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{
"id": "jvasp-57206",
"created_at": "2022-09-04T14:37:10.763460Z",
"updated_at": "2022-09-04T14:37:10.763490Z",
"structure_string": "V4 O8\n1.0\n3.718761 -0.000424 0.000005\n-1.858534 6.016444 -0.021586\n-0.000124 -1.853717 6.146943\nV O\n4 8\ndirect\n0.302886 0.605788 0.716011 V\n0.697116 0.394211 0.283988 V\n0.399963 0.799930 0.294590 V\n0.600038 0.200069 0.705410 V\n0.362536 0.725084 0.994199 O\n0.637466 0.274915 0.005800 O\n0.234675 0.469330 0.345282 O\n0.765326 0.530670 0.654718 O\n0.441236 0.882493 0.632872 O\n0.558766 0.117507 0.367127 O\n0.135068 0.270135 0.702191 O\n0.864933 0.729864 0.297809 O\n",
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{
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"structure_string": "Co4 O8\n1.0\n2.847378 0.000093 0.000073\n1.423484 6.715071 -0.000819\n1.423501 0.026503 6.701476\nCo O\n4 8\ndirect\n0.831063 0.816418 0.516397 Co\n0.646978 0.516384 0.184599 Co\n0.347076 0.483252 0.817538 Co\n0.162993 0.183218 0.485736 Co\n0.539974 0.294524 0.620472 O\n0.836914 0.616989 0.704129 O\n0.157136 0.382650 0.298012 O\n0.454082 0.705111 0.381663 O\n0.199756 0.951310 0.644121 O\n0.152192 0.642940 0.047621 O\n0.794301 0.048327 0.358008 O\n0.841862 0.356695 0.954518 O\n",
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{
"id": "jvasp-12886",
"created_at": "2022-09-04T14:37:07.219454Z",
"updated_at": "2022-09-04T14:37:07.219480Z",
"structure_string": "Zr6 I12\n1.0\n8.667909 -0.016865 -2.686659\n-3.640959 7.866154 -2.686657\n-0.010800 -0.016867 9.074728\nZr I\n6 12\ndirect\n0.907773 0.969660 0.723275 Zr\n0.969661 0.723274 0.907773 Zr\n0.723275 0.907773 0.969661 Zr\n0.092226 0.030339 0.276724 Zr\n0.030339 0.276724 0.092226 Zr\n0.276724 0.092226 0.030339 Zr\n0.770652 0.921948 0.311614 I\n0.688386 0.229347 0.078050 I\n0.078050 0.688385 0.229347 I\n0.229347 0.078050 0.688386 I\n0.545117 0.850561 0.621186 I\n0.454882 0.149437 0.378814 I\n0.621186 0.545117 0.850562 I\n0.921949 0.311613 0.770652 I\n0.149438 0.378813 0.454882 I\n0.378813 0.454882 0.149438 I\n0.850562 0.621185 0.545117 I\n0.311614 0.770652 0.921949 I\n",
"nsites": 18,
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"elements": [
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"chemical_system": "I-Zr",
"density": 5.567942018290443,
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{
"id": "jvasp-9083",
"created_at": "2022-09-04T14:37:16.521113Z",
"updated_at": "2022-09-04T14:37:16.521140Z",
"structure_string": "Sb8 Ir4\n1.0\n0.000000 6.709150 -0.007532\n6.651956 0.000000 0.000000\n0.000000 -2.863545 -6.173406\nSb Ir\n8 4\ndirect\n0.149165 0.134859 0.877330 Sb\n0.850834 0.634859 0.622671 Sb\n0.850835 0.865142 0.122670 Sb\n0.149165 0.365141 0.377329 Sb\n0.344376 0.637367 0.176999 Sb\n0.655624 0.137367 0.323001 Sb\n0.655624 0.362634 0.823002 Sb\n0.344376 0.862634 0.676999 Sb\n0.270948 0.499066 0.789307 Ir\n0.729051 0.999066 0.710694 Ir\n0.729051 0.500935 0.210694 Ir\n0.270948 0.000935 0.289306 Ir\n",
"nsites": 12,
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"elements": [
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"density": 10.499429996654177,
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"volume": 275.65622571650397,
"volume_molar": 13.833671605292658,
"formula_full": "Sb8 Ir4",
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"spacegroup": 14
},
{
"id": "jvasp-10036",
"created_at": "2022-09-04T14:37:11.093916Z",
"updated_at": "2022-09-04T14:37:11.093930Z",
"structure_string": "Ti4 O8\n1.0\n5.439915 -0.641479 0.535410\n2.164420 5.031844 0.535410\n2.971939 1.715850 4.853156\nTi O\n4 8\ndirect\n0.124983 0.124983 0.875018 Ti\n0.125017 0.125017 0.374983 Ti\n0.625001 0.624999 0.125000 Ti\n0.625001 0.624999 0.625001 Ti\n0.320757 0.320756 0.429286 O\n0.429284 0.820789 0.374964 O\n0.320757 0.320756 0.929203 O\n0.820791 0.429283 0.374964 O\n0.429210 0.820716 0.875037 O\n0.820718 0.429209 0.875037 O\n0.929244 0.929242 0.320798 O\n0.929244 0.929242 0.820715 O\n",
"nsites": 12,
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"elements": [
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"density": 4.159129637943211,
