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{
"id": "mp-1198517",
"created_at": "2022-09-04T14:41:10.954849Z",
"structure_string": "Hg16 H36 C16 S12 O56 F36\n1.0\n7.740967 0.000000 0.000000\n0.000000 25.420226 0.000000\n-6.651312 0.000000 12.825703\nHg H C S O F\n16 36 16 12 56 36\ndirect\n0.743749 0.265921 0.698253 Hg\n0.743749 0.234079 0.198253 Hg\n0.256251 0.734079 0.301747 Hg\n0.256251 0.765921 0.801747 Hg\n0.737925 0.249629 0.940478 Hg\n0.737925 0.250371 0.440478 Hg\n0.262075 0.750371 0.059522 Hg\n0.262075 0.749629 0.559522 Hg\n0.497540 0.348256 0.772232 Hg\n0.497540 0.151744 0.272232 Hg\n0.502460 0.651744 0.227768 Hg\n0.502460 0.848256 0.727768 Hg\n0.344598 0.218693 0.708721 Hg\n0.344598 0.281307 0.208721 Hg\n0.655402 0.781307 0.291279 Hg\n0.655402 0.718693 0.791279 Hg\n0.964072 0.298479 0.619691 H\n0.964072 0.201521 0.119691 H\n0.035928 0.701521 0.380309 H\n0.035928 0.798479 0.880309 H\n0.342000 0.442584 0.772738 H\n0.342000 0.057416 0.272738 H\n0.658000 0.557416 0.227262 H\n0.658000 0.942584 0.727262 H\n0.569411 0.453454 0.796049 H\n0.569411 0.046546 0.296049 H\n0.430589 0.546546 0.203951 H\n0.430589 0.953454 0.703951 H\n0.992969 0.167102 0.622261 H\n0.992969 0.332898 0.122261 H\n0.007031 0.832898 0.377739 H\n0.007031 0.667102 0.877739 H\n0.131581 0.131234 0.592369 H\n0.131581 0.368766 0.092369 H\n0.868419 0.868766 0.407631 H\n0.868419 0.631234 0.907631 H\n0.204086 0.090025 0.482951 H\n0.204086 0.409975 0.982951 H\n0.795914 0.909975 0.517049 H\n0.795914 0.590025 0.017049 H\n0.998560 0.067715 0.463410 H\n0.998560 0.432285 0.963410 H\n0.001440 0.932285 0.536590 H\n0.001440 0.567715 0.036590 H\n0.208539 0.017376 0.603181 H\n0.208539 0.482624 0.103181 H\n0.791461 0.982624 0.396819 H\n0.791461 0.517376 0.896819 H\n0.144748 0.990585 0.680457 H\n0.144748 0.509415 0.180457 H\n0.855252 0.009415 0.319543 H\n0.855252 0.490585 0.819543 H\n0.582498 0.269419 0.782133 C\n0.582498 0.230581 0.282133 C\n0.417502 0.730581 0.217867 C\n0.417502 0.769419 0.717867 C\n0.700984 0.061801 0.613688 C\n0.700984 0.438199 0.113688 C\n0.299016 0.938199 0.386312 C\n0.299016 0.561801 0.886312 C\n0.187658 0.139416 0.934399 C\n0.187658 0.360584 0.434399 C\n0.812342 0.860584 0.065601 C\n0.812342 0.639416 0.565601 C\n0.814169 0.432940 0.574897 C\n0.814169 0.067060 0.074897 C\n0.185831 0.567060 0.425103 C\n0.185831 0.932940 0.925103 C\n0.582448 0.126565 0.561095 S\n0.582448 0.373435 0.061095 S\n0.417552 0.873435 0.438905 S\n0.417552 0.626565 0.938905 S\n0.231514 0.211980 0.939039 S\n0.231514 0.288020 0.439039 S\n0.768486 0.788020 0.060961 S\n0.768486 0.711980 0.560961 S\n0.974011 0.401122 0.703225 S\n0.974011 0.098878 0.203225 S\n0.025989 0.598878 0.296775 S\n0.025989 0.901122 0.796775 S\n0.892403 0.264622 0.604859 O\n0.892403 0.235378 0.104859 O\n0.107597 0.735378 0.395141 O\n0.107597 0.764622 0.895141 O\n0.447935 0.432039 