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{
"id": "jvasp-101066",
"created_at": "2022-09-04T14:36:40.566133Z",
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"structure_string": "Sn4 I2 F4\n1.0\n5.891065 0.134088 0.000000\n-4.382970 3.938553 0.000000\n-0.000000 -0.000000 9.969191\nSn I F\n4 2 4\ndirect\n0.625831 0.374169 0.089996 Sn\n0.374168 0.625831 0.589996 Sn\n0.625831 0.374169 0.410004 Sn\n0.374168 0.625831 0.910004 Sn\n0.933126 0.066874 0.250000 I\n0.066873 0.933126 0.750000 I\n0.213756 0.786243 0.065494 F\n0.786243 0.213757 0.565494 F\n0.213756 0.786243 0.434506 F\n0.786243 0.213757 0.934506 F\n",
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{
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"structure_string": "Pr1 Co2 Si2\n1.0\n3.728748 -0.000000 -1.381336\n-0.511724 3.693468 -1.381336\n0.013813 0.015859 5.760606\nPr Co Si\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Pr\n0.250001 0.750000 0.500000 Co\n0.750000 0.250000 0.500000 Co\n0.635657 0.635657 0.271313 Si\n0.364343 0.364344 0.728687 Si\n",
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{
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"created_at": "2022-09-04T14:36:47.265792Z",
"updated_at": "2022-09-04T14:36:47.265815Z",
"structure_string": "Mn1 H2 O2\n1.0\n3.570629 -0.000000 0.000000\n-1.785314 3.092256 0.000000\n-0.000000 -0.000000 4.302061\nMn H O\n1 2 2\ndirect\n0.333334 0.666667 0.967822 Mn\n0.000000 0.000000 0.021256 H\n0.666667 0.333334 0.435149 H\n0.000000 0.000000 0.790264 O\n0.666667 0.333334 0.207983 O\n",
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"volume": 47.50034159793713,
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"formula_full": "Mn1 H2 O2",
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},
{
"id": "jvasp-56824",
"created_at": "2022-09-04T14:36:45.295230Z",
"updated_at": "2022-09-04T14:36:45.295254Z",
"structure_string": "Ho1 Si2 Ir2\n1.0\n3.818700 -0.000000 -1.467931\n-0.564282 3.776778 -1.467931\n0.016661 0.019335 5.744321\nHo Si Ir\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Ho\n0.379291 0.379292 0.758583 Si\n0.620710 0.620710 0.241418 Si\n0.750000 0.250001 0.500000 Ir\n0.250000 0.750001 0.500000 Ir\n",
"nsites": 5,
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"elements": [
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"volume_molar": 10.004409224271102,
"formula_full": "Ho1 Si2 Ir2",
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"spacegroup": 139
},
{
"id": "jvasp-103803",
"created_at": "2022-09-04T14:36:45.285011Z",
"updated_at": "2022-09-04T14:36:45.285026Z",
"structure_string": "H4 C4 S2\n1.0\n4.290693 -0.023214 -1.659103\n-0.533976 4.589687 0.018997\n-0.039748 0.173930 6.160690\nH C S\n4 4 2\ndirect\n0.278387 0.947913 0.456259 H\n0.343951 0.449566 0.589504 H\n0.905154 0.028628 0.264551 H\n0.160012 0.534739 0.781555 H\n0.026472 0.926957 0.433292 C\n0.901066 0.610658 0.426963 C\n0.995622 0.113030 0.618865 C\n0.114793 0.429170 0.612673 C\n0.560738 0.485186 0.234728 S\n0.843449 -0.007950 0.810389 S\n",
"nsites": 10,
"nelements": 3,
"elements": [
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"density_atomic": 0.08258799293808235,
"volume": 121.08297640187448,
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"formula_full": "H4 C4 S2",
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"spacegroup": 9
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{
"id": "jvasp-107146",
"created_at": "2022-09-04T14:36:57.456410Z",
"updated_at": "2022-09-04T14:36:57.456426Z",
"structure_string": "Ca4 W2 N4\n1.0\n4.836463 -0.011631 -1.939564\n-2.753707 5.618159 0.053658\n-0.037003 -0.029326 6.611922\nCa W N\n4 2 4\ndirect\n0.096386 0.423384 0.781721 Ca\n0.903614 0.576615 0.218279 Ca\n0.288493 0.219323 0.339442 Ca\n0.711507 0.780677 0.660558 Ca\n0.426846 0.068159 0.809162 W\n0.573153 0.931840 0.190838 W\n0.585270 0.393597 0.776323 N\n0.414729 0.606402 0.223677 N\n0.188858 0.788654 0.605657 N\n0.811141 0.211345 0.394343 N\n",
