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{
"id": "jvasp-26816",
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"structure_string": "Y4 Se4 O12 F4\n1.0\n0.000000 6.632381 0.028630\n6.899237 0.000000 0.000000\n0.000000 -1.129472 -7.105696\nY Se O F\n4 4 12 4\ndirect\n0.139304 0.360030 0.323728 Y\n0.860696 0.860030 0.176272 Y\n0.860697 0.639970 0.676272 Y\n0.139304 0.139970 0.823729 Y\n0.644572 0.116785 0.708881 Se\n0.355428 0.883215 0.291120 Se\n0.644572 0.383215 0.208881 Se\n0.355429 0.616785 0.791120 Se\n0.512774 0.812137 0.137570 O\n0.177195 0.803638 0.783096 O\n0.487226 0.312137 0.362430 O\n0.824424 0.534800 0.352020 O\n0.822806 0.303638 0.716905 O\n0.175576 0.465201 0.647980 O\n0.177195 0.696362 0.283096 O\n0.822805 0.196362 0.216904 O\n0.824424 0.965201 0.852021 O\n0.512774 0.687864 0.637571 O\n0.175576 0.034800 0.147980 O\n0.487226 0.187863 0.862430 O\n0.169718 0.389197 0.022963 F\n0.830282 0.889197 0.477037 F\n0.830282 0.610804 0.977038 F\n0.169719 0.110804 0.522963 F\n",
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{
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"structure_string": "Li4 Mn4 F16\n1.0\n0.000000 5.880368 -0.016290\n4.660463 0.000000 0.000000\n0.000000 0.003886 -10.382970\nLi Mn F\n4 4 16\ndirect\n0.124160 0.464630 0.859731 Li\n0.124160 0.035369 0.359731 Li\n0.875841 -0.035369 0.640269 Li\n0.875841 0.535369 0.140269 Li\n0.366200 -0.014914 0.633114 Mn\n0.366200 0.514914 0.133114 Mn\n0.633801 0.485086 0.866886 Mn\n0.633801 0.014914 0.366886 Mn\n0.861063 0.208400 0.451223 F\n0.861063 0.291599 0.951223 F\n0.602327 0.720764 0.049707 F\n0.602327 0.779235 0.549707 F\n0.606508 0.304632 0.209033 F\n0.606509 0.195368 0.709033 F\n0.393492 0.804631 0.290967 F\n0.138938 0.708400 0.048777 F\n0.397674 0.220765 0.450293 F\n0.397674 0.279235 0.950293 F\n0.861821 0.696491 0.787055 F\n0.138938 0.791599 0.548777 F\n0.138180 0.303509 0.212944 F\n0.138180 0.196491 0.712944 F\n0.393493 0.695368 0.790967 F\n0.861821 0.803509 0.287056 F\n",
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{
"id": "jvasp-44623",
"created_at": "2022-09-04T14:38:11.419818Z",
"updated_at": "2022-09-04T14:38:11.419842Z",
"structure_string": "Mn6 Fe2 O16\n1.0\n5.669855 0.000019 0.000077\n-2.834912 4.910210 -0.000153\n0.000172 -0.000297 8.605487\nMn Fe O\n6 2 16\ndirect\n0.167326 0.832694 0.209306 Mn\n0.167320 0.334650 0.209281 Mn\n0.665364 0.832697 0.209295 Mn\n0.334635 0.167332 0.709294 Mn\n0.832674 0.665368 0.709306 Mn\n0.832679 0.167329 0.709281 Mn\n0.333332 0.666665 0.488715 Fe\n0.666667 0.333333 0.988715 Fe\n0.829968 0.659919 0.100375 O\n0.666661 0.333335 0.595583 O\n0.522375 0.044767 0.841648 O\n0.522379 0.477636 0.841676 O\n0.659910 0.829942 0.600367 O\n0.340090 0.170032 0.100366 O\n0.477624 0.522390 0.341647 O\n0.000002 0.000039 0.319602 O\n0.170045 0.340083 0.600357 O\n0.999997 0.000037 0.819603 O\n0.955239 0.477636 0.841662 O\n0.333339 0.666674 0.095583 O\n0.044760 0.522394 0.341661 O\n0.170031 0.829949 0.600375 O\n0.477620 0.955256 0.341676 O\n0.829954 0.170039 0.100357 O\n",
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{
"id": "jvasp-41050",
"created_at": "2022-09-04T14:38:29.012661Z",
"updated_at": "2022-09-04T14:38:29.012682Z",
