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{
"id": "mp-541901",
"created_at": "2022-09-04T14:43:56.452931Z",
"structure_string": "K1 H18 Os1 N6 Cl4 O8\n1.0\n9.474401 -3.596159 0.000000\n9.474401 3.596159 0.000000\n8.109421 0.000000 6.077328\nK H Os N Cl O\n1 18 1 6 4 8\ndirect\n0.500000 0.500000 0.500000 K\n0.561177 0.192009 0.179620 H\n0.192009 0.179620 0.561177 H\n0.179620 0.561177 0.192009 H\n0.438823 0.807991 0.820380 H\n0.807991 0.820380 0.438823 H\n0.820380 0.438823 0.807991 H\n0.640568 0.142691 0.000781 H\n0.142691 0.000781 0.640568 H\n0.000781 0.640568 0.142691 H\n0.359432 0.857309 0.999219 H\n0.857309 0.999219 0.359432 H\n0.999219 0.359432 0.857309 H\n0.639450 0.944686 0.243629 H\n0.944686 0.243629 0.639450 H\n0.243629 0.639450 0.944686 H\n0.360550 0.055314 0.756371 H\n0.055314 0.756371 0.360550 H\n0.756371 0.360550 0.055314 H\n0.000000 0.000000 0.000000 Os\n0.675371 0.079159 0.116062 N\n0.079159 0.116062 0.675371 N\n0.116062 0.675371 0.079159 N\n0.324629 0.920841 0.883938 N\n0.920841 0.883938 0.324629 N\n0.883938 0.324629 0.920841 N\n0.185018 0.185018 0.185018 Cl\n0.814982 0.814982 0.814982 Cl\n0.375912 0.375912 0.375912 Cl\n0.624088 0.624088 0.624088 Cl\n0.132480 0.132480 0.132480 O\n0.867520 0.867520 0.867520 O\n0.981754 0.319921 0.307322 O\n0.319921 0.307322 0.981754 O\n0.307322 0.981754 0.319921 O\n0.018246 0.680079 0.692678 O\n0.680079 0.692678 0.018246 O\n0.692678 0.018246 0.680079 O\n",
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{
"id": "mp-764512",
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"structure_string": "Li5 Fe8 B8 O24\n1.0\n-5.271667 0.000000 0.000000\n-0.027894 -9.043745 0.000000\n2.426589 4.468028 10.225796\nLi Fe B O\n5 8 8 24\ndirect\n0.167855 0.848013 0.662580 Li\n0.354452 0.701871 0.399950 Li\n0.606954 0.945842 0.905194 Li\n0.920214 0.569248 0.159072 Li\n0.427241 0.073972 0.163462 Li\n0.404404 0.727358 0.129529 Fe\n0.088084 0.768257 0.878083 Fe\n0.842818 0.866837 0.388533 Fe\n0.655632 0.635010 0.622903 Fe\n0.353518 0.345673 0.381119 Fe\n0.145781 0.169951 0.634299 Fe\n0.909895 0.226200 0.133881 Fe\n0.602840 0.273190 0.873147 Fe\n0.648895 0.977091 0.636028 B\n0.887163 0.889191 0.124033 B\n0.143449 0.494038 0.628151 B\n0.408106 0.395132 0.125533 B\n0.858054 0.524914 0.374645 B\n0.599540 0.606762 0.880116 B\n0.340996 0.012834 0.373165 B\n0.110560 0.107663 0.879963 B\n0.132950 0.869247 0.095332 O\n0.440247 0.855852 0.327077 O\n0.228079 0.966357 0.867521 O\n0.510238 0.834366 0.619587 O\n0.886459 0.967026 0.602194 O\n0.785967 0.780820 0.165186 O\n0.284687 0.536076 0.143085 O\n0.035971 0.647364 0.663449 O\n0.687677 0.710459 0.827597 O\n0.630551 0.546579 0.424315 O\n0.977780 0.653719 0.364146 O\n0.392042 0.654940 0.940137 O\n0.641558 0.378138 0.082919 O\n0.372103 0.484545 0.583681 O\n0.307933 0.277664 0.156599 O\n0.959932 0.378467 0.333261 O\n0.719199 0.473798 0.877491 O\n0.231010 0.224775 0.856516 O\n0.144318 0.031598 0.436606 O\n0.452350 0.127096 0.345484 O\n0.021767 0.372676 0.638453 O\n0.743630 0.008637 0.104219 O\n0.540198 0.122222 0.683927 O\n0.867449 0.128361 0.913791 O\n",
