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{
"id": "jvasp-98423",
"created_at": "2022-09-04T14:36:04.900819Z",
"updated_at": "2022-09-04T14:36:04.900839Z",
"structure_string": "Dy1 H9 C5 N2 O8\n1.0\n5.329491 3.524659 -1.894219\n-5.329491 3.524659 1.894219\n-0.024666 0.000000 6.533121\nDy H C N O\n1 9 5 2 8\ndirect\n0.998081 0.998081 0.000000 Dy\n0.203316 0.645984 0.398874 H\n0.645983 0.203316 0.601125 H\n0.496724 0.748010 0.525550 H\n0.748010 0.496724 0.474450 H\n0.805092 0.435602 0.892824 H\n0.435602 0.805093 0.107176 H\n0.083944 0.083945 0.500000 H\n0.447984 0.472710 0.821687 H\n0.472710 0.447984 0.178313 H\n0.473757 0.293484 0.298440 C\n0.293484 0.473757 0.701559 C\n0.928322 0.928322 0.500000 C\n0.457314 0.933708 0.955003 C\n0.933708 0.457314 0.044997 C\n0.331999 0.636550 0.528651 N\n0.636550 0.331999 0.471349 N\n0.018690 0.310736 0.130507 O\n0.310735 0.018690 0.869493 O\n0.984760 0.632535 0.122826 O\n0.632535 0.984760 0.877173 O\n0.837732 0.848226 0.668563 O\n0.848226 0.837732 0.331437 O\n0.099253 0.328791 0.732817 O\n0.328790 0.099253 0.267183 O\n",
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{
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"structure_string": "Li2 Ni1 O2\n1.0\n3.053517 0.000014 -0.000013\n1.526763 2.548666 0.704990\n-0.000035 0.079944 6.321316\nLi Ni O\n2 1 2\ndirect\n0.765693 0.468629 0.297125 Li\n0.234309 0.531369 0.702876 Li\n0.000000 0.000000 0.000000 Ni\n0.600879 0.798233 0.802579 O\n0.399123 0.201766 0.197422 O\n",
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{
"id": "jvasp-46195",
"created_at": "2022-09-04T14:38:09.822878Z",
"updated_at": "2022-09-04T14:38:09.822893Z",
"structure_string": "Li3 Cr3 B3 O9\n1.0\n0.000000 8.091662 0.000572\n3.112178 0.000000 0.000000\n0.000000 -4.045368 -7.007850\nLi Cr B O\n3 3 3 9\ndirect\n0.021361 0.500000 0.729536 Li\n0.270465 0.500000 0.291824 Li\n0.708177 0.500000 0.978641 Li\n0.624644 0.000000 0.603062 Cr\n0.978415 0.000000 0.375354 Cr\n0.396937 0.000000 0.021581 Cr\n0.000001 0.000000 0.000001 B\n0.333336 0.500000 0.666667 B\n0.666665 0.500000 0.333333 B\n0.444596 0.500000 0.581140 O\n0.746835 0.500000 0.531633 O\n0.468364 0.500000 0.215203 O\n0.784793 0.500000 0.253162 O\n0.087464 0.000000 0.889199 O\n0.418864 0.500000 0.863457 O\n0.801735 0.000000 0.912536 O\n0.136546 0.500000 0.555406 O\n0.110799 0.000000 0.198268 O\n",
"nsites": 18,
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"elements": [
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"volume": 176.46932992883498,
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"formula_full": "Li3 Cr3 B3 O9",
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"formula_anonymous": "ABCD3",
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"spacegroup": 174
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{
"id": "jvasp-16834",
"created_at": "2022-09-04T14:38:31.075968Z",
"updated_at": "2022-09-04T14:38:31.075997Z",
"structure_string": "Tb1 B6\n1.0\n4.094137 -0.000000 -0.000000\n-0.000000 4.094137 -0.000000\n0.000000 0.000000 4.094137\nTb B\n1 6\ndirect\n0.000000 0.000000 0.000000 Tb\n0.801274 0.500000 0.500000 B\n0.198726 0.500000 0.500000 B\n0.500000 0.500000 0.801274 B\n0.500000 0.500000 0.198726 B\n0.500000 0.198726 0.500000 B\n0.500000 0.801274 0.500000 B\n",
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"volume": 68.62575151811942,
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},
{
"id": "jvasp-43954",
"created_at": "2022-09-04T14:37:30.054222Z",
"updated_at": "2022-09-04T14:37:30.054246Z",
