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{
"id": "mp-1380099",
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"structure_string": "Li2 Fe8 B8 O24\n1.0\n5.226504 0.000000 0.000000\n-0.138827 9.158103 0.000000\n-2.470072 -4.609614 10.092068\nLi Fe B O\n2 8 8 24\ndirect\n0.715269 0.272156 0.101392 Li\n0.516027 0.504449 0.346755 Li\n0.980742 0.353813 0.621355 Fe\n0.740030 0.926031 0.123235 Fe\n0.510890 0.148390 0.370485 Fe\n0.762006 0.566962 0.870850 Fe\n0.235623 0.448613 0.117056 Fe\n0.470481 0.850781 0.621350 Fe\n0.037229 0.660199 0.373859 Fe\n0.265783 0.063840 0.871283 Fe\n0.968863 0.684534 0.626743 B\n0.737687 0.603498 0.126745 B\n0.536675 0.813007 0.371968 B\n0.765375 0.894074 0.871690 B\n0.473090 0.187613 0.619488 B\n0.232356 0.107029 0.119856 B\n0.014326 0.318068 0.371867 B\n0.266364 0.392674 0.873029 B\n0.970700 0.096195 0.117818 O\n0.894015 0.715128 0.156939 O\n0.835833 0.509043 0.071530 O\n0.849903 0.210152 0.348525 O\n0.933546 0.422676 0.420816 O\n0.750992 0.848611 0.313707 O\n0.733896 0.669094 0.670521 O\n0.500812 0.582075 0.156073 O\n0.380717 0.207425 0.170309 O\n0.532999 0.077760 0.569803 O\n0.629508 0.306197 0.619534 O\n0.364527 0.023989 0.068731 O\n0.632983 0.977243 0.923048 O\n0.411130 0.681296 0.380879 O\n0.462354 0.919012 0.423087 O\n0.623606 0.789014 0.825199 O\n0.534376 0.397379 0.892524 O\n0.261402 0.331320 0.341000 O\n0.245232 0.170739 0.667269 O\n0.034507 0.575626 0.580248 O\n0.124411 0.804748 0.627189 O\n0.126095 0.486040 0.911464 O\n0.132315 0.287832 0.823959 O\n0.019709 0.916348 0.866895 O\n",
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{
"id": "mp-1111531",
"created_at": "2022-09-04T14:44:23.028720Z",
"structure_string": "Na2 Lu1 Ag1 Cl6\n1.0\n0.000000 5.261266 5.261266\n5.261266 0.000000 5.261266\n5.261266 5.261266 0.000000\nNa Lu Ag Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Na\n0.250000 0.250000 0.250000 Na\n0.000000 0.000000 0.000000 Lu\n0.500000 0.500000 0.500000 Ag\n0.756520 0.243480 0.243480 Cl\n0.243480 0.243480 0.756520 Cl\n0.243480 0.756520 0.756520 Cl\n0.243480 0.756520 0.243480 Cl\n0.756520 0.243480 0.756520 Cl\n0.756520 0.756520 0.243480 Cl\n",
"nsites": 10,
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"elements": [
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],
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"density": 3.0872588234520144,
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"volume": 291.2733656766375,
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"formula_full": "Na2 Lu1 Ag1 Cl6",
"formula_reduced": "Na2LuAgCl6",
"formula_anonymous": "ABC2D6",
"energy": -40.61116064,
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"updated_at": "2021-11-28T01:36:21.852000Z",
"spacegroup": 225
},
{
"id": "mp-1021362",
"created_at": "2022-09-04T14:44:23.039157Z",
"structure_string": "Mg12 Ti2 Bi2\n1.0\n5.110293 0.000000 0.000000\n0.000000 6.500153 0.000000\n0.000000 0.000000 10.869373\nMg Ti Bi\n12 2 2\ndirect\n0.000000 0.741022 0.579682 Mg\n0.000000 0.258978 0.579682 Mg\n0.000000 0.000000 0.335278 Mg\n0.500000 0.745822 0.415706 Mg\n0.500000 0.254178 0.415706 Mg\n0.500000 0.000000 0.166522 Mg\n0.000000 0.241022 0.079682 Mg\n0.000000 0.758978 0.079682 Mg\n0.000000 0.500000 0.835278 Mg\n0.500000 0.245822 0.915706 Mg\n0.500000 0.754178 0.915706 Mg\n0.500000 0.500000 0.666522 Mg\n0.000000 0.000000 0.834390 Ti\n0.000000 0.500000 0.334390 Ti\n0.500000 0.000000 0.673032 Bi\n0.500000 0.500000 0.173032 Bi\n",
"nsites": 16,
