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{
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{
"id": "jvasp-106738",
"created_at": "2022-09-04T14:36:53.939836Z",
"updated_at": "2022-09-04T14:36:53.939864Z",
"structure_string": "Sr2 Hf1 Ti1 O6\n1.0\n4.896655 -0.006996 2.846223\n1.620657 4.620687 2.846223\n-0.004834 -0.003422 5.701954\nSr Hf Ti O\n2 1 1 6\ndirect\n0.750578 0.750577 0.245384 Sr\n0.249424 0.249423 0.754613 Sr\n0.000000 0.000000 0.499999 Hf\n0.500001 0.500000 -0.000001 Ti\n0.285968 0.774981 0.213164 O\n0.225020 0.714034 0.786832 O\n0.714035 0.225019 0.786833 O\n0.774982 0.285967 0.213164 O\n0.256223 0.256222 0.301579 O\n0.743780 0.743778 0.698418 O\n",
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{
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"updated_at": "2022-09-04T14:36:54.143056Z",
"structure_string": "Co2 Ni1 O6\n1.0\n5.443671 -2.814512 -0.069151\n-0.001295 -1.475687 2.411749\n-3.001251 -3.836961 -2.341796\nCo Ni O\n2 1 6\ndirect\n-0.001557 0.997896 -0.000038 Co\n0.663938 0.665163 0.662529 Co\n0.331191 0.331499 0.331247 Ni\n0.012763 0.490234 0.230366 O\n0.347225 0.823001 0.564182 O\n0.683182 0.155067 0.892127 O\n0.315155 0.840014 0.098312 O\n0.649617 0.172813 0.432124 O\n0.979200 0.508004 0.770365 O\n",
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{
"id": "jvasp-100796",
"created_at": "2022-09-04T14:36:55.963688Z",
"updated_at": "2022-09-04T14:36:55.963700Z",
"structure_string": "Tb2 Ni2 Ge2\n1.0\n4.319673 0.001089 3.415181\n2.348558 3.625445 3.415181\n-0.020767 -0.011294 6.910861\nTb Ni Ge\n2 2 2\ndirect\n0.448183 0.448186 0.812404 Tb\n0.551815 0.551817 0.187596 Tb\n0.167802 0.167804 0.782197 Ni\n0.832196 0.832199 0.217803 Ni\n0.830056 0.830060 0.601227 Ge\n0.169941 0.169943 0.398772 Ge\n",
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"formula_full": "Tb2 Ni2 Ge2",
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"formula_anonymous": "ABC",
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"spacegroup": 12
},
{
"id": "jvasp-50784",
"created_at": "2022-09-04T14:36:54.191622Z",
"updated_at": "2022-09-04T14:36:54.191649Z",
"structure_string": "Y2 Bi2 O7\n1.0\n3.676153 4.713227 0.046549\n-3.676153 4.713227 -0.046549\n-0.946898 0.000000 5.765017\nY Bi O\n2 2 7\ndirect\n0.695253 0.695253 0.000000 Y\n0.304748 0.304748 0.000000 Y\n0.262094 0.737907 0.404086 Bi\n0.737907 0.262094 0.595915 Bi\n0.053427 0.579793 0.187672 O\n0.420208 0.946574 0.187672 O\n0.457278 0.542723 0.750400 O\n-0.000000 0.000000 0.500000 O\n0.542723 0.457278 0.249601 O\n0.946574 0.420208 0.812328 O\n0.579793 0.053427 0.812328 O\n",
"nsites": 11,
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"elements": [
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],
"chemical_system": "Bi-O-Y",
"density": 5.870774220311164,
"density_atomic": 0.05494749003426965,
"volume": 200.19112780473722,
"volume_molar": 10.95981045948434,
"formula_full": "Y2 Bi2 O7",
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"formula_anonymous": "A2B2C7",
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{
"id": "jvasp-105363",
"created_at": "2022-09-04T14:36:54.528279Z",
"updated_at": "2022-09-04T14:36:54.528310Z",
"structure_string": "Tm2 Ni2 Ge2\n1.0\n4.269355 0.000739 3.353833\n2.318757 3.584795 3.353833\n-0.021053 -0.011458 6.763135\nTm Ni Ge\n2 2 2\ndirect\n0.551874 0.551872 0.687603 Tm\n0.448127 0.448126 0.312396 Tm\n0.167103 0.167103 0.284073 Ni\n0.832898 0.832896 0.715927 Ni\n0.830465 0.830465 0.102209 Ge\n0.169536 0.169534 0.897791 Ge\n",
