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{
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"structure_string": "K8 Cr4 H20 C16 S16 N16 O12\n1.0\n10.720997 0.000000 0.000000\n2.539154 12.733563 0.000000\n1.074910 5.041417 12.042690\nK Cr H C S N O\n8 4 20 16 16 16 12\ndirect\n0.820004 0.075372 0.858928 K\n0.179996 0.924628 0.141072 K\n0.276788 0.807585 0.673307 K\n0.723212 0.192415 0.326693 K\n0.458830 0.389569 0.835551 K\n0.541170 0.610431 0.164449 K\n0.029981 0.276851 0.520204 K\n0.970019 0.723149 0.479796 K\n0.396966 0.096439 0.513640 Cr\n0.603034 0.903561 0.486360 Cr\n0.106937 0.425898 0.958916 Cr\n0.893063 0.574102 0.041084 Cr\n0.522737 0.927334 0.667115 H\n0.477263 0.072666 0.332885 H\n0.896594 0.537965 0.862751 H\n0.103406 0.462035 0.137249 H\n0.043721 0.233895 0.788526 H\n0.956279 0.766105 0.211474 H\n0.921676 0.323823 0.743075 H\n0.078324 0.676177 0.256925 H\n0.992497 0.799493 0.689987 H\n0.007503 0.200507 0.310013 H\n0.023797 0.668122 0.756557 H\n0.976203 0.331878 0.243443 H\n0.485471 0.607032 0.621692 H\n0.514529 0.392968 0.378308 H\n0.359946 0.587883 0.588065 H\n0.640054 0.412117 0.411935 H\n0.602721 0.142455 0.013467 H\n0.397279 0.857545 0.986533 H\n0.520301 0.127580 0.930484 H\n0.479699 0.872420 0.069516 H\n0.289859 0.354041 0.345408 C\n0.710141 0.645959 0.654592 C\n0.177774 0.018283 0.422432 C\n0.822226 0.981717 0.577568 C\n0.283935 0.118100 0.733974 C\n0.716065 0.881900 0.266026 C\n0.576988 0.215220 0.596807 C\n0.423012 0.784780 0.403193 C\n0.949959 0.225424 0.030772 C\n0.050041 0.774576 0.969228 C\n0.316382 0.583930 0.922422 C\n0.683618 0.416070 0.077578 C\n0.162036 0.444873 0.707545 C\n0.837964 0.555127 0.292455 C\n0.307991 0.203259 0.090470 C\n0.692009 0.796741 0.909530 C\n0.249270 0.483720 0.257133 S\n0.750730 0.516280 0.742867 S\n0.068680 0.993524 0.361296 S\n0.931320 0.006476 0.638704 S\n0.270549 0.135545 0.849925 S\n0.729451 0.864455 0.150075 S\n0.647963 0.290637 0.638508 S\n0.352037 0.709363 0.361492 S\n0.886699 0.112066 0.088739 S\n0.113301 0.887934 0.911261 S\n0.431086 0.654132 0.902773 S\n0.568914 0.345868 0.097227 S\n0.181860 0.466808 0.577271 S\n0.818140 0.533192 0.422729 S\n0.389428 0.080259 0.163949 S\n0.610572 0.919741 0.836051 S\n0.320209 0.258997 0.410105 N\n0.679791 0.741003 0.589895 N\n0.256140 0.038444 0.467315 N\n0.743860 0.961556 0.532685 N\n0.290832 0.106628 0.647707 N\n0.709168 0.893372 0.352293 N\n0.527263 0.161600 0.562132 N\n0.472737 0.838400 0.437868 N\n0.995356 0.308530 0.986938 N\n0.004644 0.691470 0.013062 N\n0.232938 0.532037 0.933806 N\n0.767062 0.467963 0.066194 N\n0.150505 0.428361 0.803375 N\n0.849495 0.571639 0.196625 N\n0.249862 0.293090 0.034064 N\n0.750138 0.706910 0.965936 N\n0.478824 0.932541 0.601699 O\n0.521176 0.067459 0.398301 O\n0.961281 0.558738 0.896776 O\n0.038719 0.441262 0.103224 O\n0.965665 0.249028 0.746737 O\n0.034335 0.750972 0.253263 O\n0.040448 0.728875 0.684785 O\n0.959552 0.271125 0.315215 O\n0.400692 0.593172 0.649804 O\n0.599308 0.406828 0.350196 O\n0.589412 0.165683 0.933768 O\n0.410588 0.834317 0.066232 O\n",
