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{
"id": "mp-1191096",
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{
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"spacegroup": 14
},
{
"id": "mp-554519",
"created_at": "2022-09-04T14:40:55.135540Z",
"structure_string": "Gd4 Ti1 Se4 O4\n1.0\n1.888658 7.984585 0.000000\n-1.888658 7.984585 0.000000\n0.000000 4.579108 8.639714\nGd Ti Se O\n4 1 4 4\ndirect\n0.524792 0.524792 0.669440 Gd\n0.475208 0.475208 0.330560 Gd\n0.223581 0.223581 0.674068 Gd\n0.776419 0.776419 0.325932 Gd\n0.000000 0.000000 0.000000 Ti\n0.884484 0.884484 0.631769 Se\n0.378539 0.378539 0.016105 Se\n0.115516 0.115516 0.368231 Se\n0.621461 0.621461 0.983895 Se\n0.317085 0.317085 0.409948 O\n0.948417 0.948417 0.220574 O\n0.051583 0.051583 0.779426 O\n0.682915 0.682915 0.590052 O\n",
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"formula_full": "Gd4 Ti1 Se4 O4",
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{
"id": "mp-1518321",
"created_at": "2022-09-04T14:40:55.144340Z",
"structure_string": "Sr8 Nd4 Bi4 O24\n1.0\n8.687437 -0.000000 -0.000000\n0.000000 8.687437 0.000000\n0.000000 -0.000000 8.687437\nSr Nd Bi O\n8 4 4 24\ndirect\n0.500000 0.500000 0.500000 Sr\n-0.000000 -0.000000 -0.000000 Sr\n-0.000000 -0.000000 0.500000 Sr\n-0.000000 0.500000 -0.000000 Sr\n0.500000 -0.000000 -0.000000 Sr\n0.500000 0.500000 -0.000000 Sr\n0.500000 -0.000000 0.500000 Sr\n-0.000000 0.500000 0.500000 Sr\n0.250000 0.250000 0.250000 Nd\n0.250000 0.750000 0.750000 Nd\n0.750000 0.250000 0.750000 Nd\n0.750000 0.750000 0.250000 Nd\n0.750000 0.750000 0.750000 Bi\n0.750000 0.250000 0.250000 Bi\n0.250000 0.750000 0.250000 Bi\n0.250000 0.250000 0.750000 Bi\n0.211714 0.298968 0.511459 O\n0.211714 0.701032 0.488541 O\n0.788286 0.298968 0.488541 O\n0.788286 0.701032 0.511459 O\n0.298968 0.511459 0.211714 O\n0.701032 0.488541 0.211714 O\n0.298968 0.488541 0.788286 O\n0.701032 0.511459 0.788286 O\n0.511459 0.211714 0.298968 O\n0.488541 0.211714 0.701032 O\n0.488541 0.788286 0.298968 O\n0.511459 0.788286 0.701032 O\n0.288286 0.201032 0.988541 O\n0.288286 0.798968 0.011459 O\n0.711714 0.201032 0.011459 O\n0.711714 0.798968 0.988541 O\n0.201032 0.988541 0.288286 O\n0.798968 0.011459 0.288286 O\n0.201032 0.011459 0.711714 O\n0.798968 0.988541 0.711714 O\n0.988541 0.288286 0.201032 O\n0.011459 0.288286 0.798968 O\n0.011459 0.711714 0.201032 O\n0.988541 0.711714 0.798968 O\n",
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"formula_full": "Sr8 Nd4 Bi4 O24",
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{
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"structure_string": "Lu2 Mg1 Al1\n1.0\n0.000000 3.604614 3.604614\n3.604614 0.000000 3.604614\n3.604614 3.604614 0.000000\nLu Mg Al\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Lu\n0.750000 0.750000 0.750000 Lu\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Al\n",
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{
"id": "mp-766317",
"created_at": "2022-09-04T14:40:55.159276Z",
