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{
"id": "mp-1196580",
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"structure_string": "Al4 Co4 P8 C8 N8 O32\n1.0\n15.322839 0.000000 0.000000\n0.000000 7.845640 0.000000\n0.000000 3.047968 8.127293\nAl Co P C N O\n4 4 8 8 8 32\ndirect\n0.527607 0.993264 0.243628 Al\n0.027607 0.506736 0.756372 Al\n0.472393 0.006736 0.756372 Al\n0.972393 0.493264 0.243628 Al\n0.759398 0.005444 0.701096 Co\n0.259398 0.494556 0.298904 Co\n0.240602 0.994556 0.298904 Co\n0.740602 0.505444 0.701096 Co\n0.622999 0.155439 0.908240 P\n0.122999 0.344561 0.091760 P\n0.377001 0.844561 0.091760 P\n0.877001 0.655439 0.908240 P\n0.616181 0.879684 0.582081 P\n0.116181 0.620316 0.417919 P\n0.383819 0.120316 0.417919 P\n0.883819 0.379684 0.582081 P\n0.838517 0.018354 0.336302 C\n0.338517 0.481646 0.663698 C\n0.161483 0.981646 0.663698 C\n0.661483 0.518354 0.336302 C\n0.850475 0.058444 0.171393 C\n0.350475 0.441556 0.828607 C\n0.149525 0.941556 0.828607 C\n0.649525 0.558444 0.171393 C\n0.826438 0.993451 0.474954 N\n0.326438 0.506549 0.525046 N\n0.173562 0.006549 0.525046 N\n0.673562 0.493451 0.474954 N\n0.859160 0.102151 0.028810 N\n0.359160 0.397849 0.971190 N\n0.140840 0.897849 0.971190 N\n0.640840 0.602151 0.028810 N\n0.605968 0.108173 0.095047 O\n0.105968 0.391827 0.904953 O\n0.394032 0.891827 0.904953 O\n0.894032 0.608173 0.095047 O\n0.659828 0.352231 0.838139 O\n0.159828 0.147769 0.161861 O\n0.340172 0.647769 0.161861 O\n0.840172 0.852231 0.838139 O\n0.685178 0.015004 0.883527 O\n0.185178 0.484996 0.116473 O\n0.314822 0.984996 0.116473 O\n0.814822 0.515004 0.883527 O\n0.533529 0.156838 0.823115 O\n0.033529 0.343162 0.176885 O\n0.466471 0.843162 0.176885 O\n0.966471 0.656838 0.823115 O\n0.659386 0.069436 0.549945 O\n0.159386 0.430564 0.450055 O\n0.340614 0.930564 0.450055 O\n0.840614 0.569436 0.549945 O\n0.537773 0.851499 0.700961 O\n0.037773 0.648501 0.299039 O\n0.462227 0.148501 0.299039 O\n0.962227 0.351499 0.700961 O\n0.691370 0.746358 0.662056 O\n0.191370 0.753642 0.337944 O\n0.308630 0.253642 0.337944 O\n0.808630 0.246358 0.662056 O\n0.584267 0.857091 0.421950 O\n0.084267 0.642909 0.578050 O\n0.415733 0.142909 0.578050 O\n0.915733 0.357091 0.421950 O\n",
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],
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"formula_full": "Al4 Co4 P8 C8 N8 O32",
"formula_reduced": "AlCoP2C2(NO4)2",
"formula_anonymous": "ABC2D2E2F8",
"energy": -497.82827852,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:36:11.944000Z",
"spacegroup": 14
},
{
"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,
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"elements": [
"H",
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"density": 2.09797437924501,
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"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,
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"updated_at": "2021-11-28T01:36:17.212000Z",
"spacegroup": 14
},
{
