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{
"id": "jvasp-47085",
"created_at": "2022-09-04T14:38:04.196589Z",
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"structure_string": "Li1 Fe1 Si2 O6\n1.0\n0.000000 5.350458 0.000254\n5.590930 0.000000 0.000000\n0.000000 -2.674869 -4.674097\nLi Fe Si O\n1 1 2 6\ndirect\n0.000000 0.666679 0.000000 Li\n0.500000 0.666662 0.000000 Fe\n0.000000 0.331898 0.500000 Si\n0.500001 0.001442 0.500001 Si\n0.633594 0.834516 0.787363 O\n0.153763 0.498823 0.787363 O\n0.241941 0.166671 0.483880 O\n0.758060 0.166671 0.516121 O\n0.846238 0.498823 0.212638 O\n0.366407 0.834516 0.212638 O\n",
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{
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"structure_string": "Ca2 Si4\n1.0\n4.110363 0.000000 -1.242332\n-0.375487 4.093178 -1.242332\n0.005318 0.005828 7.438509\nCa Si\n2 4\ndirect\n0.624999 0.875001 0.750001 Ca\n0.375000 0.125000 0.250000 Ca\n0.210126 0.460127 0.920254 Si\n0.960125 0.710127 0.420254 Si\n0.039874 0.289874 0.579747 Si\n0.789873 0.539874 0.079747 Si\n",
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{
"id": "jvasp-20309",
"created_at": "2022-09-04T14:38:17.136752Z",
"updated_at": "2022-09-04T14:38:17.136772Z",
"structure_string": "K1 F1\n1.0\n3.261967 0.000000 1.883297\n1.087322 3.075412 1.883297\n0.000000 0.000000 3.766595\nK F\n1 1\ndirect\n0.000000 0.000000 0.000000 K\n0.500000 0.500000 0.500000 F\n",
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{
"id": "jvasp-38942",
"created_at": "2022-09-04T14:37:27.914362Z",
"updated_at": "2022-09-04T14:37:27.914385Z",
"structure_string": "Mg3 Cr1\n1.0\n-2.209607 2.209607 4.159850\n2.209607 -2.209607 4.159850\n2.209607 2.209607 -4.159850\nMg Cr\n3 1\ndirect\n0.500000 0.500000 0.000000 Mg\n0.750002 0.250000 0.500002 Mg\n0.250000 0.750002 0.500002 Mg\n0.000000 0.000000 0.000000 Cr\n",
"nsites": 4,
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"formula_full": "Mg3 Cr1",
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{
"id": "jvasp-106393",
"created_at": "2022-09-04T14:38:38.477900Z",
"updated_at": "2022-09-04T14:38:38.477922Z",
"structure_string": "Li1 Fe1 Si2 O6\n1.0\n5.385924 -0.015301 0.000000\n-2.715275 4.651418 0.000000\n0.000000 0.000000 5.589606\nLi Fe Si O\n1 1 2 6\ndirect\n0.000000 0.000000 0.000000 Li\n0.499999 0.500000 0.000000 Fe\n0.500000 0.000000 0.665260 Si\n-0.000000 0.500000 0.334741 Si\n0.153743 0.366405 0.167812 O\n0.633594 0.846257 0.832189 O\n0.241938 0.758062 0.500000 O\n0.758061 0.241939 0.500000 O\n0.366404 0.153743 0.832189 O\n0.846256 0.633596 0.167812 O\n",
"nsites": 10,
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"volume": 139.79960897244214,
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"formula_full": "Li1 Fe1 Si2 O6",
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{
"id": "jvasp-4140",
"created_at": "2022-09-04T14:36:52.720591Z",
"updated_at": "2022-09-04T14:36:52.720612Z",
"structure_string": "Ga2 Cl6\n1.0\n5.928761 -0.000000 3.375131\n2.036331 5.626611 3.317779\n0.005523 0.043201 6.885098\nGa Cl\n2 6\ndirect\n0.339349 0.084780 0.236520 Ga\n0.660650 0.915219 0.763480 Ga\n0.741109 0.000000 -0.000000 Cl\n0.258891 0.000000 -0.000000 Cl\n0.689347 0.193083 0.428223 Cl\n0.310653 0.806916 0.571778 Cl\n0.828232 0.547985 0.795550 Cl\n0.171767 0.452015 0.204451 Cl\n",
"nsites": 8,
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"elements": [
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"spacegroup": 12
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{
"id": "jvasp-120326",
"created_at": "2022-09-04T14:38:47.839679Z",
"updated_at": "2022-09-04T14:38:47.839719Z",
"structure_string": "Mg2 C1\n1.0\n3.664834 -0.481831 0.808175\n2.526102 -5.358936 2.843093\n-0.991923 1.872663 -3.150867\nMg C\n2 1\ndirect\n0.809339 0.693613 -0.027329 Mg\n0.309677 0.192567 -0.028468 Mg\n0.059537 0.943087 0.972101 C\n",
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{
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"created_at": "2022-09-04T14:37:52.832490Z",
"updated_at": "2022-09-04T14:37:52.832525Z",
