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{
"id": "mp-695945",
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"structure_string": "Na8 H16 Ru4 C20 N24 O12\n1.0\n6.329654 0.000000 0.000000\n0.000000 12.133511 0.000000\n0.000000 0.000000 15.887447\nNa H Ru C N O\n8 16 4 20 24 12\ndirect\n0.000000 0.500000 0.746451 Na\n0.500000 0.000000 0.753549 Na\n0.000000 0.500000 0.253549 Na\n0.500000 0.000000 0.246451 Na\n0.500000 0.500000 0.877189 Na\n0.000000 0.000000 0.622811 Na\n0.500000 0.500000 0.122811 Na\n0.000000 0.000000 0.377189 Na\n0.678944 0.300321 0.787033 H\n0.321056 0.699679 0.787033 H\n0.178944 0.199679 0.712967 H\n0.821056 0.800321 0.712967 H\n0.321056 0.699679 0.212967 H\n0.678944 0.300321 0.212967 H\n0.821056 0.800321 0.287033 H\n0.178944 0.199679 0.287033 H\n0.560951 0.382091 0.728120 H\n0.439049 0.617909 0.728120 H\n0.060951 0.117909 0.771880 H\n0.939049 0.882091 0.771880 H\n0.439049 0.617909 0.271880 H\n0.560951 0.382091 0.271880 H\n0.939049 0.882091 0.228120 H\n0.060951 0.117909 0.228120 H\n0.998230 0.219149 0.000000 Ru\n0.001770 0.780851 0.000000 Ru\n0.498230 0.280851 0.500000 Ru\n0.501770 0.719149 0.500000 Ru\n0.741557 0.320700 0.000000 C\n0.258443 0.679300 0.000000 C\n0.241557 0.179300 0.500000 C\n0.758443 0.820700 0.500000 C\n0.111185 0.323370 0.091202 C\n0.888815 0.676630 0.091202 C\n0.611185 0.176630 0.408798 C\n0.388815 0.823370 0.408798 C\n0.888815 0.676630 0.908798 C\n0.111185 0.323370 0.908798 C\n0.388815 0.823370 0.591202 C\n0.611185 0.176630 0.591202 C\n0.839461 0.133735 0.907790 C\n0.160539 0.866265 0.907790 C\n0.339461 0.366265 0.592210 C\n0.660539 0.633735 0.592210 C\n0.160539 0.866265 0.092210 C\n0.839461 0.133735 0.092210 C\n0.660539 0.633735 0.407790 C\n0.339461 0.366265 0.407790 C\n0.233350 0.137802 0.000000 N\n0.766650 0.862198 0.000000 N\n0.733350 0.362198 0.500000 N\n0.266650 0.637802 0.500000 N\n0.594067 0.379030 0.000000 N\n0.405933 0.620970 0.000000 N\n0.094067 0.120970 0.500000 N\n0.905933 0.879030 0.500000 N\n0.170165 0.383518 0.144088 N\n0.829835 0.616482 0.144088 N\n0.670165 0.116482 0.355912 N\n0.329835 0.883518 0.355912 N\n0.829835 0.616482 0.855912 N\n0.170165 0.383518 0.855912 N\n0.329835 0.883518 0.644088 N\n0.670165 0.116482 0.644088 N\n0.744332 0.090042 0.853675 N\n0.255668 0.909958 0.853675 N\n0.244331 0.409958 0.646325 N\n0.755668 0.590042 0.646325 N\n0.255668 0.909958 0.146325 N\n0.744332 0.090042 0.146325 N\n0.755668 0.590042 0.353675 N\n0.244331 0.409958 0.353675 N\n0.393538 0.092617 0.000000 O\n0.606462 0.907383 0.000000 O\n0.893538 0.407383 0.500000 O\n0.106462 0.592617 0.500000 O\n0.673730 0.377807 0.770265 O\n0.326270 0.622193 0.770265 O\n0.173730 0.122193 0.729735 O\n0.826270 0.877807 0.729735 O\n0.326270 0.622193 0.229735 O\n0.673730 0.377807 0.229735 O\n0.826270 0.877807 0.270265 O\n0.173730 0.122193 0.270265 O\n",
