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{
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"results": [
{
"id": "mp-1224548",
"created_at": "2022-09-04T14:42:04.790548Z",
"structure_string": "K3 Na7 Mg2 H12 S6 N2 O36\n1.0\n8.717150 -5.530831 0.000000\n8.717150 5.530831 0.000000\n5.207965 0.000000 8.913804\nK Na Mg H S N O\n3 7 2 12 6 2 36\ndirect\n0.999107 0.500672 0.502021 K\n0.500672 0.502021 0.999107 K\n0.502021 0.999107 0.500672 K\n0.271847 0.739647 0.259032 Na\n0.739647 0.259032 0.271847 Na\n0.259032 0.271847 0.739647 Na\n0.723921 0.267597 0.739178 Na\n0.267597 0.739178 0.723921 Na\n0.739178 0.723921 0.267597 Na\n0.127962 0.127962 0.127962 Na\n0.001664 0.001664 0.001664 Mg\n0.876759 0.876759 0.876759 Mg\n0.233796 0.967254 0.376765 H\n0.967254 0.376765 0.233796 H\n0.376765 0.233796 0.967254 H\n0.776057 0.015315 0.633374 H\n0.015315 0.633374 0.776057 H\n0.633374 0.776057 0.015315 H\n0.378070 0.964232 0.240761 H\n0.964232 0.240761 0.378070 H\n0.240761 0.378070 0.964232 H\n0.633503 0.017998 0.772622 H\n0.017998 0.772622 0.633503 H\n0.772622 0.633503 0.017998 H\n0.100866 0.621991 0.095405 S\n0.621991 0.095405 0.100866 S\n0.095405 0.100866 0.621991 S\n0.892416 0.387695 0.897298 S\n0.387695 0.897298 0.892416 S\n0.897298 0.892416 0.387695 S\n0.427649 0.427649 0.427649 N\n0.572059 0.572059 0.572059 N\n0.189674 0.625543 0.173269 O\n0.625543 0.173269 0.189674 O\n0.173269 0.189674 0.625543 O\n0.798964 0.399874 0.814031 O\n0.399874 0.814031 0.798964 O\n0.814031 0.798964 0.399874 O\n0.016877 0.782020 0.021785 O\n0.782020 0.021785 0.016877 O\n0.021785 0.016877 0.782020 O\n0.969368 0.225425 0.964184 O\n0.225425 0.964184 0.969368 O\n0.964184 0.969368 0.225425 O\n0.985794 0.545717 0.203706 O\n0.545717 0.203706 0.985794 O\n0.203706 0.985794 0.545717 O\n0.010853 0.462996 0.792545 O\n0.462996 0.792545 0.010853 O\n0.792545 0.010853 0.462996 O\n0.200706 0.551764 0.973780 O\n0.551764 0.973780 0.200706 O\n0.973780 0.200706 0.551764 O\n0.796356 0.456685 0.021350 O\n0.456685 0.021350 0.796356 O\n0.021350 0.796356 0.456685 O\n0.296125 0.506269 0.481058 O\n0.506269 0.481058 0.296125 O\n0.481058 0.296125 0.506269 O\n0.703638 0.495172 0.516478 O\n0.495172 0.516478 0.703638 O\n0.516478 0.703638 0.495172 O\n0.276901 0.277566 0.951221 O\n0.277566 0.951221 0.276901 O\n0.951221 0.276901 0.277566 O\n0.738812 0.739795 0.019154 O\n0.739795 0.019154 0.738812 O\n0.019154 0.738812 0.739795 O\n",
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],
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"formula_full": "K3 Na7 Mg2 H12 S6 N2 O36",
"formula_reduced": "K3Na7Mg2H12S6(NO18)2",
"formula_anonymous": "A2B2C3D6E7F12G36",
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"spacegroup": 146
