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{
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"results": [
{
"id": "jvasp-9962",
"created_at": "2022-09-04T14:37:15.503513Z",
"updated_at": "2022-09-04T14:37:15.503542Z",
"structure_string": "V4 Zn2 O8\n1.0\n2.839429 -0.000000 0.000000\n-1.419714 4.818095 -0.000000\n-0.000000 -0.000000 9.984963\nV Zn O\n4 2 8\ndirect\n0.871174 0.742347 0.071715 V\n0.128828 0.257654 0.928285 V\n0.871174 0.742347 0.428285 V\n0.128828 0.257654 0.571715 V\n0.381934 0.763866 0.750000 Zn\n0.618068 0.236135 0.250000 Zn\n0.227784 0.455566 0.387231 O\n0.772219 0.544435 0.612768 O\n0.772219 0.544435 0.887231 O\n0.227784 0.455566 0.112768 O\n0.961824 0.923645 0.250000 O\n0.038178 0.076356 0.750000 O\n0.500000 0.000000 0.000000 O\n0.500000 0.000000 0.500000 O\n",
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{
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"created_at": "2022-09-04T14:38:52.423430Z",
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"structure_string": "Li4 Ti5 Co3 O16\n1.0\n5.733970 -0.027825 0.031761\n2.792439 5.008140 0.031761\n-0.000394 -0.000230 9.487742\nLi Ti Co O\n4 5 3 16\ndirect\n0.332817 0.332818 0.108759 Li\n0.011324 0.011324 0.007440 Li\n0.008111 0.008111 0.503805 Li\n0.663119 0.663120 0.598093 Li\n0.824497 0.824498 0.276348 Ti\n0.651032 0.159316 0.781123 Ti\n0.335269 0.335269 0.497820 Ti\n0.159316 0.651031 0.781123 Ti\n0.654294 0.654294 0.007654 Ti\n0.343541 0.833236 0.287616 Co\n0.174624 0.174623 0.788375 Co\n0.833235 0.343542 0.287616 Co\n0.832763 0.832764 0.904816 O\n0.827012 0.335409 0.905568 O\n0.665354 0.665355 0.396115 O\n0.517455 0.967977 0.159253 O\n0.967976 0.517456 0.159253 O\n0.169778 0.169778 0.396731 O\n0.031734 0.488911 0.652690 O\n0.481999 0.481999 0.664428 O\n0.171839 0.671593 0.403280 O\n0.006928 0.006928 0.194865 O\n0.004487 0.004487 0.693612 O\n0.335845 0.335845 0.901775 O\n0.521391 0.521392 0.170850 O\n0.671593 0.171840 0.403280 O\n0.488912 0.031734 0.652690 O\n0.335409 0.827012 0.905568 O\n",
"nsites": 28,
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"density_atomic": 0.10249192491531744,
"volume": 273.1922541520673,
"volume_molar": 5.8757221751622986,
"formula_full": "Li4 Ti5 Co3 O16",
"formula_reduced": "Li4Ti5Co3O16",
"formula_anonymous": "A3B4C5D16",
"energy_above_hull": 3.1336960845238093,
"spacegroup": 8
},
{
"id": "jvasp-85671",
"created_at": "2022-09-04T14:36:10.021168Z",
"updated_at": "2022-09-04T14:36:10.021195Z",
"structure_string": "Co2 H4 S2 O10\n1.0\n3.033659 3.837181 -1.628256\n-3.033659 3.837181 1.628256\n0.036055 0.000000 7.524113\nCo H S O\n2 4 2 10\ndirect\n0.500000 0.500000 0.500000 Co\n0.500000 0.500000 0.000000 Co\n0.421289 0.152835 0.796807 H\n0.152834 0.421290 0.703192 H\n0.578710 0.847165 0.203192 H\n0.847165 0.578711 0.296807 H\n0.842097 0.842098 0.749999 S\n0.157902 0.157902 0.250000 S\n0.376985 0.166236 0.157300 O\n0.166236 0.376985 0.342700 O\n0.623014 0.833765 0.842699 O\n0.833763 0.623015 0.657299 O\n0.122114 0.780450 0.906056 O\n0.877885 0.219551 0.093943 O\n0.780449 0.122115 0.593943 O\n0.362031 0.362032 0.749999 O\n0.219550 0.877885 0.406057 O\n0.637968 0.637969 0.250000 O\n",
"nsites": 18,