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"formula_full": "Na8 H16 Ru4 C20 N24 O12",
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{
"id": "mp-1214670",
"created_at": "2022-09-04T14:43:23.303378Z",
"structure_string": "Ca8 Be4 Al4 Si18 H4 O56\n1.0\n0.000000 -5.070885 0.000000\n-11.820737 2.535442 0.000000\n0.000000 0.000000 -19.636818\nCa Be Al Si H O\n8 4 4 18 4 56\ndirect\n0.312184 0.165923 0.848077 Ca\n0.687816 0.834077 0.151923 Ca\n0.687816 0.834077 0.348077 Ca\n0.146261 0.834077 0.651923 Ca\n0.312184 0.165923 0.651923 Ca\n0.853739 0.165923 0.348077 Ca\n0.853739 0.165923 0.151923 Ca\n0.146261 0.834077 0.848077 Ca\n0.675128 0.751444 0.750000 Be\n0.324872 0.248556 0.250000 Be\n0.923684 0.248556 0.750000 Be\n0.076316 0.751444 0.250000 Be\n0.595383 0.190766 0.000000 Al\n0.404617 0.809234 0.000000 Al\n0.404617 0.809234 0.500000 Al\n0.595383 0.190766 0.500000 Al\n0.830901 0.661801 0.000000 Si\n0.169099 0.338199 0.000000 Si\n0.169099 0.338199 0.500000 Si\n0.830901 0.661801 0.500000 Si\n0.770013 0.000000 0.750000 Si\n0.229987 0.000000 0.250000 Si\n0.715629 0.000000 0.894996 Si\n0.284371 0.000000 0.105004 Si\n0.284371 0.000000 0.394996 Si\n0.715629 0.000000 0.605004 Si\n0.640525 0.572964 0.856982 Si\n0.359475 0.427036 0.143018 Si\n0.359475 0.427036 0.356982 Si\n0.067561 0.427036 0.643018 Si\n0.640525 0.572964 0.643018 Si\n0.932439 0.572964 0.356982 Si\n0.932439 0.572964 0.143018 Si\n0.067561 0.427036 0.856982 Si\n0.558985 0.313056 0.750000 H\n0.441015 0.686944 0.250000 H\n0.245929 0.686944 0.750000 H\n0.754071 0.313056 0.250000 H\n0.591829 0.236254 0.750000 O\n0.408171 0.763746 0.250000 O\n0.355575 0.763746 0.750000 O\n0.644425 0.236254 0.250000 O\n0.566734 0.000000 0.817004 O\n0.433266 0.000000 0.182996 O\n0.433266 0.000000 0.317004 O\n0.566734 0.000000 0.682996 O\n0.323108 0.529261 0.835750 O\n0.676892 0.470739 0.164250 O\n0.676892 0.470739 0.335750 O\n0.793847 0.470739 0.664250 O\n0.323108 0.529261 0.664250 O\n0.206153 0.529261 0.335750 O\n0.206153 0.529261 0.164250 O\n0.793847 0.470739 0.835750 O\n0.536444 0.885180 0.927762 O\n0.463556 0.114820 0.072238 O\n0.463556 0.114820 0.427762 O\n0.651264 0.114820 0.572238 O\n0.536444 0.885180 0.572238 O\n0.348736 0.885180 0.427762 O\n0.348736 0.885180 0.072238 O\n0.651264 0.114820 0.927762 O\n0.880738 0.882393 0.750000 O\n0.119262 0.117607 0.250000 O\n0.998344 0.117607 0.750000 O\n0.001656 0.882393 0.250000 O\n0.763022 0.691737 0.819278 O\n0.236978 0.308263 0.180722 O\n0.236978 0.308263 0.319278 O\n0.071285 0.308263 0.680722 O\n0.763022 0.691737 0.680722 O\n0.928715 0.691737 0.319278 O\n0.928715 0.691737 0.180722 O\n0.071285 0.308263 0.819278 O\n0.359606 0.261265 0.963207 O\n0.640394 0.738735 0.036793 O\n0.640394 0.738735 0.463207 O\n0.098341 0.738735 0.536793 O\n0.359606 