},
{
"id": "mp-1195164",
"created_at": "2022-09-04T14:42:02.097835Z",
"structure_string": "Cu4 B4 P16 H96 C32 S16 F16\n1.0\n12.857830 0.000000 0.000000\n0.000000 15.708738 0.000000\n-2.069149 0.000000 12.417669\nCu B P H C S F\n4 4 16 96 32 16 16\ndirect\n0.215152 0.118295 0.481022 Cu\n0.784848 0.618295 0.018978 Cu\n0.784848 0.881705 0.518978 Cu\n0.215152 0.381705 0.981022 Cu\n0.282259 0.872215 0.022409 B\n0.717741 0.372215 0.477591 B\n0.717741 0.127785 0.977591 B\n0.282259 0.627785 0.522409 B\n0.364330 0.083927 0.720860 P\n0.635670 0.583927 0.779140 P\n0.635670 0.916073 0.279140 P\n0.364330 0.416073 0.220860 P\n0.460120 0.155885 0.615326 P\n0.539880 0.655885 0.884674 P\n0.539880 0.844115 0.384674 P\n0.460120 0.344115 0.115326 P\n0.004881 0.185728 0.309952 P\n0.995119 0.685728 0.190048 P\n0.995119 0.814272 0.690048 P\n0.004881 0.314272 0.809952 P\n0.078771 0.069289 0.250201 P\n0.921229 0.569289 0.249799 P\n0.921229 0.930711 0.749799 P\n0.078771 0.430711 0.750201 P\n0.377863 0.182455 0.869355 H\n0.622137 0.682455 0.630645 H\n0.622137 0.817545 0.130645 H\n0.377863 0.317545 0.369355 H\n0.361615 0.073815 0.907961 H\n0.638385 0.573815 0.592039 H\n0.638385 0.926185 0.092039 H\n0.361615 0.426185 0.407961 H\n0.488169 0.109846 0.884266 H\n0.511831 0.609846 0.615734 H\n0.511831 0.890154 0.115734 H\n0.488169 0.390154 0.384266 H\n0.381749 0.951028 0.630705 H\n0.618251 0.451028 0.869295 H\n0.618251 0.048972 0.369295 H\n0.381749 0.548972 0.130705 H\n0.492402 0.968156 0.735208 H\n0.507598 0.468156 0.764792 H\n0.507598 0.031844 0.264792 H\n0.492402 0.531844 0.235208 H\n0.367715 0.937747 0.769801 H\n0.632285 0.437747 0.730199 H\n0.632285 0.062253 0.230199 H\n0.367715 0.562253 0.269801 H\n0.605600 0.056778 0.627548 H\n0.394400 0.556778 0.872452 H\n0.394400 0.943222 0.372452 H\n0.605600 0.443222 0.127548 H\n0.640647 0.163350 0.597266 H\n0.359353 0.663350 0.902734 H\n0.359353 0.836650 0.402734 H\n0.640647 0.336650 0.097266 H\n0.627252 0.135918 0.732705 H\n0.372748 0.635918 0.767295 H\n0.372748 0.864082 0.267295 H\n0.627252 0.364082 0.232705 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H\n0.162611 0.612796 0.195551 H\n0.162611 0.887204 0.695551 H\n0.837389 0.387204 0.804449 H\n0.921223 0.985613 0.197704 H\n0.078777 0.485613 0.302296 H\n0.078777 0.014387 0.802296 H\n0.921223 0.514387 0.697704 H\n0.947249 0.054383 0.090733 H\n0.052751 0.554383 0.409267 H\n0.052751 0.945617 0.909267 H\n0.947249 0.445617 0.590733 H\n0.024808 0.959825 0.123433 H\n0.975192 0.459825 0.376567 H\n0.975192 0.040175 0.876567 H\n0.024808 0.540175 0.623433 H\n0.225916 0.155127 0.224922 H\n0.774084 0.655127 0.275078 H\n0.774084 0.844873 0.775078 H\n0.225916 0.344873 0.724922 H\n0.220498 0.055709 