"structure_string": "Li4 Mn2 Fe2 B4 O12\n1.0\n5.184924 0.001166 0.050898\n-2.582740 4.482678 0.069462\n-0.078738 -0.065244 10.119584\nLi Mn Fe B O\n4 2 2 4 12\ndirect\n0.685567 0.664483 0.662657 Li\n0.631696 0.650824 0.167990 Li\n0.374215 0.359988 0.416110 Li\n0.322308 0.332168 0.919489 Li\n0.650494 -0.008935 0.884247 Mn\n0.014177 0.341822 0.632457 Mn\n0.296522 -0.031159 0.146995 Fe\n0.039430 0.700955 0.365857 Fe\n0.347884 0.010933 0.621893 B\n-0.010858 0.658208 0.880334 B\n0.972790 0.309422 0.128706 B\n0.700313 0.028436 0.374759 B\n0.232023 0.923527 0.920685 O\n0.964198 0.282544 0.407019 O\n0.713994 0.041894 0.102421 O\n0.947299 0.558582 0.157659 O\n0.447902 0.055123 0.351878 O\n0.714150 0.634281 0.863667 O\n0.681321 0.754261 0.361304 O\n0.377356 0.290640 0.610446 O\n0.248221 0.329298 0.123031 O\n0.587866 0.979318 0.661735 O\n0.024690 0.413704 0.851182 O\n0.077041 0.760305 0.591276 O\n",
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"volume": 235.2833680249265,
"volume_molar": 5.903789836387461,
"formula_full": "Li4 Mn2 Fe2 B4 O12",
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{
"id": "jvasp-46707",
"created_at": "2022-09-04T14:38:33.732168Z",
"updated_at": "2022-09-04T14:38:33.732183Z",
"structure_string": "Li2 V2 P2 H2 O10\n1.0\n5.121339 0.030907 -0.008990\n-0.756235 5.318127 0.029658\n-2.350736 -2.432898 6.464164\nLi V P H O\n2 2 2 2 10\ndirect\n0.748515 0.392289 0.825470 Li\n0.251483 0.607711 0.174530 Li\n-0.000001 -0.000000 0.500000 V\n0.000000 0.000000 0.000000 V\n0.677248 0.364351 0.230121 P\n0.322750 0.635649 0.769879 P\n0.368179 0.065320 0.345996 H\n0.631820 0.934681 0.654004 H\n0.688142 0.660644 0.336999 O\n0.629258 0.753071 0.934377 O\n0.107928 0.654253 0.880497 O\n0.892070 0.345747 0.119502 O\n0.835030 0.039024 0.721329 O\n0.311856 0.339356 0.663000 O\n0.732533 0.212628 0.384691 O\n0.267466 0.787372 0.615309 O\n0.370740 0.246929 0.065623 O\n0.164968 0.960977 0.278671 O\n",
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"elements": [
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],
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"volume": 176.44705874760015,
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"formula_full": "Li2 V2 P2 H2 O10",
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"spacegroup": 2
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{
"id": "jvasp-42551",
"created_at": "2022-09-04T14:35:43.446400Z",
"updated_at": "2022-09-04T14:35:43.446421Z",
"structure_string": "Ni6 O8\n1.0\n-2.900192 0.000830 -0.000984\n-0.001519 -4.995585 0.030871\n1.447131 0.294859 9.470904\nNi O\n6 8\ndirect\n0.000000 0.000000 0.000000 Ni\n0.374724 0.136276 0.749488 Ni\n0.742521 0.252748 0.485094 Ni\n0.500000 0.500000 0.000000 Ni\n0.257478 0.747250 0.514906 Ni\n0.625276 0.863723 0.250512 Ni\n0.192088 0.047325 0.384194 O\n0.553150 0.153221 0.106296 O\n0.941300 0.299042 0.882630 O\n0.299863 0.398162 0.599756 O\n0.700137 0.601837 0.400244 O\n0.058700 0.700957 0.117370 O\n0.446850 0.846778 0.893704 O\n0.807912 0.952674 0.615806 O\n",
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"volume": 137.2352664486565,
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"formula_full": "Ni6 O8",
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"formula_anonymous": "A3B4",
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},
{
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"created_at": "2022-09-04T14:35:48.036764Z",
"updated_at": "2022-09-04T14:35:48.036781Z",
