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{
"id": "jvasp-100691",
"created_at": "2022-09-04T14:36:53.148586Z",
"updated_at": "2022-09-04T14:36:53.148596Z",
"structure_string": "Rb2 In1 Au1 Cl6\n1.0\n6.387567 -0.000000 3.687863\n2.129189 6.022256 3.687863\n-0.000000 -0.000000 7.375727\nRb In Au Cl\n2 1 1 6\ndirect\n0.750000 0.750001 0.749999 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 In\n0.500000 0.500000 0.499999 Au\n0.754508 0.245493 0.245492 Cl\n0.245493 0.245493 0.754508 Cl\n0.245493 0.754508 0.754507 Cl\n0.245493 0.754508 0.245492 Cl\n0.754508 0.245493 0.754507 Cl\n0.754508 0.754508 0.245491 Cl\n",
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{
"id": "jvasp-101490",
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"structure_string": "K2 Sc1 In1 Br6\n1.0\n6.983797 -0.000000 4.032097\n2.327932 6.584387 4.032097\n-0.000000 -0.000000 8.064194\nK Sc In Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.000000 0.000000 0.000000 Sc\n0.500000 0.500000 0.500000 In\n0.768312 0.231688 0.231688 Br\n0.231688 0.231688 0.768311 Br\n0.231688 0.768312 0.768312 Br\n0.231688 0.768312 0.231688 Br\n0.768312 0.231688 0.768312 Br\n0.768312 0.768312 0.231689 Br\n",
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{
"id": "jvasp-102682",
"created_at": "2022-09-04T14:36:53.995353Z",
"updated_at": "2022-09-04T14:36:53.995373Z",
"structure_string": "Sr2 Co1 Ru1 O6\n1.0\n4.745397 -0.015675 2.654755\n1.549544 4.485304 2.654755\n-0.022076 -0.015675 5.437465\nSr Co Ru O\n2 1 1 6\ndirect\n0.250738 0.250738 0.250738 Sr\n0.749261 0.749263 0.749261 Sr\n0.499999 0.500001 0.500000 Co\n0.000000 0.000000 0.000000 Ru\n0.696869 0.250189 0.799394 O\n0.303130 0.749812 0.200606 O\n0.749812 0.200607 0.303130 O\n0.799394 0.696870 0.250187 O\n0.250187 0.799394 0.696870 O\n0.200605 0.303131 0.749812 O\n",
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"density_atomic": 0.0860120106022816,
"volume": 116.26283271344357,
"volume_molar": 7.0015114375669,
"formula_full": "Sr2 Co1 Ru1 O6",
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"spacegroup": 148
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{
"id": "jvasp-104921",
"created_at": "2022-09-04T14:36:54.000489Z",
"updated_at": "2022-09-04T14:36:54.000507Z",
"structure_string": "Te1 Pb3 Br2 O4\n1.0\n7.082244 0.033409 0.000000\n-4.829510 5.180263 0.000000\n0.000000 -0.000000 5.671780\nTe Pb Br O\n1 3 2 4\ndirect\n0.815349 0.184650 -0.000000 Te\n0.141854 0.858145 -0.000000 Pb\n0.645929 0.354071 0.500000 Pb\n0.353357 0.646642 0.500000 Pb\n0.492787 0.507213 -0.000000 Br\n0.002481 0.997519 0.500000 Br\n0.983555 0.479570 0.767707 O\n0.520430 0.016445 0.232293 O\n0.520430 0.016445 0.767707 O\n0.983555 0.479570 0.232293 O\n",
"nsites": 10,
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"elements": [
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],
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"formula_full": "Te1 Pb3 Br2 O4",
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{
"id": "jvasp-104006",
"created_at": "2022-09-04T14:36:52.971658Z",
"updated_at": "2022-09-04T14:36:52.971673Z",
"structure_string": "Sn2 H16 C8 F4\n1.0\n3.632211 0.031689 -0.319724\n-0.058913 5.213833 -1.044780\n-0.001630 -0.395476 13.516209\nSn H C F\n2 16 8 4\ndirect\n0.995438 0.982337 0.973336 Sn\n0.994601 0.982278 0.473330 Sn\n0.689273 0.537644 0.874371 H\n0.168966 0.495150 0.897421 H\n0.809035 0.745862 0.727484 H\n0.168442 0.495150 0.397434 H\n0.688754 0.537507 0.374303 H\n0.282702 0.701427 0.251522 H\n0.808613 0.745702 0.227437 H\n0.283085 0.701179 0.751456 H\n0.301196 0.426867 0.572282 H\n0.181426 0.218775 0.719185 H\n0.707374 0.263458 0.695226 H\n0.301715 0.427005 0.072348 H\n0.822059 0.469541 0.049251 H\n0.181866 0.218935 0.219231 H\n0.707773 0.263208 0.195162 H\n0.821537 0.469542 0.549263 H\n0.959773 0.614788 0.867265 C\n0.012819 0.620208 0.757108 C\n0.959253 0.614736 0.367247 C\n0.977929 0.344418 0.189565 C\n0.977633 0.344427 0.689566 C\n0.030650 0.349827 0.579405 C\n0.031174 0.349879 0.079422 C\n0.012535 0.620218 0.257109 C\n0.467677 0.099931 0.394396 F\n0.468250 0.099970 0.894397 F\n0.522745 0.864690 0.052276 F\n0.522169 0.864653 0.552275 F\n",