0.152375 H\n0.779502 0.555709 0.347625 H\n0.779502 0.944291 0.847625 H\n0.220498 0.444291 0.652375 H\n0.137516 0.143171 0.099573 H\n0.862484 0.643171 0.400427 H\n0.862484 0.856829 0.900427 H\n0.137516 0.356829 0.599573 H\n0.402815 0.116358 0.859304 C\n0.597185 0.616358 0.640696 C\n0.597185 0.883642 0.140696 C\n0.402815 0.383642 0.359304 C\n0.406654 0.974399 0.713242 C\n0.593346 0.474399 0.786758 C\n0.593346 0.025601 0.286758 C\n0.406654 0.525601 0.213242 C\n0.596830 0.124063 0.647119 C\n0.403170 0.624063 0.852881 C\n0.403170 0.875937 0.352881 C\n0.596830 0.375937 0.147119 C\n0.455430 0.266161 0.656700 C\n0.544570 0.766161 0.843300 C\n0.544570 0.733839 0.343300 C\n0.455430 0.233839 0.156700 C\n0.952690 0.251907 0.196064 C\n0.047310 0.751907 0.303936 C\n0.047310 0.748093 0.803936 C\n0.952690 0.248093 0.696064 C\n0.893028 0.146826 0.365593 C\n0.106972 0.646826 0.134407 C\n0.106972 0.853174 0.634407 C\n0.893028 0.353174 0.865593 C\n0.982577 0.011866 0.156354 C\n0.017423 0.511866 0.343646 C\n0.017423 0.988134 0.843646 C\n0.982577 0.488134 0.656354 C\n0.174857 0.110487 0.173447 C\n0.825143 0.610487 0.326553 C\n0.825143 0.889513 0.826553 C\n0.174857 0.389513 0.673447 C\n0.213508 0.105332 0.664128 S\n0.786492 0.605332 0.835872 S\n0.786492 0.894668 0.335872 S\n0.213508 0.394668 0.164128 S\n0.393966 0.132795 0.464239 S\n0.606034 0.632795 0.035761 S\n0.606034 0.867205 0.535761 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"elements": [
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],
"chemical_system": "B-C-Cu-F-H-P-S",
"density": 1.3844603130150794,
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"volume": 2508.12429532525,
"volume_molar": 8.208846494578514,
"formula_full": "Cu4 B4 P16 H96 C32 S16 F16",
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"energy": -960.2813068000002,
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},
{
"id": "mp-1201024",
"created_at": "2022-09-04T14:42:59.693383Z",
"structure_string": "Sb8 H4 C4 S4 Cl24 O20 F12\n1.0\n10.021826 0.000000 0.000000\n0.000000 9.624809 0.000000\n0.000000 5.558286 17.353246\nSb H C S Cl O F\n8 4 4 4 24 20 12\ndirect\n0.719126 0.223900 0.539887 Sb\n0.780874 0.223900 0.039887 Sb\n0.280874 0.776100 0.460113 Sb\n0.219126 0.776100 0.960113 Sb\n0.952853 0.142984 0.667926 Sb\n0.547147 0.142984 0.167926 Sb\n0.047147 0.857016 0.332074 Sb\n0.452853 0.857016 0.832074 Sb\n0.991660 0.269270 0.505984 H\n0.508340 0.269270 0.005984 H\n0.008340 0.730730 0.494016 H\n0.491660 0.730730 0.994016 H\n0.713677 0.531876 0.679547 C\n0.786323 0.531876 0.179547 C\n0.286323 0.468124 0.320453 C\n0.213677 0.468124 0.820453 C\n0.836764 0.503209 0.606911 S\n0.663236 0.503209 0.106911 S\n0.163236 0.496791 0.393089 