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{
"id": "jvasp-116017",
"created_at": "2022-09-04T14:38:41.511725Z",
"updated_at": "2022-09-04T14:38:41.511754Z",
"structure_string": "Li2 Mn1 F3\n1.0\n2.833516 -0.000000 0.000000\n-1.416758 2.453897 -0.000000\n0.000000 -0.000000 8.132749\nLi Mn F\n2 1 3\ndirect\n0.333333 0.666667 0.143183 Li\n0.666667 0.333333 0.856816 Li\n0.000000 0.000000 0.500000 Mn\n0.333333 0.666667 0.717212 F\n0.666667 0.333333 0.282788 F\n0.000000 0.000000 0.000000 F\n",
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{
"id": "jvasp-116391",
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"structure_string": "Pb1 Se1 O1\n1.0\n4.233418 0.000000 0.000000\n0.000000 4.233418 0.000000\n0.000000 0.000000 8.466836\nPb Se O\n1 1 1\ndirect\n0.000000 0.000000 0.265124 Pb\n0.000000 0.000000 0.746168 Se\n0.000000 0.000000 0.014547 O\n",
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{
"id": "jvasp-116150",
"created_at": "2022-09-04T14:38:41.508622Z",
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"structure_string": "Li1 Te1 H1\n1.0\n0.000000 3.030511 3.030511\n3.030511 -0.000000 3.030511\n3.030511 3.030511 0.000000\nLi Te H\n1 1 1\ndirect\n0.250000 0.250000 0.250000 Li\n0.000000 0.000000 0.000000 Te\n0.500000 0.500000 0.500000 H\n",
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"formula_full": "Li1 Te1 H1",
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{
"id": "jvasp-115005",
"created_at": "2022-09-04T14:38:41.507460Z",
"updated_at": "2022-09-04T14:38:41.507494Z",
"structure_string": "Ge1 N1 O2\n1.0\n3.593310 0.000000 -0.000000\n0.000000 3.593310 -0.000000\n0.000000 -0.000000 4.657687\nGe N O\n1 1 2\ndirect\n0.500000 0.500000 0.674797 Ge\n0.000000 0.000000 0.885534 N\n0.000000 0.000000 0.135640 O\n0.500000 0.500000 0.314031 O\n",
"nsites": 4,
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"elements": [
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"density_atomic": 0.06651204775819974,
"volume": 60.139480512489136,
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"formula_reduced": "GeNO2",
"formula_anonymous": "ABC2",
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"spacegroup": 99
},
{
"id": "jvasp-116273",
"created_at": "2022-09-04T14:38:41.504384Z",
"updated_at": "2022-09-04T14:38:41.504409Z",
"structure_string": "Li1 H2\n1.0\n4.446406 0.000000 0.014345\n0.000000 2.715440 0.000000\n-0.005973 0.000000 2.310419\nLi H\n1 2\ndirect\n0.466663 0.000000 0.133198 Li\n-0.125702 0.000000 -0.366582 H\n0.059040 0.000000 0.633385 H\n",
"nsites": 3,
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"elements": [
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"chemical_system": "H-Li",
"density": 0.5331656444558781,
"density_atomic": 0.10754186369870965,
"volume": 27.89611316765748,
"volume_molar": 5.5998106717507605,
"formula_full": "Li1 H2",
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"formula_anonymous": "AB2",
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"spacegroup": 47
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{
"id": "jvasp-112562",
"created_at": "2022-09-04T14:38:41.502439Z",
"updated_at": "2022-09-04T14:38:41.502455Z",
"structure_string": "Rb4 Pd6 S8\n1.0\n13.374567 -0.085731 4.709317\n12.328629 5.189562 1.535395\n-0.001456 0.007343 6.244712\nRb Pd S\n4 6 8\ndirect\n0.078222 0.078222 0.921778 Rb\n0.921778 0.921778 0.078222 Rb\n0.171778 0.171778 0.328222 Rb\n0.328222 0.328222 0.171778 Rb\n0.999538 0.999537 0.500462 Pd\n0.250463 0.250462 0.749537 Pd\n0.500463 0.500462 0.999537 Pd\n0.750000 0.749999 0.749999 Pd\n0.500000 0.500000 0.500000 Pd\n0.749537 0.749537 0.250462 Pd\n0.972155 0.646427 0.859848 S\n0.603573 0.277846 0.728431 S\n0.728431 0.390151 0.603573 S\n0.277846 0.603573 0.390151 S\n0.390151 0.728431 0.277845 S\n0.646428 0.972154 0.521568 S\n0.521569 0.859848 0.646426 S\n0.859849 0.521568 0.972154 S\n",
"nsites": 18,
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{
"id": "jvasp-112568",
"created_at": "2022-09-04T14:38:41.500361Z",
"updated_at": "2022-09-04T14:38:41.500382Z",
"structure_string": "Tm6 Si6 Ni2\n1.0\n5.198519 -0.011168 1.789154\n3.553730 3.794170 1.789154\n-0.033599 -0.014523 13.371922\nTm Si Ni\n6 6 2\ndirect\n0.468803 0.468803 0.380467 Tm\n0.531197 0.531197 0.619532 Tm\n0.601139 0.601138 0.078756 Tm\n0.398861 0.398862 0.921243 Tm\n0.252170 0.252170 0.227484 Tm\n0.747830 0.747830 0.772515 Tm\n0.954991 0.954990 0.235888 Si\n0.045009 0.045010 0.764111 Si\n0.883289 0.883288 0.075845 Si\n0.116711 0.116712 0.924154 Si\n0.863183 0.863183 0.543244 Si\n0.136816 0.136817 0.456755 Si\n0.751167 0.751166 0.400358 Ni\n0.248833 0.248834 0.599642 Ni\n",