"id": "mp-43094",
"created_at": "2022-09-04T14:43:57.223734Z",
"structure_string": "Ca6 Ti4 Al2 Si6 O28 F2\n1.0\n5.464222 0.000000 0.000000\n1.770179 6.880478 0.000000\n0.724731 1.498625 14.865673\nCa Ti Al Si O F\n6 4 2 6 28 2\ndirect\n0.447295 0.638148 0.609612 Ca\n0.106703 0.973490 0.279811 Ca\n0.772865 0.307828 0.941969 Ca\n0.552705 0.361852 0.390388 Ca\n0.227135 0.692172 0.058031 Ca\n0.893297 0.026510 0.720189 Ca\n0.665938 0.833878 0.169281 Ti\n0.667163 0.333208 0.167686 Ti\n0.334062 0.166122 0.830719 Ti\n0.332837 0.666792 0.832314 Ti\n0.000000 0.500000 0.500000 Al\n0.000000 0.000000 0.500000 Al\n0.421734 0.143972 0.600653 Si\n0.088177 0.478841 0.277634 Si\n0.758403 0.810319 0.939422 Si\n0.578266 0.856028 0.399347 Si\n0.241597 0.189681 0.060578 Si\n0.911823 0.521159 0.722366 Si\n0.289053 0.981889 0.422451 O\n0.336339 0.352417 0.534643 O\n0.961452 0.328967 0.084054 O\n0.119653 0.531341 0.380227 O\n0.211085 0.011539 0.598165 O\n0.018549 0.680340 0.207619 O\n0.788915 0.988461 0.401835 O\n0.880347 0.468659 0.619773 O\n0.762029 0.061769 0.191075 O\n0.630808 0.658632 0.747060 O\n0.790806 0.868483 0.040990 O\n0.879348 0.346761 0.274820 O\n0.685057 0.011220 0.869304 O\n0.663661 0.647583 0.465357 O\n0.451036 0.321641 0.062580 O\n0.547296 0.802029 0.296130 O\n0.427378 0.391999 0.854268 O\n0.710947 0.018111 0.577549 O\n0.572622 0.608001 0.145732 O\n0.452704 0.197971 0.703870 O\n0.548964 0.678359 0.937420 O\n0.314943 0.988780 0.130696 O\n0.120652 0.653239 0.725180 O\n0.209194 0.131517 0.959010 O\n0.369192 0.341368 0.252940 O\n0.237971 0.938231 0.808925 O\n0.981451 0.319660 0.792381 O\n0.038548 0.671033 0.915946 O\n0.087828 0.727388 0.523878 F\n0.912172 0.272612 0.476122 F\n",
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],
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"formula_full": "Ca6 Ti4 Al2 Si6 O28 F2",
"formula_reduced": "Ca3Ti2AlSi3O14F",
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"energy": -393.91902195,
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},
{
"id": "mp-604773",
"created_at": "2022-09-04T14:43:59.160337Z",
"structure_string": "Mo8 P9 H56 N12 Cl1 O56\n1.0\n9.821786 0.000000 0.000000\n0.000000 9.821786 0.000000\n0.000000 0.000000 14.841888\nMo P H N Cl O\n8 9 56 12 1 56\ndirect\n0.143910 0.370486 0.837553 Mo\n0.648174 0.123750 0.806592 Mo\n0.629514 0.143910 0.162447 Mo\n0.351826 0.876250 0.806592 Mo\n0.856090 0.629514 0.837553 Mo\n0.370486 0.856090 0.162447 Mo\n0.123750 0.351826 0.193408 Mo\n0.876250 0.648174 0.193408 Mo\n0.648238 0.822441 0.691404 P\n0.649568 0.858837 0.300086 P\n0.350432 0.141163 0.300086 P\n0.822441 0.351762 0.308596 P\n0.141163 0.649568 0.699914 P\n0.351762 0.177559 0.691404 P\n0.500000 0.500000 0.500000 P\n0.858837 0.350432 0.699914 P\n0.177559 0.648238 0.308596 P\n0.585532 0.512392 0.201868 H\n0.086564 0.998715 0.703415 H\n0.689407 0.046538 0.588348 H\n0.326738 0.665177 0.418608 H\n0.633298 0.893609 0.051994 H\n0.489956 0.585425 0.281696 H\n0.001285 0.086564 0.296585 H\n0.510044 0.414575 