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"results": [
{
"id": "mp-1204316",
"created_at": "2022-09-04T14:43:16.290080Z",
"structure_string": "H48 Ru4 C16 S8 N4 Cl12 O12\n1.0\n9.430048 0.000000 0.000000\n0.000000 12.450745 0.000000\n-6.258865 0.000000 13.005528\nH Ru C S N Cl O\n48 4 16 8 4 12 12\ndirect\n0.101977 0.957123 0.374161 H\n0.101977 0.542877 0.874161 H\n0.898023 0.042877 0.625839 H\n0.898023 0.457123 0.125839 H\n0.269240 0.873192 0.396178 H\n0.269240 0.626808 0.896178 H\n0.730760 0.126808 0.603822 H\n0.730760 0.373192 0.103822 H\n0.276988 0.014122 0.370515 H\n0.276988 0.485878 0.870515 H\n0.723012 0.985878 0.629485 H\n0.723012 0.514122 0.129485 H\n0.239636 0.116227 0.622265 H\n0.239636 0.383773 0.122265 H\n0.760364 0.883773 0.377735 H\n0.760364 0.616227 0.877735 H\n0.080842 0.085183 0.497181 H\n0.080842 0.414817 0.997181 H\n0.919158 0.914817 0.502819 H\n0.919158 0.585183 0.002819 H\n0.249026 0.161260 0.506511 H\n0.249026 0.338740 0.006511 H\n0.750974 0.838740 0.493489 H\n0.750974 0.661260 0.993489 H\n0.966242 0.676840 0.302401 H\n0.966242 0.823160 0.802401 H\n0.033758 0.323160 0.697599 H\n0.033758 0.176840 0.197599 H\n0.895122 0.675245 0.400562 H\n0.895122 0.824755 0.900562 H\n0.104878 0.324755 0.599438 H\n0.104878 0.175245 0.099438 H\n0.878564 0.556186 0.326856 H\n0.878564 0.943814 0.826856 H\n0.121436 0.443814 0.673144 H\n0.121436 0.056186 0.173144 H\n0.333320 0.499166 0.423917 H\n0.333320 0.000834 0.923917 H\n0.666680 0.500834 0.576083 H\n0.666680 0.999166 0.076083 H\n0.204905 0.579283 0.315159 H\n0.204905 0.920717 0.815159 H\n0.795095 0.420717 0.684841 H\n0.795095 0.079283 0.184841 H\n0.139937 0.450986 0.342448 H\n0.139937 0.049014 0.842448 H\n0.860063 0.549014 0.657552 H\n0.860063 0.950986 0.157552 H\n0.339308 0.742685 0.644054 Ru\n0.339308 0.757315 0.144054 Ru\n0.660692 0.257315 0.355946 Ru\n0.660692 0.242685 0.855946 Ru\n0.230608 0.953672 0.405628 C\n0.230608 0.546328 0.905628 C\n0.769392 0.046328 0.594372 C\n0.769392 0.453672 0.094372 C\n0.207990 0.097337 0.541481 C\n0.207990 0.402663 0.041481 C\n0.792010 0.902663 0.458519 C\n0.792010 0.597337 0.958519 C\n0.949540 0.628340 0.360406 C\n0.949540 0.871660 0.860406 C\n0.050460 0.371660 0.639594 C\n0.050460 0.128340 0.139594 C\n0.211659 0.522992 0.375414 C\n0.211659 0.977008 0.875414 C\n0.788341 0.477008 0.624586 C\n0.788341 0.022992 0.124586 C\n0.136216 0.584891 0.457070 S\n0.136216 0.915109 0.957070 S\n0.863784 0.415109 0.542930 S\n0.863784 0.084891 0.042930 S\n0.314088 0.978014 0.541438 S\n0.314088 0.521986 0.041438 S\n0.685912 0.021986 0.458562 S\n0.685912 0.478014 0.958562 S\n0.434683 0.784236 0.770421 N\n0.434683 0.715764 0.270421 N\n0.565317 0.215764 0.229579 N\n0.565317 0.284236 0.729579 N\n0.564235 0.775626 0.612074 Cl\n0.564235 0.724374 0.112074 Cl\n0.435765 0.224374 0.387926 Cl\n0.435765 0.275626 0.887926 Cl\n0.422385 0.564122 0.692012 Cl\n0.422385 0.935878 0.192012 Cl\n0.577615 0.435878 0.307988 Cl\n0.577615 0.064122 0.807988 Cl\n0.096207 0.705794 0.653990 Cl\n0.096207 0.794206 0.153990 Cl\n0.903793 0.294206 0.346010 Cl\n0.903793 0.205794 0.846010 Cl\n0.231816 0.691358 0.491439 O\n0.231816 0.808642 0.991439 O\n0.768184 0.308642 0.508561 O\n0.768184 0.191358 0.008561 O\n0.232393 0.892905 0.581976 O\n0.232393 0.607095 0.081976 O\n0.767607 0.107095 0.418024 O\n0.767607 0.392905 0.918024 O\n0.501596 0.802843 0.858278 O\n0.501596 0.697157 0.358278 O\n0.498404 0.197157 0.141722 O\n0.498404 0.302843 0.641722 O\n",
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"elements": [
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],
"chemical_system": "C-Cl-H-N-O-Ru-S",
"density": 1.7125350048624783,
"density_atomic": 0.06810768346684497,
"volume": 1526.993647502745,
"volume_molar": 8.842087197007071,
"formula_full": "H48 Ru4 C16 S8 N4 Cl12 O12",
"formula_reduced": "H12RuC4S2N(ClO)3",
"formula_anonymous": "ABC2D3E3F4G12",
"energy": -548.32976603,
"energy_per_atom": -5.272401596442307,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -532.71776603,
"band_gap": 1.8301,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.1565102,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:05.902000Z",