S\n0.336764 0.496791 0.893089 S\n0.936480 0.116514 0.798890 Cl\n0.563520 0.116514 0.298890 Cl\n0.063520 0.883486 0.201110 Cl\n0.436480 0.883486 0.701110 Cl\n0.736737 0.357654 0.409547 Cl\n0.763263 0.357654 0.909547 Cl\n0.263263 0.642346 0.590453 Cl\n0.236737 0.642346 0.090453 Cl\n0.177981 0.208040 0.651263 Cl\n0.322019 0.208040 0.151263 Cl\n0.822019 0.791960 0.348737 Cl\n0.677981 0.791960 0.848737 Cl\n0.695678 0.997150 0.519920 Cl\n0.804322 0.997150 0.019920 Cl\n0.304322 0.002850 0.480080 Cl\n0.195678 0.002850 0.980080 Cl\n0.494528 0.272052 0.556167 Cl\n0.005472 0.272052 0.056167 Cl\n0.505472 0.727948 0.443833 Cl\n0.994528 0.727948 0.943833 Cl\n0.983120 0.899060 0.675725 Cl\n0.516880 0.899060 0.175725 Cl\n0.016880 0.100940 0.324275 Cl\n0.483120 0.100940 0.824275 Cl\n0.757365 0.151796 0.651736 O\n0.742635 0.151796 0.151736 O\n0.242635 0.848204 0.348264 O\n0.257365 0.848204 0.848264 O\n0.929185 0.210680 0.546137 O\n0.570815 0.210680 0.046137 O\n0.070815 0.789320 0.453863 O\n0.429185 0.789320 0.953863 O\n0.754254 0.450307 0.552996 O\n0.745746 0.450307 0.052996 O\n0.245746 0.549693 0.447004 O\n0.254254 0.549693 0.947004 O\n0.931229 0.391012 0.652571 O\n0.568771 0.391012 0.152571 O\n0.068771 0.608988 0.347429 O\n0.431229 0.608988 0.847429 O\n0.896215 0.644203 0.571685 O\n0.603785 0.644203 0.071685 O\n0.103785 0.355797 0.428315 O\n0.396215 0.355797 0.928315 O\n0.653352 0.404819 0.716361 F\n0.846648 0.404819 0.216361 F\n0.346648 0.595181 0.283639 F\n0.153352 0.595181 0.783639 F\n0.621884 0.630238 0.642785 F\n0.878116 0.630238 0.142785 F\n0.378116 0.369762 0.357215 F\n0.121884 0.369762 0.857215 F\n0.779804 0.581475 0.730872 F\n0.720196 0.581475 0.230872 F\n0.220196 0.418525 0.269128 F\n0.279804 0.418525 0.769128 F\n",
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"elements": [
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],
"chemical_system": "C-Cl-F-H-O-S-Sb",
"density": 2.532932723638989,
"density_atomic": 0.0454039765597583,
"volume": 1673.8621979502796,
"volume_molar": 13.263465485394166,
"formula_full": "Sb8 H4 C4 S4 Cl24 O20 F12",
"formula_reduced": "Sb2HCSCl6O5F3",
"formula_anonymous": "ABCD2E3F5G6",
"energy": -381.83935597,
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"updated_at": "2021-11-28T01:36:03.499000Z",
"spacegroup": 14
},
{
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"formula_full": "Cd2 Re4 H52 C12 S12 N24 O18",
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},
{
