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{
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{
"id": "jvasp-112821",
"created_at": "2022-09-04T14:38:44.035837Z",
"updated_at": "2022-09-04T14:38:44.035861Z",
"structure_string": "Li5 Mn3 Ni2 O10\n1.0\n4.856383 0.006340 -1.130632\n-1.184420 4.658656 -1.494151\n-0.036924 0.018024 7.735273\nLi Mn Ni O\n5 3 2 10\ndirect\n0.199941 0.924963 0.423195 Li\n0.388773 0.285468 0.774724 Li\n0.499999 0.500002 0.499999 Li\n0.611230 0.714532 0.225278 Li\n0.800055 0.075043 0.576805 Li\n0.000002 0.499998 -0.000001 Mn\n0.689100 0.897839 0.891478 Mn\n0.310900 0.102162 0.108524 Mn\n0.900637 0.309024 0.313939 Ni\n0.099362 0.690977 0.686060 Ni\n0.638993 0.267021 0.040985 O\n0.042351 0.115184 0.871628 O\n0.361010 0.732974 0.959015 O\n0.143969 0.307613 0.550868 O\n0.232445 0.461281 0.222641 O\n0.465955 0.900566 0.669904 O\n0.534049 0.099436 0.330096 O\n0.767554 0.538714 0.777358 O\n0.856027 0.692392 0.449129 O\n0.957651 0.884811 0.128373 O\n",
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"formula_full": "Li5 Mn3 Ni2 O10",
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{
"id": "jvasp-112559",
"created_at": "2022-09-04T14:38:42.182878Z",
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"structure_string": "Th2 B8 O16\n1.0\n7.645317 -0.005614 3.378387\n6.482821 4.052645 3.378387\n-0.016916 -0.004846 7.326590\nTh B O\n2 8 16\ndirect\n0.192642 0.807357 0.750001 Th\n0.807357 0.192644 0.250000 Th\n0.452724 0.829556 0.008693 B\n0.547275 0.170445 0.991307 B\n0.829554 0.452726 0.508693 B\n0.170445 0.547276 0.491307 B\n0.000437 0.607650 0.203539 B\n0.607649 0.000437 0.703539 B\n0.999562 0.392351 0.796462 B\n0.392349 0.999564 0.296462 B\n0.935447 0.329215 0.703782 O\n0.708725 0.187468 0.986911 O\n0.812532 0.291275 0.513090 O\n0.329213 0.935448 0.203782 O\n0.064552 0.670786 0.296219 O\n0.670785 0.064553 0.796219 O\n0.506509 0.808332 0.491053 O\n0.070589 0.361724 0.332804 O\n0.493490 0.191669 0.508948 O\n0.808330 0.506510 0.991053 O\n0.638275 0.929412 0.167197 O\n0.187467 0.708726 0.486911 O\n0.361724 0.070589 0.832804 O\n0.929410 0.638277 0.667197 O\n0.191668 0.493491 0.008948 O\n0.291274 0.812533 0.013090 O\n",
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"elements": [
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],
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"density_atomic": 0.11427422187862483,
"volume": 227.52287937357934,
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"formula_full": "Th2 B8 O16",
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"formula_anonymous": "AB4C8",
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"spacegroup": 15
},
{
"id": "jvasp-46471",
"created_at": "2022-09-04T14:38:09.640919Z",
"updated_at": "2022-09-04T14:38:09.640943Z",
"structure_string": "Li4 Cr3 Ni1 O8\n1.0\n1.462785 0.844538 4.745281\n5.838006 0.000369 0.003953\n-2.918684 5.055300 0.000001\nLi Cr Ni O\n4 3 1 8\ndirect\n0.998599 0.004721 0.502361 Li\n0.001400 0.995281 0.997639 Li\n-0.000000 0.500001 0.508016 Li\n-0.000001 0.500001 0.991984 Li\n0.500000 0.000000 0.750000 Cr\n0.500000 -0.000000 0.250000 Cr\n0.500000 0.500000 0.250000 Cr\n0.499999 0.500001 0.750000 Ni\n0.270439 0.230270 0.615135 O\n0.726683 0.250883 0.885540 O\n0.273808 0.242286 0.121143 O\n0.726682 0.250884 0.365344 O\n0.273316 0.749118 0.614461 O\n0.729560 0.769732 0.884866 O\n0.273317 0.749117 0.134656 O\n0.726191 0.757715 0.378857 O\n",
"nsites": 16,
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"elements": [
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],
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"density_atomic": 0.11427510337070543,
"volume": 140.01299957783823,
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"formula_full": "Li4 Cr3 Ni1 O8",
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"formula_anonymous": "AB3C4D8",
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"spacegroup": 12
},
{
"id": "jvasp-58273",
"created_at": "2022-09-04T14:37:19.577673Z",
"updated_at": "2022-09-04T14:37:19.577701Z",