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"volume": 127.54618637071013,
"volume_molar": 6.400842397713417,
"formula_full": "Ti4 O8",
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{
"id": "jvasp-10660",
"created_at": "2022-09-04T14:37:10.126981Z",
"updated_at": "2022-09-04T14:37:10.127000Z",
"structure_string": "P8 Ir4\n1.0\n0.000000 5.823352 -0.001189\n5.858481 0.000000 0.000000\n0.000000 -2.153317 -5.517756\nP Ir\n8 4\ndirect\n0.842180 0.118820 0.130047 P\n0.157819 0.618820 0.369954 P\n0.157819 0.881180 0.869954 P\n0.842180 0.381180 0.630047 P\n0.665742 0.623600 0.811981 P\n0.334258 0.123600 0.688020 P\n0.334258 0.376400 0.188020 P\n0.665742 0.876400 0.311981 P\n0.728450 0.500920 0.208999 Ir\n0.271549 0.000920 0.291001 Ir\n0.271549 0.499079 0.791002 Ir\n0.728450 0.999079 0.709000 Ir\n",
"nsites": 12,
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"elements": [
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"Ir"
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"density": 8.96744780307659,
"density_atomic": 0.06374205821117153,
"volume": 188.25874684254958,
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"formula_full": "P8 Ir4",
"formula_reduced": "P2Ir",
"formula_anonymous": "AB2",
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"spacegroup": 14
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{
"id": "jvasp-78472",
"created_at": "2022-09-04T14:37:11.119323Z",
"updated_at": "2022-09-04T14:37:11.119341Z",
"structure_string": "Cr1 B2\n1.0\n-1.480356 -2.564051 0.000000\n-1.480360 2.564053 0.000000\n0.000000 0.000000 -3.041176\nCr B\n1 2\ndirect\n0.999968 0.000002 0.000000 Cr\n0.333302 0.666668 0.500001 B\n0.666633 0.333333 0.500001 B\n",
"nsites": 3,
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"elements": [
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"density": 5.295031746630551,
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{
"id": "jvasp-78712",
"created_at": "2022-09-04T14:37:16.653026Z",
"updated_at": "2022-09-04T14:37:16.653056Z",
"structure_string": "Ti1 S2\n1.0\n-1.706470 -2.955691 0.000056\n-1.706468 2.955691 -0.000000\n0.000130 0.000075 -5.724847\nTi S\n1 2\ndirect\n0.000000 0.000000 0.000000 Ti\n0.333356 0.666678 0.248075 S\n0.666646 0.333322 0.751925 S\n",
"nsites": 3,
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{
"id": "jvasp-78502",
"created_at": "2022-09-04T14:37:10.141969Z",
"updated_at": "2022-09-04T14:37:10.141988Z",
"structure_string": "Sr2 Ir1\n1.0\n-3.609578 -3.609578 -0.000000\n-3.609578 0.000000 -3.609578\n0.000000 -3.609578 -3.609578\nSr Ir\n2 1\ndirect\n0.250000 0.250000 0.250000 Sr\n0.750000 0.750000 0.750000 Sr\n0.000000 0.000000 0.000000 Ir\n",
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"density": 6.487185756392199,
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},
{
"id": "jvasp-78860",
"created_at": "2022-09-04T14:37:11.074234Z",
"updated_at": "2022-09-04T14:37:11.074263Z",
"structure_string": "Li1 O2\n1.0\n2.490606 -0.356746 2.700856\n0.814333 2.380600 2.700856\n-0.582567 -0.356747 3.627446\nLi O\n1 2\ndirect\n0.500001 0.500000 0.500001 Li\n0.274383 0.274379 0.274381 O\n0.725622 0.725617 0.725623 O\n",
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{
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"created_at": "2022-09-04T14:37:16.504245Z",
"updated_at": "2022-09-04T14:37:16.504277Z",
"structure_string": "Zr4 N2\n1.0\n5.425948 -0.000000 0.000000\n0.000000 5.425948 0.000000\n0.000000 0.000000 3.309769\nZr N\n4 2\ndirect\n0.295827 0.295827 0.000000 Zr\n0.704173 0.704173 0.000000 Zr\n0.204173 0.795828 0.500000 Zr\n0.795828 0.204173 0.500000 Zr\n0.000000 0.000000 0.000000 N\n0.500000 0.500000 0.500000 N\n",
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{
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"structure_string": "Ca1 F2\n1.0\n3.714337 0.000000 0.000000\n0.000000 3.714337 -0.000000\n0.000000 -0.000000 2.997905\nCa F\n1 2\ndirect\n0.000000 0.000000 0.500001 Ca\n0.000000 0.500000 0.000000 F\n0.500000 0.000000 0.000000 F\n",
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}