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{
"id": "mp-1203315",
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"structure_string": "As4 P4 H4 Br12 O4 F24\n1.0\n8.858379 0.000000 0.000000\n0.000000 9.096653 0.000000\n0.000000 0.000000 13.389916\nAs P H Br O F\n4 4 4 12 4 24\ndirect\n0.686300 0.750000 0.561522 As\n0.813700 0.750000 0.061522 As\n0.313700 0.250000 0.438478 As\n0.186300 0.250000 0.938478 As\n0.276897 0.750000 0.278872 P\n0.223103 0.750000 0.778872 P\n0.723103 0.250000 0.721128 P\n0.776897 0.250000 0.221128 P\n0.454270 0.750000 0.401136 H\n0.045730 0.750000 0.901136 H\n0.545730 0.250000 0.598864 H\n0.954270 0.250000 0.098864 H\n0.103267 0.750000 0.390912 Br\n0.396733 0.750000 0.890912 Br\n0.896733 0.250000 0.609088 Br\n0.603267 0.250000 0.109088 Br\n0.253507 0.941825 0.186535 Br\n0.246493 0.558175 0.686535 Br\n0.746493 0.441825 0.813465 Br\n0.753507 0.058175 0.313465 Br\n0.746493 0.058175 0.813465 Br\n0.753507 0.441825 0.313465 Br\n0.253507 0.558175 0.186535 Br\n0.246493 0.941825 0.686535 Br\n0.436560 0.750000 0.325943 O\n0.063440 0.750000 0.825943 O\n0.563440 0.250000 0.674057 O\n0.936560 0.250000 0.174057 O\n0.491640 0.750000 0.514147 F\n0.008360 0.750000 0.014147 F\n0.508360 0.250000 0.485853 F\n0.991640 0.250000 0.985853 F\n0.615893 0.750000 0.684335 F\n0.884107 0.750000 0.184335 F\n0.384107 0.250000 0.315665 F\n0.115893 0.250000 0.815665 F\n0.747240 0.750000 0.434520 F\n0.752760 0.750000 0.934520 F\n0.252760 0.250000 0.565480 F\n0.247240 0.250000 0.065480 F\n0.875489 0.750000 0.602502 F\n0.624511 0.750000 0.102502 F\n0.124511 0.250000 0.397498 F\n0.375489 0.250000 0.897498 F\n0.681945 0.555771 0.559244 F\n0.818055 0.944229 0.059244 F\n0.318055 0.055771 0.440756 F\n0.181945 0.444229 0.940756 F\n0.318055 0.444229 0.440756 F\n0.181945 0.055771 0.940756 F\n0.681945 0.944229 0.559244 F\n0.818055 0.555771 0.059244 F\n",
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"F"
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},
{
"id": "mp-709428",
"created_at": "2022-09-04T14:43:53.219042Z",
"structure_string": "Y4 H32 C8 S8 N4 O36\n1.0\n19.623562 0.000000 0.000000\n0.000000 5.594248 0.000000\n0.000000 5.560079 9.306661\nY H C S N O\n4 32 8 8 4 36\ndirect\n0.510101 0.422319 0.340419 Y\n0.989899 0.422319 0.840419 Y\n0.489899 0.577681 0.659581 Y\n0.010101 0.577681 0.159581 Y\n0.695476 0.351944 0.385838 H\n0.804524 0.351944 0.885838 H\n0.304524 0.648056 0.614162 H\n0.195476 0.648056 0.114162 H\n0.734976 0.139086 0.348977 H\n0.765024 0.139086 0.848977 H\n0.265024 0.860914 0.651023 H\n0.234976 0.860914 0.151023 H\n0.794981 0.560958 0.145383 H\n0.705019 0.560958 0.645383 H\n0.205019 0.439042 0.854617 H\n0.294981 0.439042 0.354617 H\n0.786021 0.200852 0.542176 H\n0.713979 0.200852 0.042176 H\n0.213979 0.799148 0.457824 H\n0.286021 0.799148 0.957824 H\n0.809474 0.544716 0.398595 H\n0.690526 0.544716 0.898595 H\n0.190526 0.455284 0.601405 H\n0.309474 0.455284 0.101405 H\n0.843678 0.244522 0.402390 H\n0.656322 0.244522 0.902390 H\n0.156322 0.755478 0.597610 H\n0.343678 0.755478 0.097610 H\n0.706330 0.505965 0.127023 H\n0.793670 0.505965 0.627023 H\n0.293670 0.494035 0.872977 H\n0.206330 0.494035 0.372977 H\n0.731223 0.751330 0.178102 H\n0.768777 0.751330 0.678102 H\n0.268777 0.248670 0.821898 H\n0.231223 0.248670 0.321898 H\n0.743605 0.553548 0.186343 C\n0.756395 0.553548 0.686343 C\n0.256395 0.446452 0.813657 C\n0.243605 