"structure_string": "Ti1 Be12\n1.0\n2.117151 -3.667013 0.000000\n2.117151 3.667013 -0.000000\n-0.000000 0.000000 7.326035\nTi Be\n1 12\ndirect\n0.000000 0.000000 0.000000 Ti\n0.333333 0.666667 0.000000 Be\n0.666667 0.333333 0.000000 Be\n0.333333 0.666667 0.500000 Be\n0.666667 0.333333 0.500000 Be\n0.000000 0.000000 0.654127 Be\n0.000000 0.000000 0.345873 Be\n0.500000 0.500000 0.759145 Be\n0.500000 0.000000 0.759145 Be\n0.000000 0.500000 0.759145 Be\n0.500000 0.500000 0.240856 Be\n0.500000 0.000000 0.240856 Be\n0.000000 0.500000 0.240856 Be\n",
"nsites": 13,
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"elements": [
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"volume": 113.75310720935467,
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"formula_full": "Ti1 Be12",
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"spacegroup": 191
},
{
"id": "jvasp-116153",
"created_at": "2022-09-04T14:38:30.453026Z",
"updated_at": "2022-09-04T14:38:30.453057Z",
"structure_string": "Mg1 H1 N1\n1.0\n-0.000000 2.358827 2.358827\n2.358827 0.000000 2.358827\n2.358827 2.358827 0.000000\nMg H N\n1 1 1\ndirect\n0.750000 0.750000 0.750000 Mg\n0.250000 0.250000 0.250000 H\n0.000000 0.000000 0.000000 N\n",
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"elements": [
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],
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"density": 2.4873698395392694,
"density_atomic": 0.11428861989372702,
"volume": 26.249332635126706,
"volume_molar": 5.269239199493159,
"formula_full": "Mg1 H1 N1",
"formula_reduced": "MgHN",
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"spacegroup": 216
},
{
"id": "jvasp-9958",
"created_at": "2022-09-04T14:37:18.780283Z",
"updated_at": "2022-09-04T14:37:18.780307Z",
"structure_string": "Mg2 Co4 O8\n1.0\n2.833198 0.000000 0.000000\n-1.416599 4.617524 -0.000000\n0.000000 -0.000000 9.362190\nMg Co O\n2 4 8\ndirect\n0.390716 0.781433 0.750000 Mg\n0.609284 0.218566 0.250000 Mg\n0.863959 0.727917 0.071075 Co\n0.136041 0.272082 0.928925 Co\n0.863959 0.727917 0.428925 Co\n0.136041 0.272082 0.571075 Co\n0.230865 0.461732 0.389089 O\n0.769135 0.538267 0.610911 O\n0.769135 0.538267 0.889089 O\n0.230865 0.461732 0.110911 O\n0.957365 0.914730 0.250000 O\n0.042635 0.085269 0.750000 O\n0.500000 0.000000 0.000000 O\n0.500000 0.000000 0.500000 O\n",
"nsites": 14,
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"elements": [
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],
"chemical_system": "Co-Mg-O",
"density": 5.590348698884614,
"density_atomic": 0.1143048076321281,
"volume": 122.47953773787697,
"volume_molar": 5.268492974837336,
"formula_full": "Mg2 Co4 O8",
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"formula_anonymous": "AB2C4",
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"spacegroup": 63
},
{
"id": "jvasp-99739",
"created_at": "2022-09-04T14:36:34.868512Z",
"updated_at": "2022-09-04T14:36:34.868537Z",
"structure_string": "Al2 Co2 O6\n1.0\n4.257560 -0.010760 2.896286\n1.527007 3.974316 2.896286\n-0.015703 -0.010760 5.149277\nAl Co O\n2 2 6\ndirect\n0.854027 0.854027 0.854027 Al\n0.145974 0.145974 0.145974 Al\n0.344978 0.344977 0.344977 Co\n0.655024 0.655023 0.655023 Co\n0.446750 0.751526 0.054954 O\n0.248475 0.945047 0.553251 O\n0.054955 0.446750 0.751526 O\n0.945046 0.553251 0.248475 O\n0.751526 0.054954 0.446750 O\n0.553251 0.248475 0.945046 O\n",
"nsites": 10,
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"elements": [
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],
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"density": 5.083776541120132,
"density_atomic": 0.11431016075355147,
"volume": 87.48128717585863,
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"formula_full": "Al2 Co2 O6",
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"spacegroup": 148
},
{
"id": "jvasp-54720",
"created_at": "2022-09-04T14:36:57.855418Z",
"updated_at": "2022-09-04T14:36:57.855437Z",
