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{
"id": "mp-1196618",
"created_at": "2022-09-04T14:42:46.035548Z",
"structure_string": "Co4 B40 H84 C48 Cl8\n1.0\n12.438849 0.000000 0.000000\n0.000000 9.325912 0.000000\n-6.206510 0.000000 19.623717\nCo B H C Cl\n4 40 84 48 8\ndirect\n0.813600 0.270238 0.327207 Co\n0.813600 0.229762 0.827207 Co\n0.186400 0.729762 0.672793 Co\n0.186400 0.770238 0.172793 Co\n0.856387 0.485744 0.372040 B\n0.856387 0.014256 0.872040 B\n0.143613 0.514256 0.627960 B\n0.143613 0.985744 0.127960 B\n0.849793 0.394751 0.244195 B\n0.849793 0.105249 0.744195 B\n0.150207 0.605249 0.755805 B\n0.150207 0.894751 0.255805 B\n0.828201 0.585477 0.282835 B\n0.828201 0.914523 0.782835 B\n0.171799 0.414523 0.717165 B\n0.171799 0.085477 0.217165 B\n0.714467 0.421600 0.362962 B\n0.714467 0.078400 0.862962 B\n0.285533 0.578400 0.637038 B\n0.285533 0.921600 0.137038 B\n0.707142 0.323507 0.226506 B\n0.707142 0.176493 0.726506 B\n0.292858 0.676493 0.773494 B\n0.292858 0.823507 0.273494 B\n0.729491 0.500699 0.202883 B\n0.729491 0.999301 0.702883 B\n0.270509 0.499301 0.797117 B\n0.270509 0.000699 0.297117 B\n0.736733 0.600084 0.342068 B\n0.736733 0.899916 0.842068 B\n0.263267 0.399916 0.657932 B\n0.263267 0.100084 0.157932 B\n0.679257 0.618303 0.253595 B\n0.679257 0.881697 0.753595 B\n0.320743 0.381697 0.746405 B\n0.320743 0.118303 0.246405 B\n0.609177 0.515854 0.302017 B\n0.609177 0.984146 0.802017 B\n0.390823 0.484146 0.697983 B\n0.390823 0.015854 0.197983 B\n0.604973 0.457704 0.220258 B\n0.604973 0.042296 0.720258 B\n0.395027 0.542296 0.779742 B\n0.395027 0.957704 0.279742 B\n0.003692 0.441582 0.332968 H\n0.003692 0.058418 0.832968 H\n0.996308 0.558418 0.667032 H\n0.996308 0.941582 0.167032 H\n0.914984 0.513175 0.428343 H\n0.914984 0.986825 0.928343 H\n0.085016 0.486825 0.571657 H\n0.085016 0.013175 0.071657 H\n0.903116 0.358367 0.207183 H\n0.903116 0.141633 0.707183 H\n0.096884 0.641633 0.792817 H\n0.096884 0.858367 0.292817 H\n0.886885 0.683697 0.277194 H\n0.886885 0.816303 0.777194 H\n0.113115 0.316303 0.722806 H\n0.113115 0.183697 0.222806 H\n0.697337 0.385576 0.414671 H\n0.697337 0.114424 0.914671 H\n0.302663 0.614424 0.585329 H\n0.302663 0.885576 0.085329 H\n0.683258 0.226008 0.186906 H\n0.683258 0.273992 0.686906 H\n0.316742 0.773992 0.813094 H\n0.316742 0.726008 0.313094 H\n0.728467 0.532352 0.146262 H\n0.728467 0.967648 0.646262 H\n0.271533 0.467648 0.853738 H\n0.271533 0.032352 0.353738 H\n0.740877 0.697283 0.380685 H\n0.740877 0.802717 0.880685 H\n0.259123 0.302717 0.619315 H\n0.259123 0.197283 0.119315 H\n0.582733 0.262653 0.289884 H\n0.582733 0.237347 0.789884 H\n0.417267 0.737347 0.710116 H\n0.417267 0.762653 0.210116 H\n0.647180 0.734186 0.230719 H\n0.647180 0.765814 0.730719 H\n0.352820 0.265814 0.769281 H\n0.352820 0.234186 0.269281 H\n0.522623 0.540918 0.313570 H\n0.522623 0.959082 0.813570 H\n0.477377 0.459082 0.686430 H\n0.477377 0.040918 