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{
"id": "mp-568259",
"created_at": "2022-09-04T14:41:29.873611Z",
"structure_string": "Ta4 Si8 P4 H72 C24 N8 Cl24\n1.0\n12.879334 0.000000 0.000000\n0.000000 9.580959 0.000000\n0.000000 3.977494 17.488314\nTa Si P H C N Cl\n4 8 4 72 24 8 24\ndirect\n0.426738 0.491887 0.897320 Ta\n0.573262 0.508113 0.102680 Ta\n0.926738 0.508113 0.602680 Ta\n0.073262 0.491887 0.397320 Ta\n0.088660 0.714829 0.132120 Si\n0.411340 0.714829 0.632120 Si\n0.243946 0.978629 0.129196 Si\n0.756054 0.021371 0.870804 Si\n0.743946 0.021371 0.370804 Si\n0.256054 0.978629 0.629196 Si\n0.911340 0.285171 0.867880 Si\n0.588660 0.285171 0.367880 Si\n0.807461 0.240522 0.726302 P\n0.692539 0.240522 0.226302 P\n0.192539 0.759478 0.273698 P\n0.307461 0.759478 0.773698 P\n0.832387 0.790547 0.934435 H\n0.603582 0.001838 0.785309 H\n0.810349 0.271985 0.988363 H\n0.433990 0.466384 0.712729 H\n0.889970 0.116342 0.998676 H\n0.397388 0.280841 0.377613 H\n0.361248 0.159908 0.150921 H\n0.913885 0.878398 0.858312 H\n0.287356 0.937353 0.998345 H\n0.667613 0.790547 0.434435 H\n0.110030 0.883658 0.001324 H\n0.413885 0.121602 0.641688 H\n0.086115 0.121602 0.141688 H\n0.916066 0.930348 0.947573 H\n0.586115 0.878398 0.358312 H\n0.312664 0.483343 0.663767 H\n0.053843 0.715820 0.999788 H\n0.946157 0.284180 0.000212 H\n0.436351 0.268543 0.284541 H\n0.389970 0.883658 0.501324 H\n0.066010 0.466384 0.212729 H\n0.056846 0.114875 0.861351 H\n0.209913 0.101563 0.736630 H\n0.396418 0.998162 0.214691 H\n0.128003 0.840482 0.569707 H\n0.871997 0.159518 0.430293 H\n0.687336 0.516657 0.336233 H\n0.943154 0.885125 0.138649 H\n0.070817 0.472450 0.112967 H\n0.689651 0.271985 0.488363 H\n0.371997 0.840482 0.069707 H\n0.063649 0.268543 0.784541 H\n0.933990 0.533616 0.787271 H\n0.553843 0.284180 0.500212 H\n0.416066 0.069652 0.552427 H\n0.929183 0.527550 0.887033 H\n0.787356 0.062647 0.501655 H\n0.566010 0.533616 0.287271 H\n0.897388 0.719159 0.122387 H\n0.610030 0.116342 0.498676 H\n0.861248 0.840092 0.349079 H\n0.709913 0.898437 0.763370 H\n0.602612 0.719159 0.622387 H\n0.583934 0.930348 0.447573 H\n0.812664 0.516657 0.836233 H\n0.189651 0.728015 0.011637 H\n0.712644 0.062647 0.001655 H\n0.385977 0.028408 0.037390 H\n0.563649 0.731457 0.715459 H\n0.570817 0.527550 0.387033 H\n0.083934 0.069652 0.052427 H\n0.138752 0.159908 0.650921 H\n0.614023 0.971592 0.962610 H\n0.187336 0.483343 0.163767 H\n0.446157 0.715820 0.499788 H\n0.628003 0.159518 0.930293 H\n0.443154 0.114875 0.361351 H\n0.556846 0.885125 0.638649 H\n0.290087 0.101563 0.236630 H\n0.790087 0.898437 0.263370 H\n0.212644 0.937353 0.498345 H\n0.167613 0.209453 0.065565 H\n0.103582 0.998162 0.714691 H\n0.885977 0.971592 0.462610 H\n0.936351 0.731457 0.215459 H\n0.429183 0.472450 0.612967 H\n0.638752 0.840092 0.849079 H\n0.310349 0.728015 0.511637 H\n0.102612 0.280841 0.877613 H\n0.114023 0.028408 0.537390 H\n0.896418 0.001838 0.285309 H\n0.332387 0.209453 0.565565 H\n0.105432 0.515849 0.159285 C\n0.045578 0.231454 0.845615 C\n0.328787 0.941066 0.051203 C\n0.829905 0.935428 0.309351 C\n0.394568 0.515849 0.659285 C\n0.170095 0.064572 0.690649 C\n0.670095 0.935428 0.809351 C\n0.385304 0.768752 0.526768 C\n0.865524 0.894792 0.906183 C\n0.605432 0.484151 0.340715 C\n0.634476 0.894792 0.406183 C\n0.614696 0.231248 0.473232 C\n0.885304 0.231248 0.973232 