0.261265 0.536793 O\n0.901659 0.261265 0.463207 O\n0.901659 0.261265 0.036793 O\n0.098341 0.738735 0.963207 O\n0.970265 0.000000 0.385986 O\n0.029735 0.000000 0.614014 O\n0.029735 0.000000 0.885986 O\n0.970265 0.000000 0.114014 O\n0.655457 0.586622 0.940244 O\n0.344543 0.413378 0.059756 O\n0.344543 0.413378 0.440244 O\n0.068835 0.413378 0.559756 O\n0.655457 0.586622 0.559756 O\n0.931165 0.586622 0.440244 O\n0.931165 0.586622 0.059756 O\n0.068835 0.413378 0.940244 O\n",
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"formula_full": "Ca8 Be4 Al4 Si18 H4 O56",
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{
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"structure_string": "K2 Mg6 Al2 Si6 O20 F4\n1.0\n14.146969 -1.407588 -0.608625\n2.853451 5.016419 -0.608625\n0.376691 0.662229 7.161643\nK Mg Al Si O F\n2 6 2 6 20 4\ndirect\n0.003837 0.479801 0.059419 K\n0.503837 0.512526 0.940581 K\n0.979681 0.174456 0.632620 Mg\n0.097349 0.599838 0.596855 Mg\n0.336874 0.445464 0.600565 Mg\n0.479681 0.866181 0.367380 Mg\n0.597349 0.205464 0.403145 Mg\n0.836874 0.880788 0.399435 Mg\n0.269145 0.428558 0.218581 Al\n0.769145 0.033151 0.781419 Al\n0.267903 0.922763 0.246287 Si\n0.170597 0.804261 0.928574 Si\n0.304651 0.946164 0.643228 Si\n0.670597 0.854547 0.071426 Si\n0.804651 0.444534 0.356772 Si\n0.767903 0.541432 0.753713 Si\n0.913608 0.445503 0.430762 O\n0.339454 0.086334 0.214660 O\n0.170011 0.009643 0.094192 O\n0.340130 0.624554 0.204031 O\n0.308475 0.188718 0.736982 O\n0.214676 0.510851 0.436528 O\n0.182775 0.545327 0.032533 O\n0.272367 0.758331 0.790516 O\n0.223119 0.994475 0.460623 O\n0.572894 0.973225 0.209487 O\n0.413608 0.727282 0.569238 O\n0.808475 0.194332 0.263018 O\n0.682775 0.089122 0.967467 O\n0.772367 0.696935 0.209484 O\n0.839454 0.234757 0.785340 O\n0.723119 0.559286 0.539377 O\n0.670011 0.650336 0.905808 O\n0.840130 0.695188 0.795969 O\n0.714676 0.059798 0.563472 O\n0.072894 0.880988 0.790513 O\n0.059015 0.359657 0.714899 F\n0.973440 0.869841 0.485359 F\n0.473440 0.183279 0.514641 F\n0.559015 0.522312 0.285101 F\n",
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{
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"structure_string": "Li12 Mn3 Ni1 P4 C4 O28\n1.0\n6.581806 0.000000 0.000000\n0.000000 8.515234 0.000000\n0.000000 0.781857 9.960436\nLi Mn Ni P C O\n12 3 1 4 4 28\ndirect\n0.000000 0.907765 0.619438 Li\n0.000000 0.903972 0.118860 Li\n0.224165 0.726933 0.876896 Li\n0.775835 0.726933 0.876896 Li\n0.224171 0.725637 0.376250 Li\n0.775829 0.725637 0.376250 Li\n0.724742 0.272901 0.621881 Li\n0.275258 0.272901 0.621881 Li\n0.725138 0.273752 0.124619 Li\n0.274862 0.273752 0.124619 Li\n0.500000 0.093393 0.880376 Li\n0.500000 0.093015 0.379884 Li\n0.500000 0.659704 0.611228 Mn\n0.500000 0.659508 0.111572 Mn\n0.000000 0.339819 