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{
"id": "jvasp-47275",
"created_at": "2022-09-04T14:38:07.571434Z",
"updated_at": "2022-09-04T14:38:07.571466Z",
"structure_string": "Cr4 O4 F4\n1.0\n3.013436 0.000000 0.000000\n0.000000 4.750060 0.000000\n0.000000 0.000000 9.576261\nCr O F\n4 4 4\ndirect\n0.249997 0.162415 0.380153 Cr\n0.749998 0.337585 0.619847 Cr\n0.750004 0.662414 0.119847 Cr\n0.250004 0.837585 0.880153 Cr\n0.750009 0.034631 0.486459 O\n0.250009 0.465369 0.513541 O\n0.249992 0.534631 0.013541 O\n0.749993 0.965369 0.986459 O\n0.749980 0.331746 0.257129 F\n0.249980 0.168254 0.742871 F\n0.250021 0.831746 0.242871 F\n0.750022 0.668254 0.757129 F\n",
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{
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{
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"updated_at": "2022-09-04T14:38:07.577219Z",
"structure_string": "V2 P2 Cl18\n1.0\n5.952843 0.000000 -0.000000\n-0.000000 9.587691 -3.194388\n0.000000 -0.049626 10.105714\nV P Cl\n2 2 18\ndirect\n0.619698 0.031139 0.468861 V\n0.380301 0.531139 0.968860 V\n0.000000 0.031133 0.968866 P\n0.000000 0.531134 0.468866 P\n0.805750 0.557759 0.632787 Cl\n0.805750 0.867212 0.942240 Cl\n0.194249 0.057759 0.132788 Cl\n0.194297 0.004529 0.804970 Cl\n0.805703 0.195029 0.995470 Cl\n0.805703 0.504529 0.304970 Cl\n0.194297 0.695029 0.495470 Cl\n0.366471 0.389405 0.110594 Cl\n0.633529 0.889405 0.610594 Cl\n0.366510 0.672873 0.827126 Cl\n0.251488 0.031132 0.468868 Cl\n0.748511 0.531132 0.968867 Cl\n0.232816 0.360210 0.797925 Cl\n0.767183 0.202074 0.639789 Cl\n0.767183 0.860211 0.297925 Cl\n0.232816 0.702074 0.139789 Cl\n0.194249 0.367212 0.442241 Cl\n0.633490 0.172873 0.327127 Cl\n",
"nsites": 22,
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{
"id": "jvasp-9837",
"created_at": "2022-09-04T14:38:07.577657Z",
"updated_at": "2022-09-04T14:38:07.577670Z",
"structure_string": "Mo2 W2 O12\n1.0\n0.000000 5.214809 0.001309\n5.361955 0.000000 0.000000\n0.000000 -5.213079 -7.454866\nMo W O\n2 2 12\ndirect\n0.500000 0.000000 -0.000000 Mo\n0.500000 0.500000 0.500000 Mo\n0.000000 0.000000 0.500000 W\n0.000000 0.500000 0.000000 W\n0.171317 0.714233 0.457487 O\n0.828683 0.214234 0.042513 O\n0.828684 0.285766 0.542513 O\n0.171317 0.785765 0.957488 O\n0.754500 0.784061 0.542482 O\n0.245500 0.284061 0.957519 O\n0.245500 0.215938 0.457519 O\n0.754500 0.715938 0.042481 O\n0.335197 0.511413 0.250918 O\n0.664803 0.011413 0.249082 O\n0.335197 0.988586 0.750918 O\n0.664803 0.488587 0.749082 O\n",
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{
"id": "jvasp-12853",
"created_at": "2022-09-04T14:38:07.578166Z",
"updated_at": "2022-09-04T14:38:07.578191Z",