0.755786 O\n0.447935 0.067961 0.255786 O\n0.552065 0.567961 0.244214 O\n0.552065 0.932039 0.744214 O\n0.129990 0.157486 0.644555 O\n0.129990 0.342514 0.144555 O\n0.870010 0.842514 0.355445 O\n0.870010 0.657486 0.855445 O\n0.541168 0.146697 0.643168 O\n0.541168 0.353303 0.143168 O\n0.458832 0.853303 0.356832 O\n0.458832 0.646697 0.856832 O\n0.732610 0.155459 0.546454 O\n0.732610 0.344541 0.046454 O\n0.267390 0.844541 0.453546 O\n0.267390 0.655459 0.953546 O\n0.411975 0.113407 0.462996 O\n0.411975 0.386593 0.962996 O\n0.588025 0.886593 0.537004 O\n0.588025 0.613407 0.037004 O\n0.443797 0.216089 0.987884 O\n0.443797 0.283911 0.487884 O\n0.556203 0.783911 0.012116 O\n0.556203 0.716089 0.512116 O\n0.144413 0.232272 0.002963 O\n0.144413 0.267728 0.502963 O\n0.855587 0.767728 0.997037 O\n0.855587 0.732272 0.497037 O\n0.132127 0.227899 0.829530 O\n0.132127 0.272101 0.329530 O\n0.867873 0.772101 0.170470 O\n0.867873 0.727899 0.670470 O\n0.097995 0.444089 0.766679 O\n0.097995 0.055911 0.266679 O\n0.902005 0.555911 0.233321 O\n0.902005 0.944089 0.733321 O\n0.079406 0.360524 0.676532 O\n0.079406 0.139476 0.176532 O\n0.920594 0.639476 0.323468 O\n0.920594 0.860524 0.823468 O\n0.837808 0.380606 0.738366 O\n0.837808 0.119394 0.238366 O\n0.162192 0.619394 0.261634 O\n0.162192 0.880606 0.761634 O\n0.124208 0.080544 0.517962 O\n0.124208 0.419456 0.017962 O\n0.875792 0.919456 0.482038 O\n0.875792 0.580544 0.982038 O\n0.211469 0.983696 0.638404 O\n0.211469 0.516304 0.138404 O\n0.788531 0.016304 0.361596 O\n0.788531 0.483696 0.861596 O\n0.746723 0.037174 0.544370 F\n0.746723 0.462826 0.044370 F\n0.253277 0.962826 0.455630 F\n0.253277 0.537174 0.955630 F\n0.866000 0.068050 0.703758 F\n0.866000 0.431950 0.203758 F\n0.134000 0.931950 0.296242 F\n0.134000 0.568050 0.796242 F\n0.577552 0.030378 0.631519 F\n0.577552 0.469622 0.131519 F\n0.422448 0.969622 0.368481 F\n0.422448 0.530378 0.868481 F\n0.247930 0.115672 0.870496 F\n0.247930 0.384328 0.370496 F\n0.752070 0.884328 0.129504 F\n0.752070 0.615672 0.629504 F\n0.286239 0.117959 0.030789 F\n0.286239 0.382041 0.530789 F\n0.713761 0.882041 0.969211 F\n0.713761 0.617959 0.469211 F\n0.995365 0.129611 0.898763 F\n0.995365 0.370389 0.398763 F\n0.004635 0.870389 0.101237 F\n0.004635 0.629611 0.601237 F\n0.701495 0.396233 0.504937 F\n0.701495 0.103767 0.004937 F\n0.298505 0.603767 0.495063 F\n0.298505 0.896233 0.995063 F\n0.696138 0.468809 0.586740 F\n0.696138 0.031191 0.086740 F\n0.303862 0.531191 0.413260 F\n0.303862 0.968809 0.913260 F\n0.922471 0.457473 0.536741 F\n0.922471 0.042527 0.036741 F\n0.077529 0.542527 0.463259 F\n0.077529 0.957473 0.963259 F\n",
"nsites": 172,
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"elements": [
"Hg",
"H",
"C",
"S",
"O",
"F"
],
"chemical_system": "C-F-H-Hg-O-S",
"density": 3.554634735065107,
"density_atomic": 0.06815106462895767,
