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{
"id": "jvasp-43156",
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"structure_string": "Li4 Cr3 Sn3 Sb2 O16\n1.0\n6.147617 -0.021813 0.033715\n-3.092700 5.356767 -0.000010\n0.052603 0.030356 10.106848\nLi Cr Sn Sb O\n4 3 3 2 16\ndirect\n0.345584 0.672807 0.891477 Li\n0.977576 0.988798 0.991164 Li\n0.980697 0.990357 0.499888 Li\n0.669474 0.334747 0.397357 Li\n0.661427 0.830725 0.215451 Cr\n0.832331 0.661927 0.717082 Cr\n0.832330 0.170427 0.717081 Cr\n0.167884 0.336105 0.215753 Sn\n0.335745 0.167884 0.716401 Sn\n0.167887 0.831807 0.215754 Sn\n0.345146 0.672584 0.506042 Sb\n0.679874 0.339950 0.988910 Sb\n0.305526 0.152771 0.093724 O\n0.840804 0.699023 0.103228 O\n0.678238 0.339128 0.611259 O\n0.526649 0.032377 0.833351 O\n0.526651 0.494299 0.833352 O\n0.693463 0.846740 0.613711 O\n0.497365 0.522269 0.325840 O\n0.017976 0.509003 0.331686 O\n0.143951 0.303076 0.602296 O\n0.987662 0.993845 0.813044 O\n0.987045 0.993538 0.318450 O\n0.344356 0.672185 0.103779 O\n0.972258 0.486142 0.820392 O\n0.143949 0.840895 0.602296 O\n0.497363 0.975119 0.325843 O\n0.840798 0.141799 0.103229 O\n",
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{
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"structure_string": "Mg4 Al4 B4 O16\n1.0\n4.359985 0.000000 0.000000\n0.000000 5.716348 0.000000\n0.000000 0.000000 9.922780\nMg Al B O\n4 4 4 16\ndirect\n0.014063 0.750000 0.723959 Mg\n0.514064 0.250000 0.776041 Mg\n0.985938 0.250000 0.276041 Mg\n0.485937 0.750000 0.223959 Mg\n0.000000 0.000000 0.000000 Al\n0.000000 0.500000 0.000000 Al\n0.500001 0.500000 0.500000 Al\n0.500001 0.000000 0.500000 Al\n0.089708 0.250000 0.587885 B\n0.910293 0.750000 0.412115 B\n0.410293 0.250000 0.087885 B\n0.589708 0.750000 0.912115 B\n0.233895 0.461059 0.649287 O\n0.766106 0.538941 0.350713 O\n0.266105 0.461059 0.149287 O\n0.233895 0.038941 0.649287 O\n0.754931 0.750000 0.055791 O\n0.266105 0.038941 0.149287 O\n0.254930 0.250000 0.444209 O\n0.745071 0.750000 0.555791 O\n0.241104 0.750000 0.418976 O\n0.741105 0.250000 0.081024 O\n0.733896 0.961059 0.850713 O\n0.258896 0.750000 0.918976 O\n0.733896 0.538941 0.850713 O\n0.766106 0.961059 0.350713 O\n0.245070 0.250000 0.944209 O\n0.758897 0.250000 0.581024 O\n",
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{
"id": "jvasp-48318",
"created_at": "2022-09-04T14:36:18.400703Z",
"updated_at": "2022-09-04T14:36:18.400731Z",
"structure_string": "K4 Co8 O16\n1.0\n4.926186 -0.001232 -0.001718\n0.001423 5.680576 -0.000052\n0.004324 0.000157 12.413227\nK Co O\n4 8 16\ndirect\n0.958568 0.000122 0.250005 K\n0.636551 0.999935 0.749990 K\n0.363461 0.500073 0.249988 K\n0.041445 0.499886 0.750005 K\n0.500052 0.749994 0.000000 Co\n0.499962 0.750015 0.500000 Co\n0.000049 0.499991 0.001682 Co\n-0.000031 0.500010 0.498319 Co\n0.500050 0.249990 0.000001 Co\n-0.000035 0.000017 0.501682 Co\n0.000044 -0.000002 0.998319 Co\n0.499964 0.250018 0.500001 Co\n0.668567 0.500010 0.422298 O\n0.166353 0.751465 0.078344 O\n0.166271 0.751485 0.421657 O\n0.334320 0.499996 0.924144 O\n0.334240 0.500017 0.575860 O\n0.668648 0.499987 0.077702 O\n0.833733 0.251458 0.921654 O\n0.665775 -0.000010 0.075860 O\n0.166365 0.248524 0.078347 O\n0.166281 0.248552 0.421654 O\n0.331447 -0.000000 0.922298 O\n0.331367 0.000020 0.577703 O\n0.833661 0.748542 0.578344 O\n0.665694 0.000014 0.424144 O\n0.833650 0.251483 0.578347 O\n0.833742 0.748526 0.921656 O\n",