"spacegroup": 14
},
{
"id": "mp-1195007",
"created_at": "2022-09-04T14:44:28.099220Z",
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"elements": [
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],
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"formula_full": "Cd2 Re4 H52 C12 S12 N24 O18",
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"updated_at": "2021-11-28T01:35:53.092000Z",
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},
{
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H\n0.558053 0.268795 0.764317 H\n0.058053 0.768795 0.735683 H\n0.370640 0.505647 0.474645 H\n0.870640 0.005647 0.025355 H\n0.629360 0.494353 0.525355 H\n0.129360 0.994353 0.974645 H\n0.401681 0.581777 0.405603 H\n0.901681 0.081777 0.094397 H\n0.598319 0.418223 0.594397 H\n0.098319 0.918223 0.905603 H\n0.498903 0.403848 0.426557 H\n0.998903 0.903848 0.073443 H\n0.501097 0.596152 0.573443 H\n0.001097 0.096152 0.926557 H\n0.485987 0.457941 0.353223 H\n0.985987 0.957941 0.146777 H\n0.514013 0.542059 0.646777 H\n0.014013 0.042059 0.853223 H\n0.308437 0.265651 0.407331 H\n0.808437 0.765651 0.092669 H\n0.691563 0.734349 0.592669 H\n0.191563 0.234349 0.907331 H\n0.318858 0.307967 0.329715 H\n0.818858 0.807967 0.170285 H\n0.681142 0.692033 0.670285 H\n0.181142 0.192033 0.829715 H\n0.122776 0.367095 0.342729 H\n0.622776 0.867095 0.157271 H\n0.877224 0.632905 0.657271 H\n0.377224 0.132905 0.842729 H\n0.109468 0.319630 0.420321 H\n0.609468 0.819630 0.079679 H\n0.890532 0.680370 0.579679 H\n0.390532 0.180370 0.920321 H\n0.884982 0.885880 0.328012 C\n0.384982 0.385880 0.171988 C\n0.115018 0.114120 0.671988 C\n0.615018 0.614120 0.828012 C\n0.788901 0.655913 0.300382 C\n0.288901 0.155913 0.199618 C\n0.211099 0.344087 0.699618 C\n0.711099 0.844087 0.800382 C\n0.778909 0.732970 0.431417 C\n0.278909 0.232970 0.068583 C\n0.221091 0.267030 0.568583 C\n0.721091 0.767030 0.931417 C\n0.156176 0.889082 0.512040 C\n0.656176 0.389082 0.987960 C\n0.843824 0.110918 0.487960 C\n0.343824 0.610918 0.012040 C\n0.280024 0.001075 0.395839 C\n0.780024 0.501075 0.104161 C\n0.719976 0.998925 0.604161 C\n0.219976 0.498925 0.895839 C\n0.411934 0.847603 0.458314 C\n0.911934 0.347603 0.041686 C\n0.588066 0.152397 0.541686 C\n0.088066 0.652397 0.958314 C\n0.141806 0.588920 0.241975 C\n0.641806 0.088920 0.258025 C\n0.858194 0.411080 0.758025 C\n0.358194 0.911080 0.741975 C\n0.182347 0.818435 0.220334 C\n0.682347 0.318435 0.279666 C\n0.817653 0.181565 0.779666 C\n0.317653 0.681565 0.720334 C\n0.403709 0.741443 0.282203 C\n0.903709 0.241443 0.217797 C\n0.596291 0.258557 0.717797 C\n0.096291 0.758557 0.782203 C\n0.360976 0.503845 0.423908 C\n0.860976 0.003845 0.076092 C\n0.639024 0.496155 0.576092 C\n0.139024 0.996155 0.923908 C\n0.427932 0.425525 0.394400 C\n0.927932 0.925525 0.105600 C\n0.572068 0.574475 0.605600 C\n0.072068 0.074475 0.894400 C\n0.309297 0.331730 0.377472 C\n0.809297 0.831730 0.122528 C\n0.690703 0.668270 0.622528 C\n0.190703 0.168270 0.877472 C\n0.178188 0.366985 0.386267 C\n0.678188 0.866985 0.113733 C\n0.821812 0.633015 0.613733 C\n0.321812 0.133015 0.886267 C\n0.877091 0.435542 0.452239 Cl\n0.377091 0.935542 0.047761 Cl\n0.122909 0.564458 0.547761 Cl\n0.622909 0.064458 0.952239 Cl\n0.217862 0.473321 0.407609 O\n0.717862 0.973321 0.092391 O\n0.782138 0.526679 0.592391 O\n0.282138 0.026679 0.907609 O\n",
"nsites": 220,
"nelements": 7,
"elements": [
"Zn",
"Si",
"Ge",
"H",
"C",
"Cl",
"O"
],
"chemical_system": "C-Cl-Ge-H-O-Si-Zn",
"density": 1.0815868570171931,
"density_atomic": 0.07701205642557124,
"volume": 2856.6955644486693,
"volume_molar": 7.819737635262518,
"formula_full": "Zn4 Si12 Ge4 H140 C52 Cl4 O4",
"formula_reduced": "ZnSi3GeH35C13ClO",
"formula_anonymous": "ABCDE3F13G35",
"energy": -1124.0588215,
"energy_per_atom": -5.109358279545455,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1121.3108215,
"band_gap": 3.584,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0024193,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:28.596000Z",
"spacegroup": 14
}
]
}