0.186430 H\n0.515802 0.445474 0.177701 H\n0.515802 0.054526 0.677701 H\n0.484198 0.554526 0.822299 H\n0.484198 0.945474 0.322299 H\n0.036748 0.173394 0.351509 H\n0.036748 0.326606 0.851509 H\n0.963252 0.826606 0.648491 H\n0.963252 0.673394 0.148491 H\n0.869876 0.046296 0.252598 H\n0.869876 0.453704 0.752598 H\n0.130124 0.953704 0.747402 H\n0.130124 0.546296 0.247402 H\n0.691073 0.010298 0.300291 H\n0.691073 0.489702 0.800291 H\n0.308927 0.989702 0.699709 H\n0.308927 0.510298 0.199709 H\n0.666374 0.042596 0.438240 H\n0.666374 0.457404 0.938240 H\n0.333626 0.957404 0.561760 H\n0.333626 0.542596 0.061760 H\n0.767835 0.128424 0.555014 H\n0.767835 0.371576 0.055014 H\n0.232165 0.871576 0.444986 H\n0.232165 0.628424 0.944986 H\n0.961344 0.226036 0.583123 H\n0.961344 0.273964 0.083123 H\n0.038656 0.773964 0.416877 H\n0.038656 0.726036 0.916877 H\n0.062443 0.240001 0.496005 H\n0.062443 0.259999 0.996005 H\n0.937557 0.759999 0.503995 H\n0.937557 0.740001 0.003995 H\n0.405860 0.249005 0.398871 H\n0.405860 0.250995 0.898871 H\n0.594140 0.750995 0.601129 H\n0.594140 0.749005 0.101129 H\n0.464760 0.423793 0.428655 H\n0.464760 0.076207 0.928655 H\n0.535240 0.576207 0.571345 H\n0.535240 0.923793 0.071345 H\n0.911858 0.439078 0.317991 C\n0.911858 0.060922 0.817991 C\n0.088142 0.560922 0.682009 C\n0.088142 0.939078 0.182009 C\n0.645147 0.343656 0.288325 C\n0.645147 0.156344 0.788325 C\n0.354853 0.656344 0.711675 C\n0.354853 0.843656 0.211675 C\n0.918902 0.154960 0.415672 C\n0.918902 0.345040 0.915672 C\n0.081098 0.845040 0.584328 C\n0.081098 0.654960 0.084328 C\n0.954462 0.142711 0.355179 C\n0.954462 0.357289 0.855179 C\n0.045538 0.857289 0.644821 C\n0.045538 0.642711 0.144821 C\n0.866658 0.074171 0.303135 C\n0.866658 0.425829 0.803135 C\n0.133342 0.925829 0.696865 C\n0.133342 0.574171 0.196865 C\n0.772218 0.056225 0.328094 C\n0.772218 0.443775 0.828094 C\n0.227782 0.943775 0.671906 C\n0.227782 0.556225 0.171906 C\n0.805118 0.099485 0.398848 C\n0.805118 0.400515 0.898848 C\n0.194882 0.900515 0.601152 C\n0.194882 0.599485 0.101152 C\n0.749977 0.090550 0.449755 C\n0.749977 0.409450 0.949755 C\n0.250023 0.909450 0.550245 C\n0.250023 0.590550 0.050245 C\n0.807349 0.137123 0.514491 C\n0.807349 0.362877 0.014491 C\n0.192651 0.862877 0.485509 C\n0.192651 0.637123 0.985509 C\n0.918962 0.193179 0.530854 C\n0.918962 0.306821 0.030854 C\n0.081038 0.806821 0.469146 C\n0.081038 0.693179 0.969146 C\n0.975446 0.202766 0.482653 C\n0.975446 0.297234 0.982653 C\n0.024554 0.797234 0.517347 C\n0.024554 0.702766 0.017347 C\n0.412431 0.334753 0.436087 C\n0.412431 0.165247 0.936087 C\n0.587569 0.665247 0.563913 C\n0.587569 0.834753 0.063913 C\n0.474975 0.262901 0.518780 Cl\n0.474975 0.237099 0.018780 Cl\n0.525025 0.737099 0.481220 Cl\n0.525025 0.762901 0.981220 Cl\n0.274392 0.402838 0.425199 Cl\n0.274392 0.097162 0.925199 Cl\n0.725608 0.597162 0.574801 Cl\n0.725608 0.902838 0.074801 Cl\n",
"nsites": 184,
