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{
"id": "jvasp-14319",
"created_at": "2022-09-04T14:37:07.063238Z",
"updated_at": "2022-09-04T14:37:07.063260Z",
"structure_string": "P4 Br20\n1.0\n5.630596 0.000000 0.000000\n-0.000000 8.139671 0.000000\n0.000000 0.000000 17.237741\nP Br\n4 20\ndirect\n0.037017 0.750000 0.638223 P\n0.037017 0.250000 0.861777 P\n0.962984 0.250000 0.361777 P\n0.962984 0.750000 0.138223 P\n0.789046 0.250000 0.959942 Br\n0.789046 0.750000 0.540058 Br\n0.610653 0.750000 0.908820 Br\n0.610653 0.250000 0.591180 Br\n0.389347 0.250000 0.091180 Br\n0.389347 0.750000 0.408820 Br\n0.732666 0.469856 0.370080 Br\n0.732666 0.530144 0.129920 Br\n0.267335 0.969856 0.629920 Br\n0.267335 0.530144 0.629920 Br\n0.210954 0.250000 0.459942 Br\n0.267335 0.469856 0.870080 Br\n0.732666 0.030144 0.370080 Br\n0.732666 0.969856 0.129920 Br\n0.834675 0.750000 0.749007 Br\n0.834675 0.250000 0.750993 Br\n0.165326 0.250000 0.250993 Br\n0.165326 0.750000 0.249007 Br\n0.267335 0.030144 0.870080 Br\n0.210954 0.750000 0.040058 Br\n",
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{
"id": "jvasp-98083",
"created_at": "2022-09-04T14:35:42.627827Z",
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"structure_string": "Sb4 I4 Cl8 F24\n1.0\n7.809982 -0.002994 -0.000000\n-0.913610 7.756362 0.000000\n0.000000 0.000000 13.033347\nSb I Cl F\n4 4 8 24\ndirect\n0.300208 0.699792 0.559946 Sb\n0.199792 0.800208 0.059946 Sb\n0.800208 0.199792 0.940055 Sb\n0.699792 0.300208 0.440054 Sb\n0.336494 0.163506 0.750000 I\n0.663506 0.836494 0.250000 I\n0.836494 0.663506 0.750000 I\n0.163506 0.336494 0.250000 I\n0.793681 0.880248 0.634952 Cl\n0.293681 0.380248 0.865048 Cl\n0.380248 0.293682 0.134952 Cl\n0.706318 0.619752 0.134952 Cl\n0.880248 0.793682 0.365048 Cl\n0.619752 0.706319 0.865048 Cl\n0.119752 0.206319 0.634952 Cl\n0.206319 0.119752 0.365048 Cl\n0.526816 0.205685 0.534155 F\n0.473183 0.794315 0.465845 F\n0.294315 0.973183 0.965845 F\n0.145897 0.854103 0.509767 F\n0.876758 0.382384 0.339704 F\n0.882383 0.376759 0.839704 F\n0.794315 0.473184 0.534155 F\n0.623241 0.117617 0.839704 F\n0.382384 0.876759 0.660297 F\n0.645897 0.354103 -0.009767 F\n0.973183 0.294315 0.034155 F\n0.617616 0.123242 0.339704 F\n0.705685 0.026817 0.034155 F\n0.376758 0.882384 0.160297 F\n0.551508 0.448492 0.378311 F\n0.448492 0.551508 0.621689 F\n0.854103 0.145898 0.490234 F\n0.026816 0.705685 0.965845 F\n0.205685 0.526816 0.465845 F\n0.948492 0.051508 0.878311 F\n0.051508 0.948492 0.121689 F\n0.117616 0.623241 0.160297 F\n0.123241 0.617616 0.660297 F\n0.354103 0.645897 0.009767 F\n",
"nsites": 40,
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"elements": [
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],
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"density": 3.6476632444780224,
"density_atomic": 0.05066587429380191,
"volume": 789.4860309337108,
"volume_molar": 11.885990015841301,
"formula_full": "Sb4 I4 Cl8 F24",
"formula_reduced": "SbI(ClF3)2",
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},
{
"id": "jvasp-50245",
"created_at": "2022-09-04T14:37:01.527363Z",
