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{
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{
"id": "mp-744554",
"created_at": "2022-09-04T14:46:55.644614Z",
"structure_string": "K4 Fe2 P4 H6 O16 F4\n1.0\n7.199479 0.000000 0.000000\n0.433919 8.490863 0.000000\n0.383403 1.480565 8.482215\nK Fe P H O F\n4 2 4 6 16 4\ndirect\n0.168692 0.677827 0.585388 K\n0.693017 0.283634 0.912641 K\n0.417138 0.651730 0.074904 K\n0.926028 0.348803 0.539689 K\n0.271292 0.161800 0.278508 Fe\n0.961515 0.750891 0.094344 Fe\n0.555789 0.841867 0.419209 P\n0.983042 0.947322 0.763059 P\n0.816680 0.110611 0.257129 P\n0.405226 0.001665 0.700541 P\n0.232296 0.347003 0.977325 H\n0.552526 0.573066 0.528512 H\n0.101623 0.651595 0.980568 H\n0.417078 0.168783 0.666887 H\n0.752695 0.543804 0.209709 H\n0.022233 0.539931 0.906544 H\n0.114966 0.429810 0.231664 O\n0.619109 0.578812 0.628952 O\n0.965438 0.950451 0.949333 O\n0.143207 0.073586 0.687143 O\n0.220802 0.391905 0.862231 O\n0.356154 0.856018 0.819321 O\n0.227006 0.376570 0.356456 O\n0.006007 0.101550 0.331657 O\n0.793020 0.080618 0.702203 O\n0.687202 0.743933 0.571768 O\n0.735731 0.929676 0.345193 O\n0.764507 0.609253 0.105154 O\n0.421815 0.958734 0.517194 O\n0.628604 0.975714 0.772180 O\n0.475548 0.694219 0.376410 O\n0.024249 0.447537 0.845124 O\n0.427397 0.960178 0.247030 F\n0.061895 0.749118 0.289177 F\n0.685891 0.219585 0.370766 F\n0.416783 0.272399 0.096085 F\n",
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"formula_full": "K4 Fe2 P4 H6 O16 F4",
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"energy": -207.81319427,
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"updated_at": "2021-11-28T01:37:50.894000Z",
"spacegroup": 1
},
{
"id": "mp-604071",
"created_at": "2022-09-04T14:42:52.673017Z",
"structure_string": "K16 Fe8 P8 H40 C16 O80\n1.0\n10.485413 0.000000 0.000000\n0.000000 11.915508 0.000000\n0.000000 0.000000 15.768272\nK Fe P H C O\n16 8 8 40 16 80\ndirect\n0.800390 0.167535 0.131159 K\n0.172011 0.332687 0.884553 K\n0.300390 0.832465 0.368841 K\n0.827989 0.667313 0.115447 K\n0.672011 0.167313 0.884553 K\n0.327989 0.832687 0.115447 K\n0.327989 0.332687 0.384553 K\n0.800390 0.667535 0.368841 K\n0.699610 0.667535 0.868841 K\n0.300390 0.332465 0.131159 K\n0.827989 0.167313 0.384553 K\n0.172011 0.832687 0.615447 K\n0.672011 0.667313 0.615447 K\n0.699610 0.167535 0.631159 K\n0.199610 0.832465 0.868841 K\n0.199610 0.332465 0.631159 K\n0.395832 0.082818 0.738675 Fe\n0.604168 0.917182 0.261325 Fe\n0.395832 0.582818 0.761325 Fe\n0.104168 0.082818 0.238675 Fe\n0.104168 0.582818 0.261325 Fe\n0.604168 0.417182 0.238675 Fe\n0.895832 0.417182 0.738675 Fe\n0.895832 0.917182 0.761325 Fe\n0.155464 0.094104 0.023198 P\n0.844536 0.905896 0.976802 P\n0.655464 0.405896 0.023198 P\n0.844536 0.405896 0.523198 P\n0.344536 0.594104 0.976802 P\n0.344536 0.094104 0.523198 P\n0.155464 0.594104 0.476802 P\n0.655464 0.905896 0.476802 