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{
"id": "jvasp-85356",
"created_at": "2022-09-04T14:36:14.292016Z",
"updated_at": "2022-09-04T14:36:14.292039Z",
"structure_string": "Pt3 O4\n1.0\n4.466605 -0.000326 -1.579276\n-2.233461 3.868477 -1.578926\n-0.000097 0.000260 4.737553\nPt O\n3 4\ndirect\n0.500001 0.500000 -0.000001 Pt\n0.000000 0.500000 0.499999 Pt\n0.500000 -0.000001 0.499999 Pt\n-0.000000 0.000000 0.500000 O\n0.500000 -0.000001 0.000001 O\n0.500000 0.500000 0.499999 O\n0.000000 0.500000 -0.000000 O\n",
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{
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"structure_string": "Li3 Mn5 O1 F11\n1.0\n-5.231648 0.055951 0.736701\n2.414406 4.811970 -1.672192\n1.181901 -0.320606 -9.322445\nLi Mn O F\n3 5 1 11\ndirect\n0.513215 0.532226 0.497011 Li\n0.767926 0.259581 0.256304 Li\n0.299346 0.805024 0.775598 Li\n0.441936 0.710480 0.147754 Mn\n0.986448 0.014686 -0.000221 Mn\n0.947952 0.265934 0.637680 Mn\n0.209962 0.988032 0.410901 Mn\n0.667474 0.504569 0.893120 Mn\n0.567341 0.763107 0.953135 O\n0.402313 0.512622 0.682796 F\n0.048372 0.260395 0.440960 F\n-0.004155 0.576507 0.110821 F\n0.956628 0.379039 0.847965 F\n0.447521 0.832471 0.350821 F\n0.433932 0.147699 0.052766 F\n0.031421 0.931471 0.792758 F\n0.523804 0.385271 0.310066 F\n0.913500 0.012868 0.209584 F\n0.921201 0.652888 0.542373 F\n0.498499 0.089526 0.612689 F\n",
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{
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"updated_at": "2022-09-04T14:36:37.612450Z",
"structure_string": "Na1 Cu1 O2\n1.0\n2.687678 -0.000000 0.704048\n1.343886 3.219093 0.351846\n0.018570 -0.048031 5.411186\nNa Cu O\n1 1 2\ndirect\n0.500001 0.500000 0.500001 Na\n0.000000 0.000000 0.000000 Cu\n0.339005 0.093500 0.228489 O\n0.660997 0.906499 0.771512 O\n",
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"formula_full": "Na1 Cu1 O2",
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"spacegroup": 12
},
{
"id": "jvasp-56680",
"created_at": "2022-09-04T14:38:31.479051Z",
"updated_at": "2022-09-04T14:38:31.479081Z",
"structure_string": "Li1 Cr3 O8\n1.0\n4.975963 -0.020309 0.074448\n1.960636 4.573460 0.074448\n-0.009127 -0.005991 6.155099\nLi Cr O\n1 3 8\ndirect\n0.000000 0.000000 0.000000 Li\n0.641841 0.641841 0.255290 Cr\n0.358159 0.358159 0.744710 Cr\n-0.000000 0.000000 0.500000 Cr\n0.740095 0.740095 0.028287 O\n0.259904 0.259905 0.971713 O\n0.780987 0.268659 0.270042 O\n0.219013 0.731341 0.729959 O\n0.771234 0.771234 0.458525 O\n0.268659 0.780987 0.270042 O\n0.228765 0.228765 0.541476 O\n0.731340 0.219013 0.729959 O\n",
"nsites": 12,
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"elements": [
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"density_atomic": 0.08551673906337286,
"volume": 140.32340488459582,
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"formula_full": "Li1 Cr3 O8",
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"spacegroup": 12
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{
"id": "jvasp-21446",
"created_at": "2022-09-04T14:38:27.867109Z",
"updated_at": "2022-09-04T14:38:27.867121Z",
