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{
"id": "jvasp-40680",
"created_at": "2022-09-04T14:38:03.128680Z",
"updated_at": "2022-09-04T14:38:03.128698Z",
"structure_string": "Li4 Mn1 Co3 O8\n1.0\n5.708972 0.026613 -0.007556\n-0.026781 5.708552 -0.004276\n-2.835795 -2.864756 4.042966\nLi Mn Co O\n4 1 3 8\ndirect\n0.499999 0.499999 -0.000001 Li\n0.499999 0.499999 0.499999 Li\n-0.000000 0.500000 -0.000001 Li\n-0.000000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Mn\n0.500000 -0.000001 -0.000001 Co\n0.499999 -0.000001 0.500000 Co\n-0.000000 -0.000000 0.500000 Co\n0.759772 0.778595 0.018838 O\n0.759766 0.778583 0.519544 O\n0.740862 0.222576 0.481712 O\n0.259063 0.778595 0.018841 O\n0.740936 0.221403 0.981158 O\n0.259136 0.777422 0.518287 O\n0.240232 0.221415 0.480455 O\n0.240227 0.221403 0.981161 O\n",
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{
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"structure_string": "Tm1 H3 C3 O6\n1.0\n5.160391 2.979353 1.301921\n-5.160391 2.979353 1.301921\n0.000000 -5.958707 1.301921\nTm H C O\n1 3 3 6\ndirect\n0.001772 0.001772 0.001772 Tm\n0.839069 0.355062 0.355063 H\n0.355062 0.355062 0.839070 H\n0.355062 0.839069 0.355063 H\n0.144976 0.607164 0.607165 C\n0.607164 0.607164 0.144977 C\n0.607164 0.144976 0.607165 C\n0.278657 0.888571 0.888572 O\n0.888571 0.888571 0.278658 O\n0.888571 0.278657 0.888572 O\n0.341600 0.592662 0.592663 O\n0.592663 0.592663 0.341601 O\n0.592662 0.341600 0.592663 O\n",
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"formula_full": "Tm1 H3 C3 O6",
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{
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"created_at": "2022-09-04T14:38:15.703760Z",
"updated_at": "2022-09-04T14:38:15.703801Z",
"structure_string": "Sb1 I3 Br2 Cl6\n1.0\n7.146852 -0.032621 0.857734\n1.059731 7.154389 0.286108\n-0.003664 0.053322 7.707742\nSb I Br Cl\n1 3 2 6\ndirect\n0.000000 0.500000 0.500000 Sb\n0.336375 0.771364 0.825302 I\n0.000000 0.000000 0.000000 I\n0.663625 0.228636 0.174697 I\n0.513408 0.747676 0.093491 Br\n0.486593 0.252324 0.906509 Br\n0.840421 0.218313 0.500056 Cl\n0.903117 0.526845 0.805713 Cl\n0.159579 0.781687 0.499943 Cl\n0.288695 0.298892 0.557616 Cl\n0.711305 0.701108 0.442384 Cl\n0.096884 0.473155 0.194286 Cl\n",
"nsites": 12,
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"elements": [
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{
"id": "jvasp-9876",
"created_at": "2022-09-04T14:38:04.012782Z",
"updated_at": "2022-09-04T14:38:04.012811Z",
"structure_string": "Ca4 Al2 Bi2 O10\n1.0\n5.638342 0.001978 0.012320\n-0.002088 5.982553 -0.000935\n-2.595727 -2.990955 7.751671\nCa Al Bi O\n4 2 2 10\ndirect\n0.832713 0.390523 0.757832 Ca\n0.587613 0.169770 0.289353 Ca\n0.087607 0.618850 0.289361 Ca\n0.332691 0.866570 0.757832 Ca\n0.725412 0.821617 0.515795 Al\n0.225418 0.193423 0.515788 Al\n0.477769 0.490225 0.994991 Bi\n0.977761 0.004026 0.994998 Bi\n0.643445 0.165031 0.869425 O\n0.885884 0.641942 0.034514 O\n0.213619 0.275986 0.336337 O\n0.868421 0.748029 0.702224 O\n0.418316 0.937063 0.492446 O\n0.368408 0.453450 0.702214 O\n0.918324 0.054624 0.492445 O\n0.143452 0.203652 0.869440 O\n0.713620 0.559607 0.336344 O\n0.385877 0.891823 0.034513 O\n",
"nsites": 18,
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"elements": [
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"formula_full": "Ca4 Al2 Bi2 O10",
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{
"id": "jvasp-12547",
"created_at": "2022-09-04T14:38:15.693132Z",
"updated_at": "2022-09-04T14:38:15.693145Z",