"updated_at": "2022-09-04T14:37:01.527382Z",
"structure_string": "Sr2 Ca4 I12\n1.0\n7.462624 -0.000000 0.000000\n-0.000000 7.462624 0.000000\n0.000000 0.000000 14.165207\nSr Ca I\n2 4 12\ndirect\n0.000000 0.000000 0.000000 Sr\n0.500000 0.500000 0.500000 Sr\n0.000000 0.000000 0.332929 Ca\n0.000000 0.000000 0.667071 Ca\n0.500000 0.500000 0.167071 Ca\n0.500000 0.500000 0.832929 Ca\n0.807549 0.192451 0.500000 I\n0.692450 0.692450 0.000000 I\n0.703616 0.703616 0.673021 I\n0.703616 0.703616 0.326979 I\n0.296384 0.296384 0.673021 I\n0.192451 0.807549 0.500000 I\n0.307549 0.307549 0.000000 I\n0.796384 0.203616 0.173021 I\n0.203616 0.796384 0.826979 I\n0.203616 0.796384 0.173021 I\n0.296384 0.296384 0.326979 I\n0.796384 0.203616 0.826979 I\n",
"nsites": 18,
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"elements": [
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"density": 3.9118623628627898,
"density_atomic": 0.02281741591350561,
"volume": 788.8711004012429,
"volume_molar": 26.392737822846538,
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{
"id": "jvasp-58854",
"created_at": "2022-09-04T14:38:01.188386Z",
"updated_at": "2022-09-04T14:38:01.188407Z",
"structure_string": "Rb8 Cd2 Br12\n1.0\n9.239878 0.078945 0.056649\n0.056784 9.240041 0.056649\n0.078756 0.078945 9.239716\nRb Cd Br\n8 2 12\ndirect\n0.250000 0.250000 0.250000 Rb\n0.750000 0.749999 0.750001 Rb\n0.871212 0.628788 0.250000 Rb\n0.250000 0.871211 0.628789 Rb\n0.628789 0.249999 0.871212 Rb\n0.128789 0.371211 0.750000 Rb\n0.750000 0.128788 0.371212 Rb\n0.371211 0.750000 0.128789 Rb\n0.000000 0.000000 0.000000 Cd\n0.500000 0.499999 0.500000 Cd\n0.706833 0.930847 0.059804 Br\n0.430847 0.206833 0.559804 Br\n0.440196 0.569152 0.793167 Br\n0.793167 0.440195 0.569153 Br\n0.569153 0.793166 0.440197 Br\n0.069153 0.940196 0.293167 Br\n0.293167 0.069152 0.940197 Br\n0.940196 0.293166 0.069153 Br\n0.559804 0.430847 0.206834 Br\n0.206834 0.559803 0.430847 Br\n0.059804 0.706833 0.930848 Br\n0.930847 0.059803 0.706834 Br\n",
"nsites": 22,
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"elements": [
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],
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"density_atomic": 0.027892782628074018,
"volume": 788.7345014425722,
"volume_molar": 21.5903190452527,
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"spacegroup": 167
},
{
"id": "jvasp-98785",
"created_at": "2022-09-04T14:35:56.194789Z",
"updated_at": "2022-09-04T14:35:56.194812Z",
"structure_string": "K8 C4 S8 O24 F8\n1.0\n6.029271 0.000000 0.000000\n0.000000 9.218072 -3.633318\n0.000000 -0.439237 14.356431\nK C S O F\n8 4 8 24 8\ndirect\n0.281402 0.954490 0.664116 K\n0.269648 0.718221 0.333540 K\n0.730352 0.281778 0.666460 K\n0.769648 0.281778 0.166460 K\n0.218598 0.954490 0.164116 K\n0.230352 0.718221 0.833540 K\n0.718598 0.045509 0.335883 K\n0.781402 0.045509 0.835883 K\n0.299059 0.316646 0.461594 C\n0.700941 0.683353 0.538406 C\n0.200941 0.316646 0.961594 C\n0.799059 0.683354 0.038406 C\n0.711587 0.852902 0.019882 S\n0.288412 0.147097 0.980117 S\n0.749414 0.694897 0.170250 S\n0.788412 