0.446452 0.313657 C\n0.799305 0.329360 0.428177 C\n0.700695 0.329360 0.928177 C\n0.200695 0.670640 0.571823 C\n0.299305 0.670640 0.071823 C\n0.396960 0.931055 0.331641 S\n0.103040 0.931055 0.831641 S\n0.603040 0.068945 0.668359 S\n0.896960 0.068945 0.168359 S\n0.598127 0.913032 0.326342 S\n0.901873 0.913032 0.826342 S\n0.401873 0.086968 0.673658 S\n0.098127 0.086968 0.173658 S\n0.740073 0.330738 0.341371 N\n0.759927 0.330738 0.841371 N\n0.259927 0.669262 0.658629 N\n0.240073 0.669262 0.158629 N\n0.325807 0.974181 0.288243 O\n0.174193 0.974181 0.788243 O\n0.674193 0.025819 0.711757 O\n0.825807 0.025819 0.211757 O\n0.431738 0.765544 0.276252 O\n0.068262 0.765544 0.776252 O\n0.568262 0.234456 0.723748 O\n0.931738 0.234456 0.223748 O\n0.433379 0.203970 0.274352 O\n0.066621 0.203970 0.774352 O\n0.566621 0.796030 0.725648 O\n0.933379 0.796030 0.225648 O\n0.402980 0.774294 0.493695 O\n0.097020 0.774294 0.993695 O\n0.597020 0.225706 0.506305 O\n0.902980 0.225706 0.006305 O\n0.587639 0.785275 0.235467 O\n0.912361 0.785275 0.735467 O\n0.412361 0.214725 0.764533 O\n0.087639 0.214725 0.264533 O\n0.580861 0.215606 0.243333 O\n0.919139 0.215606 0.743333 O\n0.419139 0.784394 0.756667 O\n0.080861 0.784394 0.256667 O\n0.545856 0.769593 0.446958 O\n0.954144 0.769593 0.946958 O\n0.454144 0.230407 0.553042 O\n0.045856 0.230407 0.053042 O\n0.667585 0.864445 0.381686 O\n0.832415 0.864445 0.881686 O\n0.332415 0.135555 0.618314 O\n0.167585 0.135555 0.118314 O\n0.499672 0.877589 0.016491 O\n0.000328 0.877589 0.516491 O\n0.500328 0.122411 0.983509 O\n0.999672 0.122411 0.483509 O\n",
"nsites": 92,
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"elements": [
"Y",
"H",
"C",
"S",
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],
"chemical_system": "C-H-N-O-S-Y",
"density": 2.230716040439843,
"density_atomic": 0.09004806304138425,
"volume": 1021.6766123855288,
"volume_molar": 6.687696055419145,
"formula_full": "Y4 H32 C8 S8 N4 O36",
"formula_reduced": "YH8C2S2NO9",
"formula_anonymous": "ABC2D2E8F9",
"energy": -558.04595491,
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"updated_at": "2021-11-28T01:36:19.894000Z",
"spacegroup": 14
},
{
"id": "mp-1173694",
"created_at": "2022-09-04T14:43:52.474050Z",
"structure_string": "Na3 Ca3 Mg3 Cr3 Si12 O36\n1.0\n4.691221 5.392746 0.000000\n-4.691221 5.392746 0.000000\n0.000000 4.375638 15.295935\nNa Ca Mg Cr Si O\n3 3 3 3 12 36\ndirect\n0.880478 0.818168 0.160036 Na\n0.468266 0.531734 0.000000 Na\n0.181832 0.119522 0.839964 Na\n0.806315 0.837465 0.667683 Ca\n0.514529 0.485471 0.500000 Ca\n0.162535 0.193685 0.332317 Ca\n0.185159 0.459729 0.670131 Mg\n0.148554 0.851446 0.500000 Mg\n0.540271 0.814841 0.329869 Mg\n0.515799 0.162333 0.166419 Cr\n0.824514 0.175486 0.000000 Cr\n0.837667 0.484201 0.833581 Cr\n0.339373 0.799947 0.657391 Si\n0.861220 0.304884 0.673577 Si\n0.470330 0.016873 0.490693 Si\n0.983127 0.529670 0.509307 Si\n0.695116 0.138780 0.326423 Si\n0.200053 0.660627 0.342609 Si\n0.797008 0.366235 0.160675 Si\n0.321612 0.870688 0.174666 Si\n0.019138 0.466350 0.993817 Si\n0.533650 0.980862 0.006183 Si\n0.129312 0.678388 0.825334 Si\n0.633765 0.202992 0.839325 Si\n0.683368 0.172684 0.733885 O\n0.070835 0.206287 0.687085 O\n0.130925 0.824485 0.628474 O\n0.843840 0.513053 0.705836 O\n0.436889 0.586058 0.643384 O\n0.484312 0.970418 0.599221 O\n0.837666 0.359061 0.566548 O\n0.885304 0.740787 0.526060 O\n0.494571 