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{
"id": "mp-24013",
"created_at": "2022-09-04T14:41:36.440106Z",
"structure_string": "Cr8 Cu8 H144 N48 Cl40\n1.0\n13.779177 0.000000 7.955412\n4.593059 12.991133 7.955412\n0.000000 0.000000 15.910823\nH N Cl Cr Cu\n144 48 40 8 8\ndirect\n0.999238 0.926746 0.190365 H\n0.573254 0.309635 0.116349 H\n0.116349 0.500762 0.573254 H\n0.573254 0.116349 0.500762 H\n0.309635 0.500762 0.116349 H\n0.309635 0.116349 0.573254 H\n0.116349 0.309635 0.500762 H\n0.190365 0.999238 0.926746 H\n0.926746 0.190365 0.999238 H\n0.383651 0.999238 0.190365 H\n0.926746 0.383651 0.190365 H\n0.383651 0.926746 0.999238 H\n0.190365 0.926746 0.383651 H\n0.999238 0.190365 0.383651 H\n0.999238 0.383651 0.926746 H\n0.116349 0.573254 0.309635 H\n0.500762 0.116349 0.309635 H\n0.500762 0.573254 0.116349 H\n0.573254 0.500762 0.309635 H\n0.309635 0.573254 0.500762 H\n0.500762 0.309635 0.573254 H\n0.190365 0.383651 0.999238 H\n0.383651 0.190365 0.926746 H\n0.926746 0.999238 0.383651 H\n0.000762 0.073254 0.809635 H\n0.426746 0.690365 0.883651 H\n0.883651 0.499238 0.426746 H\n0.426746 0.883651 0.499238 H\n0.690365 0.499238 0.883651 H\n0.690365 0.883651 0.426746 H\n0.883651 0.690365 0.499238 H\n0.809635 0.000762 0.073254 H\n0.073254 0.809635 0.000762 H\n0.616349 0.000762 0.809635 H\n0.073254 0.616349 0.809635 H\n0.616349 0.073254 0.000762 H\n0.809635 0.073254 0.616349 H\n0.000762 0.809635 0.616349 H\n0.000762 0.616349 0.073254 H\n0.883651 0.426746 0.690365 H\n0.499238 0.883651 0.690365 H\n0.499238 0.426746 0.883651 H\n0.426746 0.499238 0.690365 H\n0.690365 0.426746 0.499238 H\n0.499238 0.690365 0.426746 H\n0.809635 0.616349 0.000762 H\n0.616349 0.809635 0.073254 H\n0.073254 0.000762 0.616349 H\n0.879194 0.975795 0.193803 H\n0.524205 0.306197 0.048792 H\n0.048792 0.620806 0.524205 H\n0.524205 0.048792 0.620806 H\n0.306197 0.620806 0.048792 H\n0.306197 0.048792 0.524205 H\n0.048792 0.306197 0.620806 H\n0.193803 0.879194 0.975795 H\n0.975795 0.193803 0.879194 H\n0.451208 0.879194 0.193803 H\n0.975795 0.451208 0.193803 H\n0.451208 0.975795 0.879194 H\n0.193803 0.975795 0.451208 H\n0.879194 0.193803 0.451208 H\n0.879194 0.451208 0.975795 H\n0.048792 0.524205 0.306197 H\n0.620806 0.048792 0.306197 H\n0.620806 0.524205 0.048792 H\n0.524205 0.620806 0.306197 H\n0.306197 0.524205 0.620806 H\n0.620806 0.306197 0.524205 H\n0.193803 0.451208 0.879194 H\n0.451208 0.193803 0.975795 H\n0.975795 0.879194 0.451208 H\n0.120806 0.024205 0.806197 H\n0.475795 0.693803 0.951208 H\n0.951208 0.379194 0.475795 H\n0.475795 0.951208 0.379194 H\n0.693803 0.379194 0.951208 H\n0.693803 0.951208 0.475795 H\n0.951208 0.693803 0.379194 H\n0.806197 0.120806 0.024205 H\n0.024205 0.806197 0.120806 H\n0.548792 0.120806 0.806197 H\n0.024205 0.548792 0.806197 H\n0.548792 0.024205 0.120806 H\n0.806197 0.024205 0.548792 H\n0.120806 0.806197 0.548792 H\n0.120806 0.548792 0.024205 H\n0.951208 0.475795 0.693803 H\n0.379194 0.951208 0.693803 H\n0.379194 0.475795 0.951208 H\n0.475795 0.379194 0.693803 