0.281696 H\n0.487608 0.585532 0.798132 H\n0.310593 0.953462 0.588348 H\n0.240456 0.123225 0.974954 H\n0.366702 0.106391 0.051994 H\n0.106391 0.633298 0.948006 H\n0.111859 0.220979 0.498846 H\n0.334823 0.326738 0.581392 H\n0.687373 0.735651 0.021641 H\n0.001897 0.085508 0.783483 H\n0.512392 0.414468 0.798132 H\n0.046538 0.310593 0.411652 H\n0.673262 0.334823 0.418608 H\n0.646083 0.011066 0.479578 H\n0.011066 0.353917 0.520422 H\n0.876775 0.240456 0.025046 H\n0.312627 0.264349 0.021641 H\n0.759544 0.876775 0.974954 H\n0.998103 0.914492 0.783483 H\n0.988934 0.646083 0.520422 H\n0.953462 0.689407 0.411652 H\n0.414468 0.487608 0.201868 H\n0.400729 0.168151 0.949540 H\n0.893609 0.366702 0.948006 H\n0.888141 0.779021 0.498846 H\n0.779021 0.111859 0.501154 H\n0.569207 0.750320 0.421092 H\n0.264349 0.687373 0.978359 H\n0.830444 0.619762 0.477079 H\n0.750320 0.430793 0.578908 H\n0.619762 0.169556 0.522921 H\n0.913436 0.001285 0.703415 H\n0.380238 0.830444 0.522921 H\n0.831849 0.400729 0.050460 H\n0.168151 0.599271 0.050460 H\n0.353917 0.988934 0.479578 H\n0.085508 0.998103 0.216517 H\n0.430793 0.249680 0.421092 H\n0.665177 0.673262 0.581392 H\n0.998715 0.913436 0.296585 H\n0.220979 0.888141 0.501154 H\n0.169556 0.380238 0.477079 H\n0.249680 0.569207 0.578908 H\n0.599271 0.831849 0.949540 H\n0.914492 0.001897 0.216517 H\n0.123225 0.759544 0.025046 H\n0.585425 0.510044 0.718304 H\n0.414575 0.489956 0.718304 H\n0.735651 0.312627 0.978359 H\n0.165478 0.670888 0.000060 N\n0.914350 0.682176 0.477186 N\n0.000000 0.000000 0.257114 N\n0.500000 0.500000 0.241987 N\n0.085650 0.317824 0.477186 N\n0.500000 0.500000 0.758013 N\n0.317824 0.914350 0.522814 N\n0.670888 0.834522 0.999940 N\n0.834522 0.329112 0.000060 N\n0.000000 0.000000 0.742886 N\n0.329112 0.165478 0.999940 N\n0.682176 0.085650 0.522814 N\n0.000000 0.000000 0.500000 Cl\n0.010195 0.331310 0.714860 O\n0.596735 0.269018 0.866458 O\n0.790712 0.467238 0.751055 O\n0.783962 0.781913 0.276284 O\n0.493099 0.812767 0.697155 O\n0.742493 0.580268 0.921462 O\n0.781913 0.216038 0.723716 O\n0.370322 0.472552 0.558276 O\n0.948355 0.765486 0.119794 O\n0.000000 0.500000 0.872271 O\n0.693219 0.773189 0.594699 O\n0.257507 0.419732 0.921462 O\n0.269826 0.714649 0.236317 O\n0.209288 0.532762 0.751055 O\n0.224285 0.929683 0.115869 O\n0.580268 0.257507 0.078538 O\n0.629678 0.527448 0.558276 O\n0.668690 0.010195 0.285140 O\n0.070317 0.224285 0.884131 O\n0.775715 0.070317 0.115869 O\n0.765486 0.051645 0.880206 O\n0.376030 0.162699 0.405261 O\n0.331310 0.989805 0.285140 O\n0.030696 0.702636 0.301680 O\n0.218087 0.783962 0.723716 O\n0.216038 0.218087 0.276284 O\n0.623970 0.837301 0.405261 O\n0.969304 0.297364 0.301680 O\n0.234514 0.948355 0.880206 O\n0.527448 0.370322 0.441724 O\n0.051645 0.234514 0.119794 O\n0.472552 0.629678 0.441724 O\n0.285351 0.269826 0.763683 O\n0.837301 0.376030 0.594739 O\n0.226811 0.693219 0.405301 O\n0.500000 0.000000 0.835242 O\n0.419732 0.742493 0.078538 O\n0.000000 0.500000 0.164758 O\n0.730982 0.596735 