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{
"id": "mp-1199188",
"created_at": "2022-09-04T14:44:04.044407Z",
"structure_string": "Ti8 Si28 H168 C56 Cl24 O8\n1.0\n12.465276 0.000000 -3.559562\n0.000000 17.613396 0.000000\n0.028402 0.000000 18.719800\nTi Si H C Cl O\n8 28 168 56 24 8\ndirect\n0.416222 0.898735 0.948486 Ti\n0.916222 0.601265 0.448486 Ti\n0.583778 0.101265 0.051514 Ti\n0.083778 0.398735 0.551514 Ti\n0.418582 0.988458 0.158488 Ti\n0.918582 0.511542 0.658488 Ti\n0.581418 0.011542 0.841512 Ti\n0.081418 0.488458 0.341512 Ti\n0.556970 0.256461 0.157936 Si\n0.056970 0.243539 0.657936 Si\n0.443030 0.743539 0.842064 Si\n0.943030 0.756461 0.342064 Si\n0.301098 0.149458 0.203750 Si\n0.801098 0.350542 0.703750 Si\n0.698902 0.850542 0.796250 Si\n0.198902 0.649458 0.296250 Si\n0.369377 0.258906 0.153589 Si\n0.869377 0.241094 0.653589 Si\n0.630623 0.741094 0.846411 Si\n0.130623 0.758906 0.346411 Si\n0.116630 0.125248 0.134912 Si\n0.616630 0.374752 0.634912 Si\n0.883370 0.874752 0.865088 Si\n0.383370 0.625248 0.365088 Si\n0.311410 0.156071 0.334435 Si\n0.811410 0.343929 0.834435 Si\n0.688590 0.843929 0.665565 Si\n0.188590 0.656071 0.165565 Si\n0.612251 0.363542 0.096426 Si\n0.112251 0.136458 0.596426 Si\n0.387749 0.636458 0.903574 Si\n0.887749 0.863542 0.403574 Si\n0.683922 0.232127 0.275889 Si\n0.183922 0.267873 0.775889 Si\n0.316078 0.767873 0.724111 Si\n0.816078 0.732127 0.224111 Si\n0.357764 0.397932 0.174624 H\n0.857764 0.102068 0.674624 H\n0.642236 0.602068 0.825376 H\n0.142236 0.897932 0.325376 H\n0.387652 0.348867 0.261196 H\n0.887652 0.151133 0.761196 H\n0.612348 0.651133 0.738804 H\n0.112348 0.848867 0.238804 H\n0.254787 0.348574 0.201421 H\n0.754787 0.151426 0.701421 H\n0.745213 0.651426 0.798579 H\n0.245213 0.848574 0.298579 H\n0.206673 0.267570 0.044927 H\n0.706673 0.232430 0.544927 H\n0.793327 0.732430 0.955073 H\n0.293327 0.767570 0.455073 H\n0.313733 0.223234 0.018014 H\n0.813733 0.276766 0.518014 H\n0.686267 0.776766 0.981986 H\n0.186267 0.723234 0.481986 H\n0.312835 0.323711 0.030385 H\n0.812835 0.176289 0.530385 H\n0.687165 0.676289 0.969615 H\n0.187165 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H\n0.598768 0.718691 0.626805 H\n0.098768 0.781309 0.126805 H\n0.498006 0.206370 0.392886 H\n0.998006 0.293630 0.892886 H\n0.501994 0.793630 0.607114 H\n0.001994 0.706370 0.107114 H\n0.439227 0.405937 0.008395 H\n0.939227 0.094063 0.508395 H\n0.560773 0.594063 0.991605 H\n0.060773 0.905937 0.491605 H\n0.496827 0.328966 0.970143 H\n0.996827 0.171034 0.470143 H\n0.503173 0.671034 0.029857 H\n0.003173 0.828966 0.529857 H\n0.550318 0.422250 0.971878 H\n0.050318 0.077750 0.471878 H\n0.449682 0.577750 0.028122 H\n0.949682 0.922250 0.528122 H\n0.641787 0.500608 0.123907 