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"structure_string": "Zn4 P4 H20 C4 N4 Cl4 O12\n1.0\n4.573262 0.000000 -1.458265\n-4.546423 0.000000 -6.859903\n0.000000 16.096454 0.000000\nZn P H C N Cl O\n4 4 20 4 4 4 12\ndirect\n0.579522 0.172190 0.179085 Zn\n0.920478 0.327810 0.679085 Zn\n0.420478 0.827810 0.820915 Zn\n0.079522 0.672190 0.320915 Zn\n0.959688 0.914469 0.166594 P\n0.540312 0.585531 0.666593 P\n0.040312 0.085531 0.833407 P\n0.459688 0.414469 0.333406 P\n0.527338 0.584239 0.137654 H\n0.972662 0.915761 0.637654 H\n0.472662 0.415761 0.862346 H\n0.027338 0.084239 0.362346 H\n0.336313 0.725080 0.149349 H\n0.163687 0.774920 0.649349 H\n0.663687 0.274920 0.850651 H\n0.836313 0.225080 0.350651 H\n0.341984 0.630797 0.057499 H\n0.158016 0.869203 0.557499 H\n0.658016 0.369203 0.942501 H\n0.841984 0.130797 0.442501 H\n0.850664 0.758790 0.036226 H\n0.649336 0.741210 0.536226 H\n0.149336 0.241210 0.963774 H\n0.350664 0.258790 0.463774 H\n0.654021 0.912217 0.045781 H\n0.845979 0.587783 0.545781 H\n0.345979 0.087783 0.954219 H\n0.154021 0.412217 0.454219 H\n0.728115 0.816411 0.079677 C\n0.771885 0.683589 0.579677 C\n0.271885 0.183589 0.920323 C\n0.228115 0.316411 0.420323 C\n0.468605 0.681376 0.108214 N\n0.031395 0.818624 0.608214 N\n0.531395 0.318624 0.891786 N\n0.968605 0.181376 0.391786 N\n0.797323 0.370273 0.084930 Cl\n0.702677 0.129727 0.584930 Cl\n0.202677 0.629727 0.915070 Cl\n0.297323 0.870273 0.415070 Cl\n0.233584 0.024280 0.124388 O\n0.266416 0.475720 0.624388 O\n0.766416 0.975720 0.875612 O\n0.733584 0.524280 0.375612 O\n0.519645 0.262629 0.287731 O\n0.980355 0.237371 0.787731 O\n0.480355 0.737371 0.712269 O\n0.019645 0.762629 0.212269 O\n0.794899 0.010932 0.220806 O\n0.705101 0.489068 0.720806 O\n0.205101 0.989068 0.779194 O\n0.294899 0.510932 0.279194 O\n",
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{
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"structure_string": "Mg1 Zn1 H20 Pt1 C4 N4 O12\n1.0\n-7.472070 0.000000 0.000000\n0.000000 -8.648330 -0.000000\n3.736036 4.324165 7.549814\nMg Zn H Pt C N O\n1 1 20 1 4 4 12\ndirect\n0.500000 0.500000 -0.000000 Mg\n0.000000 0.500000 -0.000000 Zn\n0.482926 0.857053 0.187458 H\n0.704533 0.330406 0.187458 H\n0.295467 0.142947 0.812542 H\n0.517074 0.669594 0.812542 H\n0.660136 0.045105 0.321502 H\n0.661366 0.276397 0.321502 H\n0.338634 0.954895 0.678498 H\n0.339864 0.723603 0.678498 H\n0.703012 0.856557 0.187764 H\n0.484753 0.331207 0.187764 H\n0.515247 0.143443 0.812236 H\n0.296988 0.668793 0.812236 H\n0.947563 0.791769 0.895471 H\n0.947908 0.103702 0.895471 H\n0.052092 0.208231 0.104529 H\n0.052437 0.896298 0.104529 H\n0.920992 0.815689 0.632056 H\n0.711064 0.816367 0.632056 H\n0.288936 0.184311 0.367944 H\n0.079008 0.183633 0.367944 H\n0.500000 0.000000 -0.000000 Pt\n0.923773 0.318044 0.637136 C\n0.713364 0.319093 0.637136 C\n0.286636 0.681956 0.362864 C\n0.076227 0.680907 0.362864 C\n0.597898 0.932729 0.197020 N\n0.599120 0.264291 0.197020 N\n0.400880 