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{
"id": "mp-1238696",
"created_at": "2022-09-04T14:39:06.230296Z",
"structure_string": "Fe4 H40 S8 N16 O32\n1.0\n-4.866635 -6.648714 2.140065\n9.763631 -4.890919 4.939267\n-0.788010 5.591850 7.467745\nFe H S N O\n4 40 8 16 32\ndirect\n0.499794 0.749973 0.249855 Fe\n0.999904 0.500096 0.499725 Fe\n0.999798 0.000130 0.999867 Fe\n0.500118 0.250004 0.749781 Fe\n0.870802 0.355235 0.272642 H\n0.370587 0.605785 0.022714 H\n0.371136 0.104835 0.522750 H\n0.870826 0.855220 0.772694 H\n0.629362 0.894692 0.477422 H\n0.128854 0.144797 0.227129 H\n0.129495 0.644208 0.727375 H\n0.629094 0.394355 0.977208 H\n0.144059 0.123038 0.626993 H\n0.643866 0.372812 0.377040 H\n0.643779 0.872748 0.876984 H\n0.143749 0.622572 0.127043 H\n0.355913 0.126890 0.123137 H\n0.856239 0.377142 0.873247 H\n0.856221 0.877249 0.372911 H\n0.356296 0.627473 0.622979 H\n0.678872 0.242106 0.330392 H\n0.179054 0.491947 0.080334 H\n0.178671 0.992256 0.580271 H\n0.678947 0.742045 0.830455 H\n0.821106 0.007935 0.419537 H\n0.321267 0.257708 0.169709 H\n0.321010 0.758080 0.669712 H\n0.821124 0.507830 0.919848 H\n0.959613 0.284813 0.418461 H\n0.459643 0.534804 0.167951 H\n0.459498 0.034539 0.668849 H\n0.959646 0.784851 0.918567 H\n0.540415 0.965130 0.331692 H\n0.040541 0.215506 0.081367 H\n0.040372 0.715205 0.582183 H\n0.540479 0.465244 0.831703 H\n0.729497 0.282768 0.509874 H\n0.229541 0.532573 0.259861 H\n0.229280 0.032829 0.759792 H\n0.729450 0.782790 0.009893 H\n0.770412 0.967234 0.240079 H\n0.270810 0.217046 0.990219 H\n0.270433 0.717445 0.490196 H\n0.770813 0.467218 0.740360 H\n0.812448 0.105085 0.676096 S\n0.312384 0.354976 0.426210 S\n0.312386 0.855221 0.926414 S\n0.812340 0.605156 0.176377 S\n0.687441 0.145018 0.073711 S\n0.187634 0.394806 0.823594 S\n0.187602 0.895113 0.323566 S\n0.687613 0.644818 0.573812 S\n0.881903 0.348245 0.383943 N\n0.381855 0.598291 0.133991 N\n0.382019 0.098036 0.634066 N\n0.881896 0.848245 0.884010 N\n0.618154 0.901702 0.366113 N\n0.117932 0.151908 0.115850 N\n0.118174 0.651724 0.616107 N\n0.618097 0.401726 0.865952 N\n0.723884 0.309364 0.401554 N\n0.223916 0.559201 0.151547 N\n0.223825 0.059448 0.651505 N\n0.723875 0.809350 0.901570 N\n0.776112 0.940646 0.348407 N\n0.276166 0.190474 0.098502 N\n0.276101 0.690833 0.598502 N\n0.776222 0.440586 0.848651 N\n0.724257 0.211559 0.677823 O\n0.224264 0.461451 0.428057 O\n0.224153 0.961705 0.927941 O\n0.724035 0.711592 0.178028 O\n0.775609 0.038538 0.071919 O\n0.275865 0.288330 0.821900 O\n0.275661 0.788615 0.321671 O\n0.775920 0.538381 0.572213 O\n0.943538 0.100124 0.811400 O\n0.443587 0.350003 0.561485 O\n0.443167 0.850355 0.061934 O\n0.943228 0.600348 0.311805 O\n0.556409 0.150075 0.938386 O\n0.056841 0.399800 0.688078 O\n0.056609 0.900225 0.188194 O\n0.556698 0.649655 0.438341 O\n0.700164 0.006399 0.666821 O\n0.200057 0.256323 0.417039 O\n0.200083 0.756535 0.916973 O\n0.700065 0.506454 0.166951 O\n0.799785 0.243694 0.083063 O\n0.299953 0.493491 0.833240 O\n0.300060 0.993734 0.333041 O\n0.799912 0.743512 0.583177 O\n0.889036 0.111303 0.546387 O\n0.388898 0.361152 0.296455 O\n0.389317 0.861366 0.796883 O\n0.889142 0.611351 0.046783 O\n0.610825 0.138753 0.203397 O\n0.110731 0.388532 0.953138 O\n0.110887 0.888881 0.453174 O\n0.610880 0.638639 0.703454 O\n",