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"formula_full": "K8 Cr4 H20 C16 S16 N16 O12",
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"updated_at": "2021-11-28T01:38:05.126000Z",
"spacegroup": 2
},
{
"id": "mp-1236476",
"created_at": "2022-09-04T14:47:15.579295Z",
"structure_string": "Ba1 Sr1 Li1 Nd1 Tl1 Cu2 O7\n1.0\n3.891150 0.000000 0.000000\n0.000000 3.907205 0.015722\n0.000000 0.053419 14.924579\nBa Sr Li Nd Tl Cu O\n1 1 1 1 1 2 7\ndirect\n0.500000 0.505297 0.786964 Ba\n0.500000 0.535886 0.125346 Sr\n0.500000 0.518586 0.361128 Li\n0.500000 0.512781 0.537339 Nd\n0.000000 0.062726 0.969825 Tl\n0.000000 0.009677 0.640739 Cu\n0.000000 0.016559 0.409384 Cu\n0.500000 0.010496 0.631741 O\n0.000000 0.509916 0.632451 O\n0.500000 0.016463 0.416020 O\n0.000000 0.516263 0.416339 O\n0.000000 0.990985 0.825341 O\n0.000000 0.976342 0.122678 O\n0.500000 0.415691 0.973664 O\n",
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"volume": 226.9028783028224,
"volume_molar": 9.76029337134819,
"formula_full": "Ba1 Sr1 Li1 Nd1 Tl1 Cu2 O7",
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"formula_anonymous": "ABCDEF2G7",
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},
{
"id": "mp-1182654",
"created_at": "2022-09-04T14:47:10.635066Z",
"structure_string": "Ca2 Mn2 Al8 Si2 P6 H10 O40\n1.0\n6.337300 10.129565 0.000000\n-6.337300 10.129565 0.000000\n0.000000 1.853288 6.788464\nCa Mn Al Si P H O\n2 2 8 2 6 10 40\ndirect\n0.730353 0.269647 0.000000 Ca\n0.269647 0.730353 0.000000 Ca\n0.240488 0.240488 0.170712 Mn\n0.759512 0.759512 0.829288 Mn\n0.793891 0.585345 0.476486 Al\n0.585345 0.793891 0.476486 Al\n0.206109 0.414655 0.523514 Al\n0.414655 0.206109 0.523514 Al\n0.983123 0.192205 0.241142 Al\n0.192205 0.983123 0.241142 Al\n0.016877 0.807795 0.758858 Al\n0.807795 0.016877 0.758858 Al\n0.046441 0.046441 0.688368 Si\n0.953559 0.953559 0.311632 Si\n0.534693 0.534693 0.606946 P\n0.465307 0.465307 0.393054 P\n0.936173 0.451676 0.793182 P\n0.451676 0.936173 0.793182 P\n0.063827 0.548324 0.206818 P\n0.548324 0.063827 0.206818 P\n0.810583 0.810583 0.099003 H\n0.189417 0.189417 0.900997 H\n0.891204 0.891204 0.240678 H\n0.108796 0.108796 0.759322 H\n0.064340 0.271788 0.262526 H\n0.271788 0.064340 0.262526 H\n0.935660 0.728212 0.737474 H\n0.728212 0.935660 0.737474 H\n0.104721 0.104721 0.083322 H\n0.895279 0.895279 0.916678 H\n0.378803 0.378803 0.533608 O\n0.621197 0.621197 0.466392 O\n0.581974 0.581974 0.988606 O\n0.418026 0.418026 0.011394 O\n0.112020 0.893079 0.760964 O\n0.893079 0.112020 0.760964 O\n0.887980 0.106921 0.239036 O\n0.106921 0.887980 0.239036 O\n0.070347 0.427856 0.693472 O\n0.427856 0.070347 0.693472 O\n0.929653 0.572144 0.306528 O\n0.572144 0.929653 0.306528 O\n0.868252 0.563736 0.898694 O\n0.563736 0.868252 0.898694 O\n0.131748 0.436264 0.101306 O\n0.436264 0.131748 0.101306 O\n0.857748 0.449384 0.645489 O\n0.449384 0.857748 0.645489 O\n0.142252 0.550616 0.354511 O\n0.550616 0.142252 0.354511 O\n0.070216 0.070216 0.443421 O\n0.929784 0.929784 0.556579 O\n0.628186 0.420020 0.714660 O\n0.420020 0.628186 0.714660 O\n0.371814 0.579980 