H\n0.141787 0.999392 0.623907 H\n0.358213 0.499392 0.876093 H\n0.858213 0.000608 0.376093 H\n0.687490 0.446742 0.206840 H\n0.187490 0.053258 0.706840 H\n0.312510 0.553258 0.793160 H\n0.812510 0.946742 0.293160 H\n0.547725 0.464076 0.168840 H\n0.047725 0.035924 0.668840 H\n0.452275 0.535924 0.831160 H\n0.952275 0.964076 0.331160 H\n0.771999 0.390821 0.052720 H\n0.271999 0.109179 0.552720 H\n0.228001 0.609179 0.947280 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0.925871 0.808962 O\n0.120446 0.574129 0.308962 O\n",
"nsites": 292,
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"elements": [
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"Si",
"H",
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],
"chemical_system": "C-Cl-H-O-Si-Ti",
"density": 1.2075493610957486,
"density_atomic": 0.07101474463716619,
"volume": 4111.822150342272,
"volume_molar": 8.480127318303783,
"formula_full": "Ti8 Si28 H168 C56 Cl24 O8",
"formula_reduced": "Ti2Si7H42C14(Cl3O)2",
"formula_anonymous": "A2B2C6D7E14F42",
"energy": -1534.08816598,
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"band_gap": 1.4835,
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"updated_at": "2021-11-28T01:36:29.286000Z",
"spacegroup": 14
},
{
"id": "mp-1199347",
"created_at": "2022-09-04T14:44:05.205593Z",
"structure_string": "Zn6 P8 H56 C16 N4 O24\n1.0\n0.000000 8.144732 16.444400\n4.703327 0.000000 16.444400\n4.703327 8.144732 0.000000\nZn P H C N O\n6 8 56 16 4 24\ndirect\n0.614078 0.614078 0.885922 Zn\n0.885922 0.885922 0.614078 Zn\n0.635922 0.635922 0.364078 Zn\n0.364078 0.364078 0.635922 Zn\n0.500000 0.500000 0.500000 Zn\n0.750000 0.750000 0.750000 Zn\n0.416011 0.718998 0.725685 P\n0.139306 0.725685 0.718998 P\n0.725685 0.139306 0.416011 P\n0.718998 0.416011 0.139306 P\n0.833989 0.531002 0.524315 P\n0.110694 0.524315 0.531002 P\n0.524315 0.110694 0.833989 P\n0.531002 0.833989 0.110694 P\n0.238069 0.866464 0.815658 H\n0.079808 0.815658 0.866464 H\n0.815658 0.079808 0.238069 H\n0.866464 0.238069 0.079808 H\n0.011931 0.383536 0.434342 H\n0.170192 0.434342 0.383536 H\n0.434342 0.170192 0.011931 H\n0.383536 0.011931 0.170192 H\n0.639647 0.341997 0.971082 H\n0.047274 0.971082 0.341997 H\n0.971082 0.047274 0.639647 H\n0.341997 0.639647 0.047274 H\n0.610353 0.908003 0.278918 H\n0.202726 0.278918 0.908003 H\n0.278918 0.202726 0.610353 H\n0.908003 0.610353 0.202726 H\n0.702572 0.192118 0.888603 H\n0.216708 0.888603 0.192118 H\n0.888603 0.216708 0.702572 H\n0.192118 0.702572 0.216708 H\n0.547428 0.057882 0.361397 H\n0.033292 0.361397 0.057882 H\n0.361397 0.033292 0.547428 H\n0.057882 0.547428 0.033292 H\n0.599463 0.354890 0.814041 H\n0.231606 0.814041 0.354890 H\n0.814041 0.231606 0.599463 H\n0.354890 0.599463 0.231606 H\n0.650537 