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"results": [
{
"id": "mp-1197899",
"created_at": "2022-09-04T14:41:47.017052Z",
"structure_string": "Mn4 H112 C48 Br8 N32 O8\n1.0\n22.466685 0.000000 0.000000\n0.000000 7.467859 0.000000\n0.000000 0.000000 12.120213\nMn H C Br N O\n4 112 48 8 32 8\ndirect\n0.619066 0.987421 0.642000 Mn\n0.380934 0.012579 0.142000 Mn\n0.880934 0.487421 0.142000 Mn\n0.119066 0.512579 0.642000 Mn\n0.535260 0.695241 0.665251 H\n0.464740 0.304759 0.165251 H\n0.964740 0.195241 0.165251 H\n0.035260 0.804759 0.665251 H\n0.550086 0.749117 0.791308 H\n0.449914 0.250883 0.291308 H\n0.949914 0.249117 0.291308 H\n0.050086 0.750883 0.791308 H\n0.705684 0.275205 0.611765 H\n0.294316 0.724795 0.111765 H\n0.794316 0.775205 0.111765 H\n0.205684 0.224795 0.611765 H\n0.700448 0.175315 0.492669 H\n0.299552 0.824685 0.992669 H\n0.799552 0.675315 0.992669 H\n0.200448 0.324685 0.492669 H\n0.683633 0.609176 0.571413 H\n0.316367 0.390824 0.071413 H\n0.816367 0.109176 0.071413 H\n0.183633 0.890824 0.571413 H\n0.653978 0.563398 0.705273 H\n0.346022 0.436602 0.205273 H\n0.846022 0.063398 0.205273 H\n0.153978 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0.846146 H\n0.285314 0.561319 0.346146 H\n0.785314 0.938681 0.346146 H\n0.214686 0.061319 0.846146 H\n0.792141 0.394729 0.821743 H\n0.207859 0.605271 0.321743 H\n0.707859 0.894729 0.321743 H\n0.292141 0.105271 0.821743 H\n0.502360 0.047390 0.447911 H\n0.497640 0.952610 0.947911 H\n0.997640 0.547390 0.947911 H\n0.002360 0.452610 0.447911 H\n0.555436 0.220855 0.424062 H\n0.444564 0.779145 0.924062 H\n0.944564 0.720855 0.924062 H\n0.055436 0.279145 0.424062 H\n0.486632 0.139939 0.742335 H\n0.513368 0.860061 0.242335 H\n0.013368 0.639939 0.242335 H\n0.986632 0.360061 0.742335 H\n0.463451 0.999269 0.630782 H\n0.536549 0.000731 0.130782 H\n0.036549 0.499269 0.130782 H\n0.963451 0.500731 0.630782 H\n0.586215 0.411519 0.572158 H\n0.413785 0.588481 0.072158 H\n0.913785 0.911519 0.072158 H\n0.086215 0.088481 0.572158 H\n0.558568 0.374119 0.708706 H\n0.441432 0.625881 0.208706 H\n0.941432 0.874119 0.208706 H\n0.058568 0.125881 0.708706 H\n0.400614 0.120767 0.486432 H\n0.599386 0.879233 0.986432 H\n0.099386 0.620767 0.986432 H\n0.900614 0.379233 0.486432 H\n0.378048 0.351442 0.494589 H\n0.621952 0.648558 0.994589 H\n0.121952 0.851442 0.994589 H\n0.878048 0.148558 0.494589 H\n0.408559 0.535458 0.643208 H\n0.591441 0.464542 0.143208 H\n0.091441 0.035458 0.143208 H\n0.908559 0.964542 0.643208 H\n0.455037 0.444049 0.749789 H\n0.544963 0.555951 0.249789 H\n0.044963 0.944049 0.249789 H\n0.955037 0.055951 0.749789 H\n0.447674 0.585220 0.461354 H\n0.552326 0.414780 0.961354 H\n0.052326 0.085220 0.961354 H\n0.947674 0.914780 0.461354 H\n0.524083 0.535230 0.433637 H\n0.475917 0.464770 0.933637 H\n0.975917 0.035230 0.933637 H\n0.024083 0.964770 0.433637 H\n0.693701 