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{
"id": "jvasp-107809",
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"structure_string": "K2 Rb1 Al1 I6\n1.0\n7.478499 -0.000000 4.317713\n2.492833 7.050796 4.317713\n-0.000000 -0.000000 8.635427\nK Rb Al I\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 Rb\n0.000000 0.000000 0.000000 Al\n0.774116 0.225884 0.225884 I\n0.225884 0.225884 0.774116 I\n0.225884 0.774116 0.774116 I\n0.225884 0.774116 0.225884 I\n0.774116 0.225884 0.774116 I\n0.774115 0.774116 0.225884 I\n",
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{
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"structure_string": "Te4 As4 H4 O20\n1.0\n0.000000 7.430024 0.057140\n6.047882 0.000000 0.000000\n0.000000 -2.034874 -9.149161\nTe As H O\n4 4 4 20\ndirect\n0.380819 0.126593 0.591637 Te\n0.619181 0.626593 0.908363 Te\n0.619181 0.873407 0.408363 Te\n0.380819 0.373407 0.091637 Te\n0.802974 0.366034 0.586006 As\n0.197027 0.866034 0.913994 As\n0.197026 0.633966 0.413994 As\n0.802973 0.133966 0.086006 As\n0.932811 0.163057 0.332694 H\n0.067189 0.663057 0.167306 H\n0.932812 0.336943 0.832694 H\n0.067189 0.836943 0.667305 H\n0.401935 0.643707 0.352358 O\n0.018714 0.865582 0.757774 O\n0.981286 0.365582 0.742226 O\n0.824677 0.357184 0.977198 O\n0.175323 0.857184 0.522802 O\n0.175323 0.642816 0.022802 O\n0.824677 0.142816 0.477198 O\n0.598065 0.143707 0.147642 O\n0.401935 0.856292 0.852358 O\n0.419763 0.381497 0.893331 O\n0.812926 0.896095 0.990219 O\n0.187074 0.396096 0.509781 O\n0.187074 0.103904 0.009781 O\n0.812926 0.603904 0.490219 O\n0.018714 0.634418 0.257774 O\n0.580237 0.881497 0.606669 O\n0.580237 0.618503 0.106669 O\n0.419763 0.118503 0.393331 O\n0.598065 0.356293 0.647642 O\n0.981286 0.134418 0.242226 O\n",
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{
"id": "jvasp-96605",
"created_at": "2022-09-04T14:36:10.267767Z",
"updated_at": "2022-09-04T14:36:10.267797Z",
"structure_string": "Na8 H8 N8 O16\n1.0\n6.361084 -0.000073 -0.000157\n-0.000112 9.688129 -0.000165\n-0.000168 -0.000114 6.667072\nNa H N O\n8 8 8 16\ndirect\n0.000000 0.500000 0.500001 Na\n0.000001 0.500000 0.000001 Na\n-0.000000 0.000000 0.500000 Na\n0.999998 0.000001 -0.000001 Na\n0.327801 0.250002 0.500004 Na\n0.672201 0.750001 0.999996 Na\n0.672198 0.749998 0.499996 Na\n0.327798 0.250001 0.000004 Na\n0.820338 0.277396 0.106784 H\n0.179668 0.722613 0.606786 H\n0.820332 0.222608 0.893212 H\n0.179661 0.777392 0.393217 H\n0.179669 0.777395 0.106789 H\n0.820331 0.277388 0.393211 H\n0.820338 0.222609 0.606780 H\n0.179659 0.722607 0.893217 H\n0.612511 0.025568 0.249991 N\n0.612510 0.474436 0.749991 N\n0.387489 0.525566 0.250010 N\n0.387487 0.974434 0.750007 N\n0.425331 0.526128 0.750005 N\n0.574665 0.473872 0.249996 N\n0.425335 0.973871 0.250005 N\n0.574667 0.026129 0.749994 N\n0.078542 0.749999 -0.000001 O\n0.921456 0.250001 0.500000 O\n0.764014 0.571176 0.749989 O\n0.235986 0.428825 0.250012 O\n0.764013 0.928828 0.249989 O\n0.235985 0.071173 0.750009 O\n0.391994 0.661308 0.750013 O\n0.608006 0.338693 0.249987 O\n0.391989 0.838692 0.250013 O\n0.608009 0.161309 0.749986 O\n0.262169 0.441346 0.750010 O\n0.737831 0.558655 0.249991 O\n0.262172 0.058651 0.250009 O\n0.737827 0.941349 0.749990 O\n0.078542 0.749998 0.500004 O\n0.921457 0.250003 0.999997 O\n",
"nsites": 40,
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],
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{
"id": "jvasp-48807",
"created_at": "2022-09-04T14:36:13.309483Z",
"updated_at": "2022-09-04T14:36:13.309512Z",