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"elements": [
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"density_atomic": 0.05589862228613829,
"volume": 178.89528562638287,
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"formula_full": "Ca4 W2 N4",
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{
"id": "jvasp-2838",
"created_at": "2022-09-04T14:36:57.781458Z",
"updated_at": "2022-09-04T14:36:57.781479Z",
"structure_string": "K2 Pt1 Se2\n1.0\n3.624040 -0.000000 1.116782\n1.335964 5.853248 2.103228\n0.023756 0.019423 6.361442\nK Pt Se\n2 1 2\ndirect\n0.200316 0.299684 0.299684 K\n0.799684 0.700316 0.700316 K\n0.000000 0.000000 0.000000 Pt\n0.499999 0.775069 0.224931 Se\n0.500001 0.224930 0.775069 Se\n",
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"density": 5.317002386822863,
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"volume": 134.6671281577543,
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"formula_full": "K2 Pt1 Se2",
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"spacegroup": 71
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{
"id": "jvasp-2439",
"created_at": "2022-09-04T14:36:40.030689Z",
"updated_at": "2022-09-04T14:36:40.030711Z",
"structure_string": "Nd2 Te1 O2\n1.0\n3.893646 -0.000000 -1.171931\n-0.352734 3.877636 -1.171931\n0.003148 0.003447 7.064582\nNd Te O\n2 1 2\ndirect\n0.659154 0.659154 0.318306 Nd\n0.340849 0.340848 0.681695 Nd\n0.000000 0.000000 0.000000 Te\n0.250002 0.750001 0.500000 O\n0.750001 0.250001 0.500000 O\n",
"nsites": 5,
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{
"id": "jvasp-8286",
"created_at": "2022-09-04T14:36:41.648548Z",
"updated_at": "2022-09-04T14:36:41.648574Z",
"structure_string": "Mg1 Fe2 N2\n1.0\n3.529491 0.000000 0.000000\n0.000000 3.529546 0.000000\n0.000000 0.000000 4.928963\nMg Fe N\n1 2 2\ndirect\n0.000000 0.000000 0.249999 Mg\n0.500000 0.500001 0.980735 Fe\n0.500000 0.500001 0.519265 Fe\n0.500000 0.000000 0.508498 N\n0.000000 0.500001 0.991500 N\n",
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{
"id": "jvasp-15094",
"created_at": "2022-09-04T14:36:50.488702Z",
"updated_at": "2022-09-04T14:36:50.488724Z",
"structure_string": "Dy1 Si2 Rh2\n1.0\n3.807365 -0.000000 -1.434613\n-0.540562 3.768796 -1.434613\n-0.004309 -0.004971 5.758114\nDy Si Rh\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Dy\n0.621518 0.621517 0.243033 Si\n0.378484 0.378484 0.756968 Si\n0.250001 0.750001 0.500001 Rh\n0.750001 0.250000 0.500001 Rh\n",
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{
"id": "jvasp-52381",
"created_at": "2022-09-04T14:36:46.811328Z",
"updated_at": "2022-09-04T14:36:46.811340Z",
"structure_string": "Sn8 O4 F8\n1.0\n7.931978 0.000000 0.000000\n0.000000 7.931978 -0.000000\n0.000000 0.000000 5.604333\nSn O F\n8 4 8\ndirect\n0.227802 0.500000 0.185874 Sn\n0.000000 0.727802 0.685874 Sn\n0.000000 0.272198 0.685874 Sn\n0.772199 0.500000 0.185874 Sn\n0.727802 0.000000 0.314125 Sn\n0.500000 0.227802 0.814125 Sn\n0.500000 0.772199 0.814125 Sn\n0.272198 0.000000 0.314125 Sn\n0.500000 0.000000 0.107321 O\n0.500000 0.000000 0.607320 O\n0.000000 0.500000 0.892679 O\n0.000000 0.500000 0.392679 O\n0.199953 0.199953 0.000000 F\n0.199953 0.800047 0.000000 F\n0.800047 0.199953 0.000000 F\n0.800047 0.800047 0.000000 F\n0.699953 0.699953 0.500000 F\n0.699953 0.300047 0.500000 F\n0.300047 0.699953 0.500000 F\n0.300047 0.300047 0.500000 F\n",
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{
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"created_at": "2022-09-04T14:36:50.500440Z",
"updated_at": "2022-09-04T14:36:50.500462Z",
"structure_string": "Ba1 Al2 Ge2\n1.0\n4.042344 -0.000000 -1.200739\n-0.356668 4.026578 -1.200739\n-0.003143 -0.003435 7.394161\nBa Al Ge\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Ba\n0.250000 0.750001 0.500000 Al\n0.750000 0.250001 0.500000 Al\n0.635503 0.635504 0.271005 Ge\n0.364497 0.364498 0.728994 Ge\n",
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