C\n0.171213 0.941066 0.551203 C\n0.894568 0.484151 0.840715 C\n0.329905 0.064572 0.190649 C\n0.365524 0.105208 0.593817 C\n0.954422 0.768546 0.154385 C\n0.545578 0.768546 0.654385 C\n0.671213 0.058934 0.948797 C\n0.454422 0.231454 0.345615 C\n0.828787 0.058934 0.448797 C\n0.134476 0.105208 0.093817 C\n0.114696 0.768752 0.026768 C\n0.682157 0.189881 0.318126 N\n0.626902 0.375021 0.185396 N\n0.373098 0.624979 0.814604 N\n0.182157 0.810119 0.181874 N\n0.873098 0.375021 0.685396 N\n0.317843 0.810119 0.681874 N\n0.126902 0.624979 0.314604 N\n0.817843 0.189881 0.818126 N\n0.894364 0.726537 0.636348 Cl\n0.514861 0.328686 0.031334 Cl\n0.014861 0.671314 0.468666 Cl\n0.153884 0.922830 0.323856 Cl\n0.985139 0.328686 0.531334 Cl\n0.774563 0.538011 0.527684 Cl\n0.846116 0.077170 0.676144 Cl\n0.097985 0.510585 0.648511 Cl\n0.725437 0.538011 0.027684 Cl\n0.343807 0.723677 0.302870 Cl\n0.156193 0.723677 0.802870 Cl\n0.394364 0.273463 0.863652 Cl\n0.653884 0.077170 0.176144 Cl\n0.225437 0.461989 0.472316 Cl\n0.843807 0.276323 0.197130 Cl\n0.485139 0.671314 0.968666 Cl\n0.274563 0.461989 0.972316 Cl\n0.597985 0.489415 0.851489 Cl\n0.346116 0.922830 0.823856 Cl\n0.402015 0.510585 0.148511 Cl\n0.656193 0.276323 0.697130 Cl\n0.105636 0.273463 0.363652 Cl\n0.605636 0.726537 0.136348 Cl\n0.902015 0.489415 0.351489 Cl\n",
"nsites": 144,
"nelements": 7,
"elements": [
"Ta",
"Si",
"P",
"H",
"C",
"N",
"Cl"
],
"chemical_system": "C-Cl-H-N-P-Si-Ta",
"density": 1.8437760701686137,
"density_atomic": 0.06672862287909448,
"volume": 2157.9944825313337,
"volume_molar": 9.024823981324342,
"formula_full": "Ta4 Si8 P4 H72 C24 N8 Cl24",
"formula_reduced": "TaSi2PH18C6(NCl3)2",
"formula_anonymous": "ABC2D2E6F6G18",
"energy": -773.19793823,
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"energy_above_hull": null,
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"energy_uncorrected": -755.57393823,
"band_gap": 2.9774000000000003,
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"total_magnetization": 0.0033958,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:25.358000Z",
"spacegroup": 14
},
{
"id": "mp-721059",
"created_at": "2022-09-04T14:42:03.280926Z",
"structure_string": "H32 Au4 C8 S8 N16 Cl4 O16\n1.0\n7.289496 0.000000 0.000000\n0.000000 8.457809 0.000000\n0.000000 0.000000 18.127932\nH Au C S N Cl O\n32 4 8 8 16 4 16\ndirect\n0.872582 0.519488 0.092509 H\n0.872582 0.480512 0.407491 H\n0.627418 0.480512 0.592509 H\n0.627418 0.519488 0.907491 H\n0.127418 0.480512 0.907491 H\n0.127418 0.519488 0.592509 H\n0.372582 0.519488 0.407491 H\n0.372582 0.480512 0.092509 H\n0.742399 0.457408 0.167928 H\n0.742399 0.542592 0.332072 H\n0.757601 0.542592 0.667928 H\n0.757601 0.457408 0.832072 H\n0.257601 0.542592 0.832072 H\n0.257601 0.457408 0.667928 H\n0.242399 0.457408 0.332072 H\n0.242399 0.542592 0.167928 H\n0.890765 0.789319 0.064455 H\n0.890765 0.210681 0.435545 H\n0.609235 0.210681 0.564455 H\n0.609235 0.789319 0.935545 H\n0.109235 0.210681 0.935545 H\n0.109235 0.789319 0.564455 H\n0.390765 0.789319 0.435545 H\n0.390765 0.210681 0.064455 H\n0.766513 0.927129 0.116152 H\n0.766513 0.072871 0.383848 H\n0.733487 0.072871 0.616152 H\n0.733487 0.927129 0.883848 H\n0.233487 0.072871 0.883848 H\n0.233487 0.927129 0.616152 H\n0.266513 0.927129 0.383848 H\n0.266513 0.072871 0.116152 H\n0.601706 0.000000 0.250000 