"nsites": 45,
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"elements": [
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"formula_full": "Li5 Fe8 B8 O24",
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{
"id": "mp-1176232",
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"structure_string": "Li9 Mn2 Co5 O16\n1.0\n-5.870975 0.000000 0.000000\n2.812997 5.883166 0.000000\n-0.005091 -0.117940 -8.245268\nLi Mn Co O\n9 2 5 16\ndirect\n0.244290 0.493541 0.000666 Li\n0.890048 0.254386 0.743980 Li\n0.615452 0.746881 0.258409 Li\n0.996337 0.998798 0.497742 Li\n0.368639 0.258045 0.744130 Li\n0.748833 0.499507 0.004848 Li\n0.132656 0.745036 0.259353 Li\n0.506209 0.009061 0.498528 Li\n0.253646 0.501273 0.499021 Li\n0.001208 0.001505 0.997115 Mn\n0.126624 0.745025 0.746008 Mn\n0.615788 0.738922 0.743930 Co\n0.874779 0.250438 0.254476 Co\n0.498455 0.000220 0.003043 Co\n0.751769 0.500028 0.501472 Co\n0.375391 0.259124 0.254751 Co\n0.878234 0.235246 0.007668 O\n0.476251 0.961917 0.744090 O\n0.248405 0.482846 0.247996 O\n0.639831 0.734986 0.516332 O\n0.010190 0.992062 0.760921 O\n0.349687 0.231667 0.000731 O\n0.747094 0.495063 0.267627 O\n0.096291 0.733332 0.514239 O\n0.650598 0.767406 0.980817 O\n0.240254 0.516009 0.753233 O\n0.000208 0.004218 0.234340 O\n0.416948 0.279185 0.497992 O\n0.764987 0.520265 0.738401 O\n0.112487 0.760150 0.984841 O\n0.498685 0.014787 0.252675 O\n0.869725 0.269072 0.490626 O\n",
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"elements": [
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],
"chemical_system": "Co-Li-Mn-O",
"density": 4.215626877317131,
"density_atomic": 0.11236314031254697,
"volume": 284.79090127767404,
"volume_molar": 5.359534045816927,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -208.24670833,
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"updated_at": "2021-11-28T01:36:11.049000Z",
"spacegroup": 1
},
{
"id": "mp-1095963",
"created_at": "2022-09-04T14:44:02.388472Z",
"structure_string": "Hf2 Mn1 Zn1\n1.0\n-5.134942 5.488376 8.072202\n5.134942 -5.488376 8.072202\n5.134942 5.488376 -8.072202\nHf Mn Zn\n2 1 1\ndirect\n0.000000 0.207376 0.207376 Hf\n0.000000 0.792624 0.792624 Hf\n0.000000 0.000000 0.000000 Mn\n0.000000 0.500000 0.500000 Zn\n",
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"volume": 909.9790871690781,
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"formula_full": "Hf2 Mn1 Zn1",
"formula_reduced": "Hf2MnZn",
"formula_anonymous": "ABC2",
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"spacegroup": 71
},
{
"id": "mp-763353",
"created_at": "2022-09-04T14:44:02.391899Z",
"structure_string": "Fe4 O5 F3\n1.0\n-3.019855 3.204500 3.524382\n3.019855 -3.204500 3.524382\n3.019855 3.204500 -3.524382\nFe O F\n4 5 3\ndirect\n0.761254 0.761254 0.000000 Fe\n0.721903 0.221903 0.500000 Fe\n0.259835 0.518630 0.258796 Fe\n0.259835 0.001039 0.741204 Fe\n0.437026 0.937026 0.500000 O\n0.943529 0.492620 0.938317 O\n0.943529 0.005213 0.450909 O\n0.554303 0.492620 0.549091 O\n0.554303 0.005213 0.061683 O\n0.445223 0.445223 0.000000 F\n0.057539 0.557539 0.500000 F\n0.061719 0.061719 0.000000 F\n",