0.067271 0.802980 N\n0.402102 0.735709 0.802980 N\n0.075335 0.393337 0.789465 O\n0.714130 0.396126 0.789465 O\n0.285870 0.606663 0.210535 O\n0.924665 0.603874 0.210535 O\n0.927451 0.244016 0.489527 O\n0.562075 0.245512 0.489527 O\n0.437925 0.755984 0.510473 O\n0.072549 0.754488 0.510473 O\n0.000000 0.774870 -0.000000 O\n0.000000 0.225130 -0.000000 O\n0.856069 0.856069 0.712138 O\n0.143931 0.143931 0.287862 O\n",
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"formula_full": "Mg1 Zn1 H20 Pt1 C4 N4 O12",
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},
{
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"structure_string": "H26 Ru2 C12 S2 N8 O16 F18\n1.0\n14.076307 4.823498 0.000000\n-14.076307 4.823498 0.000000\n0.000000 1.688395 6.966253\nH Ru C S N O F\n26 2 12 2 8 16 18\ndirect\n0.025077 0.251234 0.642133 H\n0.251234 0.025077 0.142133 H\n0.382978 0.699411 0.358600 H\n0.699411 0.382978 0.858600 H\n0.323338 0.703665 0.560320 H\n0.703665 0.323338 0.060320 H\n0.261863 0.552226 0.542896 H\n0.552226 0.261863 0.042896 H\n0.277721 0.471894 0.816985 H\n0.471894 0.277721 0.316985 H\n0.377181 0.576570 0.973913 H\n0.576570 0.377181 0.473913 H\n0.421946 0.522652 0.849143 H\n0.522652 0.421946 0.349143 H\n0.803287 0.920733 0.695825 H\n0.920733 0.803287 0.195825 H\n0.672775 0.788237 0.891699 H\n0.788237 0.672775 0.391699 H\n0.734403 0.942695 0.842834 H\n0.942695 0.734403 0.342834 H\n0.656021 0.012248 0.463043 H\n0.012248 0.656021 0.963043 H\n0.674967 0.957711 0.288573 H\n0.957711 0.674967 0.788573 H\n0.791699 0.045116 0.435016 H\n0.045116 0.791699 0.935016 H\n0.534610 0.759898 0.626628 Ru\n0.759898 0.534610 0.126628 Ru\n0.449702 0.912950 0.018924 C\n0.912950 0.449702 0.518924 C\n0.977392 0.353646 0.035439 C\n0.353646 0.977392 0.535439 C\n0.101305 0.177056 0.269452 C\n0.177056 0.101305 0.769452 C\n0.467673 0.828146 0.960465 C\n0.828146 0.467673 0.460465 C\n0.940800 0.255056 0.899241 C\n0.255056 0.940800 0.399241 C\n0.124345 0.269005 0.403646 C\n0.269005 0.124345 0.903646 C\n0.589294 0.697208 0.444108 S\n0.697208 0.589294 0.944108 S\n0.354221 0.667352 0.506689 N\n0.667352 0.354221 0.006689 N\n0.384040 0.557487 0.842011 N\n0.557487 0.384040 0.342011 N\n0.705949 0.863861 0.782397 N\n0.863861 0.705949 0.282397 N\n0.681769 0.968041 0.428197 N\n0.968041 0.681769 0.928197 N\n0.556011 0.575441 0.506745 O\n0.575441 0.556011 0.006745 O\n0.674719 0.781424 0.245647 O\n0.781424 0.674719 0.745647 O\n0.493601 0.844406 0.778457 O\n0.844406 0.493601 0.278457 O\n0.452065 0.753458 0.089656 O\n0.753458 0.452065 0.589656 O\n0.812793 0.119444 0.938171 O\n0.119444 0.812793 0.438171 O\n0.053491 0.329145 0.761923 O\n0.329145 0.053491 0.261923 O\n0.244121 0.405287 0.372562 O\n0.405287 