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{
"id": "jvasp-41803",
"created_at": "2022-09-04T14:37:28.148335Z",
"updated_at": "2022-09-04T14:37:28.148359Z",
"structure_string": "Ba1 Sb2 F12\n1.0\n4.895663 -0.952938 -0.378070\n-3.343123 5.694543 0.551735\n-2.589657 -0.453898 8.993152\nBa Sb F\n1 2 12\ndirect\n0.276475 0.087315 0.865202 Ba\n0.088398 0.489968 0.584460 Sb\n0.464670 0.684702 0.145939 Sb\n0.045031 0.546155 0.957627 F\n0.507973 0.628378 0.772800 F\n0.792890 0.215355 0.717199 F\n0.022271 0.711298 0.648975 F\n0.184673 0.258175 0.569306 F\n0.436554 0.774513 0.484548 F\n0.662640 0.327348 0.414663 F\n0.890484 0.847426 0.315709 F\n0.116619 0.400162 0.245881 F\n0.368303 0.916450 0.161069 F\n0.760060 0.959302 0.013166 F\n0.530947 0.463438 0.081462 F\n",
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"structure_string": "Ba4 Zr1 Ir1\n1.0\n-0.000000 4.780397 4.780397\n4.780397 0.000000 4.780397\n4.780397 4.780397 -0.000000\nBa Zr Ir\n4 1 1\ndirect\n0.127995 0.624002 0.624002 Ba\n0.624002 0.624002 0.624002 Ba\n0.624002 0.127995 0.624002 Ba\n0.624002 0.624002 0.127995 Ba\n0.000000 0.000000 0.000000 Zr\n0.250000 0.250000 0.250000 Ir\n",
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{
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"created_at": "2022-09-04T14:36:02.892981Z",
"updated_at": "2022-09-04T14:36:02.893003Z",
"structure_string": "Y4 Mn2 Ni2 O12\n1.0\n5.224258 0.000000 0.025807\n0.000000 5.581597 0.000000\n0.038348 0.000000 7.492605\nY Mn Ni O\n4 2 2 12\ndirect\n0.980177 0.074266 0.249166 Y\n0.019824 0.925735 0.750835 Y\n0.480177 0.425734 0.749166 Y\n0.519824 0.574266 0.250835 Y\n0.000000 0.500000 0.500000 Mn\n0.500000 0.000000 0.000000 Mn\n0.000000 0.500000 0.000000 Ni\n0.500000 0.000000 0.500001 Ni\n0.605728 0.033344 0.755967 O\n0.894273 0.533344 0.744034 O\n0.198991 0.187937 0.948919 O\n0.682453 0.293656 0.055088 O\n0.817548 0.793656 0.444913 O\n0.317548 0.706345 0.944913 O\n0.182453 0.206345 0.555088 O\n0.698991 0.312064 0.448919 O\n0.801010 0.812064 0.051082 O\n0.301010 0.687937 0.551082 O\n0.105728 0.466656 0.255967 O\n0.394272 0.966657 0.244034 O\n",
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{
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"created_at": "2022-09-04T14:35:45.412811Z",
"updated_at": "2022-09-04T14:35:45.412841Z",
"structure_string": "Ba4 Co1 P1\n1.0\n-0.000000 4.780285 4.780285\n4.780285 -0.000000 4.780285\n4.780285 4.780285 -0.000000\nBa Co P\n4 1 1\ndirect\n0.123867 0.625377 0.625377 Ba\n0.625377 0.625377 0.625377 Ba\n0.625377 0.123867 0.625377 Ba\n0.625377 0.625377 0.123867 Ba\n0.250000 0.250000 0.250000 Co\n0.000000 0.000000 0.000000 P\n",
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{
"id": "jvasp-58207",
"created_at": "2022-09-04T14:37:32.366705Z",
"updated_at": "2022-09-04T14:37:32.366725Z",
"structure_string": "Mn8 O12\n1.0\n2.971585 -0.000000 0.000000\n-1.485792 4.978481 -0.000000\n-0.000000 -0.000000 14.767433\nMn O\n8 12\ndirect\n0.864308 0.728621 0.049375 Mn\n0.135689 0.271378 0.950624 Mn\n0.864308 0.728621 0.450624 Mn\n0.135689 0.271378 0.549375 Mn\n0.404838 0.809673 0.640772 Mn\n0.595161 0.190326 0.359229 Mn\n0.595161 0.190326 0.140771 Mn\n0.404838 0.809673 0.859228 Mn\n0.782689 0.565382 0.577728 O\n0.217309 0.434618 0.422272 O\n0.217309 0.434618 0.077728 O\n0.782689 0.565382 0.922272 O\n0.025901 0.051803 0.653558 O\n0.499998 0.000000 0.000000 O\n0.974098 0.948197 0.153558 O\n0.025901 0.051803 0.846442 O\n0.325677 0.651353 0.750000 O\n0.499998 0.000000 0.500000 O\n0.974098 0.948197 0.346442 O\n0.674320 0.348645 0.250000 O\n",
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"volume": 218.46910051414653,
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{
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"created_at": "2022-09-04T14:37:30.024980Z",
"updated_at": "2022-09-04T14:37:30.025016Z",
"structure_string": "Ce3 Se6\n1.0\n3.853517 -6.674487 -0.000000\n3.853517 6.674487 0.000000\n0.000000 0.000000 4.246859\nCe Se\n3 6\ndirect\n0.333333 0.666667 0.500000 Ce\n0.666667 0.333333 0.500000 Ce\n0.000000 0.000000 0.000000 Ce\n0.000000 0.259370 0.500000 Se\n0.259370 0.000000 0.500000 Se\n0.740631 0.740631 0.500000 Se\n1.000001 0.594992 0.000000 Se\n0.594992 1.000001 0.000000 Se\n0.405009 0.405009 0.000000 Se\n",