"volume": 2523.8050342491124,
"volume_molar": 8.836458818049287,
"formula_full": "Hg16 H36 C16 S12 O56 F36",
"formula_reduced": "Hg4H9C4S3O14F9",
"formula_anonymous": "A3B4C4D9E9F14",
"energy": -907.95206114,
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"updated_at": "2021-11-28T01:35:17.512000Z",
"spacegroup": 14
},
{
"id": "mp-698289",
"created_at": "2022-09-04T14:41:14.919101Z",
"structure_string": "B2 H22 Au2 C8 I2 N4\n1.0\n6.233185 0.000000 0.000000\n-1.952302 9.220364 0.000000\n-0.168569 -4.565426 8.814334\nB H Au C I N\n2 22 2 8 2 4\ndirect\n0.594666 0.566473 0.755760 B\n0.405334 0.433527 0.244240 B\n0.257673 0.835519 0.912766 H\n0.742327 0.164481 0.087234 H\n0.538128 0.846831 0.972388 H\n0.461872 0.153169 0.027612 H\n0.469481 0.840668 0.793118 H\n0.530519 0.159332 0.206882 H\n0.046757 0.592343 0.696690 H\n0.953243 0.407657 0.303310 H\n0.268889 0.588928 0.583445 H\n0.731111 0.411072 0.416555 H\n0.156337 0.414059 0.610810 H\n0.843663 0.585941 0.389190 H\n0.241130 0.424721 0.860664 H\n0.758870 0.575279 0.139336 H\n0.384763 0.616841 0.014985 H\n0.615237 0.383159 0.985015 H\n0.110710 0.592680 0.937468 H\n0.889290 0.407320 0.062532 H\n0.720427 0.622312 0.871665 H\n0.279573 0.377688 0.128335 H\n0.662739 0.620724 0.670370 H\n0.337261 0.379276 0.329630 H\n0.000000 0.000000 0.500000 Au\n0.500000 0.000000 0.500000 Au\n0.539133 0.240731 0.610473 C\n0.460867 0.759269 0.389527 C\n0.409567 0.797665 0.875140 C\n0.590433 0.202335 0.124860 C\n0.196580 0.547751 0.663415 C\n0.803420 0.452249 0.336585 C\n0.268469 0.557850 0.910716 C\n0.731531 0.442150 0.089284 C\n0.013027 0.046908 0.779487 I\n0.986973 0.953092 0.220513 I\n0.362637 0.615165 0.800875 N\n0.637363 0.384835 0.199125 N\n0.556565 0.381796 0.674923 N\n0.443435 0.618204 0.325077 N\n",
"nsites": 40,
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],
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"volume": 506.5794713086523,
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"formula_full": "B2 H22 Au2 C8 I2 N4",
"formula_reduced": "BH11AuC4IN2",
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"updated_at": "2021-11-28T01:35:08.401000Z",
"spacegroup": 2
},
{
"id": "mp-1235184",
"created_at": "2022-09-04T14:41:10.947009Z",
"structure_string": "Sr4 Li1 Mn2 Cu3 S4 O4\n1.0\n-4.120866 4.120244 -0.000187\n-4.120979 -4.120357 0.000070\n-2.060309 2.059852 8.846498\nSr Li Mn Cu S O\n4 1 2 3 4 4\ndirect\n0.408871 0.001982 0.186238 Sr\n0.904872 0.498038 0.186244 Sr\n0.095127 0.498045 0.813757 Sr\n0.591129 0.001985 0.813761 Sr\n0.000000 0.750013 0.499999 Li\n0.500004 0.500571 0.999993 Mn\n0.000000 0.999446 0.999998 Mn\n0.500003 0.250000 0.499998 Cu\n0.500004 0.750009 0.499996 Cu\n0.999999 0.250003 0.499996 Cu\n0.176128 0.001256 0.650794 S\n0.673127 0.498679 0.650784 S\n0.326861 0.498677 0.349240 S\n0.823869 0.001248 0.349221 S\n0.248779 0.250013 0.002423 O\n0.750079 0.750011 0.999843 O\n0.751222 0.250012 0.997570 O\n0.249924 0.750011 0.000147 O\n",