0.888868 Mn\n0.000000 0.333164 0.396574 Ni\n0.000000 0.590107 0.636275 P\n0.000000 0.586377 0.141863 P\n0.500000 0.409093 0.860552 P\n0.500000 0.409678 0.359914 P\n0.500000 0.967359 0.648700 C\n0.500000 0.967163 0.148719 C\n0.000000 0.032695 0.851621 C\n0.000000 0.039386 0.351577 C\n0.500000 0.930024 0.525780 O\n0.000000 0.886207 0.821967 O\n0.500000 0.929476 0.025814 O\n0.500000 0.855790 0.746155 O\n0.000000 0.893354 0.321576 O\n0.500000 0.855805 0.246282 O\n0.184015 0.691026 0.583687 O\n0.815985 0.691026 0.583687 O\n0.183213 0.689084 0.088869 O\n0.816787 0.689084 0.088869 O\n0.500000 0.579696 0.905309 O\n0.000000 0.574795 0.793324 O\n0.500000 0.580117 0.404861 O\n0.000000 0.566500 0.299304 O\n0.500000 0.422617 0.703350 O\n0.000000 0.420676 0.588630 O\n0.500000 0.422570 0.202859 O\n0.000000 0.419677 0.091172 O\n0.316085 0.309494 0.914789 O\n0.683915 0.309494 0.914789 O\n0.686446 0.310969 0.413690 O\n0.313554 0.310969 0.413690 O\n0.000000 0.143945 0.754071 O\n0.500000 0.113390 0.678011 O\n0.000000 0.153733 0.256890 O\n0.000000 0.069486 0.974475 O\n0.500000 0.113188 0.177944 O\n0.000000 0.077163 0.474842 O\n",
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{
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{
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"id": "mp-1213275",
"created_at": "2022-09-04T14:43:46.971505Z",
"structure_string": "H40 Pd4 C8 S8 N32 O24\n1.0\n9.071080 0.000000 0.000000\n0.000000 9.396206 0.000000\n0.000000 1.748127 15.329666\nH Pd C S N O\n40 4 8 8 32 24\ndirect\n0.810921 0.981988 0.689301 H\n0.189079 0.018012 0.310699 H\n0.310921 0.018012 0.810699 H\n0.689079 0.981988 0.189301 H\n0.141966 0.643915 0.874920 H\n0.858034 0.356085 0.125080 H\n0.641966 0.356085 0.625080 H\n0.358034 0.643915 0.374920 H\n0.328409 0.537320 0.524389 H\n0.671591 0.462680 0.475611 H\n0.828409 0.462680 0.975611 H\n0.171591 0.537320 0.024389 H\n0.260794 0.586858 0.794354 H\n0.739206 0.413142 0.205646 H\n0.760794 0.413142 0.705646 H\n0.239206 0.586858 0.294354 H\n0.874556 0.868167 0.108834 H\n0.125444 0.131833 0.891166 H\n0.374556 0.131833 0.391166 H\n0.625444 0.868167 0.608834 H\n0.882875 0.912500 0.996925 H\n0.117125 0.087500 0.003075 H\n0.382875 0.087500 0.503075 H\n0.617125 0.912500 0.496925 H\n0.139025 0.423086 0.611134 H\n0.860975 0.576914 0.388866 H\n0.639025 0.576914 0.888866 H\n0.360975 0.423086 0.111134 H\n0.267517 0.302335 0.588478 H\n0.732483 0.697665 0.411522 H\n0.767517 0.697665 0.911522 H\n0.232483 0.302335 0.088478 H\n0.443761 0.797351 0.817937 H\n0.556239 0.202649 0.182063 H\n0.943761 0.202649 0.682063 H\n0.056239 0.797351 0.317937 H\n0.951593 0.928766 0.345100 H\n0.048407 0.071234 0.654900 H\n0.451593 0.071234 0.154900 H\n0.548407 0.928766 0.845100 H\n0.012893 0.250998 0.512866 Pd\n0.987107 0.749002 0.487134 Pd\n0.512893 0.749002 