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{
"id": "jvasp-87038",
"created_at": "2022-09-04T14:36:17.924268Z",
"updated_at": "2022-09-04T14:36:17.924292Z",
"structure_string": "Ba2 Zr2 F12\n1.0\n5.430218 0.000000 0.000000\n-0.000000 6.450863 -2.684855\n0.000000 -0.090230 6.986698\nBa Zr F\n2 2 12\ndirect\n0.432840 0.750000 0.250000 Ba\n0.567160 0.250000 0.750000 Ba\n0.000000 0.750000 0.750001 Zr\n0.000000 0.250000 0.250000 Zr\n0.752896 0.435315 0.180011 F\n0.752896 0.064684 0.319989 F\n0.247104 0.180011 0.435316 F\n0.247104 0.319989 0.064685 F\n0.834170 0.437481 0.562519 F\n0.834170 0.062519 0.937481 F\n0.165831 0.562519 0.437482 F\n0.165831 0.937481 0.062519 F\n0.752896 0.680010 0.935316 F\n0.752896 0.819989 0.564685 F\n0.247104 0.935315 0.680011 F\n0.247104 0.564684 0.819990 F\n",
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{
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"structure_string": "Ba1 Zn1 F1\n1.0\n4.089499 0.000000 0.000000\n0.000000 4.089499 0.000000\n0.000000 0.000000 7.859337\nBa Zn F\n1 1 1\ndirect\n0.000000 0.000000 0.301851 Ba\n0.000000 0.000000 0.737459 Zn\n0.000000 0.000000 -0.001920 F\n",
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{
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"created_at": "2022-09-04T14:38:26.037449Z",
"updated_at": "2022-09-04T14:38:26.037480Z",
"structure_string": "Ba1 Zn1 F1\n1.0\n-0.000000 3.543776 3.543776\n3.543776 0.000000 3.543776\n3.543776 3.543776 0.000000\nBa Zn F\n1 1 1\ndirect\n0.250000 0.250000 0.250000 Ba\n0.500001 0.500001 0.500001 Zn\n0.000000 0.000000 0.000000 F\n",
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{
"id": "jvasp-115580",
"created_at": "2022-09-04T14:38:28.956779Z",
"updated_at": "2022-09-04T14:38:28.956812Z",
"structure_string": "Ba1 Zn1 F1\n1.0\n5.140105 0.000000 -0.000000\n-2.570053 4.451462 0.000000\n-0.000000 0.000000 3.839217\nBa Zn F\n1 1 1\ndirect\n0.000000 0.000000 0.000000 Ba\n0.666667 0.333333 0.000000 Zn\n0.333333 0.666666 0.000000 F\n",
"nsites": 3,
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"elements": [
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"density": 4.191455481256326,
"density_atomic": 0.034151039994485724,
"volume": 87.84505539170702,
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"formula_full": "Ba1 Zn1 F1",
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"spacegroup": 187
},
{
"id": "jvasp-8137",
"created_at": "2022-09-04T14:36:33.706669Z",
"updated_at": "2022-09-04T14:36:33.706684Z",
"structure_string": "Ba2 Zn1 F6\n1.0\n4.048187 0.000000 -0.989835\n-0.242028 4.040945 -0.989835\n-0.063961 -0.067906 8.511388\nBa Zn F\n2 1 6\ndirect\n0.849871 0.849869 0.699743 Ba\n0.150129 0.150128 0.300258 Ba\n0.500000 0.499999 0.000001 Zn\n0.622424 0.622423 0.244849 F\n0.377576 0.377575 0.755152 F\n-0.000000 0.499999 0.000000 F\n0.750001 0.249999 0.500001 F\n0.250000 0.749999 0.500001 F\n0.500000 0.000000 0.000000 F\n",
"nsites": 9,
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"density": 5.436419416667815,
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"volume": 138.689343686997,
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"formula_full": "Ba2 Zn1 F6",
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"formula_anonymous": "AB2C6",
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{
"id": "jvasp-115579",
"created_at": "2022-09-04T14:38:48.585119Z",
"updated_at": "2022-09-04T14:38:48.585146Z",
"structure_string": "Ba1 Zn1 F1\n1.0\n4.277223 1.528110 0.000000\n1.939822 6.915116 0.000000\n0.000000 0.000000 4.027519\nBa Zn F\n1 1 1\ndirect\n0.005944 -0.118300 0.000000 Ba\n-0.081374 0.436161 0.000000 Zn\n0.347457 0.056177 0.000000 F\n",
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{
"id": "jvasp-115581",
"created_at": "2022-09-04T14:38:52.287375Z",
"updated_at": "2022-09-04T14:38:52.287396Z",