0.895110 0.435959 H\n0.018394 0.435959 0.895110 H\n0.435959 0.018394 0.650537 H\n0.895110 0.650537 0.018394 H\n0.350911 0.467939 0.315378 H\n0.865772 0.315378 0.467939 H\n0.315378 0.865772 0.350911 H\n0.467939 0.350911 0.865772 H\n0.899089 0.782061 0.934622 H\n0.384228 0.934622 0.782061 H\n0.934622 0.384228 0.899089 H\n0.782061 0.899089 0.384228 H\n0.471146 0.295644 0.159759 H\n0.073451 0.159759 0.295644 H\n0.159759 0.073451 0.471146 H\n0.295644 0.471146 0.073451 H\n0.778854 0.954356 0.090241 H\n0.176549 0.090241 0.954356 H\n0.090241 0.176549 0.778854 H\n0.954356 0.778854 0.176549 H\n0.575328 0.280485 0.181776 H\n0.962411 0.181776 0.280485 H\n0.181776 0.962411 0.575328 H\n0.280485 0.575328 0.962411 H\n0.674672 0.969515 0.068224 H\n0.287589 0.068224 0.969515 H\n0.068224 0.287589 0.674672 H\n0.969515 0.674672 0.287589 H\n0.608609 0.322585 0.923003 C\n0.145804 0.923003 0.322585 C\n0.923003 0.145804 0.608609 C\n0.322585 0.608609 0.145804 C\n0.641391 0.927415 0.326997 C\n0.104196 0.326997 0.927415 C\n0.326997 0.104196 0.641391 C\n0.927415 0.641391 0.104196 C\n0.460585 0.365529 0.188943 C\n0.984943 0.188943 0.365529 C\n0.188943 0.984943 0.460585 C\n0.365529 0.460585 0.984943 C\n0.789415 0.884471 0.061057 C\n0.265057 0.061057 0.884471 C\n0.061057 0.265057 0.789415 C\n0.884471 0.789415 0.265057 C\n0.439124 0.439124 0.060876 N\n0.060876 0.060876 0.439124 N\n0.810876 0.810876 0.189124 N\n0.189124 0.189124 0.810876 N\n0.449366 0.707486 0.861025 O\n0.982123 0.861025 0.707486 O\n0.861025 0.982123 0.449366 O\n0.707486 0.449366 0.982123 O\n0.800634 0.542514 0.388975 O\n0.267877 0.388975 0.542514 O\n0.388975 0.267877 0.800634 O\n0.542514 0.800634 0.267877 O\n0.799875 0.491642 0.661225 O\n0.047258 0.661225 0.491642 O\n0.661225 0.047258 0.799875 O\n0.491642 0.799875 0.047258 O\n0.450125 0.758358 0.588775 O\n0.202742 0.588775 0.758358 O\n0.588775 0.202742 0.450125 O\n0.758358 0.450125 0.202742 O\n0.496972 0.568868 0.657339 O\n0.276821 0.657339 0.568868 O\n0.657339 0.276821 0.496972 O\n0.568868 0.496972 0.276821 O\n0.753028 0.681132 0.592661 O\n0.973179 0.592661 0.681132 O\n0.592661 0.973179 0.753028 O\n0.681132 0.753028 0.973179 O\n",
"nsites": 114,
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"elements": [
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"H",
"C",
"N",
"O"
],
"chemical_system": "C-H-N-O-P-Zn",
"density": 1.7514686064140645,
"density_atomic": 0.09048463746888004,
"volume": 1259.882375493934,
"volume_molar": 6.655428952866355,
"formula_full": "Zn6 P8 H56 C16 N4 O24",
"formula_reduced": "Zn3P4H28C8(NO6)2",
"formula_anonymous": "A2B3C4D8E12F28",
"energy": -641.53756006,
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"energy_uncorrected": -625.04956006,
"band_gap": 4.9546,