H\n0.693803 0.475795 0.379194 H\n0.379194 0.693803 0.475795 H\n0.806197 0.548792 0.120806 H\n0.548792 0.806197 0.024205 H\n0.024205 0.120806 0.548792 H\n0.938979 0.053209 0.163516 H\n0.446791 0.336484 0.155704 H\n0.155704 0.561021 0.446791 H\n0.446791 0.155704 0.561021 H\n0.336484 0.561021 0.155704 H\n0.336484 0.155704 0.446791 H\n0.155704 0.336484 0.561021 H\n0.163516 0.938979 0.053209 H\n0.053209 0.163516 0.938979 H\n0.344296 0.938979 0.163516 H\n0.053209 0.344296 0.163516 H\n0.344296 0.053209 0.938979 H\n0.163516 0.053209 0.344296 H\n0.938979 0.163516 0.344296 H\n0.938979 0.344296 0.053209 H\n0.155704 0.446791 0.336484 H\n0.561021 0.155704 0.336484 H\n0.561021 0.446791 0.155704 H\n0.446791 0.561021 0.336484 H\n0.336484 0.446791 0.561021 H\n0.561021 0.336484 0.446791 H\n0.163516 0.344296 0.938979 H\n0.344296 0.163516 0.053209 H\n0.053209 0.938979 0.344296 H\n0.061021 0.946791 0.836484 H\n0.553209 0.663516 0.844296 H\n0.844296 0.438979 0.553209 H\n0.553209 0.844296 0.438979 H\n0.663516 0.438979 0.844296 H\n0.663516 0.844296 0.553209 H\n0.844296 0.663516 0.438979 H\n0.836484 0.061021 0.946791 H\n0.946791 0.836484 0.061021 H\n0.655704 0.061021 0.836484 H\n0.946791 0.655704 0.836484 H\n0.655704 0.946791 0.061021 H\n0.836484 0.946791 0.655704 H\n0.061021 0.836484 0.655704 H\n0.061021 0.655704 0.946791 H\n0.844296 0.553209 0.663516 H\n0.438979 0.844296 0.663516 H\n0.438979 0.553209 0.844296 H\n0.553209 0.438979 0.663516 H\n0.663516 0.553209 0.438979 H\n0.438979 0.663516 0.553209 H\n0.836484 0.655704 0.061021 H\n0.655704 0.836484 0.946791 H\n0.946791 0.061021 0.655704 H\n0.948488 0.989102 0.153822 N\n0.510898 0.346178 0.091412 N\n0.091412 0.551512 0.510898 N\n0.510898 0.091412 0.551512 N\n0.346178 0.551512 0.091412 N\n0.346178 0.091412 0.510898 N\n0.091412 0.346178 0.551512 N\n0.153822 0.948488 0.989102 N\n0.989102 0.153822 0.948488 N\n0.408588 0.948488 0.153822 N\n0.989102 0.408588 0.153822 N\n0.408588 0.989102 0.948488 N\n0.153822 0.989102 0.408588 N\n0.948488 0.153822 0.408588 N\n0.948488 0.408588 0.989102 N\n0.091412 0.510898 0.346178 N\n0.551512 0.091412 0.346178 N\n0.551512 0.510898 0.091412 N\n0.510898 0.551512 0.346178 N\n0.346178 0.510898 0.551512 N\n0.551512 0.346178 0.510898 N\n0.153822 0.408588 0.948488 N\n0.408588 0.153822 0.989102 N\n0.989102 0.948488 0.408588 N\n0.051512 0.010898 0.846178 N\n0.489102 0.653822 0.908588 N\n0.908588 0.448488 0.489102 N\n0.489102 0.908588 0.448488 N\n0.653822 0.448488 0.908588 N\n0.653822 0.908588 0.489102 N\n0.908588 0.653822 0.448488 N\n0.846178 0.051512 0.010898 N\n0.010898 0.846178 0.051512 N\n0.591412 0.051512 0.846178 N\n0.010898 0.591412 0.846178 N\n0.591412 0.010898 0.051512 N\n0.846178 0.010898 0.591412 N\n0.051512 0.846178 0.591412 N\n0.051512 0.591412 0.010898 N\n0.908588 0.489102 0.653822 N\n0.448488 0.908588 0.653822 N\n0.448488 0.489102 0.908588 N\n0.489102 0.448488 0.653822 N\n0.653822 0.489102 0.448488 N\n0.448488 0.653822 0.489102 N\n0.846178 0.591412 0.051512 N\n0.591412 0.846178 0.010898 N\n0.010898 