"structure_string": "Na6 Np2 H4 O12\n1.0\n0.000000 -2.955824 -5.225510\n0.000000 -2.955824 5.225510\n-10.052457 2.955824 0.000000\nNa Np H O\n6 2 4 12\ndirect\n0.131410 0.868589 0.000000 Na\n0.904956 0.318315 0.176046 Na\n0.978908 0.892268 0.323953 Na\n0.381410 0.618587 0.500000 Na\n0.107731 0.021091 0.676045 Na\n0.681686 0.095044 0.823955 Na\n0.470762 0.529238 0.000000 Np\n0.720762 0.279236 0.500000 Np\n0.573206 0.482190 0.711085 H\n0.112120 0.521106 0.788915 H\n0.478895 0.887880 0.211086 H\n0.517810 0.426795 0.288916 H\n0.671813 0.733674 0.883806 O\n0.814933 0.615286 0.112660 O\n0.266326 0.328188 0.116194 O\n0.518674 0.892711 0.122569 O\n0.646108 0.520143 0.377431 O\n0.400134 0.961993 0.383806 O\n0.952275 0.252625 0.387340 O\n0.747375 0.047726 0.612660 O\n0.038007 0.599866 0.616195 O\n0.479858 0.353892 0.622569 O\n0.107290 0.481325 0.877431 O\n0.384715 0.185067 0.887340 O\n",
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{
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"created_at": "2022-09-04T14:38:18.346663Z",
"updated_at": "2022-09-04T14:38:18.346688Z",
"structure_string": "Rb4 P4 O8 F8\n1.0\n6.625416 -0.000000 0.000000\n-0.000000 7.654423 0.000000\n0.000000 0.000000 7.837943\nRb P O F\n4 4 8 8\ndirect\n0.250000 0.355547 0.631887 Rb\n0.750000 0.855547 0.868112 Rb\n0.750000 0.644453 0.368112 Rb\n0.250000 0.144453 0.131888 Rb\n0.750000 0.318659 0.880080 P\n0.250000 0.681341 0.119920 P\n0.250000 0.818659 0.619920 P\n0.750000 0.181341 0.380080 P\n0.053459 0.725767 0.619352 O\n0.053459 0.774233 0.119353 O\n0.446541 0.725767 0.619352 O\n0.553459 0.274233 0.380647 O\n0.946542 0.225767 0.880647 O\n0.553459 0.225767 0.880647 O\n0.446541 0.774233 0.119353 O\n0.946542 0.274233 0.380647 O\n0.750000 0.455307 0.725575 F\n0.750000 0.038437 0.529102 F\n0.250000 0.955307 0.774424 F\n0.250000 0.544693 0.274424 F\n0.750000 0.044693 0.225575 F\n0.250000 0.961563 0.470898 F\n0.750000 0.461563 0.029102 F\n0.250000 0.538437 0.970898 F\n",
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{
"id": "jvasp-25593",
"created_at": "2022-09-04T14:38:18.548430Z",
"updated_at": "2022-09-04T14:38:18.548450Z",
"structure_string": "Ca2 Al4 B4 O14\n1.0\n4.789528 -0.005649 15.138763\n2.332962 4.182929 15.138763\n-0.009633 -0.005649 15.878337\nCa Al B O\n2 4 4 14\ndirect\n0.000000 0.000000 0.000000 Ca\n0.500000 0.500000 0.500000 Ca\n0.286102 0.286102 0.286101 Al\n0.786102 0.786102 0.786101 Al\n0.713899 0.713898 0.713898 Al\n0.213898 0.213898 0.213898 Al\n0.634470 0.634469 0.634469 B\n0.865531 0.865531 0.865530 B\n0.365531 0.365531 0.365530 B\n0.134469 0.134469 0.134469 B\n0.250000 0.250000 0.250000 O\n0.436475 0.097746 0.872059 O\n0.902254 0.127941 0.563525 O\n0.597747 0.936474 0.372059 O\n0.063526 0.627941 0.402253 O\n0.936475 0.372059 0.597746 O\n0.372060 0.597746 0.936474 O\n0.127941 0.563526 0.902253 O\n0.563526 0.902254 0.127940 O\n0.627941 0.402253 0.063525 O\n0.402254 0.063525 0.627940 O\n0.872060 0.436474 0.097746 O\n0.097746 0.872059 0.436474 O\n0.750001 0.750000 0.749999 O\n",
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{
