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{
"id": "jvasp-52877",
"created_at": "2022-09-04T14:37:06.522126Z",
"updated_at": "2022-09-04T14:37:06.522146Z",
"structure_string": "Mg1 H12 Cl2 O6\n1.0\n4.879763 3.472891 -0.330139\n-4.879763 3.472891 0.330139\n-0.005156 0.000000 6.126307\nMg H Cl O\n1 12 2 6\ndirect\n0.000000 0.000000 0.000000 Mg\n0.081860 0.319557 0.318962 H\n0.680443 0.918139 0.318962 H\n0.319556 0.081861 0.681038 H\n0.330805 0.279994 0.286020 H\n0.720006 0.669195 0.286020 H\n0.918139 0.680443 0.681038 H\n0.279994 0.330806 0.713981 H\n0.279038 0.720961 0.013046 H\n0.720961 0.279039 0.986954 H\n0.242816 0.757183 0.263912 H\n0.757183 0.242817 0.736089 H\n0.669194 0.720006 0.713981 H\n0.687862 0.312138 0.390886 Cl\n0.312138 0.687862 0.609114 Cl\n0.742721 0.829951 0.221696 O\n0.796161 0.203838 0.889242 O\n0.203838 0.796162 0.110759 O\n0.257278 0.170050 0.778305 O\n0.829950 0.742722 0.778305 O\n0.170049 0.257279 0.221696 O\n",
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{
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"structure_string": "Ce1 U5 O12\n1.0\n-5.429135 2.715283 2.715290\n-2.714038 -5.428417 2.714202\n5.428064 2.714219 2.714213\nCe U O\n1 5 12\ndirect\n0.500000 0.666667 0.833332 Ce\n0.500000 0.333217 0.166608 U\n0.500000 0.000116 0.500058 U\n0.000000 -0.000027 -0.000014 U\n-0.000000 0.666667 0.333333 U\n0.000000 0.333360 0.666680 U\n0.123375 0.001548 0.375947 O\n0.116653 0.666666 0.704079 O\n0.628862 0.327261 0.536204 O\n0.370729 0.666666 0.449715 O\n0.371139 0.006072 0.130461 O\n0.123375 0.331784 0.041065 O\n0.883347 0.666667 0.962585 O\n0.628862 0.006072 0.875609 O\n0.876625 0.331784 0.290718 O\n0.629271 0.666666 0.216950 O\n0.876625 0.001549 0.625601 O\n0.371138 0.327261 0.791055 O\n",
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{
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"updated_at": "2022-09-04T14:37:07.542046Z",
"structure_string": "K4 Na2 B2 P4\n1.0\n4.837111 0.000152 1.166706\n2.406000 6.227209 0.636229\n-0.014431 0.025830 10.670751\nK Na B P\n4 2 2 4\ndirect\n0.982863 0.855811 0.178500 K\n0.177050 0.236705 0.409191 K\n0.017137 0.144189 0.821500 K\n0.822950 0.763295 0.590809 K\n0.297854 0.537328 0.866905 Na\n0.702146 0.462672 0.133096 Na\n0.500000 0.500000 0.500000 B\n0.500000 -0.000000 0.000000 B\n0.334593 0.240299 0.090612 P\n0.466766 0.693842 0.372671 P\n0.665407 0.759701 0.909388 P\n0.533234 0.306158 0.627329 P\n",
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],
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{
"id": "jvasp-34449",
"created_at": "2022-09-04T14:37:07.555716Z",
"updated_at": "2022-09-04T14:37:07.555728Z",
"structure_string": "Pr6 O9\n1.0\n3.745361 0.000000 0.000000\n-1.872680 7.173914 -1.259618\n0.000000 0.023594 9.124884\nPr O\n6 9\ndirect\n0.965693 0.931386 0.188984 Pr\n0.034307 0.068613 0.811015 Pr\n0.310087 0.620174 0.861922 Pr\n0.634713 0.269424 0.489494 Pr\n0.365287 0.730574 0.510505 Pr\n0.689912 0.379825 0.138077 Pr\n0.129799 0.259597 0.287259 O\n0.175408 0.350815 0.974023 O\n0.474637 0.949276 0.344606 O\n0.799276 0.598551 0.370996 O\n0.870200 0.740401 0.712741 O\n0.500000 0.000000 0.000000 O\n0.525362 0.050723 0.655393 O\n0.824591 0.649184 0.025976 O\n0.200724 0.401447 0.629003 O\n",
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{