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"formula_full": "Fe4 H40 S8 N16 O32",
"formula_reduced": "FeH10S2(NO2)4",
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"spacegroup": 2
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{
"id": "mp-1212983",
"created_at": "2022-09-04T14:39:06.246487Z",
"structure_string": "Er16 Mg4 Ge16\n1.0\n7.172791 0.000000 0.000000\n0.000000 7.717218 0.000000\n0.000000 0.000000 14.458651\nEr Mg Ge\n16 4 16\ndirect\n0.008929 0.182689 0.094535 Er\n0.991071 0.817311 0.905465 Er\n0.491071 0.682689 0.905465 Er\n0.991071 0.817311 0.594535 Er\n0.508929 0.317311 0.094535 Er\n0.008929 0.182689 0.405465 Er\n0.508929 0.317311 0.405465 Er\n0.491071 0.682689 0.594535 Er\n0.330872 0.177223 0.626581 Er\n0.669128 0.822777 0.373419 Er\n0.169128 0.677223 0.373419 Er\n0.669128 0.822777 0.126581 Er\n0.830872 0.322777 0.626581 Er\n0.330872 0.177223 0.873419 Er\n0.830872 0.322777 0.873419 Er\n0.169128 0.677223 0.126581 Er\n0.160880 0.515712 0.750000 Mg\n0.839120 0.484288 0.250000 Mg\n0.339120 0.015712 0.250000 Mg\n0.660880 0.984288 0.750000 Mg\n0.024910 0.091646 0.750000 Ge\n0.975090 0.908354 0.250000 Ge\n0.475090 0.591646 0.250000 Ge\n0.524910 0.408354 0.750000 Ge\n0.172086 0.465892 0.536175 Ge\n0.827914 0.534108 0.463825 Ge\n0.327914 0.965892 0.463825 Ge\n0.827914 0.534108 0.036175 Ge\n0.672086 0.034108 0.536175 Ge\n0.172086 0.465892 0.963825 Ge\n0.672086 0.034108 0.963825 Ge\n0.327914 0.965892 0.036175 Ge\n0.289274 0.861059 0.750000 Ge\n0.710726 0.138941 0.250000 Ge\n0.210726 0.361059 0.250000 Ge\n0.789274 0.638941 0.750000 Ge\n",
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"spacegroup": 62
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{
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"created_at": "2022-09-04T14:39:06.260866Z",
"structure_string": "Rb2 Fe4 Se6\n1.0\n4.842460 -6.070477 0.000000\n4.842460 6.070477 0.000000\n0.000000 0.000000 5.453814\nRb Fe Se\n2 4 6\ndirect\n0.665681 0.334319 0.250000 Rb\n0.334319 0.665681 0.750000 Rb\n0.869135 0.869135 0.000000 Fe\n0.130865 0.130865 0.500000 Fe\n0.130865 0.130865 0.000000 Fe\n0.869135 0.869135 0.500000 Fe\n0.843589 0.618860 0.750000 Se\n0.156411 0.381140 0.250000 Se\n0.870408 0.129592 0.750000 Se\n0.129592 0.870408 0.250000 Se\n0.381140 0.156411 0.750000 Se\n0.618860 0.843589 0.250000 Se\n",
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"formula_full": "Rb2 Fe4 Se6",
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{
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"structure_string": "Mg14 Al1 Si1 O16\n1.0\n8.643290 0.000000 0.000000\n0.000000 8.643290 0.000000\n0.000000 0.000000 4.300287\nMg Al Si O\n14 1 1 16\ndirect\n0.500000 0.000000 0.000000 Mg\n0.000000 0.500000 0.000000 Mg\n0.249839 0.000000 0.500000 Mg\n0.750161 0.000000 0.500000 Mg\n0.247372 0.500000 0.500000 Mg\n0.752628 0.500000 0.500000 Mg\n0.000000 0.249839 0.500000 Mg\n0.500000 0.247372 0.500000 Mg\n0.000000 0.750161 0.500000 Mg\n0.500000 0.752628 0.500000 Mg\n0.250268 0.250268 0.000000 Mg\n0.749732 0.250268 0.000000 