0.808866 0.460541 O\n0.191134 0.505429 0.539459 O\n0.259213 0.114696 0.473940 O\n0.640939 0.162334 0.433452 O\n0.029582 0.515688 0.400779 O\n0.413942 0.563111 0.356616 O\n0.486947 0.156160 0.294164 O\n0.175515 0.869075 0.371526 O\n0.793713 0.929165 0.312915 O\n0.827316 0.316632 0.266115 O\n0.185914 0.702382 0.234786 O\n0.240086 0.092598 0.188460 O\n0.810919 0.154020 0.130004 O\n0.535368 0.862701 0.199736 O\n0.576192 0.440953 0.149396 O\n0.966936 0.498218 0.098620 O\n0.362717 0.850430 0.068196 O\n0.756027 0.902517 0.014697 O\n0.808158 0.474129 0.963588 O\n0.525871 0.191842 0.036412 O\n0.097483 0.243973 0.985303 O\n0.149570 0.637283 0.931804 O\n0.501782 0.033064 0.901380 O\n0.559047 0.423808 0.850604 O\n0.137299 0.464632 0.800264 O\n0.845980 0.189081 0.869996 O\n0.907402 0.759914 0.811540 O\n0.297618 0.814086 0.765214 O\n",
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"formula_full": "Na3 Ca3 Mg3 Cr3 Si12 O36",
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"spacegroup": 5
},
{
"id": "mp-1235551",
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"structure_string": "Li1 Al2 H4 Pb2 O4 F6\n1.0\n6.723540 -0.062369 -2.174367\n-2.145431 7.201929 -0.220049\n-0.240462 -0.170456 4.958898\nLi Al H Pb O F\n1 2 4 2 4 6\ndirect\n0.568953 0.314778 0.201598 Li\n0.211033 0.656742 0.179504 Al\n0.830420 0.343500 0.811899 Al\n0.172650 0.471876 0.713346 H\n0.875742 0.547073 0.290930 H\n0.177081 0.864402 0.801261 H\n0.809276 0.139848 0.173518 H\n0.722085 0.790549 0.771659 Pb\n0.215854 0.128498 0.349837 Pb\n0.114415 0.456107 0.867179 O\n0.911825 0.555243 0.117705 O\n0.116757 0.840233 0.951377 O\n0.870943 0.146332 0.023087 O\n0.285145 0.827934 0.508712 F\n0.736820 0.180296 0.470702 F\n0.279728 0.497054 0.447763 F\n0.741699 0.504251 0.533393 F\n0.483829 0.735585 0.194375 F\n0.563247 0.286739 0.829655 F\n",
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{
"id": "mp-1213275",
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"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",
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"structure_string": "Na6 Li6 Fe4 P4 C4 O28\n1.0\n6.665867 0.000000 0.000000\n0.180728 8.727198 0.000000\n0.055604 0.410398 10.192261\nNa Li Fe P C O\n6 6 4 4 4 28\ndirect\n0.761646 0.916598 0.122177 Na\n0.500725 0.740451 0.371521 Na\n0.000114 0.741261 0.874545 Na\n0.499253 0.742358 0.876759 Na\n0.499803 0.254712 0.125488 Na\n0.498673 0.260396 0.627404 Na\n0.771877 0.916021 0.622749 Li\n0.968939 0.715864 0.383281 Li\n0.026257 0.276465 0.116212 Li\n0.014805 0.274874 0.624802 Li\n0.217513 0.090393 0.376588 Li\n0.232299 0.096427 0.872388 Li\n0.248542 0.642746 0.117328 Fe\n0.242955 0.657525 0.605583 Fe\n0.755984 0.338692 0.393203 Fe\n0.759014 0.348345 0.890863 Fe\n0.761143 0.582305 0.150172 P\n0.752048 0.590100 0.644556 P\n0.240768 0.406096 0.355376 P\n0.249432 0.407749 0.855262 P\n0.238236 0.957700 0.136791 C\n0.239336 0.960808 0.637753 C\n0.762532 0.038254 0.367674 C\n0.756315 0.057352 0.849368 C\n0.780885 0.893218 0.349317 O\n0.743527 0.913565 0.824928 O\n0.245105 0.927633 0.013205 O\n0.248412 0.922035 0.516084 O\n0.247857 0.844988 0.225393 O\n0.243640 0.852955 0.730835 O\n0.936224 0.684264 0.099344 O\n0.565478 0.674282 0.112295 O\n0.926915 0.699134 0.598399 O\n0.555806 0.678689 0.601377 O\n0.773426 0.562247 0.303269 O\n0.226356 0.569667 0.409903 O\n0.754952 0.568370 0.796765 O\n0.256198 0.562685 0.922899 O\n0.768708 0.421450 0.090700 O\n0.222235 0.421303 0.202749 O\n0.771205 0.431067 0.584126 O\n0.221455 0.436617 0.704178 O\n0.441043 0.320338 0.391897 O\n0.071976 0.299219 0.411559 O\n0.443402 0.308273 0.881334 O\n0.076149 0.305012 0.911489 O\n0.758062 0.136667 0.267233 O\n0.777959 0.157987 0.752394 O\n0.748665 0.089807 0.485539 O\n0.748524 0.105279 0.968402 O\n0.222294 0.097199 0.176190 O\n0.225333 0.102554 0.670358 O\n",