"structure_string": "Li2 Mn3 Ga1 O8\n1.0\n0.079797 4.134218 4.134218\n4.134218 0.079797 4.134218\n4.134218 4.134218 0.079797\nLi Mn Ga O\n2 3 1 8\ndirect\n0.122894 0.122894 0.122894 Li\n0.877107 0.877107 0.877107 Li\n0.500000 0.000000 0.500000 Mn\n0.500000 0.500000 0.000000 Mn\n0.000000 0.500000 0.500000 Mn\n0.500000 0.500000 0.500000 Ga\n0.263011 0.263011 0.263011 O\n0.713545 0.257363 0.257363 O\n0.257363 0.713545 0.257363 O\n0.257363 0.257363 0.713545 O\n0.742638 0.286456 0.742638 O\n0.742638 0.742638 0.286456 O\n0.286456 0.742638 0.742638 O\n0.736990 0.736990 0.736990 O\n",
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"formula_full": "Li2 Mn3 Ga1 O8",
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{
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"created_at": "2022-09-04T14:38:09.391261Z",
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"structure_string": "Li2 Mn1 F6\n1.0\n4.832880 -0.000000 0.000000\n-2.416440 4.185397 0.000000\n-0.000000 -0.000000 4.361257\nLi Mn F\n2 1 6\ndirect\n0.333334 0.666667 0.500000 Li\n0.666667 0.333334 0.500000 Li\n0.000000 0.000000 0.000000 Mn\n0.000000 0.689192 0.241498 F\n0.000000 0.310809 0.758503 F\n0.310809 0.310809 0.241498 F\n0.310809 0.000000 0.758503 F\n0.689191 0.689192 0.758503 F\n0.689191 0.000000 0.241498 F\n",
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"volume": 88.21741953111648,
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"formula_full": "Li2 Mn1 F6",
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{
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"updated_at": "2022-09-04T14:38:04.471901Z",
"structure_string": "Mn1 Ni1 O2\n1.0\n3.055026 0.000000 -0.000000\n0.000000 3.055026 0.000000\n0.000000 -0.000000 4.200676\nMn Ni O\n1 1 2\ndirect\n0.500001 0.500001 0.500000 Mn\n0.000000 0.000000 0.000000 Ni\n0.500001 0.500001 0.000000 O\n0.000000 0.000000 0.500000 O\n",
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},
{
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"created_at": "2022-09-04T14:38:49.284315Z",
"updated_at": "2022-09-04T14:38:49.284343Z",
"structure_string": "Li4 Ti4 Co4 O16\n1.0\n5.757545 -0.038602 0.008178\n-0.061819 8.284699 -0.059830\n0.198215 -0.038605 5.754127\nLi Ti Co O\n4 4 4 16\ndirect\n0.501841 0.375000 0.248160 Li\n0.001852 0.875000 0.748148 Li\n0.498130 0.624997 0.751847 Li\n-0.001846 0.125003 0.251871 Li\n0.511387 0.011380 0.011365 Ti\n0.011369 0.511379 0.511367 Ti\n0.238631 0.238623 0.738630 Ti\n0.738634 0.738622 0.238613 Ti\n0.000063 0.499931 0.000074 Co\n0.749927 0.250070 0.749938 Co\n0.500071 -0.000069 0.500063 Co\n0.249938 0.750069 0.249929 Co\n0.727842 0.016113 0.738600 O\n0.227840 0.516112 0.238606 O\n0.271542 0.983263 0.260766 O\n0.771532 0.483265 0.760777 O\n0.489234 0.766737 0.478460 O\n-0.010777 0.266736 0.978470 O\n-0.007238 0.740530 0.479336 O\n0.002808 0.263903 0.516239 O\n0.270664 0.009471 0.757238 O\n0.770652 0.509469 0.257250 O\n0.733779 0.986097 0.247182 O\n0.233760 0.486098 0.747192 O\n0.011401 0.733887 0.022159 O\n0.502818 0.763904 0.016221 O\n0.492749 0.240533 0.979349 O\n0.511394 0.233888 0.522162 O\n",
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"formula_full": "Li4 Ti4 Co4 O16",
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{
"id": "jvasp-74055",
"created_at": "2022-09-04T14:35:56.432502Z",
"updated_at": "2022-09-04T14:35:56.432520Z",
"structure_string": "Mn2 Be1 Fe1\n1.0\n2.709842 0.000000 0.000000\n0.000000 2.709842 0.000000\n0.000000 0.000000 5.338774\nMn Be Fe\n2 1 1\ndirect\n0.000000 0.000000 0.010959 Mn\n0.500000 0.500000 0.258202 Mn\n0.000000 0.000000 0.504022 Be\n0.500000 0.500000 0.726816 Fe\n",
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}
]
}