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{
"id": "jvasp-101374",
"created_at": "2022-09-04T14:36:32.017805Z",
"updated_at": "2022-09-04T14:36:32.017827Z",
"structure_string": "Al4 Te4 Cl28\n1.0\n6.381655 -0.023744 -0.752371\n-1.127175 8.194025 -0.455226\n0.132808 0.069729 19.340826\nAl Te Cl\n4 4 28\ndirect\n0.307884 0.098354 0.396503 Al\n0.709723 0.334589 0.877226 Al\n0.692117 0.901647 0.603497 Al\n0.290278 0.665412 0.122774 Al\n0.714863 0.274899 0.108893 Te\n0.253060 0.281999 0.619801 Te\n0.285137 0.725102 0.891107 Te\n0.746941 0.718002 0.380199 Te\n0.613700 0.049980 0.367980 Cl\n0.134190 0.966874 0.878733 Cl\n0.381725 0.147528 0.056160 Cl\n0.661219 0.130760 0.804137 Cl\n0.117092 0.163020 0.309053 Cl\n0.624303 0.291116 0.222674 Cl\n0.865408 0.740441 0.270033 Cl\n0.093866 0.715211 0.029033 Cl\n0.829666 0.113553 0.553218 Cl\n0.860847 0.550011 0.832395 Cl\n0.405695 0.587532 0.338063 Cl\n0.112703 0.526114 0.598807 Cl\n0.627227 0.696491 0.524856 Cl\n0.170335 0.886448 0.446782 Cl\n0.139154 0.449990 0.167605 Cl\n0.411185 0.392992 0.909157 Cl\n0.386300 0.950021 0.632020 Cl\n0.882909 0.836981 0.690947 Cl\n0.906134 0.284790 0.970967 Cl\n0.375697 0.708885 0.777326 Cl\n0.588816 0.607009 0.090843 Cl\n0.865811 0.033127 0.121267 Cl\n0.134593 0.259560 0.729967 Cl\n0.338781 0.869241 0.195863 Cl\n0.618275 0.852473 0.943840 Cl\n0.594306 0.412469 0.661937 Cl\n0.887298 0.473887 0.401193 Cl\n0.372774 0.303510 0.475144 Cl\n",
"nsites": 36,
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{
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"created_at": "2022-09-04T14:36:32.023791Z",
"updated_at": "2022-09-04T14:36:32.023819Z",
"structure_string": "Li1 Fe1 F4\n1.0\n4.564446 0.025711 0.209959\n-4.580711 2.899736 -0.220330\n0.048745 0.016450 4.570287\nLi Fe F\n1 1 4\ndirect\n0.505671 0.499053 0.004115 Li\n0.505716 0.999031 0.504177 Fe\n0.212969 0.999032 0.797210 F\n0.188709 0.499043 0.686867 F\n0.798491 0.999043 0.211165 F\n0.822725 0.499020 0.321501 F\n",
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"elements": [
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"volume": 60.99992775604496,
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"formula_full": "Li1 Fe1 F4",
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"spacegroup": 65
},
{
"id": "jvasp-105608",
"created_at": "2022-09-04T14:36:32.024389Z",
"updated_at": "2022-09-04T14:36:32.024414Z",
"structure_string": "Zr1 Zn1 Pd2\n1.0\n3.942294 0.000000 2.276085\n1.314098 3.716831 2.276085\n0.000000 0.000000 4.552170\nZr Zn Pd\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Zr\n0.500000 0.500000 0.499999 Zn\n0.750000 0.750000 0.749999 Pd\n0.250000 0.250000 0.250000 Pd\n",
"nsites": 4,
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"elements": [
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],
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"volume": 66.70222116792289,
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"formula_full": "Zr1 Zn1 Pd2",
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"formula_anonymous": "ABC2",
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"spacegroup": 225
},
{
"id": "jvasp-94328",
"created_at": "2022-09-04T14:36:32.024876Z",
"updated_at": "2022-09-04T14:36:32.024895Z",
"structure_string": "Ce2 Se4\n1.0\n3.975005 3.975005 -0.000000\n-3.975005 3.975005 -0.000000\n-0.000000 -3.975005 6.434210\nCe Se\n2 4\ndirect\n0.250000 0.750001 0.500000 Ce\n0.000000 0.000000 0.000000 Ce\n0.471161 0.971161 0.942321 Se\n0.778840 0.778840 0.557679 Se\n0.028839 0.528840 0.057679 Se\n0.221161 0.221161 0.442321 Se\n",
"nsites": 6,
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"elements": [
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"density": 4.867962607562993,
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"volume": 203.3295902825167,
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"formula_full": "Ce2 Se4",
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},
{
"id": "jvasp-14095",
"created_at": "2022-09-04T14:36:32.028737Z",
"updated_at": "2022-09-04T14:36:32.028767Z",
"structure_string": "Yb4 In2 Pd4\n1.0\n7.488518 0.000000 0.000000\n0.000000 7.488518 0.000000\n0.000000 0.000000 3.848854\nYb In Pd\n4 2 4\ndirect\n0.334488 0.834488 0.499999 Yb\n0.834488 0.665512 0.499999 Yb\n0.165512 0.334488 0.499999 Yb\n0.665512 0.165512 0.499999 Yb\n0.000000 0.000000 0.000000 In\n0.500000 0.500000 0.000000 In\n0.365269 0.134731 0.000000 Pd\n0.865269 0.365269 0.000000 Pd\n0.134731 0.634732 0.000000 Pd\n0.634732 0.865269 0.000000 Pd\n",