"nelements": 4,
"elements": [
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"H",
"S",
"O"
],
"chemical_system": "Co-H-O-S",
"density": 3.271697079518252,
"density_atomic": 0.10249261967405132,
"volume": 175.6224014689437,
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"formula_full": "Co2 H4 S2 O10",
"formula_reduced": "CoH2SO5",
"formula_anonymous": "ABC2D5",
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"spacegroup": 15
},
{
"id": "jvasp-103153",
"created_at": "2022-09-04T14:37:07.622009Z",
"updated_at": "2022-09-04T14:37:07.622038Z",
"structure_string": "Li4 Mn2 O4\n1.0\n4.269628 0.253098 2.010545\n0.989864 4.597696 0.466096\n0.194394 0.126608 5.125849\nLi Mn O\n4 2 4\ndirect\n0.948395 0.250001 0.603214 Li\n0.448394 0.750001 0.603215 Li\n0.551604 0.250001 0.396788 Li\n0.051603 0.750001 0.396788 Li\n0.749999 0.750001 0.000001 Mn\n0.250000 0.250000 0.000001 Mn\n0.145053 0.500001 0.709901 O\n0.645050 0.000005 0.709901 O\n0.354946 -0.000000 0.290101 O\n0.854949 0.499996 0.290102 O\n",
"nsites": 10,
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"elements": [
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"density": 3.431854376041821,
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"volume": 97.56453067515004,
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"spacegroup": 71
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{
"id": "jvasp-104116",
"created_at": "2022-09-04T14:36:51.718880Z",
"updated_at": "2022-09-04T14:36:51.718899Z",
"structure_string": "H12 C20 S2\n1.0\n3.872408 -0.201292 -0.178256\n-2.260916 5.974279 -0.880971\n0.050157 -0.142653 14.647069\nH C S\n12 20 2\ndirect\n0.232606 0.815177 0.004202 H\n0.900558 0.351625 0.403655 H\n0.580335 0.623125 0.692093 H\n0.508815 0.511892 0.353413 H\n0.723383 0.167726 0.096388 H\n0.392808 0.704323 0.496045 H\n0.116093 0.007539 0.146785 H\n0.845689 0.000448 0.969992 H\n0.045694 0.896487 0.808195 H\n0.779940 0.519091 0.530251 H\n0.014470 0.160133 0.260852 H\n0.608894 0.359144 0.239141 H\n0.381743 0.263376 0.705553 C\n0.812561 0.166683 0.393266 C\n0.026453 0.822755 0.137277 C\n0.543512 0.450219 0.661650 C\n0.879104 0.056362 0.311686 C\n0.094408 0.713143 0.055592 C\n0.648259 0.393180 0.573738 C\n0.636299 0.044915 0.462556 C\n0.848728 0.701735 0.206661 C\n0.568296 0.162013 0.547670 C\n0.811628 0.352691 0.106819 C\n0.988458 0.474524 0.037600 C\n0.530534 0.806309 0.444596 C\n0.744800 0.462968 0.188370 C\n0.598216 0.696655 0.362883 C\n0.243713 0.256178 0.794678 C\n0.056800 0.357478 0.952522 C\n0.082160 0.069349 0.838601 C\n0.977208 0.126352 0.926490 C\n0.775478 0.817622 0.293439 C\n0.265020 0.504564 0.864956 S\n0.360004 0.014936 0.635231 S\n",
"nsites": 34,
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"elements": [
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],
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"density": 1.5840943856870924,
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"volume": 331.7098977147505,
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"formula_full": "H12 C20 S2",
"formula_reduced": "H6C10S",
"formula_anonymous": "AB6C10",
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"spacegroup": 2
},