0.133542 O\n0.989805 0.668690 0.714860 O\n0.812767 0.506901 0.302845 O\n0.506901 0.187233 0.697155 O\n0.306781 0.226811 0.594699 O\n0.929683 0.775715 0.884131 O\n0.269018 0.403265 0.133542 O\n0.730174 0.285351 0.236317 O\n0.500000 0.000000 0.127729 O\n0.162699 0.623970 0.594739 O\n0.187233 0.493099 0.302845 O\n0.532762 0.790712 0.248945 O\n0.297364 0.030696 0.698320 O\n0.773189 0.306781 0.405301 O\n0.714649 0.730174 0.763683 O\n0.702636 0.969304 0.698320 O\n0.467238 0.209288 0.248945 O\n0.403265 0.730982 0.866458 O\n",
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"elements": [
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],
"chemical_system": "Cl-H-Mo-N-O-P",
"density": 2.554120316544042,
"density_atomic": 0.09917866534797189,
"volume": 1431.7595372128465,
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"structure_string": "K4 U2 H12 C8 Se2 O30\n1.0\n7.334825 0.000000 0.000000\n0.624000 9.009777 0.000000\n0.183143 1.140119 12.574125\nK U H C Se O\n4 2 12 8 2 30\ndirect\n0.178424 0.995041 0.757273 K\n0.821576 0.004959 0.242727 K\n0.207681 0.489969 0.659759 K\n0.792319 0.510031 0.340241 K\n0.300225 0.753727 0.275859 U\n0.699775 0.246273 0.724141 U\n0.183389 0.237714 0.461341 H\n0.816611 0.762286 0.538659 H\n0.311586 0.582790 0.904078 H\n0.688414 0.417210 0.095922 H\n0.422091 0.426531 0.897531 H\n0.577909 0.573469 0.102469 H\n0.180396 0.389007 0.975214 H\n0.819604 0.610993 0.024786 H\n0.109599 0.335564 0.104850 H\n0.890401 0.664436 0.895150 H\n0.154272 0.206643 0.010340 H\n0.845728 0.793357 0.989660 H\n0.251082 0.957293 0.046164 C\n0.748918 0.042707 0.953836 C\n0.320027 0.801514 0.012931 C\n0.679973 0.198486 0.987069 C\n0.283935 0.808517 0.527680 C\n0.716065 0.191483 0.472320 C\n0.239065 0.967030 0.471652 C\n0.760935 0.032970 0.528348 C\n0.277445 0.333383 0.295340 Se\n0.722555 0.666617 0.704660 Se\n0.054813 0.728257 0.271591 O\n0.945187 0.271743 0.728409 O\n0.543926 0.785114 0.279470 O\n0.456074 0.214886 0.720530 O\n0.231184 0.966602 0.145895 O\n0.768816 0.033398 0.854105 O\n0.360153 0.705974 0.092271 O\n0.639847 0.294026 0.907729 O\n0.217987 0.062000 0.974273 O\n0.782013 0.938000 0.025727 O\n0.329574 0.778235 0.916932 O\n0.670426 0.221765 0.083068 O\n0.233411 0.972442 0.369812 O\n0.766589 0.027558 0.630188 O\n0.302253 0.705884 0.462924 O\n0.697747 0.294116 0.537076 O\n0.297335 0.788009 0.626333 O\n0.702665 0.211991 0.373667 O\n0.211365 0.075499 0.526548 O\n0.788635 0.924501 0.473452 O\n0.169414 0.343346 0.423718 O\n0.830586 0.656654 0.576282 O\n0.090339 0.364377 0.217357 O\n0.909661 0.635623 0.782643 O\n0.372601 0.503349 0.288002 O\n0.627399 0.496651 0.711998 O\n0.297823 0.475937 0.893080 O\n0.702177 0.524063 0.106920 O\n0.106299 0.316521 0.024065 O\n0.893701 0.683479 0.975935 O\n",
"nsites": 58,
"nelements": 6,
"elements": [
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"U",
"H",
"C",
"Se",
"O"
],
"chemical_system": "C-H-K-O-Se-U",
"density": 2.754767661030775,
"density_atomic": 0.06979855337980921,
"volume": 830.9627806237285,
