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{
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0.824422 Ca\n0.199958 0.814812 0.549260 Ca\n0.560087 0.526644 0.524518 Ca\n0.956719 0.527464 0.516369 Ca\n0.430501 0.311465 0.283553 Ca\n0.773073 0.530473 0.723313 Ca\n0.666617 0.310426 0.075784 Ca\n0.861495 0.309411 0.299269 Ca\n0.127035 0.809717 0.031498 Ca\n0.386868 0.808078 0.325176 Ca\n0.698008 0.814599 0.050517 Ca\n0.055930 0.526924 0.023268 Ca\n0.455098 0.527497 0.016120 Ca\n0.276995 0.527286 0.224252 Ca\n0.001069 0.000978 0.002675 Mg\n0.503814 0.002206 0.498795 Mg\n0.253093 0.498795 0.751210 Mg\n0.753940 0.502703 0.251345 Mg\n0.602214 0.206208 0.865026 P\n0.199520 0.910834 0.890490 P\n0.478954 0.912993 0.655880 P\n0.690750 0.911735 0.911164 P\n0.026902 0.598851 0.845111 P\n0.318823 0.595536 0.586311 P\n0.961205 0.410736 0.640398 P\n0.552429 0.597782 0.865300 P\n0.188230 0.412098 0.909672 P\n0.474577 0.408341 0.660618 P\n0.101103 0.203936 0.364747 P\n0.828105 0.101673 0.595695 P\n0.698630 0.910353 0.388871 P\n0.979752 0.913010 0.156431 P\n0.032392 0.098446 0.839974 P\n0.289869 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O\n0.058055 0.534813 0.166293 O\n0.564559 0.391019 0.183530 O\n0.533484 0.373081 0.429274 O\n0.683051 0.386676 0.320019 O\n0.834092 0.390080 0.193258 O\n0.039021 0.488512 0.376425 O\n0.947044 0.350393 0.071286 O\n0.194854 0.103947 0.060998 O\n0.449829 0.168859 0.057839 O\n0.064439 0.372693 0.209177 O\n0.768420 0.351512 0.439656 O\n0.339535 0.143692 0.184974 O\n0.442735 0.169436 0.331071 O\n0.698736 0.145311 0.074301 O\n0.328923 0.983953 0.077986 O\n0.863125 0.171749 0.195604 O\n0.680530 0.145099 0.309898 O\n0.542067 0.100991 0.426726 O\n0.912448 0.101699 0.067507 O\n0.450127 0.983029 0.285679 O\n0.694102 0.983230 0.127511 O\n0.297658 0.748420 0.056887 O\n0.306418 0.748171 0.198707 O\n0.517458 0.745677 0.120405 O\n0.292069 0.578959 0.094657 O\n",
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"nelements": 5,
"elements": [
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"Ca",
"Mg",
"P",
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],
"chemical_system": "Ca-Li-Mg-O-P",
"density": 2.9945347040132932,
"density_atomic": 0.0784994911762178,
"volume": 2343.964237767501,
"volume_molar": 7.671566617522826,
"formula_full": "Li4 Ca36 Mg4 P28 O112",
"formula_reduced": "LiCa9Mg(PO4)7",
"formula_anonymous": "ABC7D9E28",
"energy": -1388.71649575,
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"updated_at": "2021-11-28T01:36:20.501000Z",
"spacegroup": 1
},
{
"id": "mp-1196498",
"created_at": "2022-09-04T14:44:30.169611Z",
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},
{
"id": "mp-1196651",
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"structure_string": "Rb64 Mn40 O80\n1.0\n-0.010732 0.000004 12.353936\n10.877447 0.000000 -5.872852\n0.000007 28.377778 0.000010\nRb Mn O\n64 40 80\ndirect\n0.723260 0.377106 0.407074 Rb\n0.776741 0.622895 0.907074 Rb\n0.276740 0.622894 0.592926 Rb\n0.223259 0.377105 0.092926 Rb\n0.388463 0.231242 0.403022 Rb\n0.111537 0.768759 0.903022 Rb\n0.611537 0.768758 0.596978 Rb\n0.888463 0.231241 0.096978 Rb\n0.103381 0.771060 0.280421 Rb\n0.396621 0.228941 0.780421 Rb\n0.896619 0.228940 0.719579 Rb\n0.603379 0.771059 0.219579 Rb\n0.766448 0.588040 0.285356 Rb\n0.733552 0.411960 0.785355 Rb\n0.233551 0.411960 0.714644 Rb\n0.266448 0.588040 0.214645 Rb\n0.825131 0.155500 0.349062 Rb\n0.674869 0.844500 0.849063 Rb\n0.174869 0.844500 0.650938 Rb\n0.325131 0.155500 0.150937 Rb\n0.172839 0.340056 0.337902 Rb\n0.327161 0.659946 