{
"id": "jvasp-47967",
"created_at": "2022-09-04T14:35:53.061096Z",
"updated_at": "2022-09-04T14:35:53.061120Z",
"structure_string": "Li1 V1 C2 O6\n1.0\n4.607225 -0.000000 -0.000000\n-2.303613 1.329991 5.307146\n2.303613 -3.989973 -0.000000\nLi V C O\n1 1 2 6\ndirect\n0.500001 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 V\n0.253978 0.761932 0.253977 C\n0.746024 0.238069 0.746022 C\n0.013845 0.240004 0.772034 O\n0.545875 0.759996 0.227965 O\n0.227966 0.759996 0.986155 O\n0.454126 0.240004 0.013845 O\n0.986157 0.759996 0.545874 O\n0.772036 0.240004 0.454125 O\n",
"nsites": 10,
"nelements": 4,
"elements": [
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"C",
"O"
],
"chemical_system": "C-Li-O-V",
"density": 3.0279964640704766,
"density_atomic": 0.1025013501029303,
"volume": 97.55969057927679,
"volume_molar": 5.875181891704507,
"formula_full": "Li1 V1 C2 O6",
"formula_reduced": "LiV(CO3)2",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 3.60845552,
"spacegroup": 155
},
{
"id": "jvasp-47757",
"created_at": "2022-09-04T14:38:15.458231Z",
"updated_at": "2022-09-04T14:38:15.458241Z",
"structure_string": "Li12 Mn2 O9\n1.0\n5.581025 -0.006024 -0.007302\n2.646840 5.018282 -0.001231\n0.397448 0.142185 8.006728\nLi Mn O\n12 2 9\ndirect\n0.698927 0.943935 0.919488 Li\n0.069128 0.332818 0.396341 Li\n0.621887 0.075905 0.403310 Li\n0.716323 0.297393 0.069138 Li\n0.035705 0.621186 0.086592 Li\n0.680546 0.375797 0.582564 Li\n0.294704 0.059949 0.077995 Li\n0.999718 0.028162 0.772438 Li\n0.027935 0.961289 0.260207 Li\n0.343602 0.936483 0.571128 Li\n0.949483 0.708873 0.583973 Li\n0.366264 0.677729 0.917930 Li\n0.621102 0.669974 0.273670 Mn\n0.303749 0.329751 0.757373 Mn\n0.638043 0.039098 0.669291 O\n0.918096 0.708756 0.349336 O\n0.343840 0.006914 0.322079 O\n0.020810 0.960659 0.008415 O\n0.649019 0.675361 0.036593 O\n0.283581 0.667198 0.683215 O\n0.745639 0.312264 0.325559 O\n0.385276 0.322319 0.979966 O\n0.044163 0.299812 0.634033 O\n",
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"elements": [
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"O"
],
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"density_atomic": 0.10250187011579562,
"volume": 224.38614996991828,
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"formula_full": "Li12 Mn2 O9",
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"formula_anonymous": "A2B9C12",
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"spacegroup": 1
},
{
"id": "jvasp-74964",
"created_at": "2022-09-04T14:36:10.631050Z",
"updated_at": "2022-09-04T14:36:10.631079Z",
"structure_string": "Be2 Co1 Si1\n1.0\n2.865468 0.000000 0.000000\n0.000000 2.865468 -0.000000\n0.000000 -0.000000 4.752629\nBe Co Si\n2 1 1\ndirect\n0.000000 0.000000 0.019461 Be\n0.500000 0.500000 0.238645 Be\n0.000000 0.000000 0.498458 Co\n0.500000 0.500000 0.743437 Si\n",
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],
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"formula_full": "Be2 Co1 Si1",
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"spacegroup": 99
},
{
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"created_at": "2022-09-04T14:36:35.274251Z",
"updated_at": "2022-09-04T14:36:35.274275Z",