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"total_magnetization": 0.0004577,
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"updated_at": "2021-11-28T01:36:24.156000Z",
"spacegroup": 70
},
{
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{
"id": "mp-709432",
"created_at": "2022-09-04T14:44:16.976434Z",
"structure_string": "Na4 H12 C16 S16 O48 F48\n1.0\n-8.274232 8.274232 8.274232\n8.274232 -8.274232 8.274232\n8.274232 8.274232 -8.274232\nNa H C S O F\n4 12 16 16 48 48\ndirect\n0.500000 0.000000 0.725827 Na\n0.000000 0.725827 0.500000 Na\n0.725827 0.500000 0.000000 Na\n0.774173 0.774173 0.774173 Na\n0.350542 0.285640 0.898397 H\n0.935098 0.149458 0.047855 H\n0.214360 0.564902 0.612757 H\n0.149458 0.047855 0.935098 H\n0.564902 0.612757 0.214360 H\n0.285640 0.898397 0.350542 H\n0.612757 0.214360 0.564902 H\n0.898397 0.350542 0.285640 H\n0.047855 0.935098 0.149458 H\n0.887243 0.452145 0.601603 H\n0.601603 0.887243 0.452145 H\n0.452145 0.601603 0.887243 H\n0.492715 0.221228 0.059971 C\n0.728514 0.007285 0.067257 C\n0.278772 0.771486 0.838743 C\n0.007285 0.067257 0.728514 C\n0.771486 0.838743 0.278772 C\n0.221228 0.059971 0.492715 C\n0.838743 0.278772 0.771486 C\n0.059971 0.492715 0.221228 C\n0.067257 0.728514 0.007285 C\n0.661257 0.432743 0.440029 C\n0.440029 0.661257 0.432743 C\n0.432743 0.440029 0.661257 C\n0.244805 0.500000 0.000000 C\n0.255195 0.255195 0.255195 C\n0.000000 0.244805 0.500000 C\n0.500000 0.000000 0.244805 C\n0.478185 0.230791 0.929060 S\n0.752607 0.021815 0.950875 S\n0.269209 0.747393 0.698269 S\n0.021815 0.950875 0.752607 S\n0.747393 0.698268 0.269209 S\n0.230791 0.929060 0.478185 S\n0.698268 0.269209 0.747393 S\n0.929060 0.478185 0.230791 S\n0.950875 0.752607 0.021815 S\n0.801731 0.549125 0.570940 S\n0.570940 0.801732 0.549125 S\n0.549125 0.570940 0.801732 S\n0.376094 0.500000 0.000000 S\n0.123906 0.123906 0.123906 S\n0.000000 0.376094 0.500000 S\n0.500000 0.000000 0.376094 S\n0.562933 0.345025 0.968192 O\n0.782092 0.937067 0.905259 O\n0.154975 0.717908 0.623167 O\n0.937067 0.905259 0.782092 O\n0.717908 0.623167 0.154975 O\n0.345025 0.968192 0.562933 O\n0.623167 0.154975 0.717908 O\n0.968192 0.562933 0.345025 O\n0.905259 0.782092 0.937067 O\n0.876833 0.594741 0.531808 O\n0.531808 0.876833 0.594741 O\n0.594741 0.531808 0.876833 O\n0.355450 0.211191 0.876966 O\n0.855742 0.144550 0.021516 O\n0.288809 0.644258 0.665775 O\n0.144550 0.021516 0.855742 O\n0.644258 0.665775 0.288809 O\n0.211191 0.876966 0.355450 O\n0.665775 0.288809 0.644258 O\n0.876966 0.355450 0.211192 O\n0.021516 0.855742 0.144550 O\n0.834225 0.478484 0.623034 O\n0.623034 0.834225 0.478484 O\n0.478484 0.623034 0.834225 O\n0.478774 0.134221 0.856351 O\n0.655447 0.021226 0.877577 O\n0.365779 0.844553 0.722130 