"nsites": 6,
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"elements": [
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],
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"density": 9.604776917640242,
"density_atomic": 0.057789768186868894,
"volume": 103.82460750834665,
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"formula_full": "Tm2 Ni2 Ge2",
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"spacegroup": 12
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{
"id": "jvasp-12941",
"created_at": "2022-09-04T14:36:55.249574Z",
"updated_at": "2022-09-04T14:36:55.249590Z",
"structure_string": "Zr2 Te4 Br10\n1.0\n7.897536 0.050234 -3.776833\n-2.998642 7.577999 -3.196894\n-0.117528 -0.052984 9.239114\nZr Te Br\n2 4 10\ndirect\n0.815248 0.815247 0.000001 Zr\n0.184753 0.184753 0.000000 Zr\n0.833008 0.333008 0.500000 Te\n0.166992 0.666992 0.500000 Te\n0.798456 0.568126 0.366582 Te\n0.201545 0.431874 0.633418 Te\n0.410354 0.149336 0.898908 Br\n0.250428 0.511445 0.101092 Br\n0.589647 0.850664 0.101092 Br\n0.749573 0.488555 0.898909 Br\n0.411406 0.252172 0.340575 Br\n0.911598 0.070831 0.659426 Br\n0.084615 0.834205 0.918820 Br\n0.915385 0.165795 0.081181 Br\n0.088403 0.929169 0.340575 Br\n0.588595 0.747828 0.659426 Br\n",
"nsites": 16,
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"elements": [
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"Te",
"Br"
],
"chemical_system": "Br-Te-Zr",
"density": 4.512068628342996,
"density_atomic": 0.029141396574597363,
"volume": 549.0471247334538,
"volume_molar": 20.665244181363352,
"formula_full": "Zr2 Te4 Br10",
"formula_reduced": "ZrTe2Br5",
"formula_anonymous": "AB2C5",
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"spacegroup": 12
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{
"id": "jvasp-105102",
"created_at": "2022-09-04T14:36:56.118966Z",
"updated_at": "2022-09-04T14:36:56.118982Z",
"structure_string": "Tb2 O2 F2\n1.0\n6.278770 0.128645 1.679435\n4.697318 4.168297 1.679435\n0.199862 0.078242 4.316283\nTb O F\n2 2 2\ndirect\n0.386333 0.386333 0.353382 Tb\n0.613667 0.613666 0.646615 Tb\n0.424434 0.424433 0.818984 O\n0.575566 0.575566 0.181014 O\n0.176464 0.176464 0.584585 F\n0.823537 0.823535 0.415413 F\n",
"nsites": 6,
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"elements": [
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"F"
],
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"density": 5.919821772064698,
"density_atomic": 0.05515071213962624,
"volume": 108.79279282576935,
"volume_molar": 10.919425201171688,
"formula_full": "Tb2 O2 F2",
"formula_reduced": "TbOF",
"formula_anonymous": "ABC",
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"spacegroup": 12
},
{
"id": "jvasp-107510",
"created_at": "2022-09-04T14:36:54.920535Z",
"updated_at": "2022-09-04T14:36:54.920558Z",
"structure_string": "Tm2 Al2 Ga2\n1.0\n4.573409 0.043352 3.349393\n2.576209 3.779034 3.349393\n-0.045753 -0.024461 6.923995\nTm Al Ga\n2 2 2\ndirect\n0.561013 0.561011 0.184906 Tm\n0.438989 0.438987 0.815094 Tm\n0.161364 0.161363 0.401413 Al\n0.838638 0.838635 0.598586 Al\n0.839012 0.839010 0.202785 Ga\n0.160989 0.160989 0.797215 Ga\n",
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"elements": [
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],
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"density_atomic": 0.05015435740873684,