0.051512 0.591412 N\n0.191061 0.191061 0.191061 Cl\n0.308939 0.308939 0.573184 Cl\n0.573184 0.308939 0.308939 Cl\n0.308939 0.573184 0.308939 Cl\n0.926816 0.191061 0.191061 Cl\n0.191061 0.926816 0.191061 Cl\n0.191061 0.191061 0.926816 Cl\n0.308939 0.308939 0.308939 Cl\n0.808939 0.808939 0.808939 Cl\n0.691061 0.691061 0.426816 Cl\n0.426816 0.691061 0.691061 Cl\n0.691061 0.426816 0.691061 Cl\n0.073184 0.808939 0.808939 Cl\n0.808939 0.073184 0.808939 Cl\n0.808939 0.808939 0.073184 Cl\n0.691061 0.691061 0.691061 Cl\n0.750000 0.096388 0.403612 Cl\n0.403612 0.096388 0.250000 Cl\n0.250000 0.750000 0.403612 Cl\n0.403612 0.250000 0.750000 Cl\n0.096388 0.750000 0.250000 Cl\n0.096388 0.250000 0.403612 Cl\n0.250000 0.096388 0.750000 Cl\n0.403612 0.750000 0.096388 Cl\n0.096388 0.403612 0.750000 Cl\n0.750000 0.403612 0.250000 Cl\n0.750000 0.250000 0.096388 Cl\n0.250000 0.403612 0.096388 Cl\n0.250000 0.903612 0.596388 Cl\n0.596388 0.903612 0.750000 Cl\n0.750000 0.250000 0.596388 Cl\n0.596388 0.750000 0.250000 Cl\n0.903612 0.250000 0.750000 Cl\n0.903612 0.750000 0.596388 Cl\n0.750000 0.903612 0.250000 Cl\n0.596388 0.250000 0.903612 Cl\n0.903612 0.596388 0.250000 Cl\n0.250000 0.596388 0.750000 Cl\n0.250000 0.750000 0.903612 Cl\n0.750000 0.596388 0.903612 Cl\n0.000000 0.000000 0.000000 Cr\n0.500000 0.500000 0.000000 Cr\n0.000000 0.500000 0.500000 Cr\n0.500000 0.000000 0.500000 Cr\n0.500000 0.000000 0.000000 Cr\n0.000000 0.500000 0.000000 Cr\n0.000000 0.000000 0.500000 Cr\n0.500000 0.500000 0.500000 Cr\n0.250000 0.250000 0.250000 Cu\n0.250000 0.250000 0.750000 Cu\n0.750000 0.250000 0.250000 Cu\n0.250000 0.750000 0.250000 Cu\n0.750000 0.750000 0.750000 Cu\n0.750000 0.750000 0.250000 Cu\n0.250000 0.750000 0.750000 Cu\n0.750000 0.250000 0.750000 Cu\n",
"nsites": 248,
"nelements": 5,
"elements": [
"H",
"N",
"Cl",
"Cr",
"Cu"
],
"chemical_system": "Cl-Cr-Cu-H-N",
"density": 1.8423090041908725,
"density_atomic": 0.08707404671059829,
"volume": 2848.1506185678913,
"volume_molar": 6.916114488184238,
"formula_full": "Cr8 Cu8 H144 N48 Cl40",
"formula_reduced": "CrCuH18N6Cl5",
"formula_anonymous": "ABC5D6E18",
"energy": -1253.24449542,
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"energy_uncorrected": -1211.35649542,
"band_gap": 0.5205,
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"total_magnetization": 32.0000036,
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"updated_at": "2021-11-28T01:35:29.841000Z",
"spacegroup": 228
},
{
"id": "mp-667400",
"created_at": "2022-09-04T14:40:52.795158Z",
"structure_string": "Ir24 C64 O64\n1.0\n13.038483 0.000000 0.000000\n0.000000 13.788063 0.000000\n0.000000 12.773469 13.894125\nIr C O\n24 64 64\ndirect\n0.464026 0.833391 0.886948 Ir\n0.043077 0.691833 0.175642 Ir\n0.692090 0.000000 0.250000 Ir\n0.380364 0.000000 0.250000 Ir\n0.956923 0.691833 0.675642 Ir\n0.619636 0.000000 0.750000 Ir\n0.040405 0.535823 0.128407 Ir\n0.535974 0.166609 0.113052 Ir\n0.535974 0.833391 0.386948 Ir\n0.043077 0.308167 0.324358 Ir\n0.800933 0.500000 0.750000 