P\n0.433586 0.646171 0.457967 H\n0.532767 0.598319 0.040299 H\n0.967233 0.098319 0.959701 H\n0.455787 0.277075 0.582427 H\n0.566414 0.853829 0.957967 H\n0.032767 0.401681 0.459701 H\n0.467233 0.401681 0.959701 H\n0.933176 0.018091 0.603803 H\n0.643855 0.903998 0.082041 H\n0.143855 0.096002 0.417959 H\n0.967233 0.598319 0.540299 H\n0.433176 0.481909 0.603803 H\n0.433586 0.146171 0.042033 H\n0.544213 0.222925 0.082427 H\n0.143855 0.596002 0.082041 H\n0.044213 0.777075 0.417573 H\n0.032767 0.901681 0.040299 H\n0.433176 0.981909 0.896197 H\n0.066414 0.146171 0.542033 H\n0.955787 0.722925 0.917573 H\n0.933176 0.518091 0.896197 H\n0.566824 0.518091 0.396197 H\n0.955787 0.222925 0.582427 H\n0.566824 0.018091 0.103803 H\n0.044213 0.277075 0.082427 H\n0.544213 0.722925 0.417573 H\n0.356145 0.596002 0.582041 H\n0.856145 0.403998 0.917959 H\n0.356145 0.096002 0.917959 H\n0.455787 0.777075 0.917573 H\n0.856145 0.903998 0.582041 H\n0.066824 0.981909 0.396197 H\n0.933586 0.853829 0.457967 H\n0.566414 0.353829 0.542033 H\n0.933586 0.353829 0.042033 H\n0.643855 0.403998 0.417959 H\n0.066824 0.481909 0.103803 H\n0.066414 0.646171 0.957967 H\n0.532767 0.098319 0.459701 H\n0.467233 0.901681 0.540299 H\n0.102727 0.086481 0.759482 C\n0.897273 0.413519 0.259482 C\n0.977399 0.155797 0.765263 C\n0.102727 0.586480 0.740518 C\n0.602727 0.413519 0.759482 C\n0.602727 0.913520 0.740518 C\n0.022601 0.344203 0.265263 C\n0.397273 0.086481 0.259482 C\n0.522601 0.155797 0.265263 C\n0.522601 0.655797 0.234737 C\n0.477399 0.844203 0.734737 C\n0.977399 0.655797 0.734737 C\n0.022601 0.844203 0.234737 C\n0.477399 0.344203 0.765263 C\n0.897273 0.913520 0.240518 C\n0.397273 0.586480 0.240518 C\n0.989119 0.261175 0.762945 O\n0.945298 0.365751 0.451361 O\n0.010881 0.738825 0.237055 O\n0.873491 0.100768 0.770301 O\n0.589426 0.942229 0.125901 O\n0.779484 0.342830 0.999849 O\n0.978545 0.644562 0.933657 O\n0.168142 0.965793 0.020382 O\n0.554702 0.865751 0.548639 O\n0.989119 0.761175 0.737055 O\n0.793794 0.359107 0.251435 O\n0.054702 0.634249 0.548639 O\n0.206206 0.640893 0.748565 O\n0.510881 0.761175 0.237055 O\n0.910574 0.442229 0.874099 O\n0.978545 0.144562 0.566343 O\n0.445298 0.134249 0.451361 O\n0.010881 0.238825 0.262945 O\n0.331858 0.465793 0.979618 O\n0.589426 0.442229 0.374099 O\n0.873491 0.600768 0.729699 O\n0.831858 0.034207 0.979618 O\n0.489119 0.738825 0.737055 O\n0.100711 0.138488 0.108858 O\n0.626509 0.100768 0.270301 O\n0.373491 0.899232 0.729699 O\n0.478545 0.355438 0.566343 O\n0.779484 0.842830 0.500151 O\n0.668142 0.534207 0.020382 O\n0.478545 0.855438 0.933657 O\n0.910574 0.942229 0.625901 O\n0.899289 0.361512 0.608858 O\n0.831858 0.534207 0.520382 O\n0.720516 0.342830 0.499849 O\n0.706206 0.359107 0.751435 O\n0.293794 0.640893 0.248565 O\n0.220516 0.157170 0.499849 O\n0.600711 0.861512 0.391142 O\n0.089426 0.057771 0.374099 O\n0.521455 0.144562 0.066343 O\n0.592116 0.519618 0.761185 