"volume": 119.6306823573181,
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"spacegroup": 12
},
{
"id": "jvasp-19082",
"created_at": "2022-09-04T14:36:55.097109Z",
"updated_at": "2022-09-04T14:36:55.097124Z",
"structure_string": "Ba3 Ti6 O15\n1.0\n3.916574 0.000000 0.000000\n-1.958287 8.302396 -1.917749\n0.000000 -0.003330 9.577577\nBa Ti O\n3 6 15\ndirect\n0.369246 0.738493 0.016678 Ba\n0.500000 -0.000000 0.500000 Ba\n0.630753 0.261507 0.983322 Ba\n0.038579 0.077158 0.209715 Ti\n0.961420 0.922843 0.790286 Ti\n0.205902 0.411805 0.373319 Ti\n0.794096 0.588195 0.626681 Ti\n0.832975 0.665953 0.304059 Ti\n0.167023 0.334048 0.695941 Ti\n0.847431 0.694865 0.814041 O\n0.152568 0.305135 0.185959 O\n0.892369 0.784741 0.574241 O\n0.000000 0.000000 0.000000 O\n0.534737 0.069475 0.208800 O\n0.675135 0.350272 0.661196 O\n0.324863 0.649728 0.338804 O\n0.734984 0.469970 0.399462 O\n0.265015 0.530031 0.600539 O\n0.788322 0.576647 0.121837 O\n0.211676 0.423354 0.878163 O\n0.941723 0.883449 0.287751 O\n0.058276 0.116552 0.712249 O\n0.465262 0.930526 0.791200 O\n0.107629 0.215260 0.425759 O\n",
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"formula_full": "Ba3 Ti6 O15",
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{
"id": "jvasp-44062",
"created_at": "2022-09-04T14:36:55.115577Z",
"updated_at": "2022-09-04T14:36:55.115587Z",
"structure_string": "Li2 Co3 Ni1 O8\n1.0\n2.801688 -4.889726 0.006434\n2.833784 4.908256 -0.000000\n2.829263 1.638696 4.733257\nLi Co Ni O\n2 3 1 8\ndirect\n0.500000 0.000000 0.500000 Li\n0.499999 0.500000 0.500000 Li\n-0.000001 0.500000 0.000000 Co\n0.500000 0.000000 -0.000000 Co\n0.500000 0.500000 -0.000000 Co\n0.000000 0.000000 0.000000 Ni\n0.269317 0.032717 0.203883 O\n0.268203 0.532594 0.203016 O\n0.759450 0.024960 0.209859 O\n0.759449 0.524629 0.209859 O\n0.240550 0.475370 0.790140 O\n0.240549 0.975039 0.790140 O\n0.731796 0.467406 0.796983 O\n0.730682 0.967283 0.796117 O\n",
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{
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"created_at": "2022-09-04T14:36:55.855550Z",
"updated_at": "2022-09-04T14:36:55.855572Z",
"structure_string": "Ba2 Hg2 Pb2\n1.0\n5.170268 0.045947 4.223760\n2.367287 4.596709 4.223760\n-0.025720 -0.015842 8.518529\nBa Hg Pb\n2 2 2\ndirect\n0.457849 0.457849 0.298783 Ba\n0.542152 0.542152 0.701216 Ba\n0.836886 0.836886 0.701546 Hg\n0.163115 0.163115 0.298454 Hg\n0.162090 0.162090 0.909761 Pb\n0.837910 0.837911 0.090239 Pb\n",
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],
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},
{
"id": "jvasp-47638",
"created_at": "2022-09-04T14:36:55.509593Z",
"updated_at": "2022-09-04T14:36:55.509616Z",
"structure_string": "Li3 Cr1 Co2 O6\n1.0\n2.821266 0.004722 -0.002137\n-0.009592 5.765965 0.026837\n-1.403437 -1.514530 6.077420\nLi Cr Co O\n3 1 2 6\ndirect\n0.001622 0.495364 0.007761 Li\n0.331454 0.165199 0.667307 Li\n0.661312 0.835049 0.326854 Li\n0.331472 0.665190 0.667291 Cr\n0.998132 0.000154 0.000621 Co\n0.664790 0.330229 0.333961 Co\n0.492532 0.764608 0.989421 O\n0.826438 0.420759 0.657222 O\n0.156238 0.097688 0.316841 O\n0.836503 0.909628 0.677357 O\n0.170392 0.565776 0.345161 O\n0.506678 0.232693 0.017738 O\n",
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],
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"formula_full": "Li3 Cr1 Co2 O6",
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}
]
}