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{
"id": "jvasp-120194",
"created_at": "2022-09-04T14:38:52.406027Z",
"updated_at": "2022-09-04T14:38:52.406048Z",
"structure_string": "Ca1 Al1 F1\n1.0\n4.968011 -0.000000 -0.000000\n-2.484006 4.302424 0.000000\n-0.000000 -0.000000 3.406984\nCa Al F\n1 1 1\ndirect\n0.333333 0.666667 0.000000 Ca\n0.000000 0.000000 0.000000 Al\n0.666666 0.333333 0.000000 F\n",
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{
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"structure_string": "Li8 Mn2 Co4 O14\n1.0\n2.827432 0.035946 -0.187317\n-0.055301 4.978128 0.090787\n-0.346663 0.314301 16.380651\nLi Mn Co O\n8 2 4 14\ndirect\n0.925205 0.357853 0.850333 Li\n0.352072 0.228493 0.703645 Li\n0.784313 0.070256 0.567673 Li\n0.217209 0.924291 0.434338 Li\n0.646942 0.789647 0.294076 Li\n0.074188 0.638359 0.148858 Li\n0.500917 0.493495 0.002184 Li\n0.285125 0.573095 0.569976 Li\n0.000391 -0.002436 0.000992 Mn\n0.428183 0.852607 0.856803 Mn\n0.142996 0.287606 0.285849 Co\n0.571872 0.138732 0.143869 Co\n0.854603 0.714983 0.709492 Co\n0.716164 0.434097 0.431789 Co\n0.534564 0.837319 0.068857 O\n0.465658 0.156031 0.932051 O\n0.895941 0.011569 0.792763 O\n0.325299 0.877510 0.651322 O\n0.746528 0.733908 0.492569 O\n0.179221 0.577982 0.358452 O\n0.607650 0.433358 0.215674 O\n0.036580 0.291163 0.073763 O\n0.392816 0.564446 0.785528 O\n0.824189 0.416848 0.648425 O\n0.245916 0.269437 0.490789 O\n0.676045 0.143078 0.351461 O\n0.105521 -0.007440 0.210667 O\n0.963901 0.693727 0.927801 O\n",
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"formula_full": "Li8 Mn2 Co4 O14",
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{
"id": "jvasp-118446",
"created_at": "2022-09-04T14:38:52.410398Z",
"updated_at": "2022-09-04T14:38:52.410423Z",
"structure_string": "La2 H2 O2\n1.0\n2.018986 1.165662 6.655584\n-2.018986 1.165662 6.655584\n0.000000 -2.331325 6.655584\nLa H O\n2 2 2\ndirect\n0.743168 0.743168 0.743171 La\n0.256830 0.256830 0.256831 La\n0.129838 0.129838 0.129838 H\n0.870160 0.870160 0.870164 H\n0.620325 0.620325 0.620328 O\n0.379673 0.379673 0.379674 O\n",
"nsites": 6,
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"elements": [
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],
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"density_atomic": 0.06384218765297191,
"volume": 93.98174186345719,
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"formula_full": "La2 H2 O2",
"formula_reduced": "LaHO",
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{
"id": "jvasp-123648",
"created_at": "2022-09-04T14:38:52.411148Z",
"updated_at": "2022-09-04T14:38:52.411167Z",
"structure_string": "Se2 Br1\n1.0\n1.917583 -3.553065 -0.046657\n2.118254 3.668922 -0.000000\n-0.034758 0.020068 5.510294\nSe Br\n2 1\ndirect\n0.719751 0.693208 0.546595 Se\n0.280246 -0.026544 0.786736 Se\n-0.000000 0.333334 0.166667 Br\n",
"nsites": 3,
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"formula_full": "Se2 Br1",
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{
"id": "jvasp-117972",
"created_at": "2022-09-04T14:38:52.412181Z",
"updated_at": "2022-09-04T14:38:52.412216Z",
"structure_string": "Ca1 Ga1 H1\n1.0\n4.862712 -0.000000 -0.000000\n-2.431356 4.211232 -0.000000\n0.000000 0.000000 3.279421\nCa Ga H\n1 1 1\ndirect\n0.000000 0.000000 0.000000 Ca\n0.333333 0.666666 0.000000 Ga\n0.666666 0.333333 0.000000 H\n",
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{
"id": "jvasp-119669",
"created_at": "2022-09-04T14:38:52.414032Z",
"updated_at": "2022-09-04T14:38:52.414056Z",