Au\n0.898294 0.000000 0.750000 Au\n0.398294 0.000000 0.750000 Au\n0.101706 0.000000 0.250000 Au\n0.740211 0.697247 0.149877 C\n0.740211 0.302753 0.350123 C\n0.759789 0.302753 0.649877 C\n0.759789 0.697247 0.850123 C\n0.259789 0.302753 0.850123 C\n0.259789 0.697247 0.649877 C\n0.240211 0.697247 0.350123 C\n0.240211 0.302753 0.149877 C\n0.593618 0.731920 0.223424 S\n0.593618 0.268080 0.276576 S\n0.906382 0.268080 0.723424 S\n0.906382 0.731920 0.776576 S\n0.406382 0.268080 0.776576 S\n0.406382 0.731920 0.723424 S\n0.093618 0.731920 0.276576 S\n0.093618 0.268080 0.223424 S\n0.788177 0.547504 0.135523 N\n0.788177 0.452496 0.364477 N\n0.711823 0.452496 0.635523 N\n0.711823 0.547504 0.864477 N\n0.211823 0.452496 0.864477 N\n0.211823 0.547504 0.635523 N\n0.288177 0.547504 0.364477 N\n0.288177 0.452496 0.135523 N\n0.803338 0.812612 0.107094 N\n0.803338 0.187388 0.392906 N\n0.696662 0.187388 0.607094 N\n0.696662 0.812612 0.892906 N\n0.196662 0.187388 0.892906 N\n0.196662 0.812612 0.607094 N\n0.303338 0.812612 0.392906 N\n0.303338 0.187388 0.107094 N\n0.750000 0.762765 0.500000 Cl\n0.750000 0.237235 0.000000 Cl\n0.250000 0.237235 0.500000 Cl\n0.250000 0.762765 0.000000 Cl\n0.585800 0.662583 0.506745 O\n0.585800 0.337417 0.993255 O\n0.914200 0.337417 0.006745 O\n0.914200 0.662583 0.493255 O\n0.414200 0.337417 0.493255 O\n0.414200 0.662583 0.006745 O\n0.085800 0.662583 0.993255 O\n0.085800 0.337417 0.506745 O\n0.729282 0.860136 0.434403 O\n0.729282 0.139864 0.065597 O\n0.770718 0.139864 0.934403 O\n0.770718 0.860136 0.565597 O\n0.270718 0.139864 0.565597 O\n0.270718 0.860136 0.934403 O\n0.229282 0.860136 0.065597 O\n0.229282 0.139864 0.434403 O\n",
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"nelements": 7,
"elements": [
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],
"chemical_system": "Au-C-Cl-H-N-O-S",
"density": 2.666378056598836,
"density_atomic": 0.07873703079552158,
"volume": 1117.6443804254463,
"volume_molar": 7.6484224756193475,
"formula_full": "H32 Au4 C8 S8 N16 Cl4 O16",
"formula_reduced": "H8AuC2S2N4ClO4",
"formula_anonymous": "ABC2D2E4F4G8",
"energy": -490.90293331,
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"updated_at": "2021-11-28T01:35:39.510000Z",
"spacegroup": 54
},
{
"id": "mp-1202667",
"created_at": "2022-09-04T14:40:58.846634Z",
"structure_string": "Ni4 P8 H104 C32 S16 N8 O8\n1.0\n10.278453 0.000000 -1.801770\n0.000000 13.815360 0.000000\n-0.183528 0.000000 15.015934\nNi P H C S N O\n4 8 104 32 16 8 8\ndirect\n0.006747 0.290434 0.279462 Ni\n0.506747 0.209566 0.779462 Ni\n0.993253 0.709566 0.720538 Ni\n0.493253 0.790434 0.220538 Ni\n0.958553 0.087507 0.204134 P\n0.458553 0.412493 0.704134 P\n0.041447 0.912493 0.795866 P\n0.541447 0.587507 0.295866 P\n0.043178 0.502134 0.325224 P\n0.543178 0.997866 0.825224 P\n0.956822 0.497866 0.674776 P\n0.456822 0.002134 0.174776 P\n0.124654 0.045282 0.961629 H\n0.624654 0.454718 0.461629 H\n0.875346 0.954718 0.038371 H\n0.375346 0.545282 0.538371 H\n0.112915 0.103030 0.059659 H\n0.612915 0.396970 0.559659 H\n0.887085 0.896970 0.940341 H\n0.387085 0.603030 0.440341 H\n0.260023 0.089700 0.031589 H\n0.760023 0.410300 0.531589 H\n0.739977 0.910300 0.968411 H\n0.239977 0.589700 0.468411 H\n0.767509 0.621323 0.425749 H\n0.267509 0.878677 0.925749 H\n0.232491 0.378677 0.574251 H\n0.732491 0.121323 0.074251 