Mg\n0.250268 0.749732 0.000000 Mg\n0.749732 0.749732 0.000000 Mg\n0.000000 0.000000 0.000000 Al\n0.500000 0.500000 0.000000 Si\n0.000000 0.228659 0.000000 O\n0.500000 0.233830 0.000000 O\n0.000000 0.771341 0.000000 O\n0.500000 0.766170 0.000000 O\n0.250919 0.250919 0.500000 O\n0.749081 0.250919 0.500000 O\n0.250919 0.749081 0.500000 O\n0.749081 0.749081 0.500000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n0.500000 0.500000 0.500000 O\n0.228659 0.000000 0.000000 O\n0.771341 0.000000 0.000000 O\n0.233830 0.500000 0.000000 O\n0.766170 0.500000 0.000000 O\n",
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{
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{
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{
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{
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"structure_string": "Li2 Be2 B2 O6\n1.0\n4.637602 0.000000 0.000000\n2.270963 4.122615 0.000000\n1.795878 1.576697 5.510993\nLi Be B O\n2 2 2 6\ndirect\n0.743578 0.132770 0.661960 Li\n0.256422 0.867230 0.338040 Li\n0.355919 0.726001 0.845878 Be\n0.644081 0.273999 0.154122 Be\n0.070534 0.400587 0.772218 B\n0.929466 0.599413 0.227782 B\n0.327776 0.097712 0.761344 O\n0.672224 0.902288 0.238656 O\n0.126557 0.687149 0.708795 O\n0.873443 0.312851 0.291205 O\n0.743055 0.421849 0.845512 O\n0.256945 0.578151 0.154488 O\n",
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{
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"structure_string": "Rb2 W3 O12\n1.0\n6.154639 -3.701711 0.000000\n6.154639 3.701711 0.000000\n3.928243 0.000000 6.012582\nRb W O\n2 3 12\ndirect\n0.373555 0.373555 0.373555 Rb\n0.626445 0.626445 0.626445 Rb\n0.500000 0.000000 0.000000 W\n0.000000 0.000000 0.500000 W\n0.000000 0.500000 0.000000 W\n0.938874 0.315735 0.315735 O\n0.317478 0.933687 0.933687 O\n0.315735 0.315735 0.938874 O\n0.933687 0.933687 0.317478 O\n0.933687 0.317478 0.933687 O\n0.315735 0.938874 0.315735 O\n0.061126 0.684265 0.684265 O\n0.682522 0.066313 0.066313 O\n0.684265 0.684265 0.061126 O\n0.066313 0.066313 0.682522 O\n0.066313 0.682522 0.066313 O\n0.684265 0.061126 0.684265 O\n",
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{
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},
{
"id": "mp-698301",
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"structure_string": "Zn2 H12 C4 S4 O12\n1.0\n5.539459 4.211944 0.000000\n-5.539459 4.211944 0.000000\n0.000000 4.006740 8.197086\nZn H C S O\n2 12 4 4 12\ndirect\n0.146935 0.857358 0.938594 Zn\n0.857358 0.146935 0.438594 Zn\n0.908860 0.837957 0.667585 H\n0.837957 0.908860 0.167585 H\n0.071539 0.661341 0.258674 H\n0.661341 0.071539 0.758674 H\n0.604316 0.528050 0.790021 H\n0.528050 0.604316 0.290021 H\n0.623701 0.533228 0.589064 H\n0.533228 0.623701 0.089064 H\n0.469033 0.998303 0.176162 H\n0.998303 0.469033 0.676162 H\n0.230815 0.906580 0.356061 H\n0.906580 0.230815 0.856061 H\n0.642802 0.632263 0.663650 C\n0.632263 0.642802 0.163650 C\n0.293590 0.942218 0.224082 C\n0.942218 0.293590 0.724082 C\n0.434039 0.756319 0.669797 S\n0.756319 0.434039 0.169797 S\n0.221533 0.171773 0.126126 S\n0.171773 0.221533 0.626126 S\n0.433647 0.832354 0.816525 O\n0.832354 0.433647 0.316525 O\n0.549721 0.951908 0.510138 O\n0.951908 0.549721 0.010138 O\n0.847741 0.791384 0.589283 O\n0.791384 0.847741 0.089283 O\n0.247725 0.150722 0.959053 O\n0.150722 0.247725 0.459053 O\n0.977000 0.085230 0.226858 O\n0.085230 0.977000 0.726858 O\n0.211586 0.768830 0.177885 O\n0.768830 0.211586 0.677885 O\n",