O\n0.899289 0.861512 0.891142 O\n0.293794 0.140893 0.251435 O\n0.489119 0.238825 0.762945 O\n0.907884 0.019618 0.238815 O\n0.410574 0.557771 0.625901 O\n0.021455 0.355438 0.066343 O\n0.279484 0.657170 0.500151 O\n0.220516 0.657170 0.000151 O\n0.626509 0.600768 0.229699 O\n0.720516 0.842830 0.000151 O\n0.907884 0.519618 0.261185 O\n0.092116 0.480382 0.738815 O\n0.554702 0.365751 0.951361 O\n0.100711 0.638488 0.391142 O\n0.592116 0.019618 0.738815 O\n0.021455 0.855438 0.433657 O\n0.668142 0.034207 0.479618 O\n0.092116 0.980382 0.761185 O\n0.407884 0.980382 0.261185 O\n0.168142 0.465793 0.479618 O\n0.054702 0.134249 0.951361 O\n0.206206 0.140893 0.751435 O\n0.521455 0.644562 0.433657 O\n0.510881 0.261175 0.262945 O\n0.089426 0.557771 0.125901 O\n0.945298 0.865751 0.048639 O\n0.331858 0.965793 0.520382 O\n0.126509 0.399232 0.270301 O\n0.399289 0.138488 0.608858 O\n0.126509 0.899232 0.229699 O\n0.399289 0.638488 0.891142 O\n0.410574 0.057771 0.874099 O\n0.706206 0.859107 0.748565 O\n0.279484 0.157170 0.999849 O\n0.407884 0.480382 0.238815 O\n0.600711 0.361512 0.108858 O\n0.373491 0.399232 0.770301 O\n0.793794 0.859107 0.248565 O\n0.445298 0.634249 0.048639 O\n",
"nsites": 168,
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"elements": [
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"Fe",
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"C",
"O"
],
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"density": 2.3875175658889107,
"density_atomic": 0.08527604992031518,
"volume": 1970.0724899545053,
"volume_molar": 7.061936810660545,
"formula_full": "K16 Fe8 P8 H40 C16 O80",
"formula_reduced": "K2FePH5(CO5)2",
"formula_anonymous": "ABC2D2E5F10",
"energy": -1097.80945402,
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"updated_at": "2021-11-28T01:35:56.607000Z",
"spacegroup": 61
},
{
"id": "mp-1205066",
"created_at": "2022-09-04T14:46:38.886774Z",
"structure_string": "K4 Fe4 H16 C8 Cl4 O26\n1.0\n-7.705370 0.000000 -4.485319\n7.705370 0.000000 -4.485319\n0.000000 -12.311407 4.485319\nK Fe H C Cl O\n4 4 16 8 4 26\ndirect\n0.065003 0.131822 0.822818 K\n0.309004 0.242185 0.177182 K\n0.381822 0.815003 0.322818 K\n0.492185 0.059004 0.677182 K\n0.140193 0.503427 0.611913 Fe\n0.891514 0.528280 0.388087 Fe\n0.753427 0.890193 0.111913 Fe\n0.778280 0.641514 0.888087 Fe\n0.132989 0.068984 0.595335 H\n0.473649 0.537653 0.404665 H\n0.318984 0.882988 0.095335 H\n0.787653 0.223649 0.904665 H\n0.071955 0.876717 0.605592 H\n0.271126 0.466363 0.394408 H\n0.126717 0.821955 0.105592 H\n0.716363 0.021126 0.894408 H\n0.054557 0.297815 0.061602 H\n0.236213 0.992955 0.938398 H\n0.547815 0.804557 0.561602 H\n0.242955 0.986213 0.438398 H\n0.131285 0.462602 0.019489 H\n0.443113 0.111796 0.980511 H\n0.712602 0.881285 0.519489 H\n0.361796 0.193113 0.480511 H\n0.518716 0.650663 0.726022 C\n0.924641 0.792694 0.273978 C\n0.900663 0.268716 0.226022 C\n0.042694 0.674641 0.773978 C\n0.409478 