0.852902 0.519882 S\n0.250585 0.305102 0.829749 S\n0.249415 0.305102 0.329749 S\n0.750585 0.694897 0.670250 S\n0.211588 0.147097 0.480117 S\n0.026600 0.834516 0.500832 O\n0.436625 0.214735 0.273304 O\n0.563375 0.785265 0.726696 O\n0.269914 0.026820 0.383869 O\n0.230085 0.026820 0.883869 O\n0.063375 0.214734 0.773304 O\n0.749191 0.545580 0.664924 O\n0.750809 0.545580 0.164924 O\n0.250809 0.454420 0.335075 O\n0.473400 0.834516 0.000832 O\n0.526600 0.165484 0.999167 O\n0.534449 0.769674 0.197758 O\n0.034449 0.230326 0.302242 O\n0.730085 0.973180 0.616130 O\n0.965551 0.769673 0.697758 O\n0.249191 0.454420 0.835075 O\n0.936624 0.785265 0.226696 O\n0.973400 0.165484 0.499168 O\n0.769914 0.973180 0.116130 O\n0.156436 0.152675 0.066762 O\n0.843564 0.847324 0.933237 O\n0.343564 0.152675 0.566762 O\n0.465551 0.230326 0.802242 O\n0.656436 0.847324 0.433237 O\n0.975083 0.333359 0.979668 F\n0.524917 0.333359 0.479668 F\n0.804547 0.564378 0.468512 F\n0.024917 0.666641 0.020332 F\n0.195453 0.435622 0.531487 F\n0.304547 0.435622 0.031487 F\n0.695453 0.564377 0.968512 F\n0.475083 0.666641 0.520332 F\n",
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"density_atomic": 0.065966129050255,
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"formula_full": "K8 C4 S8 O24 F8",
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{
"id": "jvasp-98619",
"created_at": "2022-09-04T14:35:51.689086Z",
"updated_at": "2022-09-04T14:35:51.689110Z",
"structure_string": "Sb4 Ru2 C12 O12 F24\n1.0\n8.058036 -0.000000 -0.000000\n-0.000000 8.058036 0.000000\n-0.000000 -0.000000 12.135168\nSb Ru C O F\n4 2 12 12 24\ndirect\n0.000000 0.500000 0.250000 Sb\n0.000000 0.500000 0.750000 Sb\n0.500000 0.000000 0.750000 Sb\n0.500000 0.000000 0.250000 Sb\n0.000000 0.000000 0.000000 Ru\n0.500000 0.500000 0.500000 Ru\n0.785784 0.869256 0.000000 C\n0.285784 0.630744 0.500000 C\n0.714216 0.369256 0.500000 C\n0.630744 0.714216 0.500000 C\n0.869256 0.214216 0.000000 C\n0.130744 0.785784 0.000000 C\n0.000000 0.000000 0.833919 C\n0.500000 0.500000 0.333919 C\n0.500000 0.500000 0.666081 C\n0.000000 0.000000 0.166081 C\n0.369256 0.285784 0.500000 C\n0.214216 0.130744 0.000000 C\n0.500000 0.500000 0.759600 O\n0.703522 0.834640 0.500000 O\n0.000000 0.000000 0.740400 O\n0.000000 0.000000 0.259600 O\n0.500000 0.500000 0.240400 O\n0.296479 0.165360 0.500000 O\n0.165360 0.703522 0.500000 O\n0.834640 0.296479 0.500000 O\n0.203521 0.665361 0.000000 O\n0.796479 0.334640 0.000000 O\n0.334640 0.203521 0.000000 O\n0.665361 0.796479 0.000000 O\n0.888177 0.624101 0.863133 F\n0.667908 0.832093 0.250000 F\n0.332093 0.167908 0.250000 F\n0.611824 0.124101 0.636867 F\n0.388177 0.875900 0.636867 F\n0.624101 0.111824 0.863133 F\n0.124101 0.388177 0.636867 F\n0.875900 0.611824 0.636867 F\n0.111824 0.375900 0.863133 F\n0.888177 0.624101 0.136867 F\n0.832093 0.332093 0.250000 F\n0.611824 0.124101 0.363133 F\n0.375900 0.888177 0.136867 F\n0.875900 0.611824 0.363133 F\n0.124101 0.388177 0.363133 F\n0.111824 0.375900 0.136867 F\n0.624101 0.111824 0.136867 F\n0.667908 0.832093 0.750000 F\n0.167908 0.667908 0.750000 F\n0.388177 0.875900 0.363133 F\n0.167908 0.667908 0.250000 F\n0.332093 0.167908 0.750000 F\n0.375900 0.888177 0.863133 F\n0.832093 0.332093 0.750000 F\n",