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],
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"formula_full": "Fe4 O5 F3",
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{
"id": "mp-1027926",
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"structure_string": "Li1 Mg14 Fe1\n1.0\n6.303471 -0.032782 0.000000\n-3.180126 5.508139 0.000000\n0.000000 0.000000 9.911567\nLi Mg Fe\n1 14 1\ndirect\n0.165962 0.832980 0.125000 Li\n0.169414 0.334707 0.625000 Mg\n0.171379 0.835689 0.625000 Mg\n0.674296 0.339006 0.125000 Mg\n0.665570 0.330914 0.625000 Mg\n0.674296 0.835289 0.125000 Mg\n0.665570 0.834655 0.625000 Mg\n0.323420 0.167474 0.359785 Mg\n0.323420 0.167474 0.890215 Mg\n0.323420 0.655947 0.359785 Mg\n0.323420 0.655947 0.890215 Mg\n0.842136 0.171068 0.365006 Mg\n0.842136 0.171068 0.884994 Mg\n0.834110 0.667056 0.375523 Mg\n0.834110 0.667056 0.874477 Mg\n0.167344 0.333671 0.125000 Fe\n",
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{
"id": "mp-1102616",
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"structure_string": "Co8 Ge4\n1.0\n0.000000 -3.822602 0.000000\n-5.062096 0.000000 0.000000\n0.000000 0.000000 -7.216460\nCo Ge\n8 4\ndirect\n0.750000 0.174459 0.561159 Co\n0.750000 0.674459 0.938841 Co\n0.250000 0.825541 0.438841 Co\n0.250000 0.325541 0.061159 Co\n0.750000 0.537917 0.281163 Co\n0.750000 0.037917 0.218837 Co\n0.250000 0.462083 0.718837 Co\n0.250000 0.962083 0.781163 Co\n0.750000 0.206610 0.890812 Ge\n0.750000 0.706610 0.609188 Ge\n0.250000 0.793390 0.109188 Ge\n0.250000 0.293390 0.390812 Ge\n",
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{
"id": "mp-1197442",
"created_at": "2022-09-04T14:44:00.078011Z",
"structure_string": "K18 Yb18 F72\n1.0\n7.246731 -12.551707 0.000000\n7.246731 12.551707 0.000000\n0.000000 0.000000 10.142874\nK Yb F\n18 18 72\ndirect\n0.260205 0.043716 0.007495 K\n0.956284 0.216489 0.674162 K\n0.783511 0.739795 0.340828 K\n0.781810 0.065349 0.989136 K\n0.934651 0.716461 0.655802 K\n0.283539 0.218190 0.322469 K\n0.605765 0.731863 0.006987 K\n0.268137 0.873901 0.673654 K\n0.126099 0.394235 0.340320 K\n0.106560 0.708785 0.982748 K\n0.291215 0.397775 0.649415 K\n0.602225 0.893440 0.316082 K\n0.456595 0.392815 0.984744 K\n0.607185 0.063780 0.651410 K\n0.936220 0.543405 0.318077 K\n0.951644 0.384421 0.004832 K\n0.615579 0.567223 0.671499 K\n0.432777 0.048356 0.338165 K\n0.130260 0.234163 0.991498 Yb\n0.765837 0.896097 0.658165 Yb\n0.103903 0.869740 0.324832 Yb\n0.283938 0.551004 0.988428 Yb\n0.448996 0.732934 0.655094 Yb\n0.267066 0.716062 0.321761 Yb\n0.778845 0.568766 0.007392 Yb\n0.431234 0.210079 0.674059 Yb\n0.789921 0.221155 0.340725 Yb\n0.942705 0.881234 0.995260 Yb\n0.118766 0.061472 0.661927 Yb\n0.938528 0.057295 0.328593 Yb\n0.445923 0.895983 0.987186 Yb\n0.104017 0.549940 0.653853 Yb\n0.450060 0.554077 0.320520 Yb\n0.609162 0.229566 0.011747 Yb\n0.770434 0.379596 0.678414 Yb\n0.620404 0.390838 0.345081 Yb\n0.131413 0.200781 0.775315 F\n0.799219 0.930631 0.441982 F\n0.069369 0.868587 0.108649 