"structure_string": "Pr4 Mg2 Se8\n1.0\n7.352996 -0.000000 4.245254\n2.450999 6.932471 4.245254\n-0.000000 -0.000000 8.490508\nPr Mg Se\n4 2 8\ndirect\n0.125000 0.625000 0.125000 Pr\n0.125000 0.125000 0.625000 Pr\n0.625000 0.125000 0.124999 Pr\n0.125000 0.125000 0.125000 Pr\n0.500000 0.500000 0.499999 Mg\n0.750001 0.750000 0.749999 Mg\n0.876574 0.876573 0.876572 Se\n0.370282 0.876573 0.876572 Se\n0.876574 0.370282 0.876572 Se\n0.876574 0.876573 0.370281 Se\n0.373427 0.373427 0.879718 Se\n0.373427 0.879718 0.373426 Se\n0.879719 0.373427 0.373426 Se\n0.373427 0.373427 0.373427 Se\n",
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"formula_full": "Pr4 Mg2 Se8",
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{
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"created_at": "2022-09-04T14:38:52.416278Z",
"updated_at": "2022-09-04T14:38:52.416307Z",
"structure_string": "Sc2 N2 Cl2\n1.0\n3.483723 0.000000 0.000000\n0.000000 3.748705 0.000000\n0.000000 0.000000 8.617060\nSc N Cl\n2 2 2\ndirect\n0.499999 0.000000 0.136668 Sc\n0.000000 0.500000 0.863331 Sc\n0.000000 0.000000 0.983393 N\n0.499999 0.500000 0.016606 N\n0.499999 0.500000 0.651669 Cl\n0.000000 0.000000 0.348330 Cl\n",
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"formula_full": "Sc2 N2 Cl2",
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"formula_anonymous": "ABC",
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"spacegroup": 59
},
{
"id": "jvasp-119389",
"created_at": "2022-09-04T14:38:52.423430Z",
"updated_at": "2022-09-04T14:38:52.423454Z",
"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",
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"formula_full": "Li4 Ti5 Co3 O16",
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{
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"created_at": "2022-09-04T14:38:52.425152Z",
"updated_at": "2022-09-04T14:38:52.425180Z",
"structure_string": "Ca2 Ti1 O3\n1.0\n0.000000 6.943894 2.308555\n2.308253 0.000000 2.308555\n2.308253 6.943894 0.000000\nCa Ti O\n2 1 3\ndirect\n0.897742 0.571896 0.428103 Ca\n0.571895 0.897742 0.102257 Ca\n0.234857 0.234858 0.765141 Ti\n0.392785 0.076873 0.923126 O\n0.076873 0.392785 0.607214 O\n0.734929 0.734929 0.265070 O\n",
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"formula_full": "Ca2 Ti1 O3",
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{
"id": "jvasp-118525",
"created_at": "2022-09-04T14:38:52.427386Z",
"updated_at": "2022-09-04T14:38:52.427406Z",
"structure_string": "Li1 Hf2 O3\n1.0\n3.192942 0.000000 0.000000\n-1.596471 2.765169 0.000000\n-0.000000 0.000000 7.492979\nLi Hf O\n1 2 3\ndirect\n0.000000 0.000000 0.500000 Li\n0.666667 0.333334 0.163800 Hf\n0.333334 0.666668 0.836200 Hf\n0.666667 0.333334 0.671678 O\n0.000000 0.000000 0.000000 O\n0.333334 0.666668 0.328322 O\n",
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{
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"structure_string": "Hf8 Mg1 N8 O4\n1.0\n4.954206 -0.002547 2.363241\n2.560699 4.659845 1.054700\n-0.003331 -0.046919 11.517409\nHf Mg N O\n8 1 8 4\ndirect\n0.050166 0.441334 0.279448 Hf\n0.163641 0.069093 0.804068 Hf\n0.353633 0.424146 0.977729 Hf\n0.535310 0.059659 0.507882 Hf\n0.246121 0.776298 0.449799 Hf\n0.757376 0.122177 0.216778 Hf\n0.624208 0.762865 0.049393 Hf\n0.945927 0.706248 0.744974 Hf\n0.700045 0.409699 0.656605 Mg\n0.740014 0.031758 0.892663 N\n0.165084 0.957733 0.629073 N\n0.898701 0.730876 0.130253 N\n0.500926 0.683842 0.839221 N\n0.496798 0.433839 0.121358 N\n0.368760 0.317659 0.668474 N\n0.352414 0.108453 0.360319 N\n0.647864 0.397517 0.379332 N\n0.026822 0.433395 0.914377 O\n0.190969 0.126864 0.130774 O\n0.980429 0.810172 0.347878 O\n0.859535 0.703403 0.581120 O\n",
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{
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"structure_string": "Ag1 As1 F1\n1.0\n2.761038 -0.000000 -0.000000\n0.000000 2.761038 0.000000\n0.000000 0.000000 6.964516\nAg As F\n1 1 1\ndirect\n0.000000 -0.000000 0.331027 Ag\n0.000000 -0.000000 0.722710 As\n0.000000 0.000000 -0.004147 F\n",
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