0.285340 O\n0.579980 0.371814 0.285340 O\n0.954002 0.321232 0.943324 O\n0.321232 0.954002 0.943324 O\n0.045998 0.678768 0.056676 O\n0.678768 0.045998 0.056676 O\n0.269057 0.269057 0.428424 O\n0.730943 0.730943 0.571576 O\n0.763286 0.763286 0.090358 O\n0.236714 0.236714 0.909642 O\n0.660320 0.142954 0.874707 O\n0.142954 0.660320 0.874707 O\n0.339680 0.857046 0.125293 O\n0.857046 0.339680 0.125293 O\n0.370947 0.370947 0.930570 O\n0.629053 0.629053 0.069430 O\n",
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"formula_full": "Ca2 Mn2 Al8 Si2 P6 H10 O40",
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},
{
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"structure_string": "Na2 Ca2 Al2 P2 H2 O10 F4\n1.0\n7.299541 0.000000 0.000000\n0.000000 5.593972 0.000000\n0.000000 2.216684 6.594452\nNa Ca Al P H O F\n2 2 2 2 2 10 4\ndirect\n0.250000 0.971103 0.541757 Na\n0.750000 0.028897 0.458243 Na\n0.500000 0.000000 0.000000 Ca\n0.000000 0.000000 0.000000 Ca\n0.500000 0.500000 0.500000 Al\n0.000000 0.500000 0.500000 Al\n0.250000 0.463968 0.134382 P\n0.750000 0.536032 0.865618 P\n0.250000 0.479208 0.729530 H\n0.750000 0.520792 0.270470 H\n0.423357 0.416972 0.270793 O\n0.576643 0.583028 0.729207 O\n0.923357 0.583028 0.729207 O\n0.076643 0.416972 0.270793 O\n0.250000 0.739291 0.987101 O\n0.750000 0.260709 0.012899 O\n0.250000 0.271433 0.015036 O\n0.750000 0.728567 0.984964 O\n0.250000 0.528234 0.580266 O\n0.750000 0.471766 0.419734 O\n0.499486 0.843826 0.349363 F\n0.500514 0.156174 0.650637 F\n0.999486 0.156174 0.650637 F\n0.000514 0.843826 0.349363 F\n",
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"spacegroup": 11
},
{
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"structure_string": "Mn2 P4 H72 C24 N12 Cl4 O4\n1.0\n4.173486 11.955883 0.000000\n-4.173486 11.955883 0.000000\n0.000000 9.796676 12.744268\nMn P H C N Cl O\n2 4 72 24 12 4 4\ndirect\n0.699443 0.300557 0.750000 Mn\n0.300557 0.699443 0.250000 Mn\n0.336084 0.462926 0.955848 P\n0.537074 0.663916 0.544152 P\n0.663916 0.537074 0.044152 P\n0.462926 0.336084 0.455848 P\n0.212135 0.849858 0.916887 H\n0.150142 0.787865 0.583113 H\n0.787865 0.150142 0.083113 H\n0.849858 0.212135 0.416887 H\n0.415182 0.628358 0.932835 H\n0.371642 0.584818 0.567165 H\n0.584818 0.371642 0.067165 H\n0.628358 0.415182 0.432835 H\n0.242944 0.710963 0.045751 H\n0.289037 0.757056 0.454249 H\n0.757056 0.289037 0.954249 H\n0.710963 0.242944 0.545751 H\n0.960694 0.787544 0.075440 H\n0.212456 0.039306 0.424560 H\n0.039306 0.212456 0.924560 H\n0.787544 0.960694 0.575440 H\n0.966174 0.756974 0.976523 H\n0.243026 0.033826 0.523477 H\n0.033826 0.243026 0.023477 H\n0.756974 0.966174 0.476523 H\n0.962115 0.919843 0.944458 H\n0.080157 0.037885 0.555542 H\n0.037885 0.080157 0.055542 H\n0.919843 0.962115 0.444458 H\n0.298236 0.501916 0.759794 H\n0.498084 0.701764 0.740206 H\n0.701764 0.498084 0.240206 H\n0.501916 0.298236 0.259794 H\n0.171282 0.692599 0.795294 H\n0.307401 0.828718 0.704706 H\n0.828718 0.307401 0.204706 H\n0.692599 0.171282 0.295294 H\n0.067850 0.630378 0.820123 H\n0.369622 0.932150 