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{
"id": "jvasp-22717",
"created_at": "2022-09-04T14:36:32.023791Z",
"updated_at": "2022-09-04T14:36:32.023819Z",
"structure_string": "Li1 Fe1 F4\n1.0\n4.564446 0.025711 0.209959\n-4.580711 2.899736 -0.220330\n0.048745 0.016450 4.570287\nLi Fe F\n1 1 4\ndirect\n0.505671 0.499053 0.004115 Li\n0.505716 0.999031 0.504177 Fe\n0.212969 0.999032 0.797210 F\n0.188709 0.499043 0.686867 F\n0.798491 0.999043 0.211165 F\n0.822725 0.499020 0.321501 F\n",
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{
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"structure_string": "Te2 W1\n1.0\n3.566314 0.000020 0.000004\n-1.783139 3.089209 0.000006\n0.000018 0.000046 17.516004\nTe W\n2 1\ndirect\n0.666620 0.333233 0.111529 Te\n0.666614 0.333227 0.318930 Te\n0.333366 0.666740 0.215261 W\n",
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{
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"structure_string": "Na4 Te4 F20\n1.0\n5.892927 0.000000 0.000000\n0.000000 7.078013 0.000000\n0.000000 0.000000 10.351515\nNa Te F\n4 4 20\ndirect\n0.250000 0.318753 0.997247 Na\n0.750000 0.681246 0.002754 Na\n0.750000 0.818753 0.502754 Na\n0.250000 0.181246 0.497247 Na\n0.250000 0.648399 0.265183 Te\n0.750000 0.351601 0.734817 Te\n0.750000 0.148399 0.234817 Te\n0.250000 0.851600 0.765183 Te\n0.513959 0.140546 0.098970 F\n0.021221 0.547246 0.134689 F\n0.521221 0.452754 0.865311 F\n0.478780 0.547246 0.134689 F\n0.478780 0.952754 0.634689 F\n0.978780 0.452754 0.865311 F\n0.013958 0.859454 0.901030 F\n0.978780 0.047246 0.365311 F\n0.486042 0.640546 0.401030 F\n0.513959 0.359454 0.598970 F\n0.486042 0.859454 0.901030 F\n0.986042 0.140546 0.098970 F\n0.021221 0.952754 0.634689 F\n0.013958 0.640546 0.401030 F\n0.250000 0.118055 0.805267 F\n0.750000 0.881945 0.194733 F\n0.750000 0.618055 0.694734 F\n0.250000 0.381945 0.305267 F\n0.986042 0.359454 0.598970 F\n0.521221 0.047246 0.365311 F\n",
"nsites": 28,
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],
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"volume": 431.76390498450763,
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"formula_full": "Na4 Te4 F20",
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{
"id": "jvasp-12469",
"created_at": "2022-09-04T14:36:42.070286Z",
"updated_at": "2022-09-04T14:36:42.070315Z",
"structure_string": "K4 Te2 Br12\n1.0\n0.000000 7.390115 -0.028162\n7.725623 0.000000 0.000000\n0.000000 -7.306031 -10.522018\nK Te Br\n4 2 12\ndirect\n0.274765 0.074824 0.752038 K\n0.725235 0.574824 0.747962 K\n0.725235 0.925176 0.247962 K\n0.274765 0.425176 0.252037 K\n0.000000 0.500000 0.500000 Te\n0.000000 0.000000 0.000000 Te\n0.767541 0.202520 0.463773 Br\n0.232458 0.702520 0.036227 Br\n0.232458 0.797479 0.536227 Br\n0.767542 0.297479 0.963773 Br\n0.654849 0.698689 0.456874 Br\n0.654849 0.801310 0.956874 Br\n0.827675 0.993559 0.746131 Br\n0.345150 0.301310 0.543126 Br\n0.172325 0.493559 0.753869 Br\n0.827675 0.506441 0.246131 Br\n0.345150 0.198689 0.043126 Br\n0.172325 0.006441 0.253868 Br\n",
"nsites": 18,
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"elements": [
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"Te",