"nelements": 5,
"elements": [
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"B",
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"C",
"Cl"
],
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"density": 1.1765884550021237,
"density_atomic": 0.08082859727536348,
"volume": 2276.422036289415,
"volume_molar": 7.450507571576459,
"formula_full": "Co4 B40 H84 C48 Cl8",
"formula_reduced": "CoB10H21(C6Cl)2",
"formula_anonymous": "AB2C10D12E21",
"energy": -1057.20970836,
"energy_per_atom": -5.74570493673913,
"energy_above_hull": null,
"is_stable": null,
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"updated_at": "2021-11-28T01:35:52.575000Z",
"spacegroup": 14
},
{
"id": "mp-12368",
"created_at": "2022-09-04T14:42:51.969152Z",
"structure_string": "Sb1 S2 N1 F6\n1.0\n3.466742 4.905227 0.000000\n-3.466742 4.905227 0.000000\n0.000000 0.161235 5.509987\nSb S N F\n1 2 1 6\ndirect\n0.000000 0.000000 0.000000 Sb\n0.640172 0.640172 0.386593 S\n0.359828 0.359828 0.613407 S\n0.500000 0.500000 0.500000 N\n0.113248 0.113248 0.278077 F\n0.886752 0.886752 0.721923 F\n0.918040 0.309434 0.851099 F\n0.690566 0.081960 0.148901 F\n0.081960 0.690566 0.148901 F\n0.309434 0.918040 0.851099 F\n",
"nsites": 10,
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"elements": [
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],
"chemical_system": "F-N-S-Sb",
"density": 2.7813868026944344,
"density_atomic": 0.053362823177678965,
"volume": 187.3963820599147,
"volume_molar": 11.285273906795453,
"formula_full": "Sb1 S2 N1 F6",
"formula_reduced": "SbS2NF6",
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"energy": -50.5028891,
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"updated_at": "2021-11-28T01:35:52.694000Z",
"spacegroup": 12
},
{
"id": "mp-1214443",
"created_at": "2022-09-04T14:42:56.644062Z",
"structure_string": "Ba2 Tm4 Mo8 O32\n1.0\n6.316032 2.618636 0.000000\n-6.316032 2.618636 0.000000\n0.000000 0.802326 19.739794\nBa Tm Mo O\n2 4 8 32\ndirect\n0.530039 0.469961 0.750000 Ba\n0.469961 0.530039 0.250000 Ba\n0.644591 0.348017 0.969334 Tm\n0.355409 0.651983 0.030666 Tm\n0.651983 0.355409 0.530666 Tm\n0.348017 0.644591 0.469334 Tm\n0.925290 0.044971 0.589794 Mo\n0.074710 0.955029 0.410206 Mo\n0.955029 0.074710 0.910206 Mo\n0.044971 0.925290 0.089794 Mo\n0.242644 0.760311 0.644831 Mo\n0.757356 0.239689 0.355169 Mo\n0.239689 0.757356 0.855169 Mo\n0.760311 0.242644 0.144831 Mo\n0.662904 0.004930 0.542080 O\n0.337096 0.995070 0.457920 O\n0.995070 0.337096 0.957920 O\n0.004930 0.662904 0.042080 O\n0.440190 0.917893 0.934623 O\n0.559810 0.082107 0.065377 O\n0.082107 0.559810 0.565377 O\n0.917893 0.440190 0.434623 O\n0.798187 0.961689 0.832054 O\n0.201813 0.038311 0.167946 O\n0.038311 0.201813 0.667946 O\n0.961689 0.798187 0.332054 O\n0.719106 0.819352 0.100511 O\n0.280894 0.180648 0.899489 O\n0.180648 0.280894 0.399489 O\n0.819352 0.719106 0.600511 O\n0.419225 