"structure_string": "Li2 Mn4 O2 F6\n1.0\n0.000000 6.217567 0.000000\n-5.384633 3.108783 0.000101\n0.000020 0.000000 5.185106\nLi Mn O F\n2 4 2 6\ndirect\n0.666658 0.666684 0.021587 Li\n0.333342 0.333316 0.978413 Li\n0.500000 0.500000 0.500000 Mn\n-0.000000 0.500000 0.500000 Mn\n0.500000 0.000000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.666669 0.666660 0.664338 O\n0.333331 0.333339 0.335663 O\n0.348402 0.825800 0.210982 F\n0.825798 0.825800 0.210982 F\n0.174222 0.651554 0.789058 F\n0.825778 0.348445 0.210942 F\n0.651599 0.174200 0.789018 F\n0.174202 0.174200 0.789018 F\n",
"nsites": 14,
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"density_atomic": 0.0806480394392868,
"volume": 173.5938046025215,
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"formula_full": "Li2 Mn4 O2 F6",
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"formula_anonymous": "ABC2D3",
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"spacegroup": 164
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{
"id": "jvasp-101873",
"created_at": "2022-09-04T14:36:44.578153Z",
"updated_at": "2022-09-04T14:36:44.578172Z",
"structure_string": "Sn1 H14 C8 O4\n1.0\n4.713229 0.140591 -0.701913\n-1.281561 6.724990 -0.465808\n-0.034198 0.157891 7.665598\nSn H C O\n1 14 8 4\ndirect\n0.174265 0.698076 0.270463 Sn\n0.379288 0.082381 0.788924 H\n0.406071 0.369896 0.203197 H\n0.140062 0.954620 0.536326 H\n0.942371 0.026224 0.337646 H\n0.329836 0.080637 0.377054 H\n0.606829 0.237427 0.957923 H\n0.018605 0.315535 0.163785 H\n0.741642 0.158639 0.582922 H\n0.969189 0.313680 0.751923 H\n0.579900 0.526141 0.767337 H\n0.355851 0.377734 0.593804 H\n0.768513 0.869891 0.773535 H\n-0.007351 0.018332 0.947008 H\n0.208403 0.441582 0.004543 H\n0.764366 0.967271 0.891958 C\n0.584115 0.428801 0.648897 C\n0.741426 0.256992 0.700966 C\n0.607054 0.139076 0.839878 C\n0.639469 0.837731 0.024238 C\n0.206739 0.420253 0.145186 C\n0.141728 0.975909 0.395677 C\n0.709074 0.558401 0.516676 C\n0.939274 0.522313 0.465252 O\n0.409347 0.873881 0.075730 O\n0.767212 0.694610 0.077567 O\n0.581321 0.701512 0.463335 O\n",
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"volume": 244.68264001584438,
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"formula_full": "Sn1 H14 C8 O4",
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{
"id": "jvasp-105624",
"created_at": "2022-09-04T14:36:14.072116Z",
"updated_at": "2022-09-04T14:36:14.072136Z",
"structure_string": "K2 Rb1 Au1 F6\n1.0\n5.745159 -0.000000 3.316970\n1.915053 5.416588 3.316970\n-0.000000 -0.000000 6.633938\nK Rb Au F\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 Rb\n0.000000 0.000000 0.000000 Au\n0.773397 0.226603 0.226603 F\n0.226602 0.226603 0.773398 F\n0.226602 0.773398 0.773398 F\n0.226602 0.773398 0.226603 F\n0.773397 0.226603 0.773398 F\n0.773397 0.773398 0.226603 F\n",
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"density_atomic": 0.0484396209352947,
"volume": 206.44257339168547,
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"formula_full": "K2 Rb1 Au1 F6",
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"spacegroup": 225
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{
"id": "jvasp-88284",
"created_at": "2022-09-04T14:36:10.280431Z",
"updated_at": "2022-09-04T14:36:10.280455Z",