"nsites": 18,
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"elements": [
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],
"chemical_system": "Cu-Li-Mn-O-S-Sr",
"density": 4.699343132972754,
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"volume": 300.4203217205097,
"volume_molar": 10.05096369202997,
"formula_full": "Sr4 Li1 Mn2 Cu3 S4 O4",
"formula_reduced": "Sr4LiMn2Cu3(SO)4",
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"spacegroup": 21
},
{
"id": "mp-693746",
"created_at": "2022-09-04T14:41:18.597846Z",
"structure_string": "Na17 Zr7 Sc5 Si6 P12 O72\n1.0\n9.168175 0.000000 0.000000\n-4.537151 7.967955 0.000000\n-0.100068 -0.183559 22.459853\nNa Zr Sc Si P O\n17 7 5 6 12 72\ndirect\n0.325179 0.690578 0.321402 Na\n0.827408 0.219579 0.029411 Na\n0.886952 0.766107 0.126304 Na\n0.675883 0.305414 0.173569 Na\n0.660083 0.342915 0.663336 Na\n0.561640 0.471504 0.294816 Na\n0.306300 0.277192 0.080505 Na\n0.220282 0.432986 0.463386 Na\n0.004884 0.985609 0.502641 Na\n0.789740 0.579447 0.540366 Na\n0.884256 0.129722 0.626106 Na\n0.657661 0.954968 0.419298 Na\n0.541016 0.090899 0.798033 Na\n0.337954 0.647253 0.836731 Na\n0.095244 0.225254 0.882166 Na\n0.189334 0.797138 0.961137 Na\n0.996345 0.627483 0.750799 Na\n0.621788 0.812227 0.047039 Zr\n0.059776 0.528424 0.121805 Zr\n0.951353 0.481264 0.379344 Zr\n0.381515 0.184216 0.453909 Zr\n0.269070 0.129320 0.217095 Zr\n0.283907 0.146433 0.711399 Zr\n0.715326 0.850054 0.785166 Zr\n0.728241 0.870029 0.281915 Sc\n0.595517 0.793863 0.551152 Sc\n0.071523 0.538321 0.615187 Sc\n0.928822 0.464164 0.882607 Sc\n0.395955 0.200253 0.946548 Sc\n0.907030 0.103367 0.153756 Si\n0.984546 0.700838 0.250945 Si\n0.233935 0.763403 0.485998 Si\n0.335039 0.374984 0.583087 Si\n0.566202 0.429864 0.818878 Si\n0.663004 0.041220 0.915590 Si\n0.764106 0.524083 0.013806 P\n0.569019 0.137578 0.319671 P\n0.340309 0.963838 0.084596 P\n0.442384 0.572413 0.182389 P\n0.092081 0.192281 0.348651 P\n0.902450 0.804054 0.650957 P\n0.659350 0.625581 0.418002 P\n0.772488 0.237252 0.514031 P\n0.432168 0.863730 0.681026 P\n0.233870 0.474868 0.985914 P\n0.992393 0.290767 0.750592 P\n0.107121 0.903137 0.844729 P\n0.263415 0.537849 0.163686 O\n0.108689 0.446420 0.037403 O\n0.829910 0.983692 0.094234 O\n0.183815 0.789679 0.098015 O\n0.801654 0.014249 0.212656 O\n0.904775 0.277805 0.139371 O\n0.043117 0.621755 0.304696 O\n0.947989 0.586180 0.189789 O\n0.840445 0.494876 0.072177 O\n0.747770 0.284976 0.331780 O\n0.565710 0.968060 0.316200 O\n0.493918 0.940384 0.075242 O\n0.815816 0.709513 0.264649 O\n0.596183 0.211353 0.496844 O\n0.751225 0.683603 0.025983 O\n0.591584 0.367681 0.003872 O\n0.506368 0.181995 0.261312 O\n0.456524 0.129938 0.371910 O\n0.382389 0.088938 0.138079 O\n0.164202 