"structure_string": "K2 Ba8 Bi6 O2\n1.0\n8.165436 -0.000000 -3.869418\n-1.833630 7.956893 -3.869418\n0.012678 0.015932 10.577016\nK Ba Bi O\n2 8 6 2\ndirect\n0.000000 0.000000 0.000000 K\n0.500000 0.500000 -0.000000 K\n0.502228 0.688015 0.690242 Ba\n0.002227 0.502227 0.690242 Ba\n0.188015 0.002227 0.690243 Ba\n0.688015 0.188015 0.690243 Ba\n-0.002227 0.497772 0.309758 Ba\n0.311985 0.811985 0.309758 Ba\n0.497773 0.311985 0.309758 Ba\n0.811985 -0.002227 0.309758 Ba\n0.750000 0.750000 0.500000 Bi\n0.250000 0.250000 0.500000 Bi\n0.378114 0.878114 -0.000000 Bi\n0.878114 0.621886 -0.000000 Bi\n0.621886 0.121886 -0.000000 Bi\n0.121886 0.378114 -0.000000 Bi\n0.250000 0.750000 0.500000 O\n0.750000 0.250000 0.500000 O\n",
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"elements": [
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"volume": 688.2113561354597,
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"formula_full": "K2 Ba8 Bi6 O2",
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{
"id": "jvasp-110325",
"created_at": "2022-09-04T14:38:15.666011Z",
"updated_at": "2022-09-04T14:38:15.666038Z",
"structure_string": "Li2 V1 Fe1 O4\n1.0\n3.614329 -0.079945 -3.363860\n-0.738854 3.538906 -3.363860\n0.066459 0.079945 4.937055\nLi V Fe O\n2 1 1 4\ndirect\n0.250001 0.750001 0.500002 Li\n0.500001 0.500000 0.000000 Li\n0.000000 0.000000 0.000000 V\n0.750001 0.250000 0.500001 Fe\n0.505760 0.005760 0.500001 O\n0.237676 0.237675 0.000000 O\n0.994241 0.494240 0.500001 O\n0.762326 0.762324 0.000001 O\n",
"nsites": 8,
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"formula_full": "Li2 V1 Fe1 O4",
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{
"id": "jvasp-25872",
"created_at": "2022-09-04T14:38:15.664449Z",
"updated_at": "2022-09-04T14:38:15.664471Z",
"structure_string": "Al2 S2 Cl6 O4\n1.0\n6.127764 0.082250 0.044033\n-2.417242 6.812268 -0.116792\n-2.086350 -1.370545 7.341605\nAl S Cl O\n2 2 6 4\ndirect\n0.720386 0.199516 0.844922 Al\n0.279614 0.800484 0.155079 Al\n0.376835 0.748238 0.760836 S\n0.623165 0.251761 0.239164 S\n0.900189 0.722811 0.088615 Cl\n0.063433 0.801359 0.618696 Cl\n0.099810 0.277188 0.911385 Cl\n0.444017 0.657290 0.346931 Cl\n0.936567 0.198640 0.381305 Cl\n0.555983 0.342709 0.653069 Cl\n0.581431 0.932478 0.758601 O\n0.633363 0.231057 0.046223 O\n0.366637 0.768943 0.953778 O\n0.418569 0.067522 0.241400 O\n",
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"formula_full": "Al2 S2 Cl6 O4",
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{
"id": "jvasp-88739",
"created_at": "2022-09-04T14:35:59.559993Z",
"updated_at": "2022-09-04T14:35:59.560020Z",
"structure_string": "K2 La2 Si2 S8\n1.0\n6.297995 0.000000 -1.973285\n0.000000 6.583366 0.000000\n-0.026370 0.000000 8.620182\nK La Si S\n2 2 2 8\ndirect\n0.720928 0.250000 0.932350 K\n0.279073 0.750000 0.067651 K\n0.766869 0.250000 0.446376 La\n0.233132 0.750000 0.553624 La\n0.210397 0.250000 0.308830 Si\n0.789604 0.750000 0.691170 Si\n0.001035 0.496671 0.731465 S\n-0.001035 0.996671 0.268535 S\n-0.001035 0.503330 0.268535 S\n0.001035 0.003329 0.731465 S\n0.405810 0.250000 0.154819 S\n0.594191 0.750000 0.845181 S\n0.391481 0.250000 0.562687 S\n0.608519 0.750000 0.437314 S\n",
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"elements": [
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{
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"created_at": "2022-09-04T14:36:03.161560Z",
"updated_at": "2022-09-04T14:36:03.161593Z",
"structure_string": "Li2 Fe1 Co1 O4\n1.0\n-4.937073 0.038943 0.023783\n0.000000 -1.470954 2.408659\n-1.615379 4.005447 2.446103\nLi Fe Co O\n2 1 1 4\ndirect\n-0.000000 0.499999 0.500001 Li\n0.000000 0.000000 0.000000 Li\n0.500000 -0.000001 0.500000 Fe\n0.500000 0.500000 -0.000000 Co\n0.720523 -0.000001 0.758265 O\n0.722463 0.499999 0.256760 O\n0.277536 0.499999 0.743240 O\n0.279477 -0.000000 0.241735 O\n",
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"elements": [
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"volume": 65.1877473556383,
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"formula_full": "Li2 Fe1 Co1 O4",