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],
"chemical_system": "Br-K-Te",
"density": 3.7781406107596385,
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"volume": 602.3256902078703,
"volume_molar": 20.151611609977493,
"formula_full": "K4 Te2 Br12",
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"spacegroup": 14
},
{
"id": "jvasp-9507",
"created_at": "2022-09-04T14:37:09.201854Z",
"updated_at": "2022-09-04T14:37:09.201875Z",
"structure_string": "Mg2 Cr2 Si2 O10\n1.0\n5.079025 -0.263574 0.108584\n-1.522002 5.188497 -0.050330\n-1.461460 -2.239676 6.222057\nMg Cr Si O\n2 2 2 10\ndirect\n0.361443 0.214949 0.786301 Mg\n0.647027 0.774962 0.242985 Mg\n0.004292 0.494912 0.514526 Cr\n0.004237 0.494900 0.014552 Cr\n0.698160 0.818961 0.756996 Si\n0.310371 0.170855 0.272098 Si\n0.697178 0.631888 0.917544 O\n-0.009585 0.854613 0.674254 O\n0.311272 0.357901 0.111530 O\n0.018126 0.135274 0.354844 O\n0.595615 0.290922 0.484534 O\n0.308079 0.868117 0.135190 O\n0.412957 0.698867 0.544501 O\n0.700391 0.121680 0.893904 O\n0.903966 0.554641 0.266705 O\n0.104455 0.435307 0.762407 O\n",
"nsites": 16,
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"elements": [
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],
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"formula_full": "Mg2 Cr2 Si2 O10",
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"spacegroup": 2
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{
"id": "jvasp-66797",
"created_at": "2022-09-04T14:35:56.599053Z",
"updated_at": "2022-09-04T14:35:56.599069Z",
"structure_string": "Mg1 Be1 Zn1\n1.0\n-1.468034 1.468034 5.033119\n1.468034 -1.468034 5.033119\n1.468034 1.468034 -5.033119\nMg Be Zn\n1 1 1\ndirect\n0.341106 0.341106 0.000000 Mg\n0.018526 0.018526 0.000000 Be\n0.640369 0.640369 0.000000 Zn\n",
"nsites": 3,
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{
"id": "jvasp-57095",
"created_at": "2022-09-04T14:37:09.949287Z",
"updated_at": "2022-09-04T14:37:09.949319Z",
"structure_string": "K1 Rb2 Fe1 F6\n1.0\n5.352524 -0.000000 3.090281\n1.784175 5.046408 3.090281\n-0.000000 -0.000000 6.180561\nK Rb Fe F\n1 2 1 6\ndirect\n0.499999 0.500000 0.500000 K\n0.749999 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 Fe\n0.214976 0.785023 0.785023 F\n0.214976 0.785023 0.214977 F\n0.785022 0.214977 0.785023 F\n0.214977 0.214977 0.785023 F\n0.785022 0.214977 0.214977 F\n0.785021 0.785023 0.214977 F\n",
"nsites": 10,
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"elements": [
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"density_atomic": 0.059900592675969117,
"volume": 166.9432563730174,
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"formula_full": "K1 Rb2 Fe1 F6",
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"formula_anonymous": "ABC2D6",
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{
"id": "jvasp-102840",
"created_at": "2022-09-04T14:36:49.808101Z",
"updated_at": "2022-09-04T14:36:49.808113Z",
"structure_string": "Mn2 F8\n1.0\n4.543171 0.000000 0.000000\n-0.000000 4.721275 2.481773\n-0.000000 0.159446 5.449045\nMn F\n2 8\ndirect\n0.500000 0.500000 -0.000000 Mn\n0.000000 0.000000 0.000000 Mn\n0.749833 0.174517 0.150220 F\n0.750167 0.674516 0.150220 F\n0.298590 0.342194 0.314801 F\n0.201410 0.842193 0.314801 F\n0.798590 0.157807 0.685197 F\n0.701410 0.657806 0.685197 F\n0.249833 0.325484 0.849778 F\n0.250167 0.825483 0.849778 F\n",