"nsites": 52,
"nelements": 6,
"elements": [
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"Fe",
"P",
"C",
"O"
],
"chemical_system": "C-Fe-Li-Na-O-P",
"density": 2.8646672259457424,
"density_atomic": 0.08770035146188715,
"volume": 592.9280685106282,
"volume_molar": 6.866723632934475,
"formula_full": "Na6 Li6 Fe4 P4 C4 O28",
"formula_reduced": "Na3Li3Fe2P2(CO7)2",
"formula_anonymous": "A2B2C2D3E3F14",
"energy": -370.23270478,
"energy_per_atom": -7.119859707307692,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -341.97270478,
"band_gap": 3.9236,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 15.9995248,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:24.008000Z",
"spacegroup": 1
},
{
"id": "mp-1190493",
"created_at": "2022-09-04T14:43:24.041240Z",
"structure_string": "Ni4 H20 C4 N4 Cl8 O8\n1.0\n-3.804798 -5.690169 1.038916\n-3.805850 5.690862 1.038863\n-0.399841 0.000083 -13.539051\nNi H C N Cl O\n4 20 4 4 8 8\ndirect\n0.999879 0.000173 0.750037 Ni\n0.999812 0.999890 0.499788 Ni\n0.999461 0.999507 0.249999 Ni\n0.000526 0.000305 0.000061 Ni\n0.322990 0.677029 0.125301 H\n0.322866 0.677179 0.625011 H\n0.677102 0.322813 0.374725 H\n0.677294 0.323005 0.875277 H\n0.272287 0.511836 0.367204 H\n0.272446 0.512242 0.867206 H\n0.488007 0.727530 0.382692 H\n0.488246 0.727812 0.882685 H\n0.727620 0.488190 0.132662 H\n0.727548 0.488054 0.632616 H\n0.511925 0.272454 0.117202 H\n0.511857 0.272337 0.617215 H\n0.262353 0.716794 0.310724 H\n0.262598 0.717252 0.810772 H\n0.283084 0.737380 0.439232 H\n0.283458 0.737728 0.939316 H\n0.737571 0.283308 0.189197 H\n0.737522 0.283281 0.689208 H\n0.716942 0.262591 0.060723 H\n0.716736 0.262432 0.560679 H\n0.225847 0.773934 0.125274 C\n0.225808 0.774181 0.625003 C\n0.774123 0.225797 0.374793 C\n0.774225 0.225896 0.875188 C\n0.326322 0.673500 0.374972 N\n0.326558 0.673913 0.874994 N\n0.673621 0.326526 0.124951 N\n0.673550 0.326399 0.624936 N\n0.179876 0.261588 0.155494 Cl\n0.179497 0.261702 0.655393 Cl\n0.738275 0.820171 0.094482 Cl\n0.738052 0.820366 0.594537 Cl\n0.819749 0.737743 0.344520 Cl\n0.820358 0.738027 0.844567 Cl\n0.261933 0.179677 0.405464 Cl\n0.262157 0.180060 0.905439 Cl\n0.172915 0.819756 0.208986 O\n0.173166 0.820237 0.708755 O\n0.180039 0.826782 0.041534 O\n0.179756 0.826773 0.541234 O\n0.826914 0.179660 0.291095 O\n0.826815 0.180004 0.791412 O\n0.819990 0.173155 0.458566 O\n0.820327 0.173034 0.958877 O\n",
"nsites": 48,
"nelements": 6,
"elements": [
"Ni",
"H",
"C",
"N",
"Cl",
"O"
],
"chemical_system": "C-Cl-H-N-Ni-O",
"density": 2.1649160837835035,
"density_atomic": 0.08120677330737958,
"volume": 591.083699611028,
"volume_molar": 7.415810916664934,
"formula_full": "Ni4 H20 C4 N4 Cl8 O8",
"formula_reduced": "NiH5CN(ClO)2",
"formula_anonymous": "ABCD2E2F5",
"energy": -263.7330036,
"energy_per_atom": -5.494437575,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -241.7170036,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:22.321000Z",
"spacegroup": 15
}
]
}