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"density": 3.7039274891977243,
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"formula_full": "Mg12 Ti2 Bi2",
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"spacegroup": 38
},
{
"id": "mp-1112054",
"created_at": "2022-09-04T14:44:23.039899Z",
"structure_string": "Cs1 K2 As1 Cl6\n1.0\n0.000000 5.728671 5.728671\n5.728671 0.000000 5.728671\n5.728671 5.728671 0.000000\nCs K As Cl\n1 2 1 6\ndirect\n0.500000 0.500000 0.500000 Cs\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.000000 0.000000 0.000000 As\n0.780964 0.219036 0.219036 Cl\n0.219036 0.219036 0.780964 Cl\n0.219036 0.780964 0.780964 Cl\n0.219036 0.780964 0.219036 Cl\n0.780964 0.219036 0.780964 Cl\n0.780964 0.780964 0.219036 Cl\n",
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],
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"density": 2.202587130953288,
"density_atomic": 0.026595512311469546,
"volume": 376.003285174071,
"volume_molar": 22.643447095406767,
"formula_full": "Cs1 K2 As1 Cl6",
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"formula_anonymous": "ABC2D6",
"energy": -36.0523576,
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"updated_at": "2021-11-28T01:36:26.658000Z",
"spacegroup": 225
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{
"id": "mp-1220230",
"created_at": "2022-09-04T14:44:23.064217Z",
"structure_string": "Rb4 Mn2 P4 H6 O16 F4\n1.0\n8.105605 0.000000 0.000000\n0.000000 7.524652 0.000000\n0.000000 3.639817 7.840467\nRb Mn P H O F\n4 2 4 6 16 4\ndirect\n0.666246 0.863077 0.439846 Rb\n0.166246 0.136923 0.560154 Rb\n0.338321 0.130956 0.054560 Rb\n0.838321 0.869044 0.945440 Rb\n0.497668 0.499402 0.252943 Mn\n0.997668 0.500598 0.747057 Mn\n0.861306 0.325265 0.133018 P\n0.361306 0.674735 0.866982 P\n0.132695 0.688177 0.360396 P\n0.632695 0.311823 0.639604 P\n0.715100 0.286520 0.937944 H\n0.215100 0.713480 0.062056 H\n0.288101 0.710909 0.556270 H\n0.788101 0.289091 0.443730 H\n0.997814 0.025938 0.248695 H\n0.497814 0.974062 0.751305 H\n0.735499 0.208973 0.067656 O\n0.235499 0.791027 0.932344 O\n0.264861 0.794987 0.431439 O\n0.764861 0.205013 0.568561 O\n0.547744 0.474958 0.483106 O\n0.047744 0.525042 0.516894 O\n0.450665 0.519399 0.022865 O\n0.950665 0.480601 0.977135 O\n0.982293 0.166652 0.256653 O\n0.482293 0.833348 0.743347 O\n0.015616 0.849197 0.244571 O\n0.515616 0.150803 0.755429 O\n0.774820 0.421623 0.235104 O\n0.274820 0.578377 0.764896 O\n0.222708 0.592897 0.257151 O\n0.722708 0.407103 0.742849 O\n0.553204 0.767188 0.165632 F\n0.053204 0.232812 0.834368 F\n0.444338 0.231791 0.337093 F\n0.944338 0.768209 0.662907 F\n",
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"elements": [
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],
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"volume": 478.2046410929268,
"volume_molar": 7.999487946519126,
"formula_full": "Rb4 Mn2 P4 H6 O16 F4",
"formula_reduced": "Rb2MnP2H3(O4F)2",
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"energy": -236.23601177,
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"updated_at": "2021-11-28T01:36:36.430000Z",
"spacegroup": 4
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{
"id": "mp-1186562",
"created_at": "2022-09-04T14:44:23.885563Z",
"structure_string": "Pm1 Er1 Zn2\n1.0\n0.000000 3.607397 3.607397\n3.607397 0.000000 3.607397\n3.607397 3.607397 0.000000\nPm Er Zn\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Pm\n0.500000 0.500000 0.500000 Er\n0.250000 0.250000 0.250000 Zn\n0.750000 0.750000 0.750000 Zn\n",