"structure_string": "Ca4 Mg4 Si4 O16\n1.0\n4.857627 -0.000000 0.000000\n0.000000 6.397389 0.000000\n0.000000 0.000000 11.133673\nCa Mg Si O\n4 4 4 16\ndirect\n0.522073 0.250000 0.776358 Ca\n0.977928 0.250000 0.276358 Ca\n0.022073 0.750000 0.723642 Ca\n0.477927 0.750000 0.223642 Ca\n0.500000 0.500000 0.500000 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.500000 0.000000 Mg\n0.000000 0.000000 0.000000 Mg\n0.587595 0.750000 0.918989 Si\n0.912405 0.750000 0.418989 Si\n0.412405 0.250000 0.081010 Si\n0.087595 0.250000 0.581010 Si\n0.248747 0.750000 0.422996 O\n0.748747 0.250000 0.077004 O\n0.227957 0.456132 0.647355 O\n0.752122 0.750000 0.552195 O\n0.252122 0.250000 0.947804 O\n0.247879 0.250000 0.447804 O\n0.747879 0.750000 0.052195 O\n0.727957 0.956132 0.852645 O\n0.227957 0.043868 0.647355 O\n0.272044 0.456132 0.147355 O\n0.772044 0.543868 0.352645 O\n0.272044 0.043868 0.147355 O\n0.772044 0.956132 0.352645 O\n0.727957 0.543868 0.852645 O\n0.251254 0.750000 0.922996 O\n0.751254 0.250000 0.577003 O\n",
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"volume": 345.99146435838577,
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"formula_full": "Ca4 Mg4 Si4 O16",
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"spacegroup": 62
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{
"id": "jvasp-42276",
"created_at": "2022-09-04T14:36:08.594466Z",
"updated_at": "2022-09-04T14:36:08.594492Z",
"structure_string": "Li4 Mn2 Si2 O8\n1.0\n3.865872 3.683457 0.000000\n-3.865872 3.683457 0.000000\n0.000000 0.000000 6.254132\nLi Mn Si O\n4 2 2 8\ndirect\n0.311807 0.688193 0.500000 Li\n0.180635 0.180635 0.750000 Li\n0.819366 0.819366 0.250000 Li\n0.688193 0.311807 0.000000 Li\n0.322621 0.677380 0.000000 Mn\n0.677380 0.322621 0.500000 Mn\n0.173377 0.173377 0.250000 Si\n0.826624 0.826624 0.750000 Si\n0.203541 0.866336 0.255893 O\n0.133664 0.796460 0.744106 O\n0.308662 0.293110 0.032417 O\n0.706891 0.691339 0.967583 O\n0.293110 0.308662 0.467583 O\n0.691339 0.706891 0.532416 O\n0.796460 0.133664 0.755893 O\n0.866336 0.203541 0.244107 O\n",
"nsites": 16,
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"volume": 178.11484348018183,
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{
"id": "jvasp-97849",
"created_at": "2022-09-04T14:36:13.323428Z",
"updated_at": "2022-09-04T14:36:13.323462Z",
"structure_string": "Na8 Li12 Co4 O16\n1.0\n6.533595 0.000000 0.000000\n0.000000 7.935490 0.000000\n0.000000 0.000000 8.183640\nNa Li Co O\n8 12 4 16\ndirect\n0.755593 0.000000 0.500000 Na\n0.000000 0.257216 0.749962 Na\n0.000000 0.742784 0.250038 Na\n0.500000 0.757216 0.750038 Na\n0.500000 0.242784 0.249962 Na\n0.744408 0.500000 0.000000 Na\n0.255593 0.500000 0.000000 Na\n0.244408 0.000000 0.500000 Na\n0.245867 0.488367 0.350860 Li\n0.245867 0.511633 0.649140 Li\n0.745867 0.011633 0.850860 Li\n0.745867 0.988367 0.149140 Li\n0.754134 0.511633 0.649140 Li\n0.254133 0.988367 0.149140 Li\n0.254133 0.011633 0.850860 Li\n0.000000 0.735561 0.593085 Li\n0.500000 0.764439 0.093085 Li\n0.500000 0.235561 0.906915 Li\n0.754134 0.488367 0.350860 Li\n0.000000 0.264439 0.406915 Li\n0.000000 0.773140 0.881836 Co\n0.500000 0.726860 0.381835 Co\n0.500000 0.273140 0.618165 Co\n0.000000 0.226860 0.118165 Co\n0.000000 0.046035 0.276392 O\n0.000000 0.953965 0.723608 O\n0.252082 0.304000 0.510888 O\n0.252082 0.696000 0.489112 O\n0.247919 0.804000 0.989112 O\n0.247919 0.196000 0.010888 O\n0.747919 0.696000 0.489112 O\n0.747919 0.304000 0.510888 O\n0.752082 0.196000 0.010888 O\n0.752082 0.804000 0.989112 O\n0.500000 0.941794 0.278796 O\n0.500000 0.058206 0.721204 O\n0.000000 0.441794 0.221204 O\n0.000000 0.558206 0.778796 O\n0.500000 0.453965 0.776392 O\n0.500000 0.546035 0.223608 O\n",
"nsites": 40,
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"elements": [
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"formula_full": "Na8 Li12 Co4 O16",
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{
"id": "jvasp-97728",