H\n0.934273 0.613623 0.445196 H\n0.434273 0.886377 0.945196 H\n0.065727 0.386377 0.554804 H\n0.565727 0.113623 0.054804 H\n0.849100 0.623516 0.532466 H\n0.349100 0.876484 0.032466 H\n0.150900 0.376484 0.467534 H\n0.650900 0.123516 0.967534 H\n0.051195 0.932810 0.246389 H\n0.551195 0.567190 0.746389 H\n0.948805 0.067190 0.753611 H\n0.448805 0.432810 0.253611 H\n0.885003 0.943126 0.260059 H\n0.385003 0.556874 0.760059 H\n0.114997 0.056874 0.739941 H\n0.614997 0.443126 0.239941 H\n0.127699 0.020110 0.390918 H\n0.627699 0.479890 0.890918 H\n0.872301 0.979890 0.609082 H\n0.372301 0.520110 0.109082 H\n0.018876 0.928336 0.413472 H\n0.518876 0.571664 0.913472 H\n0.981124 0.071664 0.586528 H\n0.481124 0.428336 0.086528 H\n0.965032 0.050304 0.400622 H\n0.465032 0.449696 0.900622 H\n0.034968 0.949696 0.599378 H\n0.534968 0.550304 0.099378 H\n0.037569 0.212477 0.941288 H\n0.537569 0.287523 0.441288 H\n0.962431 0.787523 0.058712 H\n0.462431 0.712477 0.558712 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{
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{
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{
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},
{
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},
{
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0.011863 H\n0.407529 0.697049 0.988137 H\n0.740213 0.224801 0.017997 H\n0.259787 0.775199 0.982003 H\n0.696772 0.304716 0.928728 H\n0.303228 0.695284 0.071272 H\n0.498815 0.207190 0.019201 H\n0.501185 0.792810 0.980799 H\n0.538350 0.144555 0.941529 H\n0.461651 0.855445 0.058471 H\n0.573799 0.057048 0.032310 H\n0.426201 0.942952 0.967690 H\n0.889397 0.044157 0.750867 H\n0.110603 0.955843 0.249133 H\n0.175759 0.926439 0.591937 H\n0.824241 0.073561 0.408063 H\n0.113214 0.077024 0.584205 H\n0.886786 0.922976 0.415795 H\n0.191750 0.982522 0.658435 H\n0.808250 0.017478 0.341565 H\n0.069018 0.844302 0.630595 H\n0.930982 0.155698 0.369405 H\n0.003001 0.832085 0.725979 H\n0.996999 0.167915 0.274021 H\n0.920906 0.926233 0.652829 H\n0.079094 0.073767 0.347171 H\n0.702540 0.445663 0.751357 H\n0.297460 0.554337 0.248643 H\n0.738117 0.602290 0.888900 H\n0.261883 0.397710 0.111100 H\n0.823859 0.452637 0.902704 H\n0.176141 0.547363 0.097296 H\n0.861391 0.549193 0.820833 H\n0.138609 0.450807 0.179167 H\n0.586071 0.659727 0.861220 H\n0.413929 0.340273 0.138780 H\n0.576848 0.657693 0.771300 H\n0.423152 0.342307 0.228700 H\n0.543159 0.559079 0.853509 H\n0.456841 0.440921 0.146491 H\n0.259854 0.189814 0.583423 H\n0.740146 0.810186 0.416577 H\n0.331733 0.270048 0.350121 H\n0.668267 0.729952 0.649879 H\n0.201695 0.254515 0.388285 H\n0.798305 0.745485 0.611715 H\n0.211579 0.381347 0.388954 H\n0.788421 0.618653 0.611046 H\n0.461296 0.169471 0.409296 H\n0.538704 0.830529 0.590704 H\n0.451321 0.196111 0.496967 H\n0.548679 0.803889 0.503033 H\n0.434996 0.074265 0.494022 H\n0.565004 0.925735 0.505978 H\n0.683943 0.505553 0.589507 H\n0.316057 0.494447 0.410493 H\n0.834670 0.241838 0.479958 H\n0.165330 0.758162 0.520042 H\n0.914034 0.325804 0.460707 H\n0.085966 0.674196 0.539293 H\n0.908957 0.225143 0.549215 H\n0.091043 0.774857 0.450785 H\n0.657278 0.326484 0.501253 H\n0.342722 0.673516 0.498747 H\n0.596824 0.373211 0.586961 H\n0.403176 0.626789 0.413039 H\n0.600516 0.474278 0.497936 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}
]
}