0.244121 0.872562 O\n0.003449 0.183669 0.537503 O\n0.183669 0.003449 0.037503 O\n0.481089 0.946162 0.194300 F\n0.946162 0.481089 0.694300 F\n0.539616 0.043394 0.891249 F\n0.043394 0.539616 0.391249 F\n0.303924 0.823597 0.032560 F\n0.823597 0.303924 0.532560 F\n0.099535 0.502885 0.952296 F\n0.502885 0.099535 0.452296 F\n0.859733 0.315733 0.094257 F\n0.315733 0.859733 0.594257 F\n0.007629 0.333325 0.197062 F\n0.333325 0.007629 0.697062 F\n0.038847 0.165074 0.125586 F\n0.165074 0.038847 0.625586 F\n0.233806 0.245448 0.186842 F\n0.245448 0.233806 0.686842 F\n0.007815 0.034633 0.363338 F\n0.034633 0.007815 0.863338 F\n",
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{
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{
"id": "mp-698272",
"created_at": "2022-09-04T14:47:22.602220Z",
"structure_string": "Mo12 H32 C16 S4 N8 Cl24 O28\n1.0\n15.309369 0.000000 0.000000\n0.000000 11.035370 0.000000\n0.000000 0.079416 12.610820\nMo H C S N Cl O\n12 32 16 4 8 24 28\ndirect\n0.310691 0.649129 0.572105 Mo\n0.810691 0.350871 0.927895 Mo\n0.689309 0.350871 0.427895 Mo\n0.189309 0.649129 0.072105 Mo\n0.107729 0.758311 0.571086 Mo\n0.607729 0.241689 0.928914 Mo\n0.892271 0.241689 0.428914 Mo\n0.392271 0.758311 0.071086 Mo\n0.281669 0.947849 0.551078 Mo\n0.781669 0.052151 0.948922 Mo\n0.718331 0.052151 0.448922 Mo\n0.218331 0.947849 0.051078 Mo\n0.244055 0.210692 0.753865 H\n0.744055 0.789308 0.746135 H\n0.755945 0.789308 0.246135 H\n0.255945 0.210692 0.253865 H\n0.236839 0.223872 0.892156 H\n0.736839 0.776128 0.607844 H\n0.763161 0.776128 0.107844 H\n0.263161 0.223872 0.392156 H\n0.036608 0.393853 0.878197 H\n0.536608 0.606147 0.621803 H\n0.963392 0.606147 0.121803 H\n0.463392 0.393853 0.378197 H\n0.125198 0.361664 0.961766 H\n0.625198 0.638336 0.538234 H\n0.874802 0.638336 0.038234 H\n0.374802 0.361664 0.461766 H\n0.140765 0.451655 0.392025 H\n0.640765 0.548345 0.107975 H\n0.859235 0.548345 0.607975 H\n0.359235 0.451655 0.892025 H\n0.077850 0.031168 0.351256 H\n0.577850 0.968832 0.148744 H\n0.922150 0.968832 0.648744 H\n0.422150 0.031168 0.851256 H\n0.480512 0.806694 0.366873 H\n0.980512 0.193306 0.133127 H\n0.519488 0.193306 0.633127 H\n0.019488 0.806694 0.866873 H\n0.093064 0.194129 0.660171 H\n0.593064 0.805871 0.839829 H\n0.906936 0.805871 0.339829 H\n0.406936 0.194129 0.160171 H\n0.160876 0.526135 0.445065 C\n0.660876 0.473865 0.054935 C\n0.839124 0.473865 0.554935 C\n0.339124 0.526135 0.945065 C\n0.113018 0.976673 0.411346 C\n0.613018 0.023327 0.088654 C\n0.886982 0.023327 0.588654 C\n0.386982 0.976673 0.911346 C\n0.425165 0.806323 0.422746 C\n0.925165 0.193677 0.077254 C\n0.574835 0.193677 0.577254 C\n0.074835 0.806323 0.922746 C\n0.135879 0.300458 0.808361 C\n0.635879 