"structure_string": "Rb4 Ga12 S20\n1.0\n7.185208 0.027608 0.000000\n-2.152187 9.884328 0.000000\n0.000000 0.000000 12.743839\nRb Ga S\n4 12 20\ndirect\n0.161608 0.408120 0.608301 Rb\n0.838392 0.091880 0.108301 Rb\n0.838392 0.591880 0.391699 Rb\n0.161608 0.908120 0.891699 Rb\n0.714633 0.376228 0.833218 Ga\n0.285367 0.623773 0.166783 Ga\n0.557575 0.701559 0.899228 Ga\n0.796765 0.600364 0.084046 Ga\n0.557576 0.201559 0.600772 Ga\n0.714633 0.876228 0.666783 Ga\n0.442425 0.298442 0.100772 Ga\n0.442424 0.798442 0.399228 Ga\n0.796765 0.100364 0.415954 Ga\n0.203235 0.899636 0.584046 Ga\n0.203235 0.399636 0.915954 Ga\n0.285367 0.123773 0.333218 Ga\n0.058066 0.247248 0.358678 S\n0.345163 0.585353 0.338939 S\n0.654837 0.914647 0.838939 S\n0.058066 0.747248 0.141322 S\n0.941934 0.252752 0.858678 S\n0.435988 0.262728 0.916854 S\n0.564012 0.737272 0.083146 S\n0.719453 0.403817 0.170771 S\n0.941934 0.752752 0.641322 S\n0.185779 0.406677 0.099980 S\n0.814221 0.093323 0.599980 S\n0.435988 0.762728 0.583146 S\n0.654837 0.414647 0.661061 S\n0.719453 0.903818 0.329229 S\n0.185779 0.906677 0.400020 S\n0.280547 0.096183 0.670771 S\n0.564012 0.237272 0.416854 S\n0.280547 0.596183 0.829229 S\n0.814221 0.593323 0.900020 S\n0.345163 0.085353 0.161061 S\n",
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"density_atomic": 0.039742258476807374,
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"spacegroup": 14
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{
"id": "jvasp-18230",
"created_at": "2022-09-04T14:38:07.578491Z",
"updated_at": "2022-09-04T14:38:07.578514Z",
"structure_string": "Cr2 Sb4\n1.0\n3.478650 0.000000 0.000000\n0.000000 5.952304 0.000000\n0.000000 0.000000 6.893285\nCr Sb\n2 4\ndirect\n0.000000 0.000000 0.000000 Cr\n0.500000 0.500000 0.500000 Cr\n0.000000 0.183805 0.362476 Sb\n0.000000 0.816194 0.637523 Sb\n0.500000 0.683805 0.137524 Sb\n0.500000 0.316195 0.862476 Sb\n",
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"spacegroup": 58
},
{
"id": "jvasp-55815",
"created_at": "2022-09-04T14:38:07.580599Z",
"updated_at": "2022-09-04T14:38:07.580610Z",
"structure_string": "Ni1 H12 Cl2 O6\n1.0\n5.555196 0.031289 2.750540\n1.166300 5.431475 2.750540\n0.071257 0.057912 6.484143\nNi H Cl O\n1 12 2 6\ndirect\n0.000000 0.000000 0.000000 Ni\n0.199152 0.582109 0.280543 H\n0.417890 0.800848 0.719456 H\n0.800850 0.417890 0.719455 H\n0.674744 0.210090 0.767144 H\n0.789910 0.325258 0.232855 H\n0.731882 0.731880 0.841974 H\n0.210091 0.674741 0.767144 H\n0.181086 0.181086 0.452747 H\n0.818915 0.818915 0.547252 H\n0.268121 0.268119 0.158024 H\n0.325259 0.789909 0.232854 H\n0.582111 0.199151 0.280543 H\n0.276199 0.276198 0.826855 Cl\n0.723803 0.723801 0.173145 Cl\n0.715624 0.715621 0.704044 O\n0.284378 0.284376 0.295957 O\n0.834062 0.239093 0.739219 O\n0.760908 0.165939 0.260779 O\n0.239094 0.834060 0.739220 O\n0.165940 0.760906 0.260779 O\n",
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{
"id": "jvasp-108921",
"created_at": "2022-09-04T14:38:07.586195Z",
"updated_at": "2022-09-04T14:38:07.586224Z",
"structure_string": "Tb2 Zn1 Cu1\n1.0\n3.507949 0.000000 0.000000\n0.000000 3.507949 0.000000\n-0.000000 -0.000000 7.015531\nTb Zn Cu\n2 1 1\ndirect\n0.500000 0.500000 0.243081 Tb\n0.500000 0.500000 0.756919 Tb\n0.000000 0.000000 0.500000 Zn\n0.000000 0.000000 0.000000 Cu\n",
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{
"id": "jvasp-44148",
"created_at": "2022-09-04T14:38:07.586649Z",
"updated_at": "2022-09-04T14:38:07.586680Z",