"volume_molar": 8.627887640063953,
"formula_full": "K4 U2 H12 C8 Se2 O30",
"formula_reduced": "K2UH6C4SeO15",
"formula_anonymous": "ABC2D4E6F15",
"energy": -403.11324174,
"energy_per_atom": -6.950228305862068,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -382.50324174,
"band_gap": 2.083,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0788437,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:55.218000Z",
"spacegroup": 2
},
{
"id": "mp-772294",
"created_at": "2022-09-04T14:45:11.772937Z",
"structure_string": "Na10 Li2 Fe4 P4 C4 O28\n1.0\n6.590290 0.000000 0.000000\n0.000000 8.987466 0.000000\n0.000000 0.208320 10.395721\nNa Li Fe P C O\n10 2 4 4 4 28\ndirect\n0.496802 0.081514 0.880192 Na\n0.503198 0.081514 0.380192 Na\n0.251334 0.260626 0.624855 Na\n0.749096 0.260632 0.624710 Na\n0.250904 0.260632 0.124710 Na\n0.748666 0.260626 0.124855 Na\n0.752092 0.739922 0.875354 Na\n0.247908 0.739922 0.375354 Na\n0.000483 0.915883 0.619790 Na\n0.999517 0.915883 0.119790 Na\n0.246187 0.728903 0.877356 Li\n0.753813 0.728903 0.377356 Li\n0.999521 0.356373 0.892719 Fe\n0.000479 0.356373 0.392719 Fe\n0.502200 0.646978 0.606729 Fe\n0.497800 0.646978 0.106729 Fe\n0.495647 0.417162 0.849068 P\n0.504353 0.417162 0.349068 P\n0.004109 0.588908 0.649576 P\n0.995891 0.588908 0.149576 P\n0.006700 0.054699 0.866071 C\n0.993300 0.054699 0.366071 C\n0.498136 0.939823 0.635566 C\n0.501864 0.939823 0.135566 C\n0.499896 0.083555 0.643135 O\n0.500104 0.083555 0.143135 O\n0.999452 0.119728 0.977245 O\n0.000548 0.119728 0.477245 O\n0.998718 0.137414 0.761528 O\n0.001282 0.137414 0.261528 O\n0.310731 0.318143 0.890149 O\n0.686528 0.326675 0.893782 O\n0.313472 0.326675 0.393782 O\n0.689269 0.318143 0.390149 O\n0.500144 0.434325 0.699709 O\n0.000378 0.433441 0.588815 O\n0.499856 0.434325 0.199709 O\n0.999622 0.433441 0.088815 O\n0.483844 0.572861 0.909594 O\n0.011954 0.572872 0.799789 O\n0.516156 0.572861 0.409594 O\n0.988046 0.572872 0.299789 O\n0.814636 0.682657 0.608148 O\n0.190340 0.681894 0.603308 O\n0.809660 0.681894 0.103308 O\n0.185364 0.682657 0.108148 O\n0.494463 0.856138 0.739545 O\n0.505537 0.856138 0.239545 O\n0.500719 0.877751 0.523325 O\n0.499281 0.877751 0.023325 O\n0.020961 0.911122 0.859943 O\n0.979039 0.911122 0.359943 O\n",
"nsites": 52,
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"elements": [
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"C",
"O"
],
"chemical_system": "C-Fe-Li-Na-O-P",
"density": 2.93166604860092,
"density_atomic": 0.08445141721055709,
"volume": 615.7386307721973,
"volume_molar": 7.130893665153537,
"formula_full": "Na10 Li2 Fe4 P4 C4 O28",
"formula_reduced": "Na5LiFe2P2(CO7)2",
"formula_anonymous": "AB2C2D2E5F14",
"energy": -366.80377212,
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"band_gap": 3.5619000000000005,
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"is_magnetic": true,
"total_magnetization": 16.0001197,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:52.964000Z",
"spacegroup": 7
}
]
}