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"created_at": "2022-09-04T14:37:06.724683Z",
"updated_at": "2022-09-04T14:37:06.724717Z",
"structure_string": "Al2 Tc1 Au1\n1.0\n-10.517770 1.996494 -2.812175\n-3.075649 0.678158 -3.362285\n-3.853336 -1.521469 -2.015294\nAl Tc Au\n2 1 1\ndirect\n0.762944 -0.014223 -0.014220 Al\n0.237056 0.014220 0.014221 Al\n0.000000 0.000000 0.000000 Tc\n0.500000 -0.000001 0.000001 Au\n",
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},
{
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"created_at": "2022-09-04T14:37:06.762160Z",
"updated_at": "2022-09-04T14:37:06.762185Z",
"structure_string": "Na5 Zr2 F13\n1.0\n5.648684 0.000000 -0.000000\n-2.824343 5.868777 -0.579391\n-0.000000 0.398120 9.115456\nNa Zr F\n5 2 13\ndirect\n0.809270 0.618541 0.111832 Na\n0.662589 0.325179 0.578407 Na\n-0.000000 -0.000000 0.500000 Na\n0.337411 0.674821 0.421594 Na\n0.190730 0.381460 0.888169 Na\n0.081607 0.163216 0.219508 Zr\n0.918393 0.836785 0.780493 Zr\n0.835016 0.110921 0.730842 F\n0.164984 0.889079 0.269159 F\n0.638505 0.705270 0.606394 F\n0.361495 0.294730 0.393606 F\n0.933234 0.294730 0.393606 F\n0.406861 0.349536 0.110791 F\n0.057325 0.650464 0.889209 F\n0.593139 0.650464 0.889209 F\n0.942675 0.349536 0.110791 F\n0.000000 0.000000 0.000000 F\n0.724094 0.889079 0.269159 F\n0.275906 0.110921 0.730842 F\n0.066766 0.705270 0.606394 F\n",
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{
"id": "jvasp-50649",
"created_at": "2022-09-04T14:37:06.770271Z",
"updated_at": "2022-09-04T14:37:06.770292Z",
"structure_string": "Li4 Cu2 P2 O8\n1.0\n3.637737 3.818734 0.008012\n-3.637737 3.818734 -0.008012\n0.044606 0.000000 6.176060\nLi Cu P O\n4 2 2 8\ndirect\n0.314723 0.685276 0.750843 Li\n0.178129 0.178128 0.500000 Li\n0.821871 0.821870 0.500000 Li\n0.685276 0.314723 0.249157 Li\n0.183493 0.183493 -0.000000 Cu\n0.816506 0.816506 -0.000000 Cu\n0.327241 0.672758 0.261435 P\n0.672758 0.327241 0.738565 P\n0.217104 0.782895 0.045991 O\n0.196743 0.803256 0.461272 O\n0.619214 0.705747 0.267135 O\n0.294252 0.380785 0.267135 O\n0.380785 0.294252 0.732865 O\n0.705747 0.619214 0.732865 O\n0.803257 0.196742 0.538728 O\n0.782895 0.217104 0.954009 O\n",
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{
"id": "jvasp-13025",
"created_at": "2022-09-04T14:37:06.858293Z",
"updated_at": "2022-09-04T14:37:06.858314Z",
"structure_string": "Ga4 Ge1 O8\n1.0\n2.993198 0.000000 0.581382\n1.395691 6.136925 0.810206\n0.009092 -0.009632 7.949000\nGa Ge O\n4 1 8\ndirect\n0.460923 0.359152 0.719002 Ga\n0.539077 0.640848 0.280999 Ga\n0.758586 0.844522 0.638306 Ga\n0.241414 0.155477 0.361695 Ga\n0.000000 0.000000 0.000000 Ge\n0.888577 0.526866 0.695981 O\n0.111423 0.473133 0.304019 O\n0.438500 0.192798 0.930201 O\n0.561500 0.807202 0.069799 O\n0.645244 0.171369 0.538143 O\n0.840294 0.102105 0.217307 O\n0.159706 0.897894 0.782693 O\n0.354756 0.828631 0.461857 O\n",
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],
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{
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"created_at": "2022-09-04T14:37:06.883761Z",
"updated_at": "2022-09-04T14:37:06.883795Z",
