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{
"id": "jvasp-108976",
"created_at": "2022-09-04T14:38:11.165016Z",
"updated_at": "2022-09-04T14:38:11.165044Z",
"structure_string": "K3 Ir1 F6\n1.0\n5.460195 -0.000000 3.152445\n1.820065 5.147921 3.152445\n-0.000000 -0.000000 6.304890\nK Ir F\n3 1 6\ndirect\n0.750001 0.750000 0.750001 K\n0.250000 0.250000 0.250000 K\n0.500001 0.500000 0.500000 K\n0.000000 0.000000 0.000000 Ir\n0.772752 0.227249 0.227250 F\n0.227250 0.227249 0.772751 F\n0.227250 0.772750 0.772751 F\n0.227250 0.772750 0.227250 F\n0.772752 0.227249 0.772751 F\n0.772752 0.772750 0.227250 F\n",
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{
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"structure_string": "Mg4 Co4 Si4 O16\n1.0\n4.788804 -0.000000 0.000000\n0.000000 6.022726 0.000000\n-0.000000 -0.000000 10.174634\nMg Co Si O\n4 4 4 16\ndirect\n0.500000 0.000000 0.500000 Mg\n-0.000000 0.500000 -0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.000000 0.000000 0.000000 Mg\n0.489262 0.750000 0.776644 Co\n0.010738 0.750000 0.276644 Co\n0.510737 0.250000 0.223355 Co\n0.989262 0.250000 0.723355 Co\n0.429936 0.250000 0.904389 Si\n0.070064 0.250000 0.404389 Si\n0.570063 0.750000 0.095610 Si\n0.929936 0.750000 0.595610 Si\n0.280119 0.469114 0.835322 O\n0.219881 0.030886 0.335322 O\n0.280119 0.030886 0.835322 O\n0.219881 0.469114 0.335322 O\n0.719881 0.530887 0.164678 O\n0.780118 0.969114 0.664678 O\n0.224739 0.250000 0.551987 O\n0.231204 0.750000 0.088112 O\n0.775261 0.750000 0.448013 O\n0.724738 0.750000 0.948012 O\n0.768795 0.250000 0.911888 O\n0.731204 0.250000 0.411888 O\n0.780118 0.530887 0.664678 O\n0.268795 0.750000 0.588112 O\n0.275261 0.250000 0.051987 O\n0.719881 0.969114 0.164678 O\n",
"nsites": 28,
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"volume": 293.4532770644925,
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"formula_full": "Mg4 Co4 Si4 O16",
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{
"id": "jvasp-109815",
"created_at": "2022-09-04T14:38:19.117713Z",
"updated_at": "2022-09-04T14:38:19.117723Z",
"structure_string": "Li2 Mn1 Br4\n1.0\n4.987496 -0.001010 -4.429149\n-1.007699 4.884635 -4.429149\n0.000823 0.001010 6.670268\nLi Mn Br\n2 1 4\ndirect\n0.750000 0.250000 0.500000 Li\n0.250000 0.750001 0.500000 Li\n0.500000 0.500000 0.000000 Mn\n0.259061 0.259061 0.000000 Br\n0.740940 0.740940 0.000001 Br\n-0.000000 0.500000 0.500000 Br\n0.500000 -0.000000 0.500000 Br\n",
"nsites": 7,
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"elements": [
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"volume": 162.53955893886604,
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"formula_full": "Li2 Mn1 Br4",
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"spacegroup": 139
},
{
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"created_at": "2022-09-04T14:37:06.872970Z",
"updated_at": "2022-09-04T14:37:06.872983Z",
"structure_string": "Ti4 O4 F4\n1.0\n0.000000 5.152820 -0.023470\n4.715846 0.000000 0.000000\n0.000000 -0.184049 -5.706878\nTi O F\n4 4 4\ndirect\n0.216146 0.514479 0.641813 Ti\n0.216146 0.985522 0.141813 Ti\n0.783854 0.014479 0.858187 Ti\n0.783854 0.485522 0.358187 Ti\n0.090445 0.763716 0.873008 O\n0.090445 0.736285 0.373008 O\n0.909555 0.263716 0.626993 O\n0.909555 0.236284 0.126993 O\n0.417068 0.231619 0.877277 F\n0.417068 0.268381 0.377276 F\n0.582932 0.731620 0.622724 F\n0.582932 0.768382 0.122724 F\n",