0.679877 H\n0.932150 0.369622 0.179877 H\n0.630378 0.067850 0.320123 H\n0.140067 0.361946 0.952302 H\n0.638054 0.859933 0.547698 H\n0.859933 0.638054 0.047698 H\n0.361946 0.140067 0.452302 H\n0.260952 0.251584 0.039785 H\n0.748416 0.739048 0.460215 H\n0.739048 0.748416 0.960215 H\n0.251584 0.260952 0.539785 H\n0.373193 0.224953 0.908559 H\n0.775047 0.626807 0.591441 H\n0.626807 0.775047 0.091441 H\n0.224953 0.373193 0.408559 H\n0.181395 0.311389 0.193609 H\n0.688611 0.818605 0.306391 H\n0.818605 0.688611 0.806391 H\n0.311389 0.181395 0.693609 H\n0.128372 0.509437 0.157772 H\n0.490563 0.871628 0.342228 H\n0.871628 0.490563 0.842228 H\n0.509437 0.128372 0.657772 H\n0.286475 0.314552 0.231614 H\n0.685448 0.713525 0.268386 H\n0.713525 0.685448 0.768386 H\n0.314552 0.286475 0.731614 H\n0.587858 0.089227 0.140591 H\n0.910773 0.412142 0.359409 H\n0.412142 0.910773 0.859409 H\n0.089227 0.587858 0.640591 H\n0.627439 0.112922 0.007311 H\n0.887078 0.372561 0.492689 H\n0.372561 0.887078 0.992689 H\n0.112922 0.627439 0.507311 H\n0.498046 0.059686 0.109881 H\n0.940314 0.501954 0.390119 H\n0.501954 0.940314 0.890119 H\n0.059686 0.498046 0.609881 H\n0.273134 0.714970 0.965047 C\n0.285030 0.726866 0.534953 C\n0.726866 0.285030 0.034953 C\n0.714970 0.273134 0.465047 C\n0.013094 0.787392 0.991813 C\n0.212608 0.986906 0.508187 C\n0.986906 0.212608 0.008187 C\n0.787392 0.013094 0.491813 C\n0.189216 0.579866 0.818796 C\n0.420134 0.810784 0.681204 C\n0.810784 0.420134 0.181204 C\n0.579866 0.189216 0.318796 C\n0.252654 0.318930 0.957760 C\n0.681070 0.747346 0.542240 C\n0.747346 0.681070 0.042240 C\n0.318930 0.252654 0.457760 C\n0.235000 0.367051 0.168205 C\n0.632949 0.765000 0.331795 C\n0.765000 0.632949 0.831795 C\n0.367051 0.235000 0.668205 C\n0.530157 0.136171 0.082805 C\n0.863829 0.469843 0.417195 C\n0.469843 0.863829 0.917195 C\n0.136171 0.530157 0.582805 C\n0.204081 0.664138 0.961752 N\n0.335862 0.795919 0.538248 N\n0.795919 0.335862 0.038248 N\n0.664138 0.204081 0.461752 N\n0.223717 0.473809 0.923529 N\n0.526191 0.776283 0.576471 N\n0.776283 0.526191 0.076471 N\n0.473809 0.223717 0.423529 N\n0.374372 0.323269 0.072215 N\n0.676731 0.625628 0.427785 N\n0.625628 0.676731 0.927785 N\n0.323269 0.374372 0.572215 N\n0.934759 0.254271 0.728135 Cl\n0.745729 0.065241 0.771865 Cl\n0.065241 0.745729 0.271865 Cl\n0.254271 0.934759 0.228135 Cl\n0.510696 0.404182 0.879988 O\n0.595818 0.489304 0.620012 O\n0.489304 0.595818 0.120012 O\n0.404182 0.510696 0.379988 O\n",
"nsites": 122,
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"elements": [
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],
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"formula_full": "Mn2 P4 H72 C24 N12 Cl4 O4",
"formula_reduced": "MnP2H36C12N6(ClO)2",