F\n0.072122 0.179777 0.200551 F\n0.820223 0.892346 0.867218 F\n0.107654 0.927878 0.533884 F\n0.209480 0.608633 0.140850 F\n0.391367 0.600847 0.807516 F\n0.399153 0.790520 0.474183 F\n0.329607 0.604840 0.313398 F\n0.395160 0.724767 0.980064 F\n0.275233 0.670393 0.646731 F\n0.746025 0.532234 0.227263 F\n0.467766 0.213792 0.893930 F\n0.786208 0.253975 0.560596 F\n0.781693 0.517664 0.796093 F\n0.482336 0.264028 0.462759 F\n0.735972 0.218307 0.129426 F\n0.987483 0.931958 0.317266 F\n0.068042 0.055525 0.983932 F\n0.944475 0.012517 0.650599 F\n0.880615 0.946862 0.152676 F\n0.053138 0.933753 0.819342 F\n0.066247 0.119385 0.486009 F\n0.392502 0.848866 0.197839 F\n0.151134 0.543635 0.864506 F\n0.456365 0.607498 0.531173 F\n0.452642 0.867898 0.770640 F\n0.132102 0.584744 0.437307 F\n0.415256 0.547358 0.103974 F\n0.544559 0.254872 0.202680 F\n0.745128 0.289687 0.869347 F\n0.710313 0.455441 0.536013 F\n0.748313 0.350003 0.360647 F\n0.649997 0.398310 0.027314 F\n0.601690 0.251687 0.693980 F\n0.768737 0.043902 0.731400 F\n0.956098 0.724835 0.398066 F\n0.275165 0.231263 0.064733 F\n0.806576 0.084290 0.251550 F\n0.915710 0.722286 0.918216 F\n0.277714 0.193424 0.584883 F\n0.246573 0.025375 0.269124 F\n0.974625 0.221198 0.935790 F\n0.778802 0.753427 0.602457 F\n0.806066 0.729282 0.081473 F\n0.270718 0.076784 0.748139 F\n0.923216 0.193934 0.414806 F\n0.130619 0.736665 0.246178 F\n0.263335 0.393954 0.912845 F\n0.606046 0.869381 0.579512 F\n0.092667 0.690620 0.724138 F\n0.309380 0.402046 0.390805 F\n0.597954 0.907333 0.057472 F\n0.156401 0.392545 0.075921 F\n0.607455 0.763856 0.742588 F\n0.236144 0.843599 0.409255 F\n0.592049 0.708991 0.267943 F\n0.291009 0.883059 0.934609 F\n0.116941 0.407951 0.601276 F\n0.938813 0.365402 0.261535 F\n0.634598 0.573412 0.928202 F\n0.426588 0.061187 0.594869 F\n0.478891 0.059043 0.071631 F\n0.940957 0.419848 0.738298 F\n0.580152 0.521109 0.404965 F\n0.497274 0.429184 0.253280 F\n0.570816 0.068090 0.919947 F\n0.931910 0.502726 0.586614 F\n0.457314 0.373177 0.720238 F\n0.626823 0.084137 0.386904 F\n0.915863 0.542686 0.053571 F\n",
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"structure_string": "Cr5 P4 O16\n1.0\n8.093498 0.000000 0.000000\n-3.376923 7.648954 0.000000\n-0.824801 -0.526938 5.106017\nCr P O\n5 4 16\ndirect\n0.765420 0.115701 0.247765 Cr\n0.000000 0.000000 0.000000 Cr\n0.664666 0.645642 0.415890 Cr\n0.335334 0.354358 0.584110 Cr\n0.234580 0.884299 0.752235 Cr\n0.426600 0.141709 0.198372 P\n0.024004 0.640338 0.305661 P\n0.975996 0.359662 0.694339 P\n0.573400 0.858291 0.801628 P\n0.955777 0.344644 0.235663 O\n0.880605 0.799840 0.339548 O\n0.558951 0.337550 0.171182 O\n0.265361 0.048643 0.011939 O\n0.550339 0.918175 0.254760 O\n0.087037 0.751726 0.178516 O\n0.815699 0.338454 0.499677 O\n0.367522 0.260208 0.343957 O\n0.632478 0.739792 0.656043 O\n0.184301 0.661546 0.500323 O\n0.912963 0.248274 0.821484 O\n0.449661 0.081825 0.745240 O\n0.734639 0.951357 0.988061 O\n0.441049 0.662450 0.828818 O\n0.119395 0.200160 0.660452 O\n0.044223 0.655356 0.764337 O\n",
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