0.507212 0.778851 C\n0.728361 0.630627 0.221149 C\n0.757212 0.159478 0.278851 C\n0.880627 0.478361 0.721149 C\n0.103927 0.243072 0.497343 Cl\n0.745729 0.606584 0.502657 Cl\n0.493072 0.853927 0.997343 Cl\n0.856584 0.495729 0.002657 Cl\n0.091277 0.591277 0.500000 O\n0.841277 0.841277 0.000000 O\n0.239116 0.428521 0.745844 O\n0.682677 0.493273 0.254156 O\n0.678521 0.989116 0.245844 O\n0.743273 0.432677 0.754156 O\n0.427542 0.672035 0.649893 O\n0.022142 0.777649 0.350107 O\n0.922035 0.177542 0.149893 O\n0.027649 0.772142 0.850107 O\n0.688239 0.734058 0.761721 O\n0.972337 0.926518 0.238279 O\n0.984058 0.438239 0.261721 O\n0.176518 0.722337 0.738279 O\n0.498450 0.477365 0.849601 O\n0.627764 0.648849 0.150399 O\n0.727365 0.248450 0.349601 O\n0.898849 0.377764 0.650399 O\n0.148911 0.005449 0.646552 O\n0.358897 0.502360 0.353448 O\n0.255449 0.898911 0.146552 O\n0.752360 0.108897 0.853448 O\n0.146505 0.363373 0.026962 O\n0.336411 0.119542 0.973038 O\n0.613373 0.896505 0.526962 O\n0.369542 0.086411 0.473038 O\n",
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"formula_full": "K4 Fe4 H16 C8 Cl4 O26",
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"energy": -396.36050954,
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"spacegroup": 43
},
{
"id": "mp-1224487",
"created_at": "2022-09-04T14:45:13.039661Z",
"structure_string": "K2 Fe2 Co2 C12 N12 O1\n1.0\n7.425063 0.000000 0.000000\n-0.022855 7.962886 0.000000\n-0.025285 -0.030798 10.854477\nK Fe Co C N O\n2 2 2 12 12 1\ndirect\n0.721290 0.470246 0.766352 K\n0.721367 0.470413 0.231065 K\n0.240371 0.482678 0.499904 Fe\n0.762268 0.981362 0.000073 Fe\n0.259685 0.483466 0.000008 Co\n0.738741 0.981296 0.499897 Co\n0.047100 0.275636 0.499234 C\n0.952296 0.776395 0.999868 C\n0.429815 0.689197 0.500298 C\n0.573013 0.189963 0.000007 C\n0.248182 0.483174 0.300376 C\n0.248162 0.483689 0.699653 C\n0.752905 0.984468 0.199184 C\n0.751971 0.983945 0.800852 C\n0.023466 0.667016 0.499558 C\n0.967332 0.175458 0.000172 C\n0.444815 0.288987 0.500184 C\n0.556711 0.787925 0.999670 C\n0.534177 0.799649 0.500661 N\n0.478720 0.307848 0.001224 N\n0.947734 0.160529 0.498880 N\n0.050610 0.661723 0.998768 N\n0.258457 0.481571 0.192830 N\n0.258297 0.484016 0.807245 N\n0.745427 0.984860 0.306825 N\n0.742785 0.984908 0.693242 N\n0.549863 0.179434 0.501115 N\n0.457638 0.673255 0.998448 N\n0.925124 0.782199 0.499511 N\n0.066126 0.290334 0.000729 N\n0.795853 0.457561 0.494166 O\n",
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"chemical_system": "C-Co-Fe-K-N-O",
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"volume": 641.7701951107836,
"volume_molar": 12.46719500170904,
"formula_full": "K2 Fe2 Co2 C12 N12 O1",
"formula_reduced": "K2Fe2Co2C12N12O",
"formula_anonymous": "AB2C2D2E12F12",
"energy": -238.54554258,
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"spacegroup": 1
},
{
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