0.837901 Rb\n0.827161 0.659944 0.662098 Rb\n0.672839 0.340054 0.162099 Rb\n0.267064 0.113270 0.282287 Rb\n0.232936 0.886729 0.782287 Rb\n0.732936 0.886730 0.717713 Rb\n0.767064 0.113271 0.217713 Rb\n0.164807 0.809682 0.153534 Rb\n0.335195 0.190317 0.653534 Rb\n0.835193 0.190318 0.846466 Rb\n0.664805 0.809683 0.346466 Rb\n0.220983 0.896578 0.404196 Rb\n0.279016 0.103423 0.904196 Rb\n0.779017 0.103422 0.595804 Rb\n0.720984 0.896577 0.095804 Rb\n0.879191 0.718357 0.409305 Rb\n0.620809 0.281644 0.909305 Rb\n0.120809 0.281643 0.590695 Rb\n0.379191 0.718356 0.090695 Rb\n0.598840 0.247926 0.292531 Rb\n0.901161 0.752075 0.792531 Rb\n0.401160 0.752074 0.707469 Rb\n0.098839 0.247925 0.207469 Rb\n0.325174 0.680313 0.344654 Rb\n0.174826 0.319685 0.844654 Rb\n0.674826 0.319687 0.655346 Rb\n0.825174 0.680315 0.155346 Rb\n0.865923 0.219717 0.476788 Rb\n0.634077 0.780283 0.976788 Rb\n0.134077 0.780283 0.523212 Rb\n0.365923 0.219717 0.023212 Rb\n0.293459 0.119391 0.526295 Rb\n0.206540 0.880609 0.026295 Rb\n0.706541 0.880609 0.473705 Rb\n0.793460 0.119391 0.973705 Rb\n0.627953 0.303190 0.532344 Rb\n0.872047 0.696811 0.032344 Rb\n0.372047 0.696810 0.467656 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Mn\n0.515964 0.025955 0.049848 Mn\n0.521673 0.526101 0.450078 Mn\n0.978327 0.473901 0.950078 Mn\n0.478327 0.473899 0.549922 Mn\n0.021673 0.526099 0.049922 Mn\n0.026812 0.519659 0.450045 Mn\n0.473188 0.480341 0.950044 Mn\n0.973188 0.480341 0.549955 Mn\n0.526812 0.519659 0.049956 Mn\n0.527409 0.020402 0.450599 Mn\n0.972587 0.979595 0.950598 Mn\n0.472591 0.979598 0.549401 Mn\n0.027413 0.020405 0.049402 Mn\n0.367417 0.962159 0.311536 O\n0.132585 0.037842 0.811536 O\n0.632583 0.037841 0.688464 O\n0.867415 0.962158 0.188464 O\n0.922110 0.850767 0.310643 O\n0.577889 0.149232 0.810643 O\n0.077890 0.149233 0.689357 O\n0.422111 0.850768 0.189357 O\n0.107836 0.538830 0.294028 O\n0.392164 0.461170 0.794028 O\n0.892164 0.461170 0.705972 O\n0.607836 0.538830 0.205972 O\n0.390069 0.521923 0.399102 O\n0.109933 0.478078 0.899102 O\n0.609931 0.478077 0.600898 O\n0.890067 0.521922 0.100898 O\n0.131619 0.528869 0.508450 O\n0.368380 0.471131 0.008450 O\n0.868381 0.471131 0.491550 O\n0.631620 0.528869 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O\n0.970296 0.106964 0.900504 O\n0.470296 0.106963 0.599496 O\n0.029704 0.893036 0.099496 O\n0.623059 0.536358 0.388892 O\n0.876941 0.463643 0.888893 O\n0.376941 0.463642 0.611108 O\n0.123059 0.536357 0.111107 O\n0.132428 0.089017 0.389877 O\n0.367570 0.910983 0.889878 O\n0.867572 0.910983 0.610123 O\n0.632430 0.089017 0.110122 O\n0.074582 0.633991 0.389985 O\n0.425420 0.366010 0.889984 O\n0.925418 0.366009 0.610015 O\n0.574580 0.633990 0.110016 O\n0.012741 0.125406 0.508543 O\n0.487259 0.874595 0.008543 O\n0.987259 0.874594 0.491457 O\n0.512741 0.125405 0.991457 O\n0.452650 0.584002 0.294960 O\n0.047351 0.415999 0.794960 O\n0.547350 0.415998 0.705040 O\n0.952649 0.584001 0.205040 O\n0.542137 0.124569 0.390309 O\n0.957863 0.875432 0.890309 O\n0.457863 0.875431 0.609691 O\n0.042137 0.124568 0.109691 O\n",
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"elements": [
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],
"chemical_system": "Mn-O-Rb",
"density": 3.8979800782750225,
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"volume": 3811.5969125423603,
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"formula_full": "Rb64 Mn40 O80",
"formula_reduced": "Rb8Mn5O10",
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"energy": -1136.03596044,
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},