Ir\n0.115407 0.500000 0.750000 Ir\n0.040405 0.464177 0.371593 Ir\n0.535647 0.104711 0.286167 Ir\n0.464353 0.104711 0.786167 Ir\n0.884593 0.500000 0.250000 Ir\n0.307910 0.000000 0.750000 Ir\n0.535647 0.895289 0.213833 Ir\n0.956923 0.308167 0.824358 Ir\n0.464026 0.166609 0.613052 Ir\n0.959595 0.535823 0.628407 Ir\n0.199067 0.500000 0.250000 Ir\n0.464353 0.895289 0.713833 Ir\n0.959595 0.464177 0.871593 Ir\n0.423689 0.281732 0.720487 C\n0.423689 0.718268 0.779513 C\n0.789000 0.958200 0.198631 C\n0.882622 0.458375 0.592242 C\n0.616089 0.117768 0.793894 C\n0.586231 0.033378 0.407644 C\n0.316793 0.789422 0.890829 C\n0.782823 0.628798 0.165121 C\n0.094489 0.437264 0.671157 C\n0.965312 0.830659 0.066862 C\n0.965312 0.169341 0.433138 C\n0.576311 0.281732 0.220487 C\n0.537788 0.679983 0.937987 C\n0.034688 0.169341 0.933138 C\n0.301690 0.526088 0.307306 C\n0.981985 0.310339 0.002722 C\n0.716465 0.111392 0.649541 C\n0.383911 0.882232 0.206106 C\n0.034688 0.830659 0.566862 C\n0.179926 0.705255 0.119338 C\n0.316793 0.210578 0.609171 C\n0.217177 0.628798 0.665121 C\n0.211000 0.041800 0.801369 C\n0.905511 0.437264 0.171157 C\n0.527733 0.219576 0.990067 C\n0.462212 0.320017 0.062013 C\n0.820074 0.705255 0.619338 C\n0.905511 0.562736 0.328843 C\n0.926448 0.793920 0.707112 C\n0.301690 0.473912 0.192694 C\n0.616089 0.882232 0.706106 C\n0.413769 0.033378 0.907644 C\n0.683207 0.210578 0.109171 C\n0.283535 0.111392 0.149541 C\n0.698310 0.473912 0.692694 C\n0.217177 0.371202 0.834879 C\n0.383911 0.117768 0.293894 C\n0.018015 0.689661 0.997278 C\n0.981985 0.689661 0.497278 C\n0.462212 0.679983 0.437987 C\n0.820074 0.294745 0.880662 C\n0.716465 0.888608 0.850459 C\n0.472267 0.780424 0.009933 C\n0.472267 0.219576 0.490067 C\n0.576311 0.718268 0.279513 C\n0.537788 0.320017 0.562013 C\n0.527733 0.780424 0.509933 C\n0.073552 0.206080 0.292888 C\n0.789000 0.041800 0.301369 C\n0.073552 0.793920 0.207112 C\n0.413769 0.966622 0.592356 C\n0.211000 0.958200 0.698631 C\n0.926448 0.206080 0.792888 C\n0.283535 0.888608 0.350459 C\n0.179926 0.294745 0.380662 C\n0.094489 0.562736 0.828843 C\n0.882622 0.541625 0.907758 C\n0.683207 0.789422 0.390829 C\n0.117378 0.541625 0.407758 C\n0.782823 0.371202 0.334879 C\n0.018015 0.310339 0.502722 C\n0.586231 0.966622 0.092356 C\n0.117378 0.458375 0.092242 C\n0.698310 0.526088 0.807306 C\n0.908999 0.142822 0.774472 O\n0.317129 0.841726 0.190175 O\n0.766974 0.786488 0.553200 O\n0.147797 0.614984 0.845315 O\n0.226313 0.819946 0.413273 O\n0.395110 0.386012 0.685048 O\n0.604890 0.386012 0.185048 O\n0.375083 0.007220 0.521507 O\n0.280060 0.293576 0.884524 O\n0.766974 0.213512 0.946800 O\n0.152958 0.933249 0.666463 O\n0.847042 0.933249 0.166463 O\n0.410307 0.590623 0.468539 O\n0.834692 0.591082 0.927805 O\n0.633182 0.465625 0.655340 O\n0.773687 0.819946 0.913273 O\n0.084766 0.085133 0.998155 O\n0.773687 0.180054 0.586727 O\n0.165308 0.408918 0.072195 O\n0.589693 0.409377 0.531461 O\n0.410307 0.409377 0.031461 O\n0.915234 0.085133 0.498155 O\n0.084766 0.914867 0.501845 O\n0.226313 