"structure_string": "K1 Be2 B1 O3 F2\n1.0\n4.152399 -0.037930 5.170293\n1.792569 3.745738 5.170293\n-0.060816 -0.037930 6.631037\nK Be B O F\n1 2 1 3 2\ndirect\n0.000000 0.000000 0.000000 K\n0.197983 0.197983 0.197983 Be\n0.802016 0.802017 0.802017 Be\n0.500000 0.500000 0.500000 B\n0.499999 0.191125 0.808875 O\n0.808875 0.500000 0.191125 O\n0.191125 0.808875 0.500000 O\n0.281988 0.281989 0.281988 F\n0.718011 0.718012 0.718011 F\n",
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{
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"created_at": "2022-09-04T14:35:46.509469Z",
"updated_at": "2022-09-04T14:35:46.509497Z",
"structure_string": "Mn3 Ga1\n1.0\n2.859689 2.859689 0.000000\n2.859689 0.000000 -2.859689\n0.000000 2.859689 -2.859689\nMn Ga\n3 1\ndirect\n0.250000 0.250000 0.250000 Mn\n0.750000 0.750000 0.750000 Mn\n0.500000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 Ga\n",
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{
"id": "jvasp-42326",
"created_at": "2022-09-04T14:35:54.008881Z",
"updated_at": "2022-09-04T14:35:54.008908Z",
"structure_string": "Fe7 O3 F9\n1.0\n-5.305610 0.189111 0.728933\n2.319332 4.734790 -1.641483\n1.242411 0.125093 -8.909056\nFe O F\n7 3 9\ndirect\n0.216843 0.350058 0.067956 Fe\n0.030833 0.384018 0.631464 Fe\n0.487091 0.136137 0.822813 Fe\n0.327635 0.137597 0.433744 Fe\n0.466554 0.904295 0.159243 Fe\n0.947440 0.627362 0.332507 Fe\n0.800231 0.910274 0.595826 Fe\n0.234400 0.008660 0.242782 O\n0.718886 0.275578 0.462002 O\n0.211243 0.124851 0.616301 O\n0.805317 0.519703 0.715704 F\n0.191307 0.469086 0.280827 F\n0.223967 0.771652 0.961841 F\n0.368018 0.732000 0.559204 F\n0.291612 0.359478 0.858481 F\n0.618437 0.603410 0.138889 F\n0.733926 0.977490 0.790508 F\n0.785998 0.205474 0.033617 F\n0.756675 0.866125 0.366247 F\n",
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{
"id": "jvasp-103752",
"created_at": "2022-09-04T14:36:49.653787Z",
"updated_at": "2022-09-04T14:36:49.653804Z",
"structure_string": "Mn1 Te1 O4\n1.0\n3.213248 0.000000 0.000000\n-0.000000 3.596462 2.964979\n-0.000000 0.612649 6.575776\nMn Te O\n1 1 4\ndirect\n0.500000 0.500000 0.000000 Mn\n0.000000 0.500000 0.500000 Te\n0.000000 0.500982 0.181960 O\n0.500000 0.077345 0.710843 O\n0.000000 0.499017 0.818041 O\n0.500000 0.922655 0.289158 O\n",
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{
"id": "jvasp-112413",
"created_at": "2022-09-04T14:38:40.058557Z",
"updated_at": "2022-09-04T14:38:40.058575Z",
"structure_string": "Na6 Fe2 P2 C2 O14\n1.0\n6.571960 -0.000000 0.000000\n0.000000 5.134813 0.050044\n-0.000000 -0.009149 9.008351\nNa Fe P C O\n6 2 2 2 14\ndirect\n0.499873 0.248403 0.262696 Na\n-0.000127 0.751596 0.737304 Na\n0.500127 0.751596 0.737304 Na\n0.000127 0.248403 0.262696 Na\n0.750000 0.234228 0.917761 Na\n0.250000 0.765771 0.082238 Na\n0.250000 0.221353 0.645180 Fe\n0.750000 0.778646 0.354820 Fe\n0.250000 0.701141 0.412867 P\n0.750000 0.298858 0.587132 P\n0.250000 0.272226 0.941203 C\n0.750000 0.727773 0.058797 C\n0.250000 0.837408 0.564621 O\n0.750000 0.162591 0.435379 O\n0.561387 0.222201 0.683239 O\n0.061387 0.777799 0.316760 O\n0.438613 0.777799 0.316760 O\n0.938613 0.222201 0.683239 O\n0.250000 0.047127 0.875297 O\n0.250000 0.283938 0.084829 O\n0.750000 0.516301 0.139293 O\n0.250000 0.483698 0.860707 O\n0.750000 0.952872 0.124703 O\n0.250000 0.399646 0.437217 O\n0.750000 0.716061 0.915170 O\n0.750000 0.600353 0.562782 O\n",