"structure_string": "Cu2 Si2 H16 O8 F12\n1.0\n6.566126 0.069512 0.000000\n-2.169442 5.883782 0.000000\n0.000000 0.000000 9.311457\nCu Si H O F\n2 2 16 8 12\ndirect\n0.000000 0.500000 0.500000 Cu\n0.000000 0.000000 0.000000 Cu\n0.500000 0.500000 0.000000 Si\n0.500000 -0.000000 0.500000 Si\n0.245001 0.295121 0.599394 H\n0.245001 0.795121 0.900607 H\n0.755000 0.704878 0.400606 H\n0.319739 0.558546 0.654307 H\n0.680261 0.941453 0.154306 H\n0.680261 0.441453 0.345694 H\n0.319739 0.058546 0.845694 H\n0.755000 0.204878 0.099394 H\n0.964077 0.213252 0.288645 H\n0.964077 0.713252 0.211355 H\n0.035924 0.786747 0.711356 H\n0.201664 0.894149 0.213662 H\n0.798336 0.605850 0.713662 H\n0.798336 0.105850 0.786339 H\n0.201664 0.394149 0.286339 H\n0.035923 0.286747 0.788645 H\n0.192536 0.418670 0.636097 O\n0.807464 0.081329 0.136097 O\n0.192536 0.918670 0.863903 O\n0.807464 0.581329 0.363903 O\n0.919821 0.684117 0.649726 O\n0.919821 0.184117 0.850274 O\n0.080180 0.315882 0.350274 O\n0.080180 0.815882 0.149726 O\n0.686415 0.213889 0.593165 F\n0.707092 0.930111 0.424075 F\n0.292908 0.569888 0.924075 F\n0.292908 0.069888 0.575925 F\n0.707092 0.430111 0.075925 F\n0.509912 0.181114 0.358706 F\n0.490088 0.318885 0.858706 F\n0.490088 0.818885 0.641295 F\n0.509912 0.681114 0.141294 F\n0.313586 0.786110 0.406835 F\n0.686415 0.713889 0.906835 F\n0.313586 0.286110 0.093165 F\n",
"nsites": 40,
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"elements": [
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],
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"density": 2.553601344190086,
"density_atomic": 0.11076043239267647,
"volume": 361.1397963686969,
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"formula_full": "Cu2 Si2 H16 O8 F12",
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{
"id": "jvasp-32387",
"created_at": "2022-09-04T14:38:01.381744Z",
"updated_at": "2022-09-04T14:38:01.381773Z",
"structure_string": "Co1 H12 Br2 O6\n1.0\n6.476001 -0.013973 -0.677738\n-3.022173 4.958711 -2.945467\n0.099597 -0.153751 6.717040\nCo H Br O\n1 12 2 6\ndirect\n0.000000 0.000000 0.000000 Co\n0.727033 0.439958 0.166990 H\n0.272968 0.560042 0.833010 H\n0.689994 0.016529 0.234905 H\n0.781624 0.455091 0.765095 H\n0.310007 0.983471 0.765094 H\n0.218377 0.544910 0.234905 H\n0.802803 0.859190 0.278981 H\n0.580209 0.523821 0.721018 H\n0.187849 0.356916 0.544764 H\n0.197198 0.140810 0.721018 H\n0.419792 0.476179 0.278982 H\n0.812152 0.643084 0.455236 H\n0.713949 0.105666 0.819614 Br\n0.286052 0.894334 0.180386 Br\n0.712192 0.586646 0.298836 O\n0.287809 0.413355 0.701164 O\n0.839092 0.009173 0.253515 O\n0.755658 0.585577 0.746485 O\n0.160909 -0.009172 0.746485 O\n0.244343 0.414423 0.253515 O\n",
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"elements": [
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"density": 2.553860027622904,
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"volume": 212.50920227286267,
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"formula_full": "Co1 H12 Br2 O6",
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{
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"created_at": "2022-09-04T14:37:53.320092Z",
"updated_at": "2022-09-04T14:37:53.320124Z",
"structure_string": "Li1 Ca2 Ga1\n1.0\n0.000000 3.708005 3.708005\n3.708005 -0.000000 3.708005\n3.708005 3.708005 0.000000\nLi Ca Ga\n1 2 1\ndirect\n0.750001 0.750001 0.750001 Li\n0.500000 0.500000 0.500000 Ca\n0.000000 0.000000 0.000000 Ca\n0.250001 0.250001 0.250001 Ga\n",
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{
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"structure_string": "Li7 V1 O5 F1\n1.0\n4.947642 0.061414 0.787391\n-2.413202 4.350716 -0.925570\n0.770991 -3.491585 6.509564\nLi V O F\n7 1 5 1\ndirect\n0.212687 0.384888 0.452521 Li\n0.416688 0.578322 0.207364 Li\n0.265772 0.694868 -0.070968 Li\n0.928634 0.576430 0.200418 Li\n0.436783 0.056685 0.706522 Li\n0.956104 0.026441 0.640183 Li\n0.731330 0.323249 0.429282 Li\n0.845074 0.829988 -0.099221 V\n0.166400 0.746903 0.442280 O\n0.144353 0.267347 0.941475 O\n0.564399 0.726318 0.720825 O\n0.829705 0.878706 0.164491 O\n0.890594 0.406204 0.700036 O\n0.507076 0.253153 0.212290 F\n",
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{
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"updated_at": "2022-09-04T14:36:58.039725Z",
"structure_string": "Rb3 Yb1\n1.0\n6.318682 -0.098458 -3.722132\n-2.111504 5.956256 -3.722132\n0.070714 0.098458 7.333145\nYb Rb\n1 3\ndirect\n0.000000 0.000000 0.000000 Yb\n0.750000 0.250000 0.500000 Rb\n0.250000 0.750001 0.500000 Rb\n0.500000 0.500000 0.000000 Rb\n",
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}