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{
"id": "jvasp-42268",
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"updated_at": "2022-09-04T14:36:18.426904Z",
"structure_string": "Li4 Mn4 Si4 O16\n1.0\n4.778685 0.000000 0.000000\n0.000000 6.201839 0.000000\n0.000000 0.000000 9.991484\nLi Mn Si O\n4 4 4 16\ndirect\n0.056126 0.006586 0.219081 Li\n0.443873 0.006586 0.719081 Li\n0.556126 0.506586 0.280919 Li\n0.943873 0.506586 0.780919 Li\n0.000002 0.256522 0.499996 Mn\n0.499997 0.256522 -0.000004 Mn\n0.500002 0.756522 0.000004 Mn\n-0.000002 0.756522 0.500004 Mn\n0.906305 0.006521 0.905884 Si\n0.593694 0.006521 0.405884 Si\n0.406305 0.506521 0.594115 Si\n0.093694 0.506521 0.094116 Si\n0.754978 0.229428 0.850288 O\n0.742905 0.506520 0.594594 O\n0.757094 0.506520 0.094594 O\n0.745021 0.229428 0.350288 O\n0.745004 0.783600 0.350304 O\n0.759655 0.006526 0.558870 O\n0.240344 0.506526 0.441129 O\n0.245004 0.283599 0.149696 O\n0.254978 0.729428 0.649711 O\n0.242905 0.006519 0.905406 O\n0.257094 0.006519 0.405406 O\n0.245021 0.729428 0.149712 O\n0.754995 0.783600 0.850304 O\n0.259655 0.506526 0.941129 O\n0.254995 0.283599 0.649696 O\n0.740344 0.006526 0.058871 O\n",
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{
"id": "jvasp-62177",
"created_at": "2022-09-04T14:36:16.266161Z",
"updated_at": "2022-09-04T14:36:16.266180Z",
"structure_string": "K2 Au2 N24\n1.0\n5.264613 5.292037 -0.079812\n-5.264613 5.292037 -0.079812\n0.000000 0.040850 7.529767\nK Au N\n2 2 24\ndirect\n0.922573 0.077427 0.250000 K\n0.077427 0.922573 0.750001 K\n0.510314 0.489687 0.250000 Au\n0.489687 0.510314 0.750001 Au\n0.271565 0.921357 0.424984 N\n0.078643 0.728435 0.075017 N\n0.611671 0.166446 0.627825 N\n0.833554 0.388329 0.872176 N\n0.388329 0.833554 0.372176 N\n0.166446 0.611671 0.127825 N\n0.479861 0.243947 0.683258 N\n0.756053 0.520140 0.816743 N\n0.520140 0.756053 0.316743 N\n0.243948 0.479861 0.183258 N\n0.717169 0.914100 0.960494 N\n0.282831 0.085901 0.039507 N\n0.921357 0.271565 0.924984 N\n0.914100 0.717169 0.460494 N\n0.597214 0.844270 0.891535 N\n0.155731 0.402787 0.608466 N\n0.402787 0.155731 0.108466 N\n0.844270 0.597214 0.391535 N\n0.467095 0.778670 0.818857 N\n0.221331 0.532906 0.681144 N\n0.532906 0.221331 0.181144 N\n0.778670 0.467095 0.318857 N\n0.085901 0.282831 0.539507 N\n0.728435 0.078643 0.575017 N\n",
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{
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"created_at": "2022-09-04T14:36:16.184413Z",
"updated_at": "2022-09-04T14:36:16.184437Z",
"structure_string": "Rb8 Zn4 Cl16\n1.0\n7.138152 0.000000 0.000000\n0.000000 9.295348 0.000000\n0.000000 0.000000 12.560125\nRb Zn Cl\n8 4 16\ndirect\n0.750000 0.371958 0.588301 Rb\n0.750000 0.521405 0.173124 Rb\n0.750000 0.021405 0.326876 Rb\n0.750000 0.871958 0.911700 Rb\n0.250000 0.628042 0.411700 Rb\n0.250000 0.478595 0.826876 Rb\n0.250000 0.978595 0.673124 Rb\n0.250000 0.128042 0.088301 Rb\n0.750000 0.773246 0.576856 Zn\n0.250000 0.726754 0.076856 Zn\n0.250000 0.226754 0.423145 Zn\n0.750000 0.273246 0.923145 Zn\n0.007226 0.673883 0.654046 Cl\n0.750000 0.686338 0.406193 Cl\n0.992773 0.826117 0.154045 Cl\n0.492773 0.173883 0.845955 Cl\n0.507226 0.326117 0.345955 Cl\n0.750000 0.016685 0.592919 Cl\n0.492773 0.673883 0.654046 Cl\n0.507226 0.826117 0.154045 Cl\n0.007226 0.173883 0.845955 Cl\n0.750000 0.186338 0.093807 Cl\n0.250000 0.813663 0.906193 Cl\n0.250000 0.313662 0.593808 Cl\n0.750000 0.516685 0.907082 Cl\n0.250000 0.983315 0.407081 Cl\n0.250000 0.483315 0.092919 Cl\n0.992773 0.326117 0.345955 Cl\n",