"structure_string": "Mn6 O4 F8\n1.0\n5.618568 0.048593 -0.036348\n1.762571 5.445505 -0.001944\n2.059452 1.549032 6.839482\nMn O F\n6 4 8\ndirect\n0.704172 0.672796 0.838644 Mn\n0.308056 0.367807 0.684366 Mn\n0.691944 0.632192 0.315634 Mn\n0.295829 0.327202 0.161356 Mn\n-0.000000 -0.000000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.969206 0.331541 0.330121 O\n0.794140 0.760944 0.036644 O\n0.030795 0.668457 0.669879 O\n0.205860 0.239054 0.963356 O\n0.332216 0.708468 0.983829 F\n0.391186 0.938956 0.336645 F\n0.926585 0.878133 0.301424 F\n0.596022 0.571913 0.626705 F\n0.073416 0.121866 0.698576 F\n0.403979 0.428085 0.373295 F\n0.608814 0.061042 0.663355 F\n0.667784 0.291530 0.016171 F\n",
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{
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"created_at": "2022-09-04T14:38:07.587016Z",
"updated_at": "2022-09-04T14:38:07.587042Z",
"structure_string": "V4 Co2 O12\n1.0\n6.655110 -0.029646 -0.100136\n-0.711790 6.617002 0.100136\n-1.447066 1.305588 5.433424\nV Co O\n4 2 12\ndirect\n0.202490 0.609708 0.760995 V\n0.390292 0.797509 0.260995 V\n0.609708 0.202490 0.739004 V\n0.797509 0.390291 0.239004 V\n0.082236 0.082237 0.749999 Co\n0.917763 0.917762 0.250000 Co\n0.807405 0.029443 0.858663 O\n0.621739 0.344376 0.434897 O\n0.628558 0.915432 0.271317 O\n0.655623 0.378261 0.934896 O\n0.344376 0.621739 0.065103 O\n0.192594 0.970557 0.141336 O\n0.378261 0.655624 0.565102 O\n0.915432 0.628558 0.228683 O\n0.084567 0.371441 0.771316 O\n0.029443 0.807406 0.641336 O\n0.371441 0.084567 0.728682 O\n0.970557 0.192594 0.358663 O\n",
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{
"id": "jvasp-18300",
"created_at": "2022-09-04T14:38:07.588125Z",
"updated_at": "2022-09-04T14:38:07.588152Z",
"structure_string": "Fe4 Si2\n1.0\n1.966512 -3.406099 0.000000\n1.966512 3.406099 -0.000000\n0.000000 0.000000 4.848120\nFe Si\n4 2\ndirect\n0.333332 0.666667 0.321763 Fe\n0.666667 0.333332 0.678237 Fe\n0.000000 0.000000 0.500000 Fe\n0.000000 0.000000 0.000000 Fe\n0.666667 0.333332 0.182141 Si\n0.333332 0.666667 0.817859 Si\n",
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},
{
"id": "jvasp-46801",
"created_at": "2022-09-04T14:38:07.589493Z",
"updated_at": "2022-09-04T14:38:07.589519Z",
"structure_string": "Li1 Mn5 Cu2 O12\n1.0\n5.004693 -0.022078 -0.041574\n2.110849 4.537814 0.041574\n-0.507912 0.800328 9.001447\nLi Mn Cu O\n1 5 2 12\ndirect\n0.920365 0.920364 0.750000 Li\n0.085399 0.085399 0.250000 Mn\n0.423444 0.423444 0.250000 Mn\n0.575756 0.575755 0.750000 Mn\n0.512219 -0.003153 0.510644 Mn\n-0.003153 0.512219 0.989357 Mn\n0.244254 0.244254 0.750000 Cu\n0.753467 0.753466 0.250000 Cu\n0.666031 0.799681 0.885212 O\n0.761672 0.420279 0.144752 O\n0.746932 0.083157 0.355947 O\n0.420280 0.761672 0.355248 O\n0.553034 0.261825 0.636304 O\n0.083158 0.746931 0.144053 O\n0.261825 0.553034 0.863696 O\n0.316931 0.189222 0.122215 O\n0.916900 0.269278 0.861219 O\n0.189222 0.316931 0.377785 O\n0.269278 0.916899 0.638782 O\n0.799682 0.666030 0.614788 O\n",
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"formula_full": "Li1 Mn5 Cu2 O12",
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}
]
}