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"spacegroup": 10
},
{
"id": "jvasp-48411",
"created_at": "2022-09-04T14:36:02.757140Z",
"updated_at": "2022-09-04T14:36:02.757159Z",
"structure_string": "Li3 Ti1 V2 O6\n1.0\n2.902388 0.001945 -0.000098\n-0.003836 5.937395 -0.068112\n-1.450072 -1.553351 6.277763\nLi Ti V O\n3 1 2 6\ndirect\n0.331349 0.166728 0.666660 Li\n0.000064 0.495426 0.004117 Li\n0.662613 0.837965 0.329174 Li\n0.331329 0.666720 0.666656 Ti\n0.665675 0.336314 0.335346 V\n0.996968 0.997091 0.997949 V\n0.493732 0.753506 0.991470 O\n0.160258 0.093814 0.324504 O\n0.168916 0.579904 0.341833 O\n0.829677 0.425097 0.663343 O\n0.502387 0.239597 0.008791 O\n0.832975 0.908341 0.669952 O\n",
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{
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"created_at": "2022-09-04T14:35:49.525453Z",
"updated_at": "2022-09-04T14:35:49.525480Z",
"structure_string": "Ba2 Fe2 Si8 O20\n1.0\n7.649498 -0.000013 -0.000022\n-0.000013 7.649516 -0.000014\n-0.000022 -0.000014 7.974351\nBa Fe Si O\n2 2 8 20\ndirect\n0.250000 0.750001 0.000001 Ba\n0.750000 0.250000 0.000000 Ba\n0.750000 0.750001 0.829142 Fe\n0.250001 0.250000 0.170859 Fe\n0.541245 0.958756 0.304057 Si\n0.458755 0.041245 0.695943 Si\n0.041244 0.458757 0.695945 Si\n0.041244 0.041244 0.695944 Si\n0.958757 0.958757 0.304056 Si\n0.458756 0.458757 0.695944 Si\n0.541245 0.541244 0.304057 Si\n0.958757 0.541244 0.304056 Si\n0.998710 0.750001 0.269702 O\n0.932391 0.932393 0.831563 O\n0.000001 0.000001 0.500000 O\n0.567611 0.567611 0.831562 O\n0.498712 0.250001 0.730301 O\n0.500000 0.000001 0.500000 O\n0.250001 0.498713 0.730300 O\n0.432391 0.432390 0.168437 O\n0.750000 0.501288 0.269701 O\n0.001291 0.250001 0.730300 O\n0.432391 0.067609 0.168438 O\n0.567610 0.932392 0.831562 O\n0.067610 0.432391 0.168438 O\n0.501289 0.750000 0.269700 O\n0.000000 0.500001 0.500001 O\n0.932391 0.567610 0.831563 O\n0.750001 0.998712 0.269701 O\n0.067610 0.067608 0.168436 O\n0.250000 0.001290 0.730300 O\n0.500000 0.500000 0.500000 O\n",
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"formula_full": "Ba2 Fe2 Si8 O20",
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{
"id": "jvasp-97786",
"created_at": "2022-09-04T14:35:59.086291Z",
"updated_at": "2022-09-04T14:35:59.086317Z",
"structure_string": "Ba2 Ti4 P8 O28\n1.0\n7.433082 0.039353 1.191646\n-0.068884 7.432867 1.191646\n0.003705 0.003760 9.824146\nBa Ti P O\n2 4 8 28\ndirect\n0.500000 -0.000000 0.500000 Ba\n0.000000 0.500000 0.000000 Ba\n0.444921 0.555079 0.250000 Ti\n0.000000 0.000000 0.000000 Ti\n0.000000 0.000000 0.500000 Ti\n0.555080 0.444921 0.750001 Ti\n0.823699 0.735327 0.299162 P\n0.735328 0.823699 0.799162 P\n0.264673 0.176301 0.200839 P\n0.631132 0.252609 0.061324 P\n0.252610 0.631132 0.561324 P\n0.368869 0.747391 0.938677 P\n0.747391 0.368868 0.438677 P\n0.176301 0.264673 0.700839 P\n0.560763 0.369485 0.393139 O\n0.128922 0.477657 0.663780 O\n0.522344 0.871079 0.836222 O\n0.842194 0.193628 0.412064 O\n0.806372 0.157806 0.087937 O\n0.157807 0.806372 0.587937 O\n0.193629 0.842194 0.912064 O\n0.951653 0.787792 0.162638 O\n0.369486 0.560763 0.893139 O\n0.212208 0.048348 0.337363 O\n0.048348 0.212208 0.837363 O\n0.787793 0.951652 0.662638 O\n0.622231 0.745717 0.290562 O\n0.254283 0.377769 0.209439 O\n0.377770 0.254283 0.709440 O\n0.745718 0.622231 0.790562 O\n0.860961 0.829557 0.417659 O\n0.170443 0.139039 0.082342 O\n0.139040 0.170443 0.582342 O\n0.829558 0.860961 0.917659 O\n0.871079 0.522343 0.336221 O\n0.477657 0.128921 0.163780 O\n0.399476 0.737302 0.089328 O\n0.262698 0.600524 0.410672 O\n0.600525 0.262698 0.910673 O\n0.737303 0.399476 0.589329 O\n0.439237 0.630515 0.606862 O\n0.630515 0.439237 0.106862 O\n",
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"formula_full": "Ba2 Ti4 P8 O28",
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]
}