0.607492 0.660080 C\n0.306299 0.392508 0.160080 C\n0.806299 0.107492 0.160080 C\n0.193701 0.892508 0.660080 C\n0.763233 0.848697 0.635722 C\n0.236767 0.151303 0.135722 C\n0.736767 0.348697 0.135722 C\n0.263233 0.651303 0.635722 C\n0.721510 0.790585 0.814580 C\n0.278490 0.209415 0.314580 C\n0.778490 0.290585 0.314580 C\n0.221510 0.709415 0.814580 C\n0.796952 0.546007 0.624930 C\n0.203048 0.453993 0.124930 C\n0.703048 0.046007 0.124930 C\n0.296952 0.953993 0.624930 C\n0.824097 0.726789 0.778868 C\n0.175903 0.273211 0.278868 C\n0.675903 0.226789 0.278868 C\n0.324097 0.773211 0.778868 C\n0.754838 0.484810 0.802710 C\n0.245162 0.515190 0.302710 C\n0.745162 0.984810 0.302710 C\n0.254838 0.015190 0.802710 C\n0.515699 0.183503 0.471495 C\n0.484301 0.816497 0.971495 C\n0.984301 0.683503 0.971495 C\n0.015699 0.316497 0.471495 C\n0.476347 0.136113 0.653779 C\n0.523653 0.863887 0.153779 C\n0.023653 0.636113 0.153779 C\n0.976347 0.363887 0.653779 C\n0.547116 0.371501 0.620652 C\n0.452884 0.628499 0.120652 C\n0.952884 0.871501 0.120652 C\n0.047116 0.128499 0.620652 C\n0.414297 0.256171 0.511691 C\n0.585703 0.743829 0.011691 C\n0.085703 0.756171 0.011691 C\n0.914297 0.243829 0.511691 C\n0.445023 0.441334 0.661042 C\n0.554977 0.558666 0.161042 C\n0.054977 0.941334 0.161042 C\n0.945023 0.058666 0.661042 C\n0.484384 0.492259 0.479514 C\n0.515616 0.507741 0.979514 C\n0.015616 0.992259 0.979514 C\n0.984384 0.007741 0.479514 C\n0.611383 0.821123 0.450372 Br\n0.388617 0.178877 0.950372 Br\n0.888617 0.321123 0.950372 Br\n0.111383 0.678877 0.450372 Br\n0.624652 0.153305 0.835245 Br\n0.375348 0.846695 0.335245 Br\n0.875348 0.653305 0.335245 Br\n0.124652 0.346695 0.835245 Br\n0.707767 0.793957 0.694554 N\n0.292233 0.206043 0.194554 N\n0.792233 0.293957 0.194554 N\n0.207767 0.706043 0.694554 N\n0.742683 0.481655 0.682637 N\n0.257317 0.518345 0.182637 N\n0.757317 0.981655 0.182637 N\n0.242683 0.018345 0.682637 N\n0.813238 0.728529 0.659451 N\n0.186762 0.271471 0.159451 N\n0.686762 0.228529 0.159451 N\n0.313238 0.771471 0.659451 N\n0.770835 0.667396 0.841690 N\n0.229165 0.332604 0.341690 N\n0.729165 0.167396 0.341690 N\n0.270835 0.832604 0.841690 N\n0.531268 0.184679 0.590811 N\n0.468732 0.815321 0.090811 N\n0.968732 0.684679 0.090811 N\n0.031268 0.315321 0.590811 N\n0.466867 0.309118 0.444880 N\n0.533133 0.690882 0.944880 N\n0.033133 0.809118 0.944880 N\n0.966867 0.190882 0.444880 N\n0.426920 0.259086 0.630421 N\n0.573080 0.740914 0.130421 N\n0.073080 0.759086 0.130421 N\n0.926920 0.240914 0.630421 N\n0.498538 0.499692 0.598775 N\n0.501462 0.500308 0.098775 N\n0.001462 0.999692 0.098775 N\n0.998538 0.000308 0.598775 N\n0.557604 0.782423 0.712809 O\n0.442396 0.217577 0.212809 O\n0.942396 0.282423 0.212809 O\n0.057604 0.717577 0.712809 O\n0.682021 0.187546 0.567479 O\n0.317979 0.812454 0.067479 O\n0.817979 0.687546 0.067479 O\n0.182021 0.312454 0.567479 O\n",