"structure_string": "Ba8 Ca4 I24\n1.0\n8.294869 0.000000 0.000000\n0.000000 9.440439 0.000000\n0.000000 0.000000 23.739170\nBa Ca I\n8 4 24\ndirect\n0.267385 0.334253 0.158662 Ba\n0.767385 0.665747 0.158662 Ba\n0.767385 0.165747 0.341338 Ba\n0.267385 0.834253 0.341338 Ba\n0.732615 0.165747 0.658662 Ba\n0.232615 0.834253 0.658662 Ba\n0.232615 0.334253 0.841338 Ba\n0.732615 0.665747 0.841338 Ba\n0.750000 0.148713 0.000000 Ca\n0.250000 0.851287 0.000000 Ca\n0.250000 0.351287 0.500000 Ca\n0.750000 0.648713 0.500000 Ca\n0.948779 0.920588 0.075905 I\n0.448779 0.079412 0.075905 I\n0.920607 0.383026 0.076386 I\n0.420607 0.616974 0.076386 I\n0.112778 0.609744 0.238824 I\n0.612778 0.390256 0.238824 I\n0.112778 0.109744 0.261176 I\n0.612778 0.890256 0.261176 I\n0.420607 0.116974 0.423614 I\n0.920607 0.883026 0.423614 I\n0.948779 0.420588 0.424095 I\n0.448779 0.579412 0.424095 I\n0.551221 0.420588 0.575905 I\n0.051221 0.579412 0.575905 I\n0.079393 0.116974 0.576386 I\n0.579393 0.883026 0.576386 I\n0.387222 0.109744 0.738824 I\n0.887222 0.890256 0.738824 I\n0.887222 0.390256 0.761176 I\n0.387222 0.609744 0.761176 I\n0.579393 0.383026 0.923614 I\n0.079393 0.616974 0.923614 I\n0.051221 0.079412 0.924095 I\n0.551221 0.920588 0.924095 I\n",
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{
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"structure_string": "Cs1 Mg6 Cr1 O8\n1.0\n4.591778 0.000000 0.000000\n0.000000 4.591778 0.000000\n0.000000 0.000000 9.095768\nCs Mg Cr O\n1 6 1 8\ndirect\n0.000000 0.000000 0.000000 Cs\n0.500000 0.500000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.000000 0.500000 0.266907 Mg\n0.000000 0.500000 0.733093 Mg\n0.500000 0.000000 0.266907 Mg\n0.500000 0.000000 0.733093 Mg\n0.000000 0.000000 0.500000 Cr\n0.000000 0.000000 0.286525 O\n0.000000 0.000000 0.713475 O\n0.500000 0.500000 0.255319 O\n0.500000 0.500000 0.744681 O\n0.000000 0.500000 0.000000 O\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.000000 O\n0.500000 0.000000 0.500000 O\n",
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"density": 3.971934014524147,
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"volume": 191.77904004423254,
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"formula_full": "Cs1 Mg6 Cr1 O8",
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{
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"structure_string": "Ba3 In2 O6\n1.0\n-2.128835 2.128835 10.991344\n2.128835 -2.128835 10.991344\n2.128835 2.128835 -10.991344\nBa In O\n3 2 6\ndirect\n0.683021 0.683021 0.000000 Ba\n0.316979 0.316979 0.000000 Ba\n0.500000 0.500000 0.000000 Ba\n0.897163 0.897163 0.000000 In\n0.102837 0.102837 0.000000 In\n0.801376 0.801376 0.000000 O\n0.198624 0.198624 0.000000 O\n0.416087 0.916087 0.500000 O\n0.916087 0.416087 0.500000 O\n0.583913 0.083913 0.500000 O\n0.083913 0.583913 0.500000 O\n",
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{