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"formula_full": "Sn2 H16 C8 F4",
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{
"id": "jvasp-107107",
"created_at": "2022-09-04T14:36:59.216320Z",
"updated_at": "2022-09-04T14:36:59.216339Z",
"structure_string": "K2 Li1 Sb1 Cl6\n1.0\n6.291674 -0.000000 3.632500\n2.097225 5.931847 3.632500\n-0.000000 -0.000000 7.264999\nK Li Sb Cl\n2 1 1 6\ndirect\n0.749999 0.750000 0.750001 K\n0.250000 0.250000 0.250000 K\n0.499999 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Sb\n0.743191 0.256809 0.256809 Cl\n0.256808 0.256809 0.743192 Cl\n0.256808 0.743192 0.743192 Cl\n0.256808 0.743192 0.256809 Cl\n0.743191 0.256809 0.743192 Cl\n0.743190 0.743192 0.256809 Cl\n",
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"formula_full": "K2 Li1 Sb1 Cl6",
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{
"id": "jvasp-103932",
"created_at": "2022-09-04T14:36:42.174480Z",
"updated_at": "2022-09-04T14:36:42.174501Z",
"structure_string": "Zn1 H18 C11 O4\n1.0\n4.117495 0.000010 0.270033\n1.990623 4.062914 0.195969\n0.169367 -0.353923 16.404992\nZn H C O\n1 18 11 4\ndirect\n0.083245 0.016706 0.154078 Zn\n0.770312 0.295581 0.499355 H\n0.364230 0.787341 0.419780 H\n0.925948 0.594341 0.893182 H\n0.239418 0.784658 0.732012 H\n0.937907 0.605267 0.732766 H\n0.282265 0.790114 0.574933 H\n0.982638 0.609679 0.573031 H\n0.463338 0.125056 0.494650 H\n0.240616 0.759625 0.890376 H\n0.693940 0.229507 0.953805 H\n0.368119 0.080802 0.961522 H\n0.685172 0.283763 0.803820 H\n0.376572 0.112451 0.806484 H\n0.713131 0.299715 0.651656 H\n0.410153 0.122866 0.651271 H\n0.865040 0.259789 0.350296 H\n0.531373 0.135555 0.333189 H\n0.059945 0.615589 0.412517 H\n0.281793 0.457917 0.045546 C\n0.398544 0.310046 0.960403 C\n0.218326 0.526618 0.888428 C\n0.392979 0.349183 0.807212 C\n0.228129 0.545766 0.731203 C\n0.348057 0.551235 0.417451 C\n0.271955 0.550763 0.574074 C\n0.479936 0.361483 0.496395 C\n0.574742 0.355785 0.342175 C\n0.499392 0.544694 0.262781 C\n0.422528 0.361402 0.651966 C\n0.132079 0.772012 0.052742 O\n0.724589 0.455762 0.200874 O\n0.198306 0.804700 0.261056 O\n0.357673 0.260363 0.105555 O\n",
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{
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"structure_string": "Al1 In1 Cu2 Se4\n1.0\n5.250501 0.013528 -4.668923\n-1.049472 5.144565 -4.668923\n-0.011018 -0.013528 7.026128\nAl In Cu Se\n1 1 2 4\ndirect\n0.750000 0.250000 0.500001 Al\n0.500000 0.500001 0.000001 In\n0.250000 0.750001 0.500001 Cu\n0.000000 0.000000 0.000000 Cu\n0.100633 0.103553 0.468681 Se\n0.634872 0.631953 0.531320 Se\n0.368048 0.899367 0.002921 Se\n0.896447 0.365129 0.997081 Se\n",
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"created_at": "2022-09-04T14:36:53.053473Z",
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"structure_string": "Sr1 Ca3 Br2 N2\n1.0\n3.753548 0.000000 0.000000\n-0.000000 6.214011 1.921543\n-0.000000 0.011609 7.333546\nSr Ca Br N\n1 3 2 2\ndirect\n0.500000 0.270969 0.688360 Sr\n0.000000 0.775716 0.666245 Ca\n0.500000 0.725781 0.321076 Ca\n0.000000 0.226593 0.321273 Ca\n0.000000 0.990341 0.012396 Br\n0.500000 0.506135 0.003921 Br\n0.000000 0.508249 0.492159 N\n0.500000 0.996217 0.494570 N\n",
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{
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"structure_string": "Ba2 Tb1 Nb1 O6\n1.0\n5.235551 -0.000000 3.022747\n1.745184 4.936125 3.022747\n-0.000000 -0.000000 6.045494\nTb Ba Nb O\n1 2 1 6\ndirect\n0.499999 0.500000 0.500000 Tb\n0.749999 0.750001 0.750000 Ba\n0.250000 0.250000 0.250000 Ba\n0.000000 0.000000 0.000000 Nb\n0.236585 0.763415 0.763414 O\n0.763414 0.236586 0.236586 O\n0.763413 0.763415 0.236587 O\n0.236586 0.236586 0.763414 O\n0.763414 0.236586 0.763414 O\n0.236585 0.763415 0.236586 O\n",
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}