0.987134 Pd\n0.487107 0.250998 0.012866 Pd\n0.292304 0.484700 0.916844 C\n0.707696 0.515300 0.083156 C\n0.792304 0.515300 0.583156 C\n0.207696 0.484700 0.416844 C\n0.269924 0.971609 0.944382 C\n0.730076 0.028391 0.055618 C\n0.769924 0.028391 0.555618 C\n0.230076 0.971609 0.444382 C\n0.930250 0.623959 0.618132 S\n0.069750 0.376041 0.381868 S\n0.430250 0.376041 0.881868 S\n0.569750 0.623959 0.118132 S\n0.174371 0.875557 0.541041 S\n0.825629 0.124443 0.458959 S\n0.674371 0.124443 0.958959 S\n0.325629 0.875557 0.041041 S\n0.228911 0.581931 0.859035 N\n0.771089 0.418069 0.140965 N\n0.728911 0.418069 0.640965 N\n0.271089 0.581931 0.359035 N\n0.932503 0.847843 0.814379 N\n0.067497 0.152157 0.185621 N\n0.432503 0.152157 0.685621 N\n0.567497 0.847843 0.314379 N\n0.423780 0.651512 0.654600 N\n0.576220 0.348488 0.345400 N\n0.923780 0.348488 0.845400 N\n0.076220 0.651512 0.154600 N\n0.460241 0.864252 0.866147 N\n0.539759 0.135748 0.133853 N\n0.960241 0.135748 0.633853 N\n0.039759 0.864252 0.366147 N\n0.334921 0.954013 0.869024 N\n0.665079 0.045987 0.130976 N\n0.834921 0.045987 0.630976 N\n0.165079 0.954013 0.369024 N\n0.182525 0.369182 0.562260 N\n0.817475 0.630818 0.437740 N\n0.682525 0.630818 0.937740 N\n0.317475 0.369182 0.062260 N\n0.657680 0.935719 0.555095 N\n0.342320 0.064281 0.444905 N\n0.157680 0.064281 0.944905 N\n0.842320 0.935719 0.055095 N\n0.252247 0.473099 0.000338 N\n0.747753 0.526901 0.999662 N\n0.752247 0.526901 0.499662 N\n0.247753 0.473099 0.500338 N\n0.462648 0.640761 0.576919 O\n0.537352 0.359239 0.423081 O\n0.962648 0.359239 0.923081 O\n0.037352 0.640761 0.076919 O\n0.801394 0.884781 0.791330 O\n0.198606 0.115219 0.208670 O\n0.301394 0.115219 0.708670 O\n0.698606 0.884781 0.291330 O\n0.040911 0.884182 0.766814 O\n0.959089 0.115818 0.233186 O\n0.540911 0.115818 0.733186 O\n0.459089 0.884182 0.266814 O\n0.494284 0.734340 0.699504 O\n0.505716 0.265660 0.300496 O\n0.994284 0.265660 0.800496 O\n0.005716 0.734340 0.199504 O\n0.950806 0.771912 0.888095 O\n0.049194 0.228088 0.111905 O\n0.450806 0.228088 0.611905 O\n0.549194 0.771912 0.388095 O\n0.313925 0.579772 0.686780 O\n0.686075 0.420228 0.313220 O\n0.813925 0.420228 0.813220 O\n0.186075 0.579772 0.186780 O\n",
"nsites": 116,
"nelements": 6,
"elements": [
"H",
"Pd",
"C",
"S",
"N",
"O"
],
"chemical_system": "C-H-N-O-Pd-S",
"density": 2.09797437924501,
"density_atomic": 0.08877971978356795,
"volume": 1306.6047097556866,
"volume_molar": 6.783239206748009,
"formula_full": "H40 Pd4 C8 S8 N32 O24",
"formula_reduced": "H10PdC2S2(N4O3)2",
"formula_anonymous": "AB2C2D6E8F10",
"energy": -712.56649078,
"energy_per_atom": -6.142814575689655,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -680.50249078,
"band_gap": 2.25,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:17.212000Z",
"spacegroup": 14
}
]
}