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{
"id": "jvasp-102417",
"created_at": "2022-09-04T14:36:41.588923Z",
"updated_at": "2022-09-04T14:36:41.588938Z",
"structure_string": "Rb2 Tl1 As1 Cl6\n1.0\n6.664411 -0.000000 3.847700\n2.221470 6.283267 3.847700\n-0.000000 -0.000000 7.695399\nRb Tl As Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Tl\n0.000000 0.000000 0.000000 As\n0.769841 0.230159 0.230159 Cl\n0.230159 0.230159 0.769841 Cl\n0.230159 0.769841 0.769841 Cl\n0.230159 0.769841 0.230159 Cl\n0.769841 0.230159 0.769841 Cl\n0.769841 0.769841 0.230159 Cl\n",
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{
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"structure_string": "Tl2 B2 Se6\n1.0\n6.046166 0.000705 -1.465133\n-3.508870 5.733929 -2.282681\n0.000468 -0.003187 7.117393\nTl B Se\n2 2 6\ndirect\n0.936022 0.460254 0.350992 Tl\n0.084936 0.109269 0.648844 Tl\n0.350298 0.771966 0.047051 B\n0.803293 0.724963 0.952978 B\n0.583123 0.693801 0.664714 Se\n0.418507 0.029024 0.335371 Se\n0.094740 0.078746 0.129975 Se\n0.464602 0.948772 0.870060 Se\n0.960406 0.518383 0.895530 Se\n0.564953 0.622896 0.104485 Se\n",
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{
"id": "jvasp-107269",
"created_at": "2022-09-04T14:36:58.625352Z",
"updated_at": "2022-09-04T14:36:58.625379Z",
"structure_string": "Zn1 Ni4 O5\n1.0\n4.536301 -0.001946 2.420130\n3.562779 2.807960 2.420130\n-0.007445 -0.002579 7.271710\nZn Ni O\n1 4 5\ndirect\n0.000000 0.000000 0.000000 Zn\n0.599753 0.599751 0.596945 Ni\n0.199367 0.199366 0.202387 Ni\n0.800635 0.800632 0.797613 Ni\n0.400249 0.400247 0.403055 Ni\n0.000001 -0.000000 0.500000 O\n0.600778 0.600776 0.104853 O\n0.202484 0.202482 0.695860 O\n0.797518 0.797516 0.304140 O\n0.399225 0.399222 0.895147 O\n",
"nsites": 10,
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],
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"density_atomic": 0.1078372238285421,
"volume": 92.73235757533683,
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"formula_full": "Zn1 Ni4 O5",
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"formula_anonymous": "AB4C5",
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"spacegroup": 12
},
{
"id": "jvasp-101518",
"created_at": "2022-09-04T14:36:41.637211Z",
"updated_at": "2022-09-04T14:36:41.637235Z",
"structure_string": "Na2 Li1 Ce1 Cl6\n1.0\n6.346329 -0.000000 3.664055\n2.115443 5.983376 3.664055\n-0.000000 -0.000000 7.328109\nNa Li Ce Cl\n2 1 1 6\ndirect\n0.750000 0.750001 0.749999 Na\n0.250000 0.250000 0.250000 Na\n0.500000 0.500000 0.499999 Li\n0.000000 0.000000 0.000000 Ce\n0.738772 0.261228 0.261227 Cl\n0.261228 0.261228 0.738772 Cl\n0.261227 0.738773 0.738772 Cl\n0.261227 0.738773 0.261227 Cl\n0.738772 0.261228 0.738772 Cl\n0.738772 0.738773 0.261227 Cl\n",
"nsites": 10,
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"elements": [
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"density_atomic": 0.035936783379076936,
"volume": 278.26641840800323,
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"formula_full": "Na2 Li1 Ce1 Cl6",
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{
"id": "jvasp-106707",
"created_at": "2022-09-04T14:36:58.637029Z",