0.647150 0.424563 O\n0.502028 0.455504 0.432579 O\n0.299039 0.036667 0.029518 O\n0.106093 0.666166 0.540625 O\n0.235883 0.941025 0.475102 O\n0.437431 0.400452 0.191150 O\n0.562605 0.664276 0.130774 O\n0.379757 0.287236 0.638155 O\n0.140916 0.889458 0.236365 O\n0.491052 0.668819 0.242232 O\n0.282236 0.250560 0.523765 O\n0.207874 0.213257 0.294939 O\n0.168171 0.167556 0.407121 O\n0.081786 0.948098 0.664633 O\n0.896080 0.631697 0.646424 O\n0.101270 0.138413 0.160081 O\n0.802766 0.586650 0.402772 O\n0.169502 0.393608 0.595959 O\n0.932169 0.880087 0.827226 O\n0.095159 0.362506 0.356377 O\n0.914134 0.043600 0.340625 O\n0.843486 0.846687 0.591852 O\n0.790016 0.795458 0.703389 O\n0.721729 0.749367 0.471976 O\n0.495305 0.311366 0.758246 O\n0.832827 0.121750 0.764018 O\n0.615682 0.704272 0.364865 O\n0.441677 0.338259 0.874449 O\n0.570299 0.608155 0.807097 O\n0.768811 0.067393 0.522014 O\n0.891968 0.331809 0.461841 O\n0.696388 0.959913 0.975414 O\n0.503062 0.553063 0.568729 O\n0.825668 0.339315 0.573406 O\n0.625670 0.918790 0.857371 O\n0.551021 0.884734 0.629374 O\n0.498504 0.833137 0.741150 O\n0.403768 0.626502 0.004843 O\n0.244291 0.312806 0.979638 O\n0.422223 0.789496 0.496272 O\n0.135076 0.251758 0.735159 O\n0.496861 0.060601 0.922421 O\n0.435263 0.034097 0.689529 O\n0.251971 0.717715 0.671181 O\n0.174987 0.517918 0.927067 O\n0.051700 0.411764 0.805431 O\n0.952189 0.372675 0.697139 O\n0.098049 0.730854 0.854330 O\n0.225719 0.988894 0.791526 O\n0.834194 0.224174 0.908105 O\n0.164637 0.008990 0.902552 O\n0.885114 0.557153 0.961635 O\n0.755088 0.455604 0.828439 O\n",
"nsites": 119,
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"elements": [
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"Zr",
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"Si",
"P",
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],
"chemical_system": "Na-O-P-Sc-Si-Zr",
"density": 2.9819036024162213,
"density_atomic": 0.07252876539030344,
"volume": 1640.72832840347,
"volume_molar": 8.303106674424539,
"formula_full": "Na17 Zr7 Sc5 Si6 P12 O72",
"formula_reduced": "Na17Zr7Sc5Si6(PO6)12",
"formula_anonymous": "A5B6C7D12E17F72",
"energy": -936.77225388,
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"updated_at": "2021-11-28T01:35:15.021000Z",
"spacegroup": 1
},
{
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{
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"volume_molar": 6.424988868369931,
"formula_full": "Nd2 Ag2 H36 C40 N12 O24",
"formula_reduced": "NdAgH18C20(NO2)6",
"formula_anonymous": "ABC6D12E18F20",
"energy": -803.1653860700001,
"energy_per_atom": -6.923839535086207,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -786.67738607,
"band_gap": 3.0325,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0006105,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:45.065000Z",
"spacegroup": 2
}
]
}