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{
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"created_at": "2022-09-04T14:38:20.100943Z",
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"structure_string": "Mg2 Ag4 O8\n1.0\n6.442878 -0.465173 -0.658484\n-3.605403 5.359414 0.657771\n-3.606610 -1.178595 5.269063\nMg Ag O\n2 4 8\ndirect\n0.249991 0.899510 0.149537 Mg\n0.750020 0.149541 0.899510 Mg\n-0.002207 -0.004635 0.494536 Ag\n0.502201 0.496733 0.497570 Ag\n0.500824 0.497564 -0.004633 Ag\n-0.000832 0.494537 0.496729 Ag\n0.116519 0.101918 0.842131 O\n0.750576 0.147862 0.258572 O\n0.749375 0.507936 0.897283 O\n0.610690 0.258579 0.507953 O\n0.259826 0.485417 0.101946 O\n0.240235 0.842172 0.725562 O\n0.383452 0.725573 0.485403 O\n0.889339 0.897297 0.147898 O\n",
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{
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"updated_at": "2022-09-04T14:35:41.150983Z",
"structure_string": "Zn2 H24 C4 N12 Cl8\n1.0\n6.849101 -0.168503 -1.610811\n1.248682 12.220507 -0.770913\n-0.018250 0.065668 6.968172\nZn H C N Cl\n2 24 4 12 8\ndirect\n0.828641 0.775511 0.929695 Zn\n0.171359 0.224489 0.070306 Zn\n0.964702 0.188182 0.628798 H\n0.054627 0.118474 0.435736 H\n0.945372 0.881527 0.564264 H\n0.830419 0.042113 0.165629 H\n0.169580 0.957887 0.834371 H\n0.587654 0.038288 0.181653 H\n0.412345 0.961712 0.818347 H\n0.475676 0.124267 0.440319 H\n0.524324 0.875734 0.559682 H\n0.640059 0.180917 0.640112 H\n0.359940 0.819084 0.359888 H\n0.035298 0.811819 0.371202 H\n0.845443 0.335224 0.346016 H\n0.974230 0.485285 0.252289 H\n0.025769 0.514716 0.747711 H\n0.175010 0.392576 0.800009 H\n0.490628 0.611092 0.186217 H\n0.824989 0.607424 0.199991 H\n0.394681 0.496609 0.258752 H\n0.605318 0.503392 0.741248 H\n0.597059 0.340168 0.350286 H\n0.402940 0.659832 0.649714 H\n0.509371 0.388909 0.813784 H\n0.154557 0.664777 0.653985 H\n0.688173 0.480052 0.266968 C\n0.311827 0.519949 0.733033 C\n0.240499 0.882644 0.586595 C\n0.759501 0.117356 0.413405 C\n0.726287 0.057089 0.245507 N\n0.273712 0.942912 0.754493 N\n0.939586 0.147347 0.494950 N\n0.610803 0.150941 0.498005 N\n0.060413 0.852654 0.505051 N\n0.389197 0.849060 0.501995 N\n0.160927 0.473505 0.771855 N\n0.714976 0.379316 0.338135 N\n0.488880 0.466057 0.762765 N\n0.511119 0.533943 0.237236 N\n0.839072 0.526496 0.228146 N\n0.285024 0.620684 0.661865 N\n0.623996 0.781021 0.138941 Cl\n0.768014 0.652656 0.667646 Cl\n0.231985 0.347345 0.332354 Cl\n0.132562 0.719583 0.105820 Cl\n0.867438 0.280417 0.894180 Cl\n0.786249 0.948049 0.804259 Cl\n0.213750 0.051951 0.195742 Cl\n0.376004 0.218980 0.861060 Cl\n",
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{
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"created_at": "2022-09-04T14:36:35.160545Z",
"updated_at": "2022-09-04T14:36:35.160562Z",
"structure_string": "Zr1 Ti1 C2\n1.0\n3.080207 0.001735 4.605188\n1.399429 2.743952 4.605188\n0.002830 0.001735 5.540346\nZr Ti C\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Zr\n0.500002 0.499998 0.500001 Ti\n0.244654 0.244652 0.244654 C\n0.755349 0.755343 0.755348 C\n",
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}