"structure_string": "Ba1 Zn1 F2\n1.0\n3.875092 0.000000 0.000000\n0.000000 3.875092 0.000000\n0.000000 -0.000000 5.293388\nBa Zn F\n1 1 2\ndirect\n0.500000 0.500000 0.556535 Ba\n0.000000 0.000000 0.979048 Zn\n0.000000 0.000000 0.395440 F\n0.500000 0.500000 0.078977 F\n",
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{
"id": "jvasp-115583",
"created_at": "2022-09-04T14:38:52.316676Z",
"updated_at": "2022-09-04T14:38:52.316705Z",
"structure_string": "Ba1 Zn1 F2\n1.0\n4.583043 0.000000 -0.000000\n-0.000000 4.583043 0.000000\n-0.000000 -0.000000 3.597253\nBa Zn F\n1 1 2\ndirect\n0.000000 0.000000 0.500000 Ba\n0.500000 0.500000 0.500000 Zn\n0.500000 0.000000 0.000000 F\n0.000000 0.500000 0.000000 F\n",
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"spacegroup": 123
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{
"id": "jvasp-9444",
"created_at": "2022-09-04T14:38:14.257918Z",
"updated_at": "2022-09-04T14:38:14.257939Z",
"structure_string": "Ba2 Zn2 F8\n1.0\n4.108461 0.000000 -1.185916\n0.000000 5.866479 -0.000000\n-0.037755 -0.000000 7.578793\nBa Zn F\n2 2 8\ndirect\n0.854838 0.962917 0.709679 Ba\n0.145160 0.462917 0.290320 Ba\n0.410974 0.498666 0.821949 Zn\n0.589025 0.998666 0.178050 Zn\n0.923259 0.509083 0.846519 F\n0.076740 0.009082 0.153480 F\n0.471318 0.825479 0.942637 F\n0.528680 0.325479 0.057362 F\n0.699771 0.204557 0.399544 F\n0.300227 0.704557 0.600455 F\n0.670710 0.727779 0.341419 F\n0.329289 0.227779 0.658579 F\n",
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"formula_full": "Ba2 Zn2 F8",
"formula_reduced": "BaZnF4",
"formula_anonymous": "ABC4",
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{
"id": "jvasp-45994",
"created_at": "2022-09-04T14:38:07.268846Z",
"updated_at": "2022-09-04T14:38:07.268876Z",
"structure_string": "Ba1 Y2 F8\n1.0\n3.508023 5.281866 -0.005785\n-3.508023 5.281866 0.005785\n-0.727178 0.000000 4.225435\nBa Y F\n1 2 8\ndirect\n0.003071 0.996930 0.999980 Ba\n0.327157 0.320996 0.499997 Y\n0.679005 0.672843 0.499997 Y\n0.051029 0.669648 0.564137 F\n0.330353 0.948972 0.564137 F\n0.394585 0.605415 0.220625 F\n0.744070 0.737843 -0.000001 F\n0.262158 0.255931 -0.000001 F\n0.611533 0.388468 0.779346 F\n0.675843 0.044862 0.435888 F\n0.955138 0.324158 0.435888 F\n",
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{
"id": "jvasp-52542",
"created_at": "2022-09-04T14:38:12.163969Z",
"updated_at": "2022-09-04T14:38:12.163983Z",
"structure_string": "Ba2 Y2 F10\n1.0\n2.229117 8.114264 0.010279\n-2.229117 8.114264 -0.010279\n-0.287840 0.000000 5.890564\nBa Y F\n2 2 10\ndirect\n0.672440 0.672440 0.750000 Ba\n0.327559 0.327559 0.250000 Ba\n0.925903 0.925904 0.750000 Y\n0.074096 0.074096 0.250000 Y\n0.261891 0.806000 0.592800 F\n0.193999 0.738109 0.092800 F\n0.195494 0.172048 0.010347 F\n0.381010 0.381010 0.750000 F\n0.172048 0.195494 0.489653 F\n0.827952 0.804506 0.510347 F\n0.618990 0.618990 0.250000 F\n0.804506 0.827952 0.989652 F\n0.806000 0.261891 0.907199 F\n0.738109 0.193999 0.407200 F\n",
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{
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"created_at": "2022-09-04T14:35:56.138565Z",
"updated_at": "2022-09-04T14:35:56.138587Z",
"structure_string": "Ba4 Y2 F14\n1.0\n6.873505 3.386312 -0.038424\n-6.873505 3.386312 0.038424\n-4.723861 0.000000 6.648100\nBa Y F\n4 2 14\ndirect\n0.315357 0.671537 0.744208 Ba\n0.328462 0.684642 0.244208 Ba\n0.671537 0.315357 0.755792 Ba\n0.684642 0.328462 0.255792 Ba\n0.986179 0.986179 0.750000 Y\n0.013820 0.013820 0.250000 Y\n0.943104 0.779317 0.074252 F\n0.884322 0.632611 0.455172 F\n0.365014 0.365014 0.250000 F\n0.220682 0.056895 0.574252 F\n0.632611 0.884322 0.044828 F\n0.367389 0.115678 0.955172 F\n0.115678 0.367388 0.544828 F\n0.634986 0.634986 0.750000 F\n0.696983 0.069587 0.637928 F\n0.056895 0.220682 0.925748 F\n0.303017 0.930413 0.362072 F\n0.069587 0.696983 0.862072 F\n0.779317 0.943104 0.425748 F\n0.930413 0.303017 0.137928 F\n",
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}