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H\n0.672724 0.299653 0.858801 H\n0.003131 0.664512 0.295748 H\n0.996869 0.335488 0.704252 H\n0.139411 0.602236 0.227373 H\n0.860589 0.397764 0.772627 H\n0.280461 0.661176 0.292723 H\n0.719539 0.338824 0.707277 H\n0.812832 0.760574 0.213042 H\n0.187168 0.239426 0.786958 H\n0.942794 0.833025 0.150040 H\n0.057206 0.166975 0.849960 H\n0.950086 0.700590 0.144396 H\n0.049914 0.299410 0.855604 H\n0.991672 0.839797 0.301920 H\n0.008328 0.160203 0.698080 H\n0.268452 0.842159 0.299940 H\n0.731548 0.157841 0.700060 H\n0.122941 0.913320 0.238892 H\n0.877059 0.086680 0.761108 H\n0.324495 0.762287 0.176477 C\n0.675505 0.237713 0.823523 C\n0.140569 0.664365 0.262476 C\n0.859431 0.335635 0.737524 C\n0.946834 0.763543 0.178833 C\n0.053166 0.236457 0.821167 C\n0.129550 0.845144 0.269206 C\n0.870450 0.154856 0.730794 C\n0.136096 0.758808 0.221555 N\n0.863904 0.241192 0.778445 N\n0.854079 0.752617 0.411518 O\n0.145921 0.247383 0.588482 O\n0.511238 0.664388 0.427740 O\n0.488762 0.335612 0.572260 O\n0.514263 0.853686 0.420270 O\n0.485737 0.146314 0.579730 O\n0.542527 0.459004 0.125637 O\n0.457473 0.540996 0.874363 O\n0.521014 0.434666 0.256468 O\n0.478986 0.565334 0.743532 O\n0.872867 0.431465 0.194165 O\n0.127133 0.568535 0.805835 O\n0.605360 0.929387 0.812707 O\n0.394640 0.070613 0.187293 O\n0.251387 0.899880 0.762474 O\n0.748613 0.100120 0.237526 O\n0.276225 0.993321 0.875688 O\n0.723775 0.006679 0.124312 O\n0.661395 0.484213 0.387319 O\n0.338605 0.515787 0.612681 O\n0.122184 0.400599 0.309771 O\n0.877816 0.599401 0.690229 O\n0.261166 0.868365 0.993413 O\n0.738834 0.131635 0.006587 O\n0.653807 0.880725 0.557164 O\n0.346193 0.119275 0.442836 O\n0.133986 0.499562 0.091176 O\n0.866014 0.500438 0.908824 O\n0.899323 0.399988 0.539385 O\n0.100677 0.600012 0.460615 O\n0.868606 0.889631 0.694106 O\n0.131394 0.110369 0.305894 O\n0.667147 0.622649 0.558244 O\n0.332853 0.377351 0.441756 O\n0.905141 0.251119 0.412429 O\n0.094859 0.748881 0.587571 O\n0.584975 0.254937 0.320187 O\n0.415025 0.745063 0.679813 O\n0.865262 0.984116 0.916070 O\n0.134738 0.015884 0.083930 O\n0.672423 0.834088 0.045032 O\n0.327577 0.165912 0.954968 O\n0.971524 0.354549 0.003138 O\n0.028476 0.645451 0.996862 O\n0.120731 0.757973 0.863118 O\n0.879269 0.242027 0.136882 O\n0.465887 0.371551 0.963135 O\n0.534113 0.628449 0.036865 O\n0.361707 0.244286 0.110599 O\n0.638293 0.755714 0.889401 O\n0.307403 0.975319 0.614335 O\n0.692597 0.024681 0.385665 O\n0.104606 0.899289 0.460532 O\n0.895394 0.100711 0.539468 O\n0.598724 0.749126 0.318679 F\n0.401276 0.250874 0.681321 F\n0.660439 0.586842 0.203669 F\n0.339561 0.413158 0.796331 F\n0.390686 0.067737 0.765253 F\n0.609314 0.932263 0.234747 F\n",
"nsites": 182,
"nelements": 7,
"elements": [
"Na",
"P",
"H",
"C",
"N",
"O",
"F"
],
"chemical_system": "C-F-H-N-Na-O-P",
"density": 1.5516421949266206,
"density_atomic": 0.10533187398684833,
"volume": 1727.8720401644464,
"volume_molar": 5.717301451175094,
"formula_full": "Na10 P6 H96 C8 N2 O54 F6",
"formula_reduced": "Na5P3H48C4N(O9F)3",
"formula_anonymous": "AB3C3D4E5F27G48",
"energy": -991.89508611,
"energy_per_atom": -5.449973000604396,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -951.30308611,
"band_gap": 4.4658,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0021782,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:25.007000Z",
"spacegroup": 2
}
]
}