"structure_string": "Ga4 H4 O8\n1.0\n4.496189 3.364691 0.000000\n0.000000 3.364691 4.625671\n4.496189 0.000000 4.625671\nGa H O\n4 4 8\ndirect\n0.097364 0.095643 0.596726 Ga\n0.710267 0.596726 0.095643 Ga\n0.904357 0.902636 0.289733 Ga\n0.403274 0.289733 0.902636 Ga\n0.550266 0.009214 0.642638 H\n0.357362 0.702117 0.449735 H\n-0.009214 0.449734 0.702117 H\n0.297883 0.642638 0.009214 H\n0.027262 0.836438 -0.008875 O\n0.645175 -0.008876 0.836439 O\n0.008875 0.354825 0.972738 O\n0.163561 0.972738 0.354825 O\n0.527025 0.021949 0.490085 O\n0.509915 0.539058 0.472976 O\n-0.021949 0.472975 0.539058 O\n0.460942 0.490085 0.021949 O\n",
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"elements": [
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],
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"density": 4.875406100305212,
"density_atomic": 0.1143208648570394,
"volume": 139.95695378974196,
"volume_molar": 5.2677529753915096,
"formula_full": "Ga4 H4 O8",
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"spacegroup": 43
},
{
"id": "jvasp-48971",
"created_at": "2022-09-04T14:35:41.427923Z",
"updated_at": "2022-09-04T14:35:41.427947Z",
"structure_string": "Li4 Mn1 O2 F3\n1.0\n3.879225 0.003388 0.000560\n1.935556 4.645786 0.032704\n1.938572 0.260521 4.857501\nLi Mn O F\n4 1 2 3\ndirect\n0.190593 0.200438 0.413669 Li\n0.606656 0.601625 0.180368 Li\n0.416931 0.387088 0.774359 Li\n0.801178 0.771246 0.621704 Li\n0.986007 0.030288 0.993008 Mn\n0.496507 0.996758 0.005545 O\n0.901439 0.380261 0.812161 O\n0.687369 0.213912 0.406644 F\n0.074158 0.632258 0.214733 F\n0.301127 0.795068 0.597975 F\n",
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"formula_full": "Li4 Mn1 O2 F3",
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},
{
"id": "jvasp-122928",
"created_at": "2022-09-04T14:38:53.202151Z",
"updated_at": "2022-09-04T14:38:53.202181Z",
"structure_string": "V1 C1\n1.0\n2.595883 0.000000 0.000000\n0.000000 2.595883 0.000000\n-0.000000 -0.000000 2.595883\nV C\n1 1\ndirect\n0.499999 0.499999 0.499999 V\n0.000000 0.000000 0.000000 C\n",
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},
{
"id": "jvasp-103867",
"created_at": "2022-09-04T14:36:43.818300Z",
"updated_at": "2022-09-04T14:36:43.818317Z",
"structure_string": "Sn1 H24 C13 O4\n1.0\n4.901474 -0.021617 -0.528824\n-0.650597 6.813488 -2.101729\n-0.021207 -0.200466 11.070327\nSn H C O\n1 24 13 4\ndirect\n0.417155 0.594667 0.888376 Sn\n0.968391 0.806127 0.539257 H\n0.309699 0.539322 0.635295 H\n0.173618 0.763429 0.724450 H\n0.475477 0.685977 0.144143 H\n0.121630 0.602999 0.079237 H\n0.884413 0.866861 0.398214 H\n0.999245 0.525169 0.705517 H\n0.524252 0.079229 0.515982 H\n0.874183 0.166936 0.574524 H\n0.875544 0.037167 0.750678 H\n0.538103 0.910204 0.693064 H\n0.367469 0.425476 0.071372 H\n0.006656 0.181766 0.366616 H\n0.705045 0.095811 0.255569 H\n0.419750 0.710681 0.511901 H\n0.439122 0.690946 0.351379 H\n0.014073 0.510577 0.330296 H\n0.147383 0.992034 0.163694 H\n0.711472 0.428721 0.220663 H\n0.086382 0.116550 0.972431 H\n0.826200 0.259332 0.042080 H\n0.764246 0.468211 0.506036 H\n0.464867 0.367793 0.396206 H\n0.258259 0.242292 0.193923 H\n0.560436 0.683184 0.439208 C\n0.648440 0.474773 0.416642 C\n0.822780 0.410623 0.307428 C\n0.930856 0.127066 0.037199 C\n0.073837 0.136387 0.170695 C\n0.895321 0.197606 0.278852 C\n0.725339 0.948423 0.982487 C\n0.715140 0.046132 0.563987 C\n0.799792 0.848429 0.482384 C\n0.547997 0.220890 0.772038 C\n0.197882 0.609066 0.715050 C\n0.334874 0.574125 0.069345 C\n0.673702 0.040921 0.699356 C\n0.709878 0.385333 0.822979 O\n0.814412 0.775604 0.938932 O\n0.469803 0.957884 0.979684 O\n0.295643 0.221102 0.780586 O\n",
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"formula_full": "Sn1 H24 C13 O4",
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{
"id": "jvasp-121011",
"created_at": "2022-09-04T14:38:51.630060Z",
"updated_at": "2022-09-04T14:38:51.630085Z",
"structure_string": "P1 H4 F1\n1.0\n3.743882 -0.000000 0.000000\n-0.000000 3.743882 -0.000000\n0.000000 0.000000 3.743882\nP H F\n1 4 1\ndirect\n0.000000 0.000000 0.000000 P\n0.219983 0.219983 0.780016 H\n0.219983 0.780016 0.219983 H\n0.780016 0.219983 0.219983 H\n0.780016 0.780016 0.780016 H\n0.499999 0.499999 0.499999 F\n",
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]
}