0.699542 0.691639 C\n0.864121 0.699542 0.191639 C\n0.364121 0.300458 0.308361 C\n0.084279 0.313156 0.683813 S\n0.584279 0.686844 0.816187 S\n0.915721 0.686844 0.316187 S\n0.415721 0.313156 0.183813 S\n0.210578 0.240922 0.819077 N\n0.710578 0.759078 0.680923 N\n0.789422 0.759078 0.180923 N\n0.289422 0.240922 0.319077 N\n0.097106 0.355990 0.888458 N\n0.597106 0.644010 0.611542 N\n0.902894 0.644010 0.111542 N\n0.402894 0.355990 0.388458 N\n0.152512 0.945107 0.678026 Cl\n0.652512 0.054893 0.821974 Cl\n0.847488 0.054893 0.321974 Cl\n0.347488 0.945107 0.178026 Cl\n0.371502 0.818027 0.683518 Cl\n0.871502 0.181973 0.816482 Cl\n0.628498 0.181973 0.316482 Cl\n0.128498 0.818027 0.183518 Cl\n0.190743 0.617999 0.703259 Cl\n0.690743 0.382001 0.796741 Cl\n0.809257 0.382001 0.296741 Cl\n0.309257 0.617999 0.203259 Cl\n0.402792 0.494991 0.645060 Cl\n0.902792 0.505009 0.854940 Cl\n0.597208 0.505009 0.354940 Cl\n0.097208 0.494991 0.145060 Cl\n0.964579 0.734730 0.650046 Cl\n0.464579 0.265270 0.849954 Cl\n0.035421 0.265270 0.349954 Cl\n0.535421 0.734730 0.150046 Cl\n0.329106 0.151585 0.604053 Cl\n0.829106 0.848415 0.895947 Cl\n0.670894 0.848415 0.395947 Cl\n0.170894 0.151585 0.104053 Cl\n0.235567 0.775078 0.516136 O\n0.735567 0.224922 0.983864 O\n0.764433 0.224922 0.483864 O\n0.264433 0.775078 0.016136 O\n0.241591 0.525449 0.473519 O\n0.741591 0.474551 0.026481 O\n0.758409 0.474551 0.526481 O\n0.258409 0.525449 0.973519 O\n0.101589 0.600231 0.470670 O\n0.601589 0.399769 0.029330 O\n0.898411 0.399769 0.529330 O\n0.398411 0.600231 0.970670 O\n0.072125 0.885325 0.448988 O\n0.572125 0.114675 0.051012 O\n0.927875 0.114675 0.551012 O\n0.427875 0.885325 0.948988 O\n0.189048 0.015279 0.435445 O\n0.689048 0.984721 0.064555 O\n0.810952 0.984721 0.564555 O\n0.310952 0.015279 0.935445 O\n0.389621 0.906766 0.444079 O\n0.889621 0.093234 0.055921 O\n0.610379 0.093234 0.555921 O\n0.110379 0.906766 0.944079 O\n0.404392 0.700329 0.459106 O\n0.904392 0.299671 0.040894 O\n0.595608 0.299671 0.540894 O\n0.095608 0.700329 0.959106 O\n",
"nsites": 124,
"nelements": 7,
"elements": [
"Mo",
"H",
"C",
"S",
"N",
"Cl",
"O"
],
"chemical_system": "C-Cl-H-Mo-N-O-S",
"density": 2.271859026623043,
"density_atomic": 0.05820149875534736,
"volume": 2130.5293274532264,
"volume_molar": 10.347054438089888,
"formula_full": "Mo12 H32 C16 S4 N8 Cl24 O28",
"formula_reduced": "Mo3H8C4SN2Cl6O7",
"formula_anonymous": "AB2C3D4E6F7G8",
"energy": -780.22228888,
"energy_per_atom": -6.2921152329032255,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -702.92628888,
"band_gap": 3.2427,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0011682,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:02.206000Z",
"spacegroup": 14
}
]
}