"nsites": 12,
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"elements": [
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"density": 3.9683706324411747,
"density_atomic": 0.08651955578892745,
"volume": 138.69696729922103,
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"formula_full": "Ti4 O4 F4",
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"spacegroup": 14
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{
"id": "jvasp-117051",
"created_at": "2022-09-04T14:38:45.116149Z",
"updated_at": "2022-09-04T14:38:45.116185Z",
"structure_string": "Mg2 In2 Mo2 S8\n1.0\n6.524223 0.000107 3.768713\n2.135390 6.163576 3.835822\n-0.019928 0.041696 7.567234\nMg In Mo S\n2 2 2 8\ndirect\n0.874057 0.875949 0.875945 Mg\n0.125941 0.124056 0.124050 Mg\n0.499994 0.500007 0.499999 In\n0.000001 0.499994 0.500000 In\n0.500000 0.500001 0.000001 Mo\n0.500005 -0.000001 0.499999 Mo\n0.728852 0.746885 0.746885 S\n0.267835 0.238345 0.725899 S\n0.267886 0.725880 0.238349 S\n0.722597 0.253155 0.253126 S\n0.732104 0.274123 0.761651 S\n0.277402 0.746851 0.746875 S\n0.271156 0.253108 0.253114 S\n0.732168 0.761655 0.274098 S\n",
"nsites": 14,
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"spacegroup": 74
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{
"id": "jvasp-70560",
"created_at": "2022-09-04T14:36:17.319471Z",
"updated_at": "2022-09-04T14:36:17.319488Z",
"structure_string": "Li1 Be2 Nb1\n1.0\n2.796159 0.000000 0.000000\n0.000000 2.796159 0.000000\n0.000000 0.000000 6.308183\nLi Be Nb\n1 2 1\ndirect\n0.500000 0.500000 0.000000 Li\n0.000000 0.000000 0.777568 Be\n0.000000 0.000000 0.222432 Be\n0.500000 0.500000 0.500000 Nb\n",
"nsites": 4,
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"elements": [
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],
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"density": 3.9685403131595383,
"density_atomic": 0.08110207781719168,
"volume": 49.320561293339594,
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"formula_full": "Li1 Be2 Nb1",
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"spacegroup": 123
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{
"id": "jvasp-34688",
"created_at": "2022-09-04T14:38:12.277492Z",
"updated_at": "2022-09-04T14:38:12.277509Z",
"structure_string": "Cu4 Si2 Ni1 S7\n1.0\n5.303298 -0.000297 0.000172\n-2.651370 5.782082 0.002961\n-0.000266 -1.238306 8.098037\nCu Si Ni S\n4 2 1 7\ndirect\n0.120401 0.279968 0.432879 Cu\n0.840346 0.720017 0.567141 Cu\n0.705549 0.420153 0.139301 Cu\n0.285314 0.579839 0.860690 Cu\n0.582659 0.148893 0.717771 Si\n0.433791 0.851116 0.282230 Si\n0.000542 0.999989 -0.000009 Ni\n0.941819 0.428679 0.648832 S\n0.388018 0.275636 0.914110 S\n0.678367 0.874792 0.787563 S\n0.269014 -0.000012 0.500003 S\n0.803620 0.125215 0.212446 S\n0.513154 0.571317 0.351147 S\n0.112401 0.724388 0.085897 S\n",
"nsites": 14,
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"density": 3.9686100781862024,
"density_atomic": 0.05637598694280692,
"volume": 248.33268132765306,
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"formula_full": "Cu4 Si2 Ni1 S7",
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{
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"created_at": "2022-09-04T14:36:01.372960Z",
"updated_at": "2022-09-04T14:36:01.372990Z",