"updated_at": "2022-09-04T14:36:58.637055Z",
"structure_string": "Tl2 Co3 Ni1 Se4\n1.0\n7.369977 -0.006625 0.000000\n-5.369448 5.048330 0.000000\n-0.000000 -0.000000 5.423084\nTl Co Ni Se\n2 3 1 4\ndirect\n0.500000 -0.000000 0.249732 Tl\n-0.000000 0.500000 0.750267 Tl\n0.500000 0.499999 0.500000 Co\n0.500000 0.499999 -0.000000 Co\n0.000000 0.000000 0.500000 Co\n0.000000 0.000000 0.000000 Ni\n0.645259 0.846635 0.745868 Se\n0.153364 0.354740 0.254131 Se\n0.846635 0.645259 0.254131 Se\n0.354740 0.153364 0.745868 Se\n",
"nsites": 10,
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"elements": [
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"density": 7.908982330468133,
"density_atomic": 0.04960840065240888,
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"formula_full": "Tl2 Co3 Ni1 Se4",
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},
{
"id": "jvasp-106429",
"created_at": "2022-09-04T14:36:58.581918Z",
"updated_at": "2022-09-04T14:36:58.581936Z",
"structure_string": "Rb2 Pr1 Cu1 I6\n1.0\n7.285845 -0.000000 4.206485\n2.428615 6.869161 4.206485\n-0.000000 -0.000000 8.412969\nRb Pr Cu I\n2 1 1 6\ndirect\n0.750001 0.750000 0.749999 Rb\n0.250000 0.250000 0.250000 Rb\n0.500001 0.500000 0.499999 Pr\n0.000000 0.000000 0.000000 Cu\n0.760810 0.239191 0.239190 I\n0.239191 0.239191 0.760809 I\n0.239192 0.760809 0.760808 I\n0.239192 0.760809 0.239190 I\n0.760810 0.239191 0.760808 I\n0.760810 0.760809 0.239190 I\n",
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"Cu",
"I"
],
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"density": 4.483388666864988,
"density_atomic": 0.023750189987180762,
"volume": 421.0492634121045,
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"formula_full": "Rb2 Pr1 Cu1 I6",
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"formula_anonymous": "ABC2D6",
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{
"id": "jvasp-104890",
"created_at": "2022-09-04T14:36:58.565815Z",
"updated_at": "2022-09-04T14:36:58.565834Z",
"structure_string": "Ho4 Cd2 Pd4\n1.0\n7.680887 0.000000 0.000000\n0.000000 7.680887 0.000000\n-0.000000 -0.000000 3.671783\nHo Cd Pd\n4 2 4\ndirect\n0.670829 0.170829 0.500000 Ho\n0.329172 0.829172 0.500000 Ho\n0.170829 0.329172 0.500000 Ho\n0.829172 0.670829 0.500000 Ho\n0.000000 0.000000 0.000000 Cd\n0.500000 0.500000 -0.000000 Cd\n0.129467 0.629468 -0.000000 Pd\n0.870533 0.370533 -0.000000 Pd\n0.629468 0.870533 -0.000000 Pd\n0.370533 0.129467 -0.000000 Pd\n",
"nsites": 10,
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"elements": [
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],
"chemical_system": "Cd-Ho-Pd",
"density": 10.04372124245286,
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"volume": 216.62060205460762,
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"formula_full": "Ho4 Cd2 Pd4",
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"formula_anonymous": "AB2C2",
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{
"id": "jvasp-100573",
"created_at": "2022-09-04T14:36:41.616089Z",
"updated_at": "2022-09-04T14:36:41.616112Z",