O\n0.021226 0.877577 0.655447 O\n0.844553 0.722130 0.365779 O\n0.134221 0.856351 0.478774 O\n0.722130 0.365779 0.844553 O\n0.856351 0.478774 0.134221 O\n0.877577 0.655447 0.021226 O\n0.777870 0.622423 0.643649 O\n0.643649 0.777870 0.622423 O\n0.622423 0.643649 0.777870 O\n0.446950 0.523933 0.115054 O\n0.076984 0.053050 0.168104 O\n0.976067 0.423016 0.591120 O\n0.053050 0.168104 0.076984 O\n0.423016 0.591120 0.976067 O\n0.523933 0.115054 0.446950 O\n0.591120 0.976067 0.423016 O\n0.115054 0.446950 0.523933 O\n0.168104 0.076984 0.053050 O\n0.908880 0.331896 0.384946 O\n0.384946 0.908880 0.331896 O\n0.331896 0.384946 0.908880 O\n0.413650 0.117009 0.029526 F\n0.703359 0.086350 0.115876 F\n0.382991 0.796641 0.912517 F\n0.086350 0.115876 0.703359 F\n0.796641 0.912517 0.382991 F\n0.117009 0.029526 0.413650 F\n0.912517 0.382991 0.796641 F\n0.029526 0.413650 0.117009 F\n0.115876 0.703359 0.086350 F\n0.587483 0.384124 0.470474 F\n0.470474 0.587483 0.384124 F\n0.384124 0.470474 0.587483 F\n0.476854 0.301518 0.123986 F\n0.824663 0.023146 0.147132 F\n0.198482 0.675337 0.822468 F\n0.023146 0.147132 0.824663 F\n0.675337 0.822468 0.198482 F\n0.301518 0.123986 0.476854 F\n0.822468 0.198482 0.675337 F\n0.123986 0.476854 0.301518 F\n0.147132 0.824663 0.023146 F\n0.677532 0.352868 0.376014 F\n0.376014 0.677532 0.352868 F\n0.352868 0.376014 0.677532 F\n0.597789 0.239290 0.121598 F\n0.641501 0.902211 0.023808 F\n0.260710 0.858499 0.882307 F\n0.902211 0.023808 0.641501 F\n0.858499 0.882307 0.260710 F\n0.239290 0.121598 0.597789 F\n0.882307 0.260710 0.858499 F\n0.121598 0.597789 0.239290 F\n0.023808 0.641501 0.902211 F\n0.617693 0.476192 0.378402 F\n0.378402 0.617693 0.476192 F\n0.476192 0.378402 0.617693 F\n0.273892 0.602442 0.082057 F\n0.328550 0.226108 0.308165 F\n0.897558 0.171450 0.479615 F\n0.226108 0.308165 0.328550 F\n0.171450 0.479615 0.897558 F\n0.602442 0.082057 0.273892 F\n0.479615 0.897558 0.171450 F\n0.082057 0.273892 0.602442 F\n0.308165 0.328550 0.226108 F\n0.020385 0.191835 0.417943 F\n0.417943 0.020385 0.191835 F\n0.191835 0.417943 0.020385 F\n",
"nsites": 144,
"nelements": 6,
"elements": [
"Na",
"H",
"C",
"S",
"O",
"F"
],
"chemical_system": "C-F-H-Na-O-S",
"density": 1.8241429005985719,
"density_atomic": 0.0635505654664551,
"volume": 2265.9121747077106,
"volume_molar": 9.476140323533018,
"formula_full": "Na4 H12 C16 S16 O48 F48",
"formula_reduced": "NaH3C4S4(OF)12",
"formula_anonymous": "AB3C4D4E12F12",
"energy": -842.8184645900001,
"energy_per_atom": -5.852906004097223,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -787.66646459,
"band_gap": 6.2957,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0389342,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:26.923000Z",
"spacegroup": 199
}
]
}