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"structure_string": "Sr8 B4 N8 F4\n1.0\n3.907777 0.000000 0.000000\n0.000000 9.894139 0.000000\n0.000000 0.000000 10.238087\nSr B N F\n8 4 8 4\ndirect\n0.250000 0.677379 0.019529 Sr\n0.750001 0.822622 0.519529 Sr\n0.250000 0.177379 0.480472 Sr\n0.750001 0.322622 0.980472 Sr\n0.250000 0.526126 0.660904 Sr\n0.750001 0.473874 0.339096 Sr\n0.250000 0.026126 0.839096 Sr\n0.750001 0.973874 0.160904 Sr\n0.250000 0.228634 0.172917 B\n0.750001 0.771366 0.827083 B\n0.250000 0.728634 0.327083 B\n0.750001 0.271366 0.672917 B\n0.250000 0.647252 0.433394 N\n0.750001 0.352748 0.566606 N\n0.250000 0.147252 0.066606 N\n0.750001 0.182970 0.771133 N\n0.250000 0.317030 0.271133 N\n0.750001 0.682970 0.728868 N\n0.250000 0.817030 0.228868 N\n0.750001 0.852748 0.933395 N\n0.250000 0.453739 0.898396 F\n0.750001 0.546261 0.101604 F\n0.750001 0.046261 0.398396 F\n0.250000 0.953739 0.601604 F\n",
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{
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"structure_string": "S8 N8 F8\n1.0\n9.141725 -0.000000 -0.000000\n0.000000 9.141725 -0.000000\n-0.000000 0.000000 4.165396\nS N F\n8 8 8\ndirect\n0.287413 0.473812 0.415365 S\n0.712588 0.526189 0.415365 S\n0.473812 0.712588 0.584636 S\n0.526189 0.287413 0.584636 S\n0.973812 0.787413 0.915366 S\n0.212588 0.973812 0.084635 S\n0.787413 0.026189 0.084635 S\n0.026189 0.212588 0.915366 S\n0.616454 0.630031 0.666378 N\n0.130031 0.116454 0.166378 N\n0.883546 0.130031 0.833623 N\n0.116454 0.869970 0.833623 N\n0.869970 0.883546 0.166378 N\n0.383546 0.369969 0.666378 N\n0.369969 0.616454 0.333623 N\n0.630031 0.383546 0.333623 N\n0.981811 0.331577 0.204826 F\n0.018189 0.668423 0.204826 F\n0.668423 0.981811 0.795175 F\n0.831578 0.481811 0.704827 F\n0.481811 0.168423 0.295174 F\n0.518190 0.831578 0.295174 F\n0.331577 0.018189 0.795175 F\n0.168423 0.518190 0.704827 F\n",
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{
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"created_at": "2022-09-04T14:38:10.686887Z",
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"structure_string": "Li2 Cr6 O16\n1.0\n1.960487 4.573546 0.074813\n-0.017171 -0.011272 12.311334\n4.975981 -0.020480 0.074813\nLi Cr O\n2 6 16\ndirect\n-0.000001 0.000001 -0.000001 Li\n0.000000 0.499999 0.000000 Li\n0.641884 0.127659 0.641883 Cr\n0.641862 0.627645 0.641861 Cr\n0.358140 0.372353 0.358139 Cr\n0.358117 0.872341 0.358116 Cr\n0.000012 0.250006 0.000012 Cr\n-0.000012 0.749994 -0.000012 Cr\n0.780995 0.635024 0.268686 O\n0.781015 0.135037 0.268708 O\n0.731292 0.864963 0.218985 O\n0.731316 0.364975 0.219007 O\n0.268686 0.635024 0.780994 O\n0.268708 0.135037 0.781014 O\n0.228749 0.770733 0.228748 O\n0.259829 0.985836 0.259828 O\n0.771230 0.729253 0.771229 O\n0.771252 0.229268 0.771251 O\n0.219007 0.364975 0.731315 O\n0.259852 0.485848 0.259852 O\n0.740149 0.514150 0.740149 O\n0.740173 0.014165 0.740172 O\n0.228772 0.270745 0.228771 O\n0.218985 0.864963 0.731291 O\n",
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{
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"created_at": "2022-09-04T14:38:18.283210Z",