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"volume": 115.08184319045249,
"volume_molar": 6.930390586131524,
"formula_full": "Mn2 F8",
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{
"id": "jvasp-110383",
"created_at": "2022-09-04T14:38:39.588293Z",
"updated_at": "2022-09-04T14:38:39.588313Z",
"structure_string": "Rb2 Li1 Ta1 Cl6\n1.0\n6.133186 -0.000000 3.540996\n2.044396 5.782423 3.540996\n0.000000 0.000000 7.081994\nRb Li Ta Cl\n2 1 1 6\ndirect\n0.750001 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500001 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Ta\n0.752612 0.247388 0.247388 Cl\n0.247389 0.247388 0.752611 Cl\n0.247389 0.752611 0.752612 Cl\n0.247389 0.752611 0.247388 Cl\n0.752612 0.247388 0.752612 Cl\n0.752613 0.752611 0.247389 Cl\n",
"nsites": 10,
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{
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"created_at": "2022-09-04T14:38:12.054244Z",
"updated_at": "2022-09-04T14:38:12.054262Z",
"structure_string": "Nb2 O4 F2\n1.0\n-3.993076 0.000000 0.000000\n0.000000 4.066092 -3.894649\n0.000000 -4.066092 -3.894649\nNb O F\n2 4 2\ndirect\n0.000000 0.476992 0.523008 Nb\n0.000000 0.002137 0.997863 Nb\n0.500000 0.994474 0.005526 O\n0.000000 0.251328 0.748672 O\n0.000000 0.751392 0.739351 O\n0.000000 0.260649 0.248609 O\n0.500000 0.515502 0.484498 F\n0.000000 0.747526 0.252475 F\n",
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{
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"created_at": "2022-09-04T14:37:08.975200Z",
"updated_at": "2022-09-04T14:37:08.975210Z",
"structure_string": "Ca2 Fe4 S8\n1.0\n6.882369 0.019978 0.012223\n3.423647 6.135918 0.017815\n3.425714 1.857738 5.846611\nCa Fe S\n2 4 8\ndirect\n0.999992 0.000015 0.000000 Ca\n0.000006 0.500004 0.499981 Ca\n0.499985 -0.000006 0.499999 Fe\n0.500006 0.000004 0.999980 Fe\n0.000026 0.999992 0.499998 Fe\n0.499995 0.500009 0.499999 Fe\n0.270483 0.760133 0.698910 S\n0.698947 0.761967 0.261951 S\n0.270492 0.198876 0.260143 S\n0.722910 0.238014 0.737998 S\n0.729526 0.801133 0.739819 S\n0.301048 0.238042 0.738028 S\n0.277109 0.761990 0.261978 S\n0.729512 0.239840 0.301134 S\n",
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{
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"created_at": "2022-09-04T14:37:18.078880Z",
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"structure_string": "Na1 Sr4 B3 N6\n1.0\n6.165497 -0.000000 -2.179832\n-3.082748 5.339476 -2.179832\n-0.000000 -0.000000 6.539496\nNa Sr B N\n1 4 3 6\ndirect\n0.000000 0.000000 0.000000 Na\n0.000000 0.500000 0.000000 Sr\n0.500000 0.000000 0.000000 Sr\n0.500000 0.500000 0.500001 Sr\n0.000000 0.000000 0.500000 Sr\n0.500000 0.500000 0.000001 B\n0.500000 0.000000 0.500001 B\n0.000000 0.500000 0.500001 B\n0.677912 0.000000 0.677912 N\n0.322089 0.000000 0.322089 N\n0.677912 0.677912 0.000001 N\n0.322089 0.322089 0.000000 N\n0.000000 0.677912 0.677912 N\n0.000000 0.322089 0.322089 N\n",
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]
}