"structure_string": "Li4 Ti3 O8\n1.0\n-0.018393 4.231976 4.231976\n4.059915 0.006891 4.205796\n4.059915 4.205796 0.006891\nLi Ti O\n4 3 8\ndirect\n0.125000 0.125000 0.125000 Li\n0.125000 0.125000 0.625001 Li\n0.125000 0.625001 0.125000 Li\n0.625000 0.625001 0.625001 Li\n0.625000 0.125000 0.625001 Ti\n0.625000 0.625001 0.125000 Ti\n0.125000 0.625001 0.625001 Ti\n0.386920 0.380214 0.380214 O\n0.843822 0.375745 0.375745 O\n0.365878 0.844672 0.382323 O\n0.884122 0.867679 0.405330 O\n0.884122 0.405330 0.867679 O\n0.365878 0.382323 0.844672 O\n0.406178 0.874257 0.874257 O\n0.863080 0.869788 0.869788 O\n",
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{
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"created_at": "2022-09-04T14:37:06.912879Z",
"updated_at": "2022-09-04T14:37:06.912897Z",
"structure_string": "Ti1 H12 C2 N6 F6\n1.0\n5.896240 3.710793 -2.619366\n-5.896240 3.710793 2.619366\n-0.074416 0.000000 5.977517\nTi H C N F\n1 12 2 6 6\ndirect\n0.067422 0.932577 0.585264 Ti\n0.053266 0.629571 0.313597 H\n0.370428 0.946734 0.313597 H\n0.055694 0.391861 0.327154 H\n0.608138 0.944305 0.327154 H\n0.371347 0.392505 0.324363 H\n0.607494 0.628653 0.324363 H\n0.763474 0.472665 0.846281 H\n0.527334 0.236525 0.846281 H\n0.079117 0.473331 0.843414 H\n0.526668 0.920882 0.843414 H\n0.081504 0.235641 0.856804 H\n0.764358 0.918495 0.856804 H\n0.342279 0.657720 0.310828 C\n0.792528 0.207471 0.859732 C\n0.133688 0.553790 0.307713 N\n0.446209 0.866311 0.307713 N\n0.446263 0.553736 0.311497 N\n0.688573 0.311426 0.859213 N\n0.001105 0.311410 0.862774 N\n0.688589 0.998894 0.862774 N\n0.227982 0.772017 0.760941 F\n0.906859 0.093140 0.409588 F\n0.261616 0.100036 0.375068 F\n0.899963 0.738383 0.375068 F\n0.234863 0.126774 0.795453 F\n0.873225 0.765136 0.795453 F\n",
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{
"id": "jvasp-12029",
"created_at": "2022-09-04T14:37:06.843948Z",
"updated_at": "2022-09-04T14:37:06.843967Z",
"structure_string": "Mn2 Sb2 Se4 I2\n1.0\n4.059568 0.000000 -0.000000\n-2.029784 6.677579 -0.165566\n-0.000000 -0.027821 10.084324\nMn Sb Se I\n2 2 4 2\ndirect\n0.000000 0.000000 0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.708302 0.416601 0.313777 Sb\n0.291700 0.583400 0.686222 Sb\n0.071708 0.143414 0.257874 Se\n0.363552 0.727102 0.443064 Se\n0.928294 0.856586 0.742126 Se\n0.636450 0.272898 0.556935 Se\n0.635632 0.271263 0.926169 I\n0.364370 0.728738 0.073831 I\n",
"nsites": 10,
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],
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"density_atomic": 0.036583399726772874,
"volume": 273.3480232752039,
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"formula_full": "Mn2 Sb2 Se4 I2",
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{
"id": "jvasp-11576",
"created_at": "2022-09-04T14:37:07.011608Z",
"updated_at": "2022-09-04T14:37:07.011623Z",
"structure_string": "Ca2 Ni3 O8\n1.0\n4.725916 0.010668 -1.456266\n-0.852841 5.068741 -2.730532\n0.002476 -0.016602 6.171466\nCa Ni O\n2 3 8\ndirect\n0.664709 0.722138 0.444276 Ca\n0.335292 0.277863 0.555725 Ca\n0.500001 0.999999 0.000000 Ni\n1.000000 0.747530 -0.000000 Ni\n1.000000 0.252471 -0.000000 Ni\n0.035764 0.397270 0.794542 O\n0.964238 0.602729 0.205459 O\n0.099337 0.905102 0.810206 O\n0.900664 0.094897 0.189794 O\n0.389253 0.322335 0.199571 O\n0.389253 0.877236 0.199571 O\n0.610750 0.122763 0.800430 O\n0.610750 0.677666 0.800430 O\n",
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"volume": 147.67353516962902,
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}
]
}