"nsites": 212,
"nelements": 6,
"elements": [
"Mn",
"H",
"C",
"Br",
"N",
"O"
],
"chemical_system": "Br-C-H-Mn-N-O",
"density": 1.7349231177656323,
"density_atomic": 0.10425346616300978,
"volume": 2033.50553034389,
"volume_molar": 5.776441764136489,
"formula_full": "Mn4 H112 C48 Br8 N32 O8",
"formula_reduced": "MnH28C12Br2(N4O)2",
"formula_anonymous": "AB2C2D8E12F28",
"energy": -1230.65169035,
"energy_per_atom": -5.804960803537736,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -1218.48369035,
"band_gap": 3.8754,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 20.0731834,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:24.391000Z",
"spacegroup": 33
},
{
"id": "mp-1194839",
"created_at": "2022-09-04T14:41:17.906079Z",
"structure_string": "P24 Rh8 W16 O120\n1.0\n-0.001173 -0.000000 -9.629372\n0.000000 -13.017582 -0.000000\n-18.419193 6.508791 3.985111\nP Rh W O\n24 8 16 120\ndirect\n0.916267 0.422652 0.266323 P\n0.583733 0.156329 0.733677 P\n0.083733 0.577348 0.733677 P\n0.416267 0.843671 0.266323 P\n0.936625 0.908514 0.274176 P\n0.563375 0.634338 0.725824 P\n0.063375 0.091486 0.725824 P\n0.436625 0.365662 0.274176 P\n0.549741 0.140530 0.230116 P\n0.950259 0.910414 0.769884 P\n0.450259 0.859470 0.769884 P\n0.049741 0.089586 0.230116 P\n0.737084 0.934743 0.507953 P\n0.762916 0.426790 0.492047 P\n0.262916 0.065257 0.492047 P\n0.237084 0.573210 0.507953 P\n0.089383 0.581503 0.228747 P\n0.410617 0.352756 0.771253 P\n0.910617 0.418497 0.771253 P\n0.589383 0.647244 0.228747 P\n0.750000 0.928624 -0.000000 P\n0.250000 0.071376 -0.000000 P\n0.750000 0.431327 0.000000 P\n0.250000 0.568673 0.000000 P\n0.502666 0.257200 0.489827 Rh\n0.997334 0.767373 0.510173 Rh\n0.497334 0.742800 0.510173 Rh\n0.002666 0.232627 0.489827 Rh\n0.496801 0.245664 0.989045 Rh\n0.003199 0.256619 0.010955 Rh\n0.503199 0.754336 0.010955 Rh\n0.996801 0.743381 0.989045 Rh\n0.798529 0.195773 0.618633 W\n0.701471 0.577140 0.381367 W\n0.201471 0.804227 0.381367 W\n0.298529 0.422860 0.618633 W\n0.785276 0.187655 0.123546 W\n0.714724 0.064109 0.876454 W\n0.214724 0.812345 0.876454 W\n0.285276 0.935891 0.123546 W\n0.817331 0.685788 0.122947 W\n0.682669 0.562841 0.877053 W\n0.182669 0.314212 0.877053 W\n0.317331 0.437159 0.122947 W\n0.193437 0.323012 0.371781 W\n0.306563 0.951231 0.628219 W\n0.806563 0.676988 0.628219 W\n0.693437 0.048769 0.371781 W\n0.883452 0.900478 0.534773 O\n0.616548 0.365705 0.465227 O\n0.116548 0.099522 0.465227 O\n0.383452 0.634295 0.534773 O\n0.504263 0.255048 0.277821 O\n0.995737 0.977227 0.722179 O\n0.495737 0.744952 0.722179 O\n0.004263 0.022773 0.277821 O\n0.613809 0.356892 0.967899 O\n0.886191 0.388993 0.032101 O\n0.386191 0.643108 0.032101 O\n0.113809 0.611007 0.967899 O\n0.120135 0.654519 0.309029 O\n0.379865 0.345490 0.690971 O\n0.879865 0.345481 0.690971 O\n0.620135 0.654510 0.309029 