"nsites": 4,
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"elements": [
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],
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"density": 7.836398070102273,
"density_atomic": 0.04260378421435258,
"volume": 93.88837338661713,
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"formula_full": "Pm1 Er1 Zn2",
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"formula_anonymous": "ABC2",
"energy": -13.16762127,
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"updated_at": "2021-11-28T01:36:32.991000Z",
"spacegroup": 225
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{
"id": "mp-764574",
"created_at": "2022-09-04T14:44:11.046697Z",
"structure_string": "Mn12 O14 F10\n1.0\n4.600921 0.030675 0.012645\n0.032526 5.640845 0.006312\n0.042919 0.017026 15.325041\nMn O F\n12 14 10\ndirect\n0.005769 0.149479 0.407181 Mn\n0.023513 0.835115 0.242450 Mn\n0.997329 0.157530 0.079186 Mn\n0.051221 0.153877 0.748973 Mn\n0.012945 0.835013 0.577863 Mn\n0.042137 0.847578 0.917189 Mn\n0.489203 0.355909 0.585931 Mn\n0.487787 0.352997 0.924945 Mn\n0.501038 0.365703 0.259885 Mn\n0.500469 0.648248 0.086922 Mn\n0.498029 0.654656 0.419763 Mn\n0.478391 0.646224 0.752128 Mn\n0.234331 0.112654 0.300775 O\n0.229285 0.108428 0.635724 O\n0.227279 0.116007 0.971634 O\n0.214420 0.883205 0.133146 O\n0.217232 0.890906 0.468064 O\n0.236482 0.885947 0.805006 O\n0.279811 0.609636 0.311920 O\n0.274136 0.603220 0.646939 O\n0.290826 0.392492 0.812317 O\n0.275952 0.609089 0.978459 O\n0.720286 0.382503 0.028864 O\n0.725250 0.611976 0.194875 O\n0.722573 0.380324 0.362621 O\n0.716929 0.616215 0.528188 O\n0.255398 0.381268 0.153652 F\n0.234455 0.390131 0.475571 F\n0.741726 0.628876 0.859229 F\n0.759082 0.385105 0.701026 F\n0.746684 0.126636 0.190690 F\n0.747066 0.123340 0.521890 F\n0.771811 0.876739 0.349010 F\n0.759573 0.881407 0.016831 F\n0.771357 0.126082 0.858720 F\n0.760226 0.875483 0.692436 F\n",
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{
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"structure_string": "Li7 V4 O11 F1\n1.0\n5.030069 0.000000 0.000000\n-2.224254 4.557765 0.000000\n-0.507337 -0.963937 9.340277\nLi V O F\n7 4 11 1\ndirect\n0.388006 0.864943 0.123435 Li\n0.695373 0.530156 0.121319 Li\n0.778437 0.934053 0.370681 Li\n0.125186 0.642979 0.376383 Li\n0.865061 0.364077 0.626074 Li\n0.279129 0.422831 0.861904 Li\n0.616795 0.141396 0.875010 Li\n0.052332 0.230009 0.120798 V\n0.470207 0.271577 0.370892 V\n0.544897 0.743697 0.633163 V\n0.966989 0.794368 0.870915 V\n0.392396 0.540819 0.244315 O\n0.742137 0.608810 0.492051 O\n0.505082 0.998073 0.497642 O\n0.739407 0.866966 0.009625 O\n0.878971 0.042063 0.743926 O\n0.751596 0.248730 0.251444 O\n0.122880 0.978707 0.264343 O\n0.302707 0.141144 0.993808 O\n0.012456 0.494916 0.005362 O\n0.252556 0.736815 0.752980 O\n0.634602 0.484897 0.762523 O\n0.181000 0.369772 0.506407 F\n",
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{
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"structure_string": "Eu1 Tl1 Hg2\n1.0\n0.000000 3.795518 3.795518\n3.795518 0.000000 3.795518\n3.795518 3.795518 0.000000\nEu Tl Hg\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Eu\n0.000000 0.000000 0.000000 Tl\n0.250000 0.250000 0.250000 Hg\n0.750000 0.750000 0.750000 Hg\n",
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{
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