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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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{
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"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",
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{
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"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",
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{
"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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"density_atomic": 0.09872134135496798,
"volume": 162.07235214186875,
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"formula_full": "Mg2 Cr2 Si2 O10",
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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",
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"volume": 602.3256902078703,
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"formula_full": "K4 Te2 Br12",
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{
"id": "jvasp-25522",
"created_at": "2022-09-04T14:38:12.173855Z",
"updated_at": "2022-09-04T14:38:12.173885Z",
"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",
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{
"id": "jvasp-28400",
"created_at": "2022-09-04T14:36:10.603713Z",
"updated_at": "2022-09-04T14:36:10.603722Z",
"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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"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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{
"id": "jvasp-89132",
"created_at": "2022-09-04T14:35:42.482511Z",
"updated_at": "2022-09-04T14:35:42.482534Z",
"structure_string": "Na12 Nb4 O16\n1.0\n5.623291 0.002622 -1.243043\n-2.188177 8.210025 -1.325734\n0.009634 -0.003257 8.599423\nNa Nb O\n12 4 16\ndirect\n0.499999 0.499999 0.500000 Na\n-0.000001 0.376030 0.623969 Na\n-0.000000 0.500000 0.000000 Na\n0.999999 0.623969 0.376031 Na\n0.479365 0.626617 0.880965 Na\n0.520633 0.119034 0.373382 Na\n0.520633 0.373382 0.119035 Na\n0.479365 0.880965 0.626618 Na\n0.500000 -0.000000 0.000000 Na\n0.499999 0.740454 0.259546 Na\n0.499999 0.259545 0.740454 Na\n-0.000000 -0.000000 0.500000 Na\n-0.000001 0.866003 0.133997 Nb\n0.971072 0.738371 0.738371 Nb\n0.028926 0.261628 0.261629 Nb\n0.999999 0.133996 0.866003 Nb\n0.233013 0.246352 0.464963 O\n0.800330 0.887044 0.887045 O\n0.227589 0.875204 0.335786 O\n0.227589 0.335786 0.875205 O\n0.772409 0.124795 0.664214 O\n0.789902 0.347286 0.347287 O\n0.210096 0.652713 0.652713 O\n0.193838 0.767156 0.991729 O\n0.806160 0.008270 0.232843 O\n0.806160 0.232843 0.008271 O\n0.193838 0.991728 0.767157 O\n0.233013 0.464963 0.246352 O\n0.766985 0.753647 0.535037 O\n0.766985 0.535036 0.753648 O\n0.199668 0.112955 0.112955 O\n0.772409 0.664213 0.124795 O\n",
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{
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"structure_string": "Na4 Te4 F20\n1.0\n5.892940 -0.000000 0.000000\n0.000000 7.079529 0.000000\n0.000000 0.000000 10.349929\nNa Te F\n4 4 20\ndirect\n0.250000 0.318897 0.997239 Na\n0.750000 0.681104 0.002761 Na\n0.750000 0.818897 0.502761 Na\n0.250000 0.181103 0.497239 Na\n0.250000 0.648435 0.265240 Te\n0.750000 0.351565 0.734760 Te\n0.750000 0.148435 0.234760 Te\n0.250000 0.851565 0.765240 Te\n0.513965 0.140679 0.098889 F\n0.021219 0.547248 0.134745 F\n0.521219 0.452752 0.865255 F\n0.478781 0.547248 0.134745 F\n0.478781 0.952752 0.634745 F\n0.978781 0.452752 0.865255 F\n0.013965 0.859321 0.901111 F\n0.978781 0.047248 0.365255 F\n0.486035 0.640680 0.401111 F\n0.513965 0.359321 0.598889 F\n0.486035 0.859321 0.901111 F\n0.986035 0.140679 0.098889 F\n0.021219 0.952752 0.634745 F\n0.013965 0.640680 0.401111 F\n0.250000 0.117950 0.805390 F\n0.750000 0.882050 0.194610 F\n0.750000 0.617950 0.694610 F\n0.250000 0.382050 0.305390 F\n0.986035 0.359321 0.598889 F\n0.521219 0.047248 0.365255 F\n",
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{
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"structure_string": "Rb6 Te6\n1.0\n4.965727 -8.600893 0.000000\n4.965727 8.600893 -0.000000\n0.000000 0.000000 6.578679\nRb Te\n6 6\ndirect\n0.000000 0.346023 0.000000 Rb\n0.653977 0.653977 0.000000 Rb\n0.346023 0.000000 0.000000 Rb\n0.000000 0.679697 0.500000 Rb\n0.320303 0.320303 0.500000 Rb\n0.679697 0.000000 0.500000 Rb\n0.000000 0.000000 0.784403 Te\n0.000000 0.000000 0.215598 Te\n0.333333 0.666667 0.717088 Te\n0.333333 0.666667 0.282912 Te\n0.666667 0.333333 0.282912 Te\n0.666667 0.333333 0.717088 Te\n",
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{
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"created_at": "2022-09-04T14:36:09.453745Z",
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"structure_string": "K2 Se6\n1.0\n-0.000000 -5.385399 -0.000000\n8.307272 -2.692700 -4.068385\n4.626407 -2.692700 3.157990\nK Se\n2 6\ndirect\n-0.014296 0.249697 0.610783 K\n0.846183 0.750302 0.389218 K\n0.304262 0.491977 0.737121 Se\n0.533359 0.508023 0.262880 Se\n0.193178 0.863800 0.737036 Se\n0.794013 0.136200 0.262965 Se\n0.266743 0.199341 0.072472 Se\n0.538558 0.800658 -0.072471 Se\n",
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}
]
}