{
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H\n0.192131 0.764015 0.223384 H\n0.032243 0.260420 0.823746 H\n0.505816 0.178462 0.511645 H\n0.761326 0.759522 0.368145 H\n0.292432 0.582439 0.763079 H\n0.867930 0.175699 0.644184 H\n0.055522 0.680272 0.381508 H\n0.596450 0.214745 0.021265 H\n0.473350 0.467719 0.227980 H\n0.261326 0.740478 0.131855 H\n0.892030 0.582441 0.783395 H\n0.634590 0.132091 0.680645 H\n0.065432 0.055652 0.634331 H\n0.602380 0.856305 0.900738 H\n0.805406 0.619755 0.040031 H\n0.281946 0.220270 0.224223 H\n0.692131 0.735985 0.276616 H\n0.897620 0.356305 0.400738 H\n0.134590 0.367909 0.819355 H\n0.132070 0.824301 0.355816 H\n0.738674 0.259522 0.868145 H\n0.066804 0.343512 0.727183 H\n0.434568 0.555652 0.134331 H\n0.615154 0.861468 0.488616 H\n0.541127 0.051588 0.191191 H\n0.802719 0.478543 0.397067 H\n0.973350 0.032281 0.272020 H\n0.401468 0.983319 0.039553 H\n0.960666 0.723112 0.739552 H\n0.697281 0.978543 0.897067 H\n0.192548 0.595936 0.171351 H\n0.994184 0.678462 0.011645 H\n0.392030 0.917559 0.716605 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H\n0.865410 0.632091 0.180645 H\n0.689799 0.872346 0.680470 H\n0.166137 0.270023 0.048824 H\n0.718054 0.779730 0.775777 H\n0.092337 0.122477 0.421161 H\n0.435984 0.331062 0.949145 H\n0.907663 0.877523 0.578839 H\n0.333863 0.770023 0.548824 H\n0.039334 0.276888 0.260448 H\n0.764091 0.113177 0.447601 H\n0.707568 0.417561 0.236921 H\n0.050815 0.634687 0.915515 H\n0.627436 0.595365 0.824986 H\n0.805984 0.831911 0.521286 H\n0.102380 0.643695 0.599262 H\n0.467757 0.760420 0.323746 H\n0.872564 0.095365 0.324986 H\n0.096450 0.285255 0.478735 H\n0.692548 0.904064 0.328649 H\n0.903550 0.714745 0.521265 H\n0.207568 0.082439 0.263079 H\n0.949185 0.365313 0.084485 H\n0.107970 0.417559 0.216605 H\n0.935984 0.168938 0.550855 H\n0.189799 0.627654 0.819530 H\n0.566804 0.156488 0.772817 H\n0.197281 0.521457 0.602933 H\n0.449185 0.134687 0.415515 H\n0.792432 0.917561 0.736921 H\n0.460666 0.776888 0.760448 H\n0.384846 0.138532 0.511384 H\n0.194594 0.380245 0.959969 H\n0.632070 0.675699 0.144184 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C\n0.915920 0.631016 0.723796 C\n0.263736 0.187035 0.689914 C\n0.896088 0.240980 0.592013 C\n0.092420 0.289627 0.784837 C\n0.592420 0.210373 0.715163 C\n0.558601 0.809187 0.524280 C\n0.144516 0.569670 0.561407 C\n0.736264 0.812965 0.310086 C\n0.355484 0.069670 0.061407 C\n0.747207 0.827874 0.718217 C\n0.415920 0.868984 0.776204 C\n0.644516 0.930330 0.938593 C\n0.137565 0.212627 0.439765 C\n0.276296 0.814813 0.511706 C\n0.862435 0.787373 0.560235 C\n0.941399 0.309187 0.024280 C\n0.223704 0.314813 0.011706 C\n0.084080 0.368984 0.276204 C\n0.407580 0.789627 0.284837 C\n0.362435 0.712627 0.939765 C\n0.588656 0.498449 0.807211 C\n0.061231 0.004444 0.093264 Cl\n0.938769 0.995556 0.906736 Cl\n0.438769 0.504444 0.593264 Cl\n0.561231 0.495556 0.406736 Cl\n",
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"elements": [
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],
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"density_atomic": 0.08633954479337469,
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"formula_full": "Ga4 Si16 H120 C40 Cl4",
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},
{
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"formula_full": "Ca8 P16 H80 N16 O64",
"formula_reduced": "CaP2H10(NO4)2",
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{
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{
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}