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"volume": 215.835656794343,
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"formula_full": "Yb4 In2 Pd4",
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"formula_anonymous": "AB2C2",
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"spacegroup": 127
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{
"id": "jvasp-93482",
"created_at": "2022-09-04T14:36:32.029948Z",
"updated_at": "2022-09-04T14:36:32.029968Z",
"structure_string": "Nb1 Cr1 O4\n1.0\n5.543788 0.194273 0.000000\n2.600915 4.899651 -0.000000\n-4.072352 -2.546962 2.774936\nNb Cr O\n1 1 4\ndirect\n0.000000 0.000000 0.000000 Nb\n0.750001 0.250000 0.500001 Cr\n0.542291 0.042290 0.500001 O\n0.210273 0.210272 -0.000000 O\n0.957711 0.457709 0.500001 O\n0.789729 0.789727 -0.000000 O\n",
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"volume": 73.97240926179866,
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"formula_full": "Nb1 Cr1 O4",
"formula_reduced": "NbCrO4",
"formula_anonymous": "ABC4",
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"spacegroup": 119
},
{
"id": "jvasp-99765",
"created_at": "2022-09-04T14:36:32.034911Z",
"updated_at": "2022-09-04T14:36:32.034937Z",
"structure_string": "Eu2 Cd1 Ge1\n1.0\n4.497933 -0.000000 2.596884\n1.499311 4.240693 2.596884\n-0.000000 -0.000000 5.193766\nEu Cd Ge\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Eu\n0.749999 0.750000 0.750000 Eu\n0.500000 0.500000 0.500000 Cd\n0.000000 0.000000 0.000000 Ge\n",
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"volume": 99.06772601883429,
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"formula_full": "Eu2 Cd1 Ge1",
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"spacegroup": 225
},
{
"id": "jvasp-7891",
"created_at": "2022-09-04T14:36:32.040611Z",
"updated_at": "2022-09-04T14:36:32.040632Z",
"structure_string": "Yb1 Fe2 O4\n1.0\n3.347485 -0.025686 7.695386\n1.580583 2.950944 7.695386\n-0.043273 -0.025686 8.391825\nYb Fe O\n1 2 4\ndirect\n0.000000 0.000000 0.000000 Yb\n0.785280 0.785277 0.785284 Fe\n0.214720 0.214719 0.214721 Fe\n0.868923 0.868919 0.868927 O\n0.131077 0.131077 0.131078 O\n0.712779 0.712776 0.712782 O\n0.287221 0.287220 0.287223 O\n",
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"volume": 84.57764379269612,
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"formula_full": "Yb1 Fe2 O4",
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"formula_anonymous": "AB2C4",
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{
"id": "jvasp-85041",
"created_at": "2022-09-04T14:36:32.041593Z",
"updated_at": "2022-09-04T14:36:32.041623Z",
"structure_string": "Br2 Cl2\n1.0\n3.236081 2.262147 0.000000\n-3.236081 2.262147 0.000000\n0.000000 0.000000 7.816697\nBr Cl\n2 2\ndirect\n0.000541 0.000541 0.374871 Br\n0.999460 0.999460 0.874872 Br\n0.681421 0.681421 0.625129 Cl\n0.318580 0.318580 0.125129 Cl\n",
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{
"id": "jvasp-93311",
"created_at": "2022-09-04T14:36:32.041697Z",
"updated_at": "2022-09-04T14:36:32.041715Z",
"structure_string": "Na2 Zn2 N2\n1.0\n3.443537 0.000000 0.000000\n-1.721769 2.982152 0.000000\n0.000000 0.000000 8.541644\nNa Zn N\n2 2 2\ndirect\n0.666659 0.333318 0.760430 Na\n0.333341 0.666682 0.260430 Na\n0.000001 0.000000 0.530143 Zn\n-0.000001 -0.000000 0.030143 Zn\n0.333332 0.666665 0.554067 N\n0.666668 0.333334 0.054067 N\n",
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{
"id": "jvasp-101440",
"created_at": "2022-09-04T14:36:32.045125Z",
"updated_at": "2022-09-04T14:36:32.045154Z",
"structure_string": "Zr1 Ti1 Pb2 O6\n1.0\n4.997289 -0.009077 2.961506\n1.683077 4.705340 2.961506\n-0.012912 -0.009077 5.808893\nZr Ti Pb O\n1 1 2 6\ndirect\n0.012374 0.012374 0.012374 Zr\n0.512536 0.512534 0.512535 Ti\n0.778111 0.778109 0.778111 Pb\n0.280497 0.280496 0.280497 Pb\n0.744696 0.744694 0.245306 O\n0.259546 0.259544 0.730477 O\n0.245306 0.744694 0.744695 O\n0.730478 0.259544 0.259546 O\n0.744696 0.245304 0.744695 O\n0.259546 0.730477 0.259545 O\n",
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{
"id": "jvasp-93257",
"created_at": "2022-09-04T14:36:32.047515Z",
"updated_at": "2022-09-04T14:36:32.047533Z",
"structure_string": "Cd1 Cu2 Se2\n1.0\n-2.007553 -3.477183 -0.000000\n-2.007314 3.477045 0.000208\n0.000375 -0.000217 -6.963889\nCd Cu Se\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Cd\n0.333347 0.666697 0.405707 Cu\n0.666649 0.333301 0.594293 Cu\n0.333367 0.666736 0.756713 Se\n0.666630 0.333262 0.243287 Se\n",
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}
]
}