"structure_string": "K2 Rb1 Sc1 Cl6\n1.0\n6.721305 0.000000 3.880547\n2.240435 6.336907 3.880547\n-0.000000 0.000000 7.761095\nK Rb Sc Cl\n2 1 1 6\ndirect\n0.750001 0.750000 0.749999 K\n0.250000 0.250000 0.250000 K\n0.500001 0.500000 0.500000 Rb\n0.000000 0.000000 0.000000 Sc\n0.774485 0.225515 0.225515 Cl\n0.225516 0.225515 0.774484 Cl\n0.225516 0.774485 0.774484 Cl\n0.225516 0.774485 0.225515 Cl\n0.774485 0.225515 0.774484 Cl\n0.774486 0.774485 0.225515 Cl\n",
"nsites": 10,
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"elements": [
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"density_atomic": 0.03025144079286776,
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"formula_full": "K2 Rb1 Sc1 Cl6",
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{
"id": "jvasp-104537",
"created_at": "2022-09-04T14:36:41.624260Z",
"updated_at": "2022-09-04T14:36:41.624287Z",
"structure_string": "K1 Rb2 Tl1 Cl6\n1.0\n6.724581 -0.000000 3.882439\n2.241527 6.339996 3.882439\n-0.000000 -0.000000 7.764877\nK Rb Tl Cl\n1 2 1 6\ndirect\n0.500000 0.500000 0.500000 K\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 Tl\n0.763317 0.236683 0.236683 Cl\n0.236683 0.236683 0.763317 Cl\n0.236683 0.763317 0.763317 Cl\n0.236683 0.763317 0.236683 Cl\n0.763317 0.236683 0.763317 Cl\n0.763317 0.763317 0.236683 Cl\n",
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"formula_full": "K1 Rb2 Tl1 Cl6",
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{
"id": "jvasp-11737",
"created_at": "2022-09-04T14:36:41.627297Z",
"updated_at": "2022-09-04T14:36:41.627316Z",
"structure_string": "Ba2 Mn1 Te1 O6\n1.0\n5.068016 0.000548 2.925206\n1.689362 4.778163 2.925206\n0.000776 0.000548 5.851633\nBa Mn Te O\n2 1 1 6\ndirect\n0.750000 0.749999 0.749999 Ba\n0.250002 0.250001 0.250001 Ba\n0.000000 0.000000 0.000000 Mn\n0.500001 0.500000 0.500000 Te\n0.260126 0.739871 0.260126 O\n0.739872 0.260126 0.260126 O\n0.260127 0.260126 0.739871 O\n0.739875 0.260129 0.739874 O\n0.739875 0.739874 0.260129 O\n0.260129 0.739874 0.739874 O\n",
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"created_at": "2022-09-04T14:36:59.624348Z",
"updated_at": "2022-09-04T14:36:59.624358Z",
"structure_string": "Cd2 Sn2 O6\n1.0\n2.773691 1.601391 5.034400\n-2.773691 1.601391 5.034400\n-0.000000 -3.202783 5.034400\nCd Sn O\n2 2 6\ndirect\n0.367069 0.367069 0.367069 Cd\n0.632931 0.632931 0.632931 Cd\n0.153487 0.153487 0.153487 Sn\n0.846513 0.846513 0.846513 Sn\n0.038059 0.786960 0.444120 O\n0.555880 0.961941 0.213041 O\n0.213041 0.555880 0.961941 O\n0.786959 0.444120 0.038059 O\n0.444121 0.038059 0.786959 O\n0.961941 0.213041 0.555879 O\n",
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{
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"created_at": "2022-09-04T14:36:41.746113Z",
"updated_at": "2022-09-04T14:36:41.746131Z",
"structure_string": "Rb4 As4 Pt2\n1.0\n6.271745 -0.000000 -0.000000\n0.000000 6.004839 -2.800760\n0.000000 0.106684 8.066308\nRb As Pt\n4 4 2\ndirect\n0.749999 0.795184 0.590368 Rb\n0.749999 0.414994 0.829991 Rb\n0.250000 0.204816 0.409632 Rb\n0.250000 0.585005 0.170009 Rb\n0.749999 0.293715 0.213990 As\n0.250000 0.079724 0.786010 As\n0.250000 0.706285 0.786010 As\n0.749999 0.920275 0.213990 As\n0.000000 0.000000 0.000000 Pt\n0.500000 0.000000 0.000000 Pt\n",
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