0.118459 0.629291 O\n0.580775 0.881541 0.370709 O\n0.881541 0.580775 0.870709 O\n0.118459 0.419225 0.129291 O\n0.719770 0.756384 0.965601 O\n0.280230 0.243616 0.034399 O\n0.243616 0.280230 0.534399 O\n0.756384 0.719770 0.465601 O\n0.494381 0.767888 0.671086 O\n0.505619 0.232112 0.328914 O\n0.232112 0.505619 0.828914 O\n0.767888 0.494381 0.171086 O\n0.398633 0.011130 0.790276 O\n0.601367 0.988870 0.209724 O\n0.988870 0.601367 0.709724 O\n0.011130 0.398633 0.290276 O\n",
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"elements": [
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"O"
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"formula_full": "Ba2 Tm4 Mo8 O32",
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"energy": -388.1758750400001,
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{
"id": "mp-560533",
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"structure_string": "Cu2 H16 C8 N4 O12\n1.0\n7.997856 0.000000 0.000000\n0.000000 8.083591 0.000000\n0.000000 3.677789 7.303087\nCu H C N O\n2 16 8 4 12\ndirect\n0.500000 0.500000 0.500000 Cu\n0.000000 0.000000 0.500000 Cu\n0.456512 0.635167 0.842881 H\n0.870839 0.637848 0.240143 H\n0.282802 0.832877 0.409788 H\n0.629161 0.137848 0.240143 H\n0.217198 0.332877 0.409788 H\n0.956512 0.864833 0.157119 H\n0.362388 0.844628 0.050905 H\n0.370839 0.862152 0.759857 H\n0.717198 0.167123 0.590212 H\n0.637612 0.155372 0.949095 H\n0.043488 0.135167 0.842881 H\n0.543488 0.364833 0.157119 H\n0.137612 0.344628 0.050905 H\n0.129161 0.362152 0.759857 H\n0.862388 0.655372 0.949095 H\n0.782802 0.667123 0.590212 H\n0.290691 0.214332 0.507918 C\n0.709309 0.785668 0.492082 C\n0.405980 0.721089 0.037649 C\n0.905980 0.778911 0.962351 C\n0.094020 0.221089 0.037649 C\n0.790691 0.285668 0.492082 C\n0.209309 0.714332 0.507918 C\n0.594020 0.278911 0.962351 C\n0.584789 0.256458 0.133728 N\n0.915211 0.756458 0.133728 N\n0.415211 0.743542 0.866272 N\n0.084789 0.243542 0.866272 N\n0.556504 0.425407 0.823528 O\n0.929148 0.256109 0.433616 O\n0.570852 0.756109 0.433616 O\n0.233214 0.051365 0.560758 O\n0.266786 0.551365 0.560758 O\n0.429148 0.243891 0.566384 O\n0.056504 0.074593 0.176472 O\n0.443496 0.574593 0.176472 O\n0.070852 0.743891 0.566384 O\n0.766786 0.948635 0.439242 O\n0.943496 0.925407 0.823528 O\n0.733214 0.448635 0.439242 O\n",
"nsites": 42,
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"volume": 472.15477536240337,
"volume_molar": 6.769958375568032,
"formula_full": "Cu2 H16 C8 N4 O12",
"formula_reduced": "CuH8C4(NO3)2",
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"energy": -265.98131144,
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"updated_at": "2021-11-28T01:36:07.431000Z",
"spacegroup": 14
},
{
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},
{
"id": "mp-709885",
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},
{
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}
]
}