"nsites": 14,
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"elements": [
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"Si",
"Ni"
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"density": 8.156764160683608,
"density_atomic": 0.05291988221594862,
"volume": 264.55085336113575,
"volume_molar": 11.37973197942056,
"formula_full": "Tm6 Si6 Ni2",
"formula_reduced": "Tm3Si3Ni",
"formula_anonymous": "AB3C3",
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"spacegroup": 12
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{
"id": "jvasp-114995",
"created_at": "2022-09-04T14:38:41.499395Z",
"updated_at": "2022-09-04T14:38:41.499423Z",
"structure_string": "Ge1 F2\n1.0\n4.010568 0.000000 0.010949\n0.000000 2.604788 0.000000\n-0.010482 0.000000 3.855274\nGe F\n1 2\ndirect\n0.633350 0.000000 -0.033467 Ge\n-0.366700 0.000000 -0.533384 F\n0.133350 0.000000 -0.033148 F\n",
"nsites": 3,
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"density": 4.561545264895318,
"density_atomic": 0.07448769149704297,
"volume": 40.275110420345015,
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"formula_full": "Ge1 F2",
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{
"id": "jvasp-114625",
"created_at": "2022-09-04T14:38:41.497301Z",
"updated_at": "2022-09-04T14:38:41.497333Z",
"structure_string": "Ba1 Ag1 O1\n1.0\n5.803761 -2.032976 0.000000\n-4.291417 5.871730 0.000000\n0.000000 0.000000 3.866895\nBa Ag O\n1 1 1\ndirect\n0.088717 0.334258 0.000000 Ba\n0.137269 -0.157138 0.000000 Ag\n0.774013 0.822879 0.000000 O\n",
"nsites": 3,
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"density": 4.423931246628367,
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"volume": 98.04036570765344,
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"formula_full": "Ba1 Ag1 O1",
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"spacegroup": 25
},
{
"id": "jvasp-111690",
"created_at": "2022-09-04T14:38:41.493982Z",
"updated_at": "2022-09-04T14:38:41.494011Z",
"structure_string": "Dy6 Mn2 Al2 S14\n1.0\n9.486836 0.000000 0.000000\n-4.743418 8.215841 -0.000000\n0.000000 -0.000000 6.092760\nDy Mn Al S\n6 2 2 14\ndirect\n0.783851 0.158849 0.727048 Dy\n0.374998 0.216149 0.727048 Dy\n0.841151 0.625002 0.727048 Dy\n0.216149 0.841151 0.227048 Dy\n0.625002 0.783851 0.227048 Dy\n0.158849 0.374998 0.227048 Dy\n0.000000 0.000000 0.564891 Mn\n0.000000 0.000000 0.064891 Mn\n0.666667 0.333333 0.154229 Al\n0.333333 0.666667 0.654229 Al\n0.436320 0.522301 0.502598 S\n0.477699 0.914018 0.502598 S\n0.085982 0.563680 0.502598 S\n0.563680 0.477698 0.002598 S\n0.522302 0.085982 0.002598 S\n0.914019 0.436320 0.002598 S\n0.224974 0.126412 0.319781 S\n0.775026 0.873588 0.819781 S\n0.126412 0.901438 0.819781 S\n0.901438 0.775026 0.319781 S\n0.666667 0.333333 0.518679 S\n0.873589 0.098562 0.319781 S\n0.098562 0.224974 0.819781 S\n0.333333 0.666667 0.018679 S\n",
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"formula_full": "Dy6 Mn2 Al2 S14",
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},
{
"id": "jvasp-112457",
"created_at": "2022-09-04T14:38:41.491933Z",
"updated_at": "2022-09-04T14:38:41.491964Z",
"structure_string": "Mn6 O5 F7\n1.0\n4.688415 -0.021543 0.241923\n0.342964 5.602676 0.419209\n0.064079 0.052827 7.689872\nMn O F\n6 5 7\ndirect\n0.515916 0.480271 0.000612 Mn\n0.529046 0.855717 0.678278 Mn\n0.482214 0.181231 0.331514 Mn\n0.994210 0.323850 0.671595 Mn\n0.025885 0.655093 0.326761 Mn\n0.967170 0.005290 0.993674 Mn\n0.309865 0.457882 0.223059 O\n0.297932 0.136403 0.558027 O\n0.706324 0.532231 0.781556 O\n0.700172 0.203851 0.105408 O\n0.820862 0.048026 0.775019 O\n0.794284 0.380482 0.434553 F\n0.775735 0.696582 0.097621 F\n0.698079 0.877808 0.414692 F\n0.281295 0.782762 0.913297 F\n0.189949 0.622701 0.578517 F\n0.180978 0.966518 0.212228 F\n0.230071 0.293319 0.903584 F\n",
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{
"id": "jvasp-114618",
"created_at": "2022-09-04T14:38:41.489117Z",
"updated_at": "2022-09-04T14:38:41.489150Z",
"structure_string": "Be1 In1 Pt1\n1.0\n2.808539 0.000000 0.000000\n-0.000000 2.808539 -0.000000\n0.000000 -0.000000 7.362594\nBe In Pt\n1 1 1\ndirect\n0.000000 0.000000 0.297084 Be\n0.000000 0.000000 0.637834 In\n0.000000 0.000000 0.016329 Pt\n",
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}
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}