"structure_string": "V4 O6\n1.0\n4.863717 -0.033485 -0.064459\n-2.402852 4.229160 0.039604\n-2.378057 -1.396295 4.790350\nV O\n4 6\ndirect\n0.318109 0.160734 0.475259 V\n0.681750 0.342515 0.020648 V\n0.681738 0.842508 0.520648 V\n0.318097 0.660726 0.975259 V\n0.175733 0.927437 0.747964 O\n0.824118 0.075810 0.247949 O\n0.499878 0.427428 0.247915 O\n0.499972 0.575817 0.747997 O\n0.824084 0.251639 0.747904 O\n0.175768 0.751607 0.248007 O\n",
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"formula_full": "V4 O6",
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},
{
"id": "jvasp-35370",
"created_at": "2022-09-04T14:37:37.645195Z",
"updated_at": "2022-09-04T14:37:37.645213Z",
"structure_string": "Np1 B6\n1.0\n4.087396 -0.000000 0.000000\n-0.000000 4.087396 -0.000000\n-0.000000 -0.000000 4.087396\nNp B\n1 6\ndirect\n0.000000 0.000000 0.000000 Np\n0.197723 0.500001 0.500001 B\n0.802278 0.500001 0.500001 B\n0.500001 0.197723 0.500001 B\n0.500001 0.802278 0.500001 B\n0.500001 0.500001 0.197723 B\n0.500001 0.500001 0.802278 B\n",
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},
{
"id": "jvasp-43905",
"created_at": "2022-09-04T14:36:56.688378Z",
"updated_at": "2022-09-04T14:36:56.688387Z",
"structure_string": "Mn6 O10 F2\n1.0\n-4.564340 4.564340 2.868660\n-0.101755 4.501123 -2.925922\n-4.501123 0.101755 -2.925922\nMn O F\n6 10 2\ndirect\n0.833333 0.666667 0.666667 Mn\n0.678158 0.338011 0.338011 Mn\n0.333333 0.666667 0.666667 Mn\n0.154617 0.323455 0.323455 Mn\n0.512051 0.009878 0.009878 Mn\n0.988509 0.995322 0.995322 Mn\n0.000132 0.692528 0.305166 O\n0.000132 0.305166 0.692528 O\n0.666535 0.640804 0.028168 O\n0.333333 0.969440 0.363893 O\n0.035681 0.769427 0.769427 O\n0.630987 0.563906 0.563906 O\n0.962703 0.227670 0.227670 O\n0.333333 0.363893 0.969440 O\n0.666535 0.028168 0.640804 O\n0.703964 0.105664 0.105664 O\n0.296792 0.915069 0.915069 F\n0.369876 0.418264 0.418264 F\n",
"nsites": 18,
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],
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"density": 4.989478504871987,
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"volume": 175.59592406102342,
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"formula_full": "Mn6 O10 F2",
"formula_reduced": "Mn3O5F",
"formula_anonymous": "AB3C5",
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"spacegroup": 12
},
{
"id": "jvasp-41989",
"created_at": "2022-09-04T14:37:35.306693Z",
"updated_at": "2022-09-04T14:37:35.306723Z",
"structure_string": "Be3 Ir1\n1.0\n-1.640779 1.640779 3.623541\n1.640779 -1.640779 3.623541\n1.640779 1.640779 -3.623541\nBe Ir\n3 1\ndirect\n0.750002 0.250000 0.500002 Be\n0.250000 0.750002 0.500002 Be\n0.499999 0.499999 0.000000 Be\n0.000000 0.000000 0.000000 Ir\n",
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"elements": [
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],
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"volume": 39.020546618372656,
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"formula_full": "Be3 Ir1",
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"formula_anonymous": "AB3",
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}
]
}