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"structure_string": "Rb4 Te2 H24 O20\n1.0\n7.156334 0.000000 0.000000\n-0.621760 8.411220 0.000000\n-1.330936 -2.061761 9.131152\nRb Te H O\n4 2 24 20\ndirect\n0.939288 0.131645 0.707827 Rb\n0.561074 0.538168 0.203947 Rb\n0.060712 0.868355 0.292173 Rb\n0.438926 0.461832 0.796053 Rb\n0.132072 0.428538 0.387755 Te\n0.867928 0.571462 0.612245 Te\n0.390552 0.142468 0.305742 H\n0.402773 0.049277 0.627730 H\n0.503898 0.054556 0.184862 H\n0.288754 0.137682 0.962158 H\n0.192404 0.863388 0.822049 H\n0.712079 0.150340 0.021452 H\n0.586601 0.358231 0.501180 H\n0.911653 0.381927 0.062239 H\n0.783049 0.704114 0.945902 H\n0.088347 0.618073 0.937761 H\n0.830696 0.426918 0.912700 H\n0.863183 0.240018 0.409293 H\n0.711246 0.862318 0.037842 H\n0.413399 0.641769 0.498820 H\n0.678952 0.831113 0.473120 H\n0.609448 0.857532 0.694258 H\n0.597227 0.950723 0.372270 H\n0.169304 0.573082 0.087300 H\n0.807596 0.136612 0.177951 H\n0.216951 0.295886 0.054098 H\n0.321048 0.168887 0.526880 H\n0.287921 0.849660 0.978548 H\n0.496102 0.945444 0.815138 H\n0.136817 0.759982 0.590707 H\n0.880626 0.571368 0.812771 O\n0.714212 0.909433 0.413840 O\n0.799559 0.357340 0.981594 O\n0.351484 0.320521 0.417601 O\n0.718821 0.744383 0.031068 O\n0.281179 0.255617 0.968932 O\n0.094780 0.445010 0.599387 O\n0.708922 0.080881 0.093149 O\n0.956430 0.219314 0.340802 O\n0.119374 0.428632 0.187229 O\n0.043570 0.780686 0.659198 O\n0.200441 0.642660 0.018406 O\n0.420379 0.032929 0.255280 O\n0.281647 0.649556 0.449417 O\n0.285788 0.090567 0.586160 O\n0.648516 0.679479 0.582399 O\n0.905220 0.554990 0.400613 O\n0.291078 0.919119 0.906851 O\n0.579621 0.967071 0.744720 O\n0.718353 0.350444 0.550583 O\n",
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{
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{
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"structure_string": "Mg14 Si8\n1.0\n5.156543 0.000000 0.000000\n-0.677336 5.944788 0.000000\n-1.226780 -0.828769 14.187668\nMg Si\n14 8\ndirect\n0.631739 0.093526 0.090730 Mg\n0.292145 0.456128 0.360508 Mg\n0.771133 0.428212 0.494491 Mg\n0.720747 0.125517 0.300067 Mg\n0.520759 0.606224 0.157949 Mg\n0.791313 0.714989 0.693016 Mg\n0.822586 0.217404 0.694169 Mg\n0.739946 0.921301 0.485842 Mg\n0.138499 0.270957 0.007410 Mg\n0.036303 0.759851 0.047553 Mg\n0.585424 0.234239 0.884870 Mg\n0.513668 0.736132 0.906166 Mg\n0.264839 0.698920 0.567362 Mg\n0.261847 0.198014 0.548954 Mg\n0.032254 0.945931 0.858860 Si\n0.010589 0.436055 0.184578 Si\n0.827994 0.630108 0.323251 Si\n0.326138 0.447923 0.733343 Si\n0.008080 0.532862 0.858126 Si\n0.200593 0.069822 0.201217 Si\n0.190746 0.952966 0.373001 Si\n0.309067 0.019211 0.724859 Si\n",
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"formula_anonymous": "A4B7",
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"energy_per_atom": -2.890391803636364,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -64.15661968,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.00072,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:58.786000Z",
"spacegroup": 1
}
]
}