0.180054 0.086727 O\n0.682871 0.158274 0.809825 O\n0.589693 0.590623 0.968539 O\n0.719940 0.293576 0.384524 O\n0.233026 0.786488 0.053200 O\n0.624917 0.992780 0.478493 O\n0.009386 0.216530 0.583667 O\n0.254822 0.294655 0.564490 O\n0.520344 0.736690 0.588313 O\n0.624917 0.007220 0.021507 O\n0.847042 0.066751 0.333537 O\n0.604890 0.613988 0.314952 O\n0.633182 0.534375 0.844660 O\n0.091001 0.857178 0.225528 O\n0.366818 0.534375 0.344660 O\n0.745178 0.294655 0.064490 O\n0.915234 0.914867 0.001845 O\n0.147797 0.385016 0.654685 O\n0.719940 0.706424 0.115476 O\n0.682871 0.841726 0.690175 O\n0.366818 0.465625 0.155340 O\n0.317129 0.158274 0.309825 O\n0.908999 0.857178 0.725528 O\n0.152958 0.066751 0.833537 O\n0.990614 0.216530 0.083667 O\n0.852203 0.385016 0.154685 O\n0.479656 0.736690 0.088313 O\n0.254822 0.705345 0.935510 O\n0.233026 0.213512 0.446800 O\n0.280060 0.706424 0.615476 O\n0.479656 0.263310 0.411687 O\n0.165308 0.591082 0.427805 O\n0.745178 0.705345 0.435510 O\n0.852203 0.614984 0.345315 O\n0.990614 0.783470 0.416333 O\n0.091001 0.142822 0.274472 O\n0.395110 0.613988 0.814952 O\n0.834692 0.408918 0.572195 O\n0.009386 0.783470 0.916333 O\n0.520344 0.263310 0.911687 O\n0.375083 0.992780 0.978493 O\n",
"nsites": 152,
"nelements": 3,
"elements": [
"Ir",
"C",
"O"
],
"chemical_system": "C-Ir-O",
"density": 4.258578280714609,
"density_atomic": 0.06085300960987076,
"volume": 2497.822227273121,
"volume_molar": 9.89620858295753,
"formula_full": "Ir24 C64 O64",
"formula_reduced": "Ir3(CO)8",
"formula_anonymous": "A3B8C8",
"energy": -1256.88000577,
"energy_per_atom": -8.26894740638158,
"energy_above_hull": null,
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"energy_uncorrected": -1212.91200577,
"band_gap": 2.171,
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"total_magnetization": 0.0005374,
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"updated_at": "2021-11-28T01:35:23.331000Z",
"spacegroup": 13
},
{
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"elements": [
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],
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"updated_at": "2021-11-28T01:38:26.109000Z",
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},
{
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"elements": [
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"O"
],
"chemical_system": "Cl-N-O-Pr-Si",
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"density_atomic": 0.06538695416953737,
"volume": 2324.622731407393,
"volume_molar": 9.210003488441442,
"formula_full": "Pr32 Si32 N54 Cl6 O28",
"formula_reduced": "Pr16Si16N27Cl3O14",
"formula_anonymous": "A3B14C16D16E27",
"energy": -1260.06146759,
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"updated_at": "2021-11-28T01:37:39.303000Z",
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},
{
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{
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{
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}