te\n0.271469 0.742844 0.742843 Te\n0.742844 0.271469 0.742843 Te\n0.728531 0.257156 0.257156 Te\n0.257156 0.728531 0.257156 Te\n0.257156 0.257156 0.728530 Te\n0.742843 0.742844 0.742843 Te\n",
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"density": 6.7914283485031115,
"density_atomic": 0.04222989092986899,
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"formula_full": "Cr4 Cu2 Te8",
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{
"id": "jvasp-20932",
"created_at": "2022-09-04T14:36:49.879103Z",
"updated_at": "2022-09-04T14:36:49.879136Z",
"structure_string": "Cr4 Cu2 Se8\n1.0\n6.361038 -0.000000 3.672547\n2.120346 5.997244 3.672547\n0.000000 0.000000 7.345095\nCr Cu Se\n4 2 8\ndirect\n0.500001 0.500000 0.500000 Cr\n0.500001 0.500000 0.000000 Cr\n0.000000 0.500000 0.500000 Cr\n0.500000 -0.000000 0.500000 Cr\n0.875001 0.874999 0.875000 Cu\n0.125000 0.125000 0.125000 Cu\n0.257679 0.257679 0.257679 Se\n0.742322 0.742321 0.273038 Se\n0.273038 0.742321 0.742321 Se\n0.742322 0.273037 0.742321 Se\n0.726963 0.257679 0.257679 Se\n0.257680 0.726962 0.257679 Se\n0.257679 0.257679 0.726962 Se\n0.742322 0.742321 0.742321 Se\n",
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{
"id": "jvasp-23852",
"created_at": "2022-09-04T14:37:42.675458Z",
"updated_at": "2022-09-04T14:37:42.675477Z",
"structure_string": "Cr4 Cu2 S8\n1.0\n5.902734 0.000000 3.407945\n1.967578 5.565151 3.407945\n0.000000 0.000000 6.815890\nCr Cu S\n4 2 8\ndirect\n0.500000 0.500000 0.499999 Cr\n0.500000 0.500000 -0.000001 Cr\n0.500000 -0.000000 0.500000 Cr\n0.000000 0.500000 0.500000 Cr\n0.875000 0.875000 0.874999 Cu\n0.125000 0.125000 0.125000 Cu\n0.742774 0.742774 0.742774 S\n0.257225 0.257225 0.728325 S\n0.257226 0.728325 0.257225 S\n0.728324 0.257225 0.257225 S\n0.742774 0.271675 0.742774 S\n0.271675 0.742774 0.742774 S\n0.257225 0.257225 0.257225 S\n0.742774 0.742774 0.271674 S\n",
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"spacegroup": 227
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{
"id": "jvasp-111389",
"created_at": "2022-09-04T14:38:26.307179Z",
"updated_at": "2022-09-04T14:38:26.307203Z",
"structure_string": "Cr2 Cu1 S4\n1.0\n5.864245 -0.003987 2.720352\n4.912899 3.202001 2.720352\n-0.016076 -0.004770 5.675104\nCr Cu S\n2 1 4\ndirect\n0.756575 0.756573 0.190499 Cr\n0.243426 0.243426 0.809499 Cr\n0.500001 0.499999 0.499999 Cu\n0.383400 0.383399 0.961432 S\n0.616601 0.616599 0.038567 S\n0.853696 0.853694 0.485248 S\n0.146305 0.146305 0.514750 S\n",
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{
"id": "jvasp-95392",
"created_at": "2022-09-04T14:35:44.871664Z",
"updated_at": "2022-09-04T14:35:44.871693Z",
"structure_string": "Cr4 Cu2 O8\n1.0\n5.112450 -0.009093 -2.944786\n-3.402174 4.820177 -0.010333\n-0.006418 0.009093 5.899904\nCr Cu O\n4 2 8\ndirect\n0.000000 0.500000 0.500000 Cr\n1.000000 0.500000 0.000000 Cr\n0.499999 0.499999 0.499999 Cr\n0.500000 -0.000000 0.499999 Cr\n0.750001 0.875001 0.125001 Cu\n0.250001 0.125001 0.874999 Cu\n0.472620 0.736276 0.708895 O\n0.027382 0.736276 0.263657 O\n0.027381 0.291105 0.263725 O\n0.527381 0.263656 0.736275 O\n0.972620 0.708895 0.736274 O\n0.972621 0.263726 0.736344 O\n0.472620 0.736344 0.263725 O\n0.527381 0.263726 0.291105 O\n",
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{
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"created_at": "2022-09-04T14:38:42.130922Z",
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"structure_string": "Cr4 Cu2 O8\n1.0\n5.096262 -0.175920 2.945436\n-1.524609 4.866474 2.944710\n0.001302 0.002531 5.892873\nCr Cu O\n4 2 8\ndirect\n0.624998 0.875001 0.750001 Cr\n0.124997 0.375001 0.250001 Cr\n0.624998 0.375001 0.250001 Cr\n0.624998 0.375001 0.750001 Cr\n0.000006 -0.000007 -0.000000 Cu\n0.250009 0.749990 0.500001 Cu\n0.388977 0.165849 0.222591 O\n0.388438 0.611569 0.777411 O\n0.861558 0.138432 0.722591 O\n0.861019 0.584152 0.277411 O\n0.834150 0.611022 0.777410 O\n0.388430 0.611561 0.222591 O\n0.861567 0.138440 0.277410 O\n0.415847 0.138980 0.722591 O\n",
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{
"id": "jvasp-112739",
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"structure_string": "Cr4 Cu2 O8\n1.0\n5.098527 -0.101976 2.946243\n-1.600326 4.841956 2.946207\n-0.000244 -0.000291 5.892068\nCr Cu O\n4 2 8\ndirect\n0.625001 0.875001 0.749999 Cr\n0.125000 0.375000 0.250001 Cr\n0.625000 0.375000 0.249999 Cr\n0.625000 0.375000 0.750001 Cr\n0.250008 0.749993 0.500000 Cu\n-0.000008 0.000008 -0.000001 Cu\n0.388824 0.165868 0.222654 O\n0.388514 0.611486 0.777340 O\n0.861486 0.138514 0.722660 O\n0.861176 0.584133 0.277345 O\n0.834133 0.611176 0.777345 O\n0.388515 0.611486 0.222660 O\n0.861486 0.138514 0.277339 O\n0.415868 0.138824 0.722654 O\n",
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}
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}