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"formula_full": "Zn2 H12 C4 S4 O12",
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},
{
"id": "mp-532656",
"created_at": "2022-09-04T14:39:06.162797Z",
"structure_string": "K8 Fe4 Sn4 P12 O48\n1.0\n10.094794 0.000000 0.000000\n0.000000 10.094794 0.000000\n0.000000 0.000000 10.094794\nK Fe Sn P O\n8 4 4 12 48\ndirect\n0.062847 0.437153 0.562847 K\n0.201878 0.798122 0.298122 K\n0.298122 0.201878 0.798122 K\n0.437153 0.562847 0.062847 K\n0.562847 0.062847 0.437153 K\n0.701878 0.701878 0.701878 K\n0.798122 0.298122 0.201878 K\n0.937153 0.937153 0.937153 K\n0.146600 0.146600 0.146600 Fe\n0.353400 0.853400 0.646600 Fe\n0.646600 0.353400 0.853400 Fe\n0.853400 0.646600 0.353400 Fe\n0.086138 0.586138 0.913862 Sn\n0.413862 0.413862 0.413862 Sn\n0.586138 0.913862 0.086138 Sn\n0.913862 0.086138 0.586138 Sn\n0.040501 0.770893 0.624231 P\n0.124231 0.459499 0.229107 P\n0.229107 0.124231 0.459499 P\n0.270893 0.875769 0.959499 P\n0.375769 0.540501 0.729107 P\n0.459499 0.229107 0.124231 P\n0.540501 0.729107 0.375769 P\n0.624231 0.040501 0.770893 P\n0.729107 0.375769 0.540501 P\n0.770893 0.624231 0.040501 P\n0.875769 0.959499 0.270893 P\n0.959499 0.270893 0.875769 P\n0.998039 0.416758 0.843693 O\n0.012571 0.692551 0.755269 O\n0.018972 0.549205 0.291965 O\n0.049205 0.208035 0.981028 O\n0.081862 0.313443 0.238566 O\n0.083242 0.156307 0.498039 O\n0.156307 0.498039 0.083242 O\n0.186557 0.761434 0.581862 O\n0.192551 0.744731 0.987429 O\n0.208035 0.981028 0.049205 O\n0.238566 0.081862 0.313443 O\n0.244731 0.512571 0.807449 O\n0.255269 0.487429 0.307449 O\n0.261434 0.918138 0.813443 O\n0.291965 0.018972 0.549205 O\n0.307449 0.255269 0.487429 O\n0.313443 0.238566 0.081862 O\n0.343693 0.501961 0.583242 O\n0.416758 0.843693 0.998039 O\n0.418138 0.686557 0.738566 O\n0.450795 0.791965 0.481028 O\n0.481028 0.450795 0.791965 O\n0.487429 0.307449 0.255269 O\n0.501961 0.583242 0.343693 O\n0.498039 0.083242 0.156307 O\n0.512571 0.807449 0.244731 O\n0.518972 0.950795 0.708035 O\n0.549205 0.291965 0.018972 O\n0.581862 0.186557 0.761434 O\n0.583242 0.343693 0.501961 O\n0.656307 0.001961 0.916758 O\n0.686557 0.738566 0.418138 O\n0.692551 0.755269 0.012571 O\n0.708035 0.518972 0.950795 O\n0.738566 0.418138 0.686557 O\n0.744731 0.987429 0.192551 O\n0.755269 0.012571 0.692551 O\n0.761434 0.581862 0.186557 O\n0.791965 0.481028 0.450795 O\n0.807449 0.244731 0.512571 O\n0.813443 0.261434 0.918138 O\n0.843693 0.998039 0.416758 O\n0.916758 0.656307 0.001961 O\n0.918138 0.813443 0.261434 O\n0.950795 0.708035 0.518972 O\n0.981028 0.049205 0.208035 O\n0.987429 0.192551 0.744731 O\n0.001961 0.916758 0.656307 O\n",
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"formula_full": "K8 Fe4 Sn4 P12 O48",
"formula_reduced": "K2FeSn(PO4)3",
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}
]
}