"structure_string": "Na2 Ce2 S4\n1.0\n8.037761 0.000339 0.000231\n8.037535 7.127975 0.118005\n4.018640 4.807386 3.398717\nNa Ce S\n2 2 4\ndirect\n-0.000002 0.000012 -0.000022 Na\n0.750003 0.499987 0.000023 Na\n0.249978 0.500042 -0.000040 Ce\n0.500022 -0.000043 0.000040 Ce\n0.260067 0.000006 0.479865 S\n0.010074 0.499994 0.479876 S\n0.739926 0.000005 0.520125 S\n0.489933 0.499993 0.520136 S\n",
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"volume": 190.15597796728647,
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"formula_full": "Na2 Ce2 S4",
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{
"id": "jvasp-58560",
"created_at": "2022-09-04T14:38:19.212009Z",
"updated_at": "2022-09-04T14:38:19.212043Z",
"structure_string": "Mg2 Ti4 O8\n1.0\n5.326791 -0.000000 -2.796634\n-1.468268 5.120440 -2.796634\n-0.245961 -0.326402 6.002843\nMg Ti O\n2 4 8\ndirect\n0.375000 0.625000 0.750000 Mg\n0.625000 0.375000 0.250001 Mg\n0.000000 0.000000 0.500000 Ti\n-0.000000 0.500000 0.000000 Ti\n0.500000 0.000000 0.500000 Ti\n0.000000 0.000000 0.000000 Ti\n0.758149 0.774342 0.516298 O\n0.758044 0.241851 0.983703 O\n0.225658 0.241851 0.983702 O\n0.241851 0.225658 0.483703 O\n0.241851 0.758045 0.483703 O\n0.241955 0.758149 0.016298 O\n0.758149 0.241956 0.516298 O\n0.774342 0.758149 0.016298 O\n",
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{
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"created_at": "2022-09-04T14:38:35.570566Z",
"updated_at": "2022-09-04T14:38:35.570592Z",
"structure_string": "Ba1 Br1 Cl2\n1.0\n4.538873 0.000000 0.000000\n0.000000 4.538873 0.000000\n0.000000 0.000000 5.851803\nBa Br Cl\n1 1 2\ndirect\n0.500000 0.500000 0.618638 Ba\n0.000000 0.000000 0.876935 Br\n0.000000 0.000000 0.391957 Cl\n0.500000 0.500000 0.122469 Cl\n",
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{
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"created_at": "2022-09-04T14:38:05.872001Z",
"updated_at": "2022-09-04T14:38:05.872026Z",
"structure_string": "Mg2 Ti4 O8\n1.0\n5.210067 -0.000000 3.008033\n1.736689 4.912098 3.008033\n0.000000 0.000000 6.016068\nMg Ti O\n2 4 8\ndirect\n0.875000 0.875000 0.874999 Mg\n0.125000 0.125000 0.125000 Mg\n0.500000 0.500000 0.499999 Ti\n0.500000 0.500000 -0.000001 Ti\n-0.000000 0.500000 0.500000 Ti\n0.500000 -0.000000 0.500000 Ti\n0.258112 0.258112 0.258112 O\n0.741888 0.741888 0.274336 O\n0.274337 0.741888 0.741888 O\n0.741888 0.274337 0.741887 O\n0.725663 0.258112 0.258111 O\n0.258112 0.725663 0.258111 O\n0.258112 0.258112 0.725663 O\n0.741888 0.741888 0.741887 O\n",
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{
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"created_at": "2022-09-04T14:37:40.234666Z",
"updated_at": "2022-09-04T14:37:40.234689Z",
"structure_string": "Li4 Ti4 O8\n1.0\n5.109790 0.000000 2.950139\n1.703263 4.817556 2.950139\n0.000000 0.000000 5.900277\nLi Ti O\n4 4 8\ndirect\n0.500000 0.500000 0.000000 Li\n0.500000 0.000000 0.500000 Li\n-0.000000 0.500000 0.500000 Li\n0.500000 0.500000 0.500001 Li\n-0.000000 0.500000 0.000000 Ti\n0.500000 0.000000 0.000000 Ti\n0.000000 0.000000 0.500000 Ti\n0.000000 0.000000 0.000000 Ti\n0.760454 0.246515 0.246515 O\n0.753484 0.753486 0.753486 O\n0.246514 0.760455 0.246515 O\n0.246515 0.246515 0.760454 O\n0.246515 0.246515 0.246515 O\n0.753484 0.753486 0.239547 O\n0.239545 0.753486 0.753486 O\n0.753485 0.239546 0.753486 O\n",
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"formula_full": "Li4 Ti4 O8",
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}
]
}