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{
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"created_at": "2022-09-04T14:36:16.131491Z",
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"structure_string": "K12 Na6 Al2 Sb8\n1.0\n10.155147 0.000000 0.000000\n-5.077573 8.794615 -0.000000\n0.000000 -0.000000 10.475884\nK Na Al Sb\n12 6 2 8\ndirect\n0.207489 0.414977 0.540945 K\n0.792512 0.207489 0.040946 K\n0.414978 0.207489 0.040946 K\n0.585023 0.792511 0.540945 K\n0.207489 0.792511 0.540945 K\n0.792512 0.585022 0.459054 K\n0.792512 0.207489 0.459054 K\n0.792512 0.585022 0.040946 K\n0.414978 0.207489 0.459054 K\n0.585023 0.792511 0.959054 K\n0.207489 0.414977 0.959054 K\n0.207489 0.792511 0.959054 K\n0.768761 0.884380 0.250000 Na\n0.231239 0.115619 0.750000 Na\n0.884381 0.115619 0.750000 Na\n0.115620 0.231239 0.250000 Na\n0.884381 0.768761 0.750000 Na\n0.115620 0.884380 0.250000 Na\n0.333333 0.666667 0.250000 Al\n0.666667 0.333333 0.750000 Al\n0.483053 0.966105 0.250000 Sb\n0.033895 0.516947 0.250000 Sb\n0.516948 0.483052 0.750000 Sb\n0.000000 0.000000 0.000000 Sb\n0.000000 0.000000 0.500000 Sb\n0.966105 0.483052 0.750000 Sb\n0.483053 0.516947 0.250000 Sb\n0.516948 0.033895 0.750000 Sb\n",
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{
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{
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"created_at": "2022-09-04T14:36:36.111893Z",
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"structure_string": "Li4 Si4 Bi4 O16\n1.0\n5.178085 0.000000 0.000000\n0.000000 7.930359 0.000000\n0.000000 0.000000 8.400228\nLi Si Bi O\n4 4 4 16\ndirect\n0.969225 0.798870 0.084836 Li\n0.969225 0.298870 0.415164 Li\n0.469226 0.701131 0.584836 Li\n0.469226 0.201131 0.915164 Li\n0.987527 0.241940 0.068972 Si\n0.987527 0.741940 0.431028 Si\n0.487527 0.258060 0.568972 Si\n0.487527 0.758060 0.931028 Si\n0.958658 0.510511 0.747763 Bi\n0.958658 0.010511 0.752237 Bi\n0.458659 0.989490 0.247763 Bi\n0.458659 0.489489 0.252237 Bi\n0.597923 0.953457 0.920829 O\n0.292680 0.716472 0.784080 O\n0.292680 0.216472 0.715920 O\n0.597923 0.453457 0.579172 O\n0.746754 0.135212 0.555781 O\n0.830567 0.759081 0.603658 O\n0.330568 0.240919 0.396342 O\n0.246754 0.364788 0.055780 O\n0.097923 0.546543 0.420829 O\n0.792680 0.783528 0.284080 O\n0.792680 0.283528 0.215920 O\n0.097923 0.046543 0.079171 O\n0.746754 0.635212 0.944220 O\n0.330568 0.740919 0.103658 O\n0.246754 0.864789 0.444220 O\n0.830567 0.259081 0.896342 O\n",
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{
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"structure_string": "Ca4 Al4 B4 O16\n1.0\n5.799868 0.000000 0.000000\n0.000000 7.286398 -3.956868\n0.000000 -0.001622 8.684237\nCa Al B O\n4 4 4 16\ndirect\n0.011328 0.949924 0.185383 Ca\n0.511329 0.764542 0.814618 Ca\n0.011328 0.050076 0.814618 Ca\n0.511329 0.235459 0.185383 Ca\n0.739408 0.278817 0.587875 Al\n0.739408 0.721184 0.412125 Al\n0.239408 0.690942 0.412125 Al\n0.239408 0.309059 0.587875 Al\n0.474912 0.846754 0.218951 B\n0.974912 0.372197 0.218951 B\n0.974912 0.627803 0.781050 B\n0.474912 0.153247 0.781050 B\n0.779505 0.517483 0.736189 O\n0.942914 0.812250 0.884551 O\n0.493166 0.265102 0.465608 O\n0.442913 0.072302 0.884551 O\n0.993166 0.200507 0.465608 O\n0.279505 0.218706 0.736189 O\n0.442913 0.927699 0.115449 O\n0.993166 0.799494 0.534392 O\n0.692469 0.829326 0.277375 O\n0.692469 0.170674 0.722626 O\n0.192468 0.551952 0.722626 O\n0.192468 0.448049 0.277375 O\n0.279505 0.781294 0.263811 O\n0.779505 0.482517 0.263811 O\n0.493166 0.734899 0.534392 O\n0.942914 0.187751 0.115449 O\n",