"created_at": "2022-09-04T14:36:19.829248Z",
"updated_at": "2022-09-04T14:36:19.829278Z",
"structure_string": "Ba4 V8 Te4 O32\n1.0\n5.658669 0.000000 0.000000\n0.000000 9.118135 -2.956439\n0.000000 -0.035629 13.936962\nBa V Te O\n4 8 4 32\ndirect\n0.686411 0.404501 0.157050 Ba\n0.313590 0.595500 0.842950 Ba\n0.813590 0.904501 0.657050 Ba\n0.186410 0.095499 0.342950 Ba\n0.162883 0.078212 0.087647 V\n0.852941 0.351002 0.864978 V\n0.662884 0.421788 0.412353 V\n0.837117 0.921788 0.912353 V\n0.337117 0.578212 0.587647 V\n0.147059 0.648998 0.135022 V\n0.647059 0.851002 0.364978 V\n0.352941 0.148998 0.635022 V\n0.663418 0.811242 0.096511 Te\n0.163418 0.688759 0.403489 Te\n0.836582 0.311242 0.596511 Te\n0.336582 0.188759 0.903489 Te\n0.396975 0.663479 0.059086 O\n0.383293 0.298771 0.736327 O\n0.531873 0.412114 0.543095 O\n0.968128 0.912114 0.043095 O\n0.468128 0.587886 0.456904 O\n0.869654 0.501476 0.356675 O\n0.490016 0.691397 0.682331 O\n0.031873 0.087886 0.956904 O\n0.874691 0.630187 0.063533 O\n0.883293 0.201229 0.763672 O\n0.009984 0.191397 0.182331 O\n0.896975 0.836522 0.440914 O\n0.675955 0.998090 0.325471 O\n0.175955 0.501910 0.174529 O\n0.324045 0.001910 0.674529 O\n0.625309 0.130187 0.563533 O\n0.606930 0.808994 0.958365 O\n0.603025 0.336521 0.940914 O\n0.374691 0.869813 0.436467 O\n0.509984 0.308603 0.317669 O\n0.616707 0.701229 0.263672 O\n0.824046 0.498090 0.825471 O\n0.393070 0.191006 0.041635 O\n0.630346 0.001476 0.856675 O\n0.116707 0.798772 0.236328 O\n0.125309 0.369813 0.936467 O\n0.990016 0.808603 0.817669 O\n0.103025 0.163479 0.559086 O\n0.369654 -0.001476 0.143325 O\n0.893071 0.308994 0.458365 O\n0.106930 0.691006 0.541635 O\n0.130346 0.498524 0.643325 O\n",
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{
"id": "jvasp-100472",
"created_at": "2022-09-04T14:36:33.721191Z",
"updated_at": "2022-09-04T14:36:33.721212Z",
"structure_string": "K2 Na1 Y1 Br6\n1.0\n6.817440 0.000000 3.936051\n2.272480 6.427544 3.936051\n-0.000000 0.000000 7.872102\nK Na Y Br\n2 1 1 6\ndirect\n0.750000 0.749999 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Y\n0.752202 0.247798 0.247798 Br\n0.247798 0.247798 0.752201 Br\n0.247799 0.752201 0.752202 Br\n0.247799 0.752201 0.247798 Br\n0.752202 0.247798 0.752201 Br\n0.752202 0.752201 0.247798 Br\n",
"nsites": 10,
"nelements": 4,
"elements": [
"K",
"Na",
"Y",
"Br"
],
"chemical_system": "Br-K-Na-Y",
"density": 3.222946559913167,
"density_atomic": 0.028989645498558283,
"volume": 344.9507514846058,
"volume_molar": 20.77341980708075,
"formula_full": "K2 Na1 Y1 Br6",
"formula_reduced": "K2NaYBr6",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 0.0,
"spacegroup": 225
},
{
"id": "jvasp-99590",
"created_at": "2022-09-04T14:36:34.832128Z",
"updated_at": "2022-09-04T14:36:34.832159Z",
"structure_string": "Na2 Li1 As1 F6\n1.0\n4.909423 -0.000000 2.834456\n1.636474 4.628648 2.834456\n-0.000000 -0.000000 5.668913\nNa Li As F\n2 1 1 6\ndirect\n0.749999 0.750000 0.750001 Na\n0.250000 0.250000 0.250000 Na\n0.499999 0.500000 0.500001 Li\n0.000000 0.000000 0.000000 As\n0.744930 0.255069 0.255070 F\n0.255069 0.255069 0.744931 F\n0.255068 0.744931 0.744932 F\n0.255068 0.744931 0.255070 F\n0.744930 0.255069 0.744932 F\n0.744930 0.744931 0.255070 F\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Na",
"Li",
"As",
"F"
],
"chemical_system": "As-F-Li-Na",
"density": 3.1173062270392977,
"density_atomic": 0.07762750008364577,
"volume": 128.82032770892692,
"volume_molar": 7.757741462124863,
"formula_full": "Na2 Li1 As1 F6",
"formula_reduced": "Na2LiAsF6",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 0.0,
"spacegroup": 225
}
]
}