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{
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"structure_string": "Rb8 S20\n1.0\n6.564273 0.000000 0.000000\n0.000000 6.850009 0.000000\n0.000000 0.000000 17.519980\nRb S\n8 20\ndirect\n0.424898 0.749883 0.338433 Rb\n0.924898 0.750117 0.661567 Rb\n0.575101 0.249883 0.161567 Rb\n0.075101 0.250117 0.838433 Rb\n0.885801 0.581425 0.014689 Rb\n0.385802 0.918576 0.985311 Rb\n0.114198 0.081425 0.485311 Rb\n0.614198 0.418575 0.514689 Rb\n0.909352 0.080209 0.024197 S\n0.430982 0.869579 0.623854 S\n0.930982 0.630422 0.376146 S\n0.945052 0.386428 0.303216 S\n0.069017 0.130422 0.123854 S\n0.445052 0.113572 0.696784 S\n0.409352 0.419791 0.975803 S\n0.569017 0.369578 0.876146 S\n0.090648 0.580209 0.475803 S\n0.745911 0.832111 0.848799 S\n0.254089 0.332111 0.651201 S\n0.754088 0.167889 0.348799 S\n0.554948 0.613572 0.803216 S\n0.245911 0.667889 0.151201 S\n0.952028 0.247198 0.656920 S\n0.452028 0.252802 0.343080 S\n0.047972 0.747198 0.843080 S\n0.547971 0.752802 0.156920 S\n0.590647 0.919791 0.524197 S\n0.054948 0.886428 0.196784 S\n",
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{
"id": "jvasp-85031",
"created_at": "2022-09-04T14:37:15.567366Z",
"updated_at": "2022-09-04T14:37:15.567386Z",
"structure_string": "Al2 Cr1 Tc1\n1.0\n-8.893479 -0.000000 -5.134653\n-8.953624 -0.003012 5.238828\n-5.947615 8.499267 0.032266\nAl Cr Tc\n2 1 1\ndirect\n0.738367 0.000000 0.000000 Al\n0.261633 0.000000 0.000000 Al\n0.000000 0.000000 0.000000 Cr\n0.500000 0.000000 0.000000 Tc\n",
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{
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"created_at": "2022-09-04T14:37:33.415841Z",
"updated_at": "2022-09-04T14:37:33.415860Z",
"structure_string": "K4 Hg6 Ge4 S16\n1.0\n6.416210 -0.086616 -0.000000\n-0.990436 6.339896 0.000000\n-0.000000 -0.000000 19.368478\nK Hg Ge S\n4 6 4 16\ndirect\n0.049300 0.635212 0.618465 K\n0.635211 0.049300 0.381535 K\n0.549300 0.135211 0.881535 K\n0.135211 0.549301 0.118465 K\n0.486555 0.486556 0.500000 Hg\n0.117254 0.199701 0.743780 Hg\n0.199701 0.117254 0.256220 Hg\n0.617253 0.699701 0.756220 Hg\n0.699700 0.617254 0.243780 Hg\n0.986555 0.986556 0.000000 Hg\n0.554031 0.124109 0.632729 Ge\n0.124109 0.554032 0.367271 Ge\n0.054031 0.624109 0.867271 Ge\n0.624109 0.054031 0.132729 Ge\n0.276028 0.696170 0.272943 S\n0.780846 0.593889 0.367952 S\n0.776028 0.196169 0.227057 S\n0.722643 0.253994 0.534442 S\n0.253994 0.722644 0.465558 S\n0.222643 0.753995 0.965558 S\n0.753994 0.222643 0.034442 S\n0.212011 0.164957 0.621617 S\n0.164957 0.212011 0.378383 S\n0.712010 0.664957 0.878383 S\n0.664957 0.712011 0.121617 S\n0.093889 0.280846 0.867952 S\n0.280846 0.093889 0.132049 S\n0.593889 0.780846 0.632049 S\n0.196169 0.776029 0.772944 S\n0.696169 0.276028 0.727057 S\n",
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{
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{
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}