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{
"id": "jvasp-88330",
"created_at": "2022-09-04T14:36:11.777151Z",
"updated_at": "2022-09-04T14:36:11.777175Z",
"structure_string": "B4 H8 O4 F12\n1.0\n7.430240 0.000000 -0.666834\n0.000000 7.841339 0.000000\n-0.143333 0.000000 4.645876\nB H O F\n4 8 4 12\ndirect\n0.128911 0.797517 0.021100 B\n0.628911 0.702484 0.521101 B\n0.871090 0.202484 0.978902 B\n0.371089 0.297516 0.478901 B\n0.236764 0.541476 0.062951 H\n0.736764 0.958524 0.562952 H\n0.763236 0.458524 0.937051 H\n0.263236 0.041476 0.437050 H\n0.330791 0.658870 0.828586 H\n0.830791 0.841130 0.328586 H\n0.669209 0.341130 0.171416 H\n0.169210 0.158870 0.671416 H\n0.281812 0.137645 0.580011 O\n0.781812 0.362355 0.080011 O\n0.718188 0.862355 0.419991 O\n0.218188 0.637645 0.919991 O\n0.060966 0.889040 0.777134 F\n0.560966 0.610960 0.277134 F\n0.939034 0.110960 0.222868 F\n0.439035 0.389040 0.722868 F\n0.261070 0.894480 0.194652 F\n0.761070 0.605520 0.694653 F\n0.738931 0.105520 0.805350 F\n0.238930 0.394480 0.305349 F\n0.994440 0.740345 0.185164 F\n0.494441 0.759655 0.685164 F\n0.005560 0.259655 0.814838 F\n0.505560 0.240345 0.314838 F\n",
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"nelements": 4,
"elements": [
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],
"chemical_system": "B-F-H-O",
"density": 2.1117796414565486,
"density_atomic": 0.10372931095738029,
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"volume_molar": 5.80563073678793,
"formula_full": "B4 H8 O4 F12",
"formula_reduced": "BH2OF3",
"formula_anonymous": "ABC2D3",
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{
"id": "jvasp-89182",
"created_at": "2022-09-04T14:36:08.895407Z",
"updated_at": "2022-09-04T14:36:08.895431Z",
"structure_string": "Mg8 Si4 O16\n1.0\n4.794369 -0.000000 0.000000\n-0.000000 6.010511 0.000000\n0.000000 0.000000 10.242992\nMg Si O\n8 4 16\ndirect\n0.490997 0.750000 0.776980 Mg\n0.990997 0.250000 0.723019 Mg\n0.509003 0.250000 0.223020 Mg\n0.009003 0.750000 0.276980 Mg\n0.500000 0.500000 0.500000 Mg\n0.000000 0.500000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.000000 0.000000 Mg\n0.572768 0.750000 0.094076 Si\n0.427233 0.250000 0.905924 Si\n0.927233 0.750000 0.594076 Si\n0.072767 0.250000 0.405924 Si\n0.232309 0.750000 0.091530 O\n0.732309 0.250000 0.408470 O\n0.276161 0.468216 0.836803 O\n0.722166 0.750000 0.946157 O\n0.222166 0.250000 0.553843 O\n0.277834 0.250000 0.053843 O\n0.777835 0.750000 0.446157 O\n0.776161 0.968216 0.663196 O\n0.276161 0.031784 0.836803 O\n0.223839 0.468216 0.336804 O\n0.723839 0.531784 0.163196 O\n0.223839 0.031784 0.336804 O\n0.723839 0.968216 0.163196 O\n0.776161 0.531784 0.663196 O\n0.267691 0.750000 0.591530 O\n0.767691 0.250000 0.908470 O\n",
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],
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"density": 3.166009409514528,
"density_atomic": 0.09486114118403019,
"volume": 295.1682812425809,
"volume_molar": 6.348374776893179,
"formula_full": "Mg8 Si4 O16",
"formula_reduced": "Mg2SiO4",
"formula_anonymous": "AB2C4",
"energy_above_hull": 1.3684486714285713,
"spacegroup": 62
}
]
}