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"density": 6.79619872725534,
"density_atomic": 0.04119737083702126,
"volume": 218.46054292164476,
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"formula_full": "Ce3 Se6",
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"spacegroup": 189
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{
"id": "jvasp-112259",
"created_at": "2022-09-04T14:38:45.320641Z",
"updated_at": "2022-09-04T14:38:45.320665Z",
"structure_string": "H12 C12\n1.0\n5.201780 0.000000 -1.923304\n0.000000 5.487194 0.000000\n-0.046546 0.000000 7.670375\nH C\n12 12\ndirect\n0.960383 0.959895 0.203741 H\n0.182642 0.814322 0.512389 H\n0.182643 0.685676 0.012389 H\n0.817356 0.314323 0.987612 H\n0.639887 0.853399 0.716074 H\n0.360112 0.146600 0.283927 H\n0.817357 0.185677 0.487612 H\n0.639888 0.646600 0.216073 H\n0.960383 0.540104 0.703742 H\n0.039616 0.459895 0.296259 H\n0.039616 0.040105 0.796260 H\n0.360111 0.353399 0.783928 H\n0.321675 0.823536 0.006013 C\n0.678325 0.176464 0.993988 C\n0.579822 0.698736 0.620913 C\n0.420177 0.301263 0.379088 C\n0.420177 0.198737 0.879088 C\n0.758208 0.522210 0.614674 C\n0.241791 0.477790 0.385327 C\n0.241791 0.022210 0.885328 C\n0.758208 0.977789 0.114673 C\n0.321674 0.676463 0.506014 C\n0.579822 0.801263 0.120913 C\n0.678325 0.323536 0.493987 C\n",
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{
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"created_at": "2022-09-04T14:38:35.517082Z",
"updated_at": "2022-09-04T14:38:35.517097Z",
"structure_string": "Li14 V2 N8\n1.0\n6.716990 0.000000 -0.000000\n0.000000 6.716990 0.000000\n0.000000 0.000000 4.841638\nLi V N\n14 2 8\ndirect\n0.000000 0.500000 0.075630 Li\n0.000000 0.000000 0.000000 Li\n0.500000 0.000000 0.924371 Li\n0.263484 0.263484 0.500000 Li\n0.736516 0.736516 0.500000 Li\n0.763484 0.763484 0.000000 Li\n0.236516 0.236516 0.000000 Li\n0.236516 0.763484 0.000000 Li\n0.500000 0.500000 0.500000 Li\n0.763484 0.236516 0.000000 Li\n0.263484 0.736516 0.500000 Li\n0.500000 0.000000 0.424371 Li\n0.736516 0.263484 0.500000 Li\n0.000000 0.500000 0.575630 Li\n0.500000 0.500000 0.000000 V\n0.000000 0.000000 0.500000 V\n0.226828 0.000000 0.714239 N\n0.500000 0.726828 0.214239 N\n0.773172 0.000000 0.714239 N\n0.000000 0.773172 0.285762 N\n0.500000 0.273172 0.214239 N\n0.000000 0.226828 0.285762 N\n0.273172 0.500000 0.785762 N\n0.726828 0.500000 0.785762 N\n",
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{
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"structure_string": "V6 S8\n1.0\n3.073865 -0.000000 -0.000000\n1.536933 5.389971 -2.820232\n1.536933 3.878620 11.154911\nV S\n6 8\ndirect\n0.910879 0.948718 0.229519 V\n0.910893 0.448702 0.729507 V\n0.000034 0.999906 0.000023 V\n0.999963 0.500088 0.499979 V\n0.089118 0.551281 0.270482 V\n0.089102 0.051301 0.770493 V\n0.338953 0.183857 0.138233 S\n0.338943 0.683867 0.638242 S\n0.595710 0.681700 0.126879 S\n0.595732 0.181646 0.626887 S\n0.661045 0.316141 0.361767 S\n0.661051 0.816135 0.861757 S\n0.404288 0.818300 0.373121 S\n0.404264 0.318357 0.873112 S\n",
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"structure_string": "Ga1 Mo1 Se4\n1.0\n3.411320 -0.000000 0.000000\n-1.705660 2.954290 -0.000000\n0.000000 0.000000 21.671382\nGa Mo Se\n1 1 4\ndirect\n0.333333 0.666667 0.150919 Ga\n0.666667 0.333333 0.450733 Mo\n0.333333 0.666667 0.526791 Se\n0.666667 0.333333 0.072720 Se\n0.666667 0.333333 0.229767 Se\n0.333333 0.666667 0.374674 Se\n",
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{
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{
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"structure_string": "K2 Bi4\n1.0\n5.853864 0.000000 3.379729\n1.951288 5.519076 3.379729\n0.000000 0.000000 6.759460\nK Bi\n2 4\ndirect\n0.625000 0.625001 0.625000 K\n0.375000 0.375000 0.375000 K\n0.500000 -0.000000 0.000000 Bi\n0.000000 0.500000 -0.000000 Bi\n-0.000000 -0.000000 0.500000 Bi\n0.000000 0.000000 0.000000 Bi\n",
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]
}