O\n0.001727 0.473355 0.222488 O\n0.498273 0.250866 0.777512 O\n0.998273 0.526645 0.777512 O\n0.501727 0.749134 0.222488 O\n0.718839 0.043202 0.569965 O\n0.781161 0.473237 0.430035 O\n0.281161 0.956798 0.430035 O\n0.218839 0.526763 0.569965 O\n0.022329 0.380631 0.316261 O\n0.477671 0.064370 0.683739 O\n0.977671 0.619369 0.683739 O\n0.522329 0.935630 0.316261 O\n0.764690 0.471626 0.934903 O\n0.735310 0.536723 0.065097 O\n0.235310 0.528374 0.065097 O\n0.264690 0.463277 0.934903 O\n0.894751 0.835087 0.194391 O\n0.605249 0.640696 0.805609 O\n0.105249 0.164913 0.805609 O\n0.394751 0.359304 0.194391 O\n0.888536 0.879985 0.021133 O\n0.611464 0.858852 0.978867 O\n0.111464 0.120015 0.978867 O\n0.388536 0.141148 0.021133 O\n0.819176 0.330746 0.205980 O\n0.680824 0.124766 0.794020 O\n0.180824 0.669254 0.794020 O\n0.319176 0.875234 0.205980 O\n0.807089 0.931610 0.307888 O\n0.692911 0.623722 0.692112 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O\n0.660382 0.743247 0.089005 O\n0.839618 0.654243 0.910995 O\n0.339618 0.256753 0.910995 O\n0.160382 0.345757 0.089005 O\n0.653597 0.235464 0.065627 O\n0.846403 0.169838 0.934373 O\n0.346403 0.764536 0.934373 O\n0.153597 0.830162 0.065627 O\n",
"nsites": 168,
"nelements": 4,
"elements": [
"P",
"Rh",
"W",
"O"
],
"chemical_system": "O-P-Rh-W",
"density": 4.622888702867339,
"density_atomic": 0.07276104882983914,
"volume": 2308.9276845484887,
"volume_molar": 8.276599714888023,
"formula_full": "P24 Rh8 W16 O120",
"formula_reduced": "P3RhW2O15",
"formula_anonymous": "AB2C3D15",
"energy": -1373.2500472799998,
"energy_per_atom": -8.174107424285713,
"energy_above_hull": null,
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"energy_uncorrected": -1219.80204728,
"band_gap": 1.5049,
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"total_magnetization": 0.0009442,
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"updated_at": "2021-11-28T01:35:14.909000Z",
"spacegroup": 15
},
{
"id": "mp-707467",
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{
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{
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"nelements": 6,
"elements": [
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],
"chemical_system": "C-H-Mo-N-O-Si",
"density": 0.9782572794635165,
"density_atomic": 0.07483669645086466,
"volume": 3046.6336812408254,
"volume_molar": 8.047042487977729,
"formula_full": "Si16 Mo4 H144 C48 N8 O8",
"formula_reduced": "Si4MoH36C12(NO)2",
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"updated_at": "2021-11-28T01:35:14.570000Z",
"spacegroup": 62
},
{
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{
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{
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{
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{
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}