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"structure_string": "Sm4 Sb4 O16\n1.0\n0.000000 7.652482 -0.025640\n5.487864 0.000000 0.000000\n0.000000 -1.260219 -7.576660\nSm Sb O\n4 4 16\ndirect\n0.104604 0.273625 0.853640 Sm\n0.395396 0.773625 0.146360 Sm\n0.895396 0.726374 0.146360 Sm\n0.604604 0.226375 0.853640 Sm\n0.305178 0.769735 0.662928 Sb\n0.194822 0.269735 0.337072 Sb\n0.694822 0.230265 0.337072 Sb\n0.805178 0.730264 0.662928 Sb\n0.694882 0.406164 0.565736 O\n0.805117 0.906164 0.434264 O\n0.375453 0.500442 0.827985 O\n0.124547 0.000442 0.172015 O\n0.624547 0.499557 0.172015 O\n0.875453 -0.000442 0.827985 O\n0.559293 0.872574 0.668118 O\n0.827557 0.520040 0.882797 O\n0.440707 0.127425 0.331882 O\n0.059293 0.627424 0.668118 O\n0.194882 0.093835 0.565736 O\n0.672443 0.020041 0.117203 O\n0.172443 0.479959 0.117203 O\n0.327557 0.979958 0.882797 O\n0.940706 0.372575 0.331882 O\n0.305118 0.593835 0.434264 O\n",
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{
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"structure_string": "Sm8 I16\n1.0\n7.323935 -0.000000 0.000000\n0.000000 8.246333 0.000000\n0.000000 0.000000 13.984730\nSm I\n8 16\ndirect\n0.672595 0.550084 0.094830 Sm\n0.172595 0.949915 0.094830 Sm\n0.672595 0.050084 0.405170 Sm\n0.827404 0.550084 0.594830 Sm\n0.827404 0.050084 0.905170 Sm\n0.327405 0.449916 0.905170 Sm\n0.327405 0.949915 0.594830 Sm\n0.172595 0.449916 0.405170 Sm\n0.482700 0.795115 0.952696 I\n0.295392 0.114901 0.296405 I\n0.517300 0.704884 0.452696 I\n0.704608 0.385099 0.796405 I\n0.517300 0.204884 0.047304 I\n0.204608 0.114901 0.796405 I\n0.017300 0.795115 0.452696 I\n0.795391 0.885099 0.203595 I\n0.982699 0.704884 0.952696 I\n0.295392 0.614901 0.203595 I\n0.017300 0.295116 0.047304 I\n0.795391 0.385099 0.296405 I\n0.704608 0.885099 0.703595 I\n0.204608 0.614901 0.703595 I\n0.982699 0.204884 0.547304 I\n0.482700 0.295116 0.547304 I\n",
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"volume_molar": 21.193324909377196,
"formula_full": "Sm8 I16",
"formula_reduced": "SmI2",
"formula_anonymous": "AB2",
"energy_above_hull": 0.039139875,
"spacegroup": 61
},
{
"id": "jvasp-52255",
"created_at": "2022-09-04T14:38:04.842883Z",
"updated_at": "2022-09-04T14:38:04.842907Z",
"structure_string": "Ca2 H8 S2 O12\n1.0\n5.640635 0.000000 0.110188\n-2.820318 7.659719 -0.055094\n2.673788 0.000000 5.747731\nCa H S O\n2 8 2 12\ndirect\n0.324520 0.149042 0.250000 Ca\n0.675478 0.850958 0.750001 Ca\n0.099787 0.655473 0.029609 H\n0.055687 0.655473 0.470392 H\n0.244640 0.493075 0.474298 H\n0.251566 0.506925 0.974298 H\n0.748432 0.493075 0.025703 H\n0.755358 0.506925 0.525703 H\n0.944312 0.344527 0.529609 H\n0.900212 0.344527 0.970392 H\n0.330973 0.161946 0.750000 S\n0.669026 0.838054 0.250001 S\n0.421320 0.049318 0.844075 O\n0.145732 0.367208 0.472235 O\n0.578678 0.950682 0.155926 O\n0.429757 0.730046 0.448737 O\n0.278524 0.632792 0.972235 O\n0.127998 0.049318 0.655925 O\n0.800286 0.730046 0.051264 O\n0.199713 0.269954 0.948737 O\n0.872000 0.950682 0.344076 O\n0.721475 0.367208 0.027766 O\n0.570241 0.269954 0.551263 O\n0.854267 0.632792 0.527766 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Ca",
"H",
"S",
"O"
],
"chemical_system": "Ca-H-O-S",
"density": 2.3236293431398685,
"density_atomic": 0.09753008331911375,
"volume": 246.07791958377757,
"volume_molar": 6.174649456922788,
"formula_full": "Ca2 H8 S2 O12",
"formula_reduced": "CaH4SO6",
"formula_anonymous": "ABC4D6",
"energy_above_hull": 2.527937618333333,
"spacegroup": 15
}
]
}