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{
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{
"id": "mp-647725",
"created_at": "2022-09-04T14:45:12.314057Z",
"structure_string": "Os20 C68 O64\n1.0\n10.179366 0.000000 0.000000\n-0.929718 16.046809 0.000000\n-3.848286 -2.188356 16.120097\nOs C O\n20 68 64\ndirect\n0.796511 0.876898 0.729262 Os\n0.459179 0.951150 0.800421 Os\n0.672628 0.844302 0.868894 Os\n0.985149 0.527116 0.307839 Os\n0.517571 0.897426 0.638289 Os\n0.208403 0.444287 0.845850 Os\n0.482429 0.102574 0.361711 Os\n0.014851 0.472884 0.692161 Os\n0.928363 0.361765 0.790017 Os\n0.071637 0.638235 0.209983 Os\n0.710225 0.702411 0.251405 Os\n0.327372 0.155698 0.131106 Os\n0.203489 0.123102 0.270738 Os\n0.986947 0.709019 0.359178 Os\n0.422766 0.779279 0.739734 Os\n0.791597 0.555713 0.154150 Os\n0.540821 0.048850 0.199579 Os\n0.013053 0.290981 0.640822 Os\n0.289775 0.297589 0.748595 Os\n0.577234 0.220721 0.260266 Os\n0.168074 0.521353 0.368145 C\n0.227377 0.252785 0.120283 C\n0.420884 0.996885 0.388319 C\n0.948900 0.283773 0.869740 C\n0.836834 0.297194 0.571586 C\n0.824738 0.997872 0.771698 C\n0.628575 0.490974 0.156881 C\n0.281617 0.395922 0.943920 C\n0.333374 0.908312 0.582670 C\n0.758253 0.225060 0.325203 C\n0.234088 0.244171 0.312609 C\n0.409905 0.178196 0.042593 C\n0.981272 0.171978 0.641063 C\n0.804162 0.921860 0.947367 C\n0.910238 0.709847 0.453361 C\n0.831926 0.478647 0.631855 C\n0.671601 0.798401 0.320116 C\n0.545176 0.822034 0.546872 C\n0.216655 0.217715 0.811321 C\n0.590095 0.821804 0.957407 C\n0.772623 0.747215 0.879717 C\n0.716052 0.020956 0.251635 C\n0.783345 0.782285 0.188679 C\n0.463105 0.315502 0.828203 C\n0.248286 0.685111 0.268067 C\n0.371425 0.509026 0.843119 C\n0.110517 0.506732 0.613626 C\n0.175262 0.002128 0.228302 C\n0.018728 0.828022 0.358937 C\n0.464635 0.673461 0.688868 C\n0.895375 0.630174 0.256375 C\n0.452377 0.936820 0.177247 C\n0.535365 0.326539 0.311132 C\n0.856558 0.896727 0.631216 C\n0.547623 0.063180 0.822753 C\n0.536895 0.684498 0.171797 C\n0.646196 0.625590 0.321459 C\n0.028055 0.137489 0.202045 C\n0.666626 0.091688 0.417330 C\n0.855203 0.464810 0.091478 C\n0.022664 0.585882 0.742841 C\n0.163166 0.702806 0.428414 C\n0.765912 0.755829 0.687391 C\n0.144797 0.535190 0.908522 C\n0.857224 0.446855 0.853250 C\n0.718383 0.604078 0.056080 C\n0.142776 0.553145 0.146750 C\n0.401351 0.946882 0.900540 C\n0.283948 0.979044 0.748365 C\n0.051100 0.716227 0.130260 C\n0.977336 0.414118 0.257159 C\n0.598649 0.053118 0.099460 C\n0.104625 0.369826 0.743625 C\n0.637529 0.264378 0.172693 C\n0.362471 0.735622 0.827307 C\n0.353804 0.374410 0.678541 C\n0.579116 0.003115 0.611681 C\n0.412124 0.130399 0.245772 C\n0.195838 0.078140 0.052633 C\n0.587876 0.869601 0.754228 C\n0.328399 0.201599 0.679884 C\n0.089762 0.290153 0.546639 C\n0.143442 0.103273 0.368784 C\n0.241747 0.774940 0.674797 C\n0.889483 0.493268 0.386374 C\n0.971945 0.862511 0.797955 C\n0.454824 0.177966 0.453128 C\n0.751714 0.314889 0.731933 C\n0.968978 0.342951 0.230468 O\n0.891046 0.410538 0.051848 O\n0.480828 0.607331 0.657891 O\n0.077007 0.855109 0.839886 O\n0.152034 0.931808 0.202701 O\n0.565776 0.328033 0.876846 O\n0.671555 0.635357 0.997895 O\n0.870379 0.228164 0.363723 O\n0.357373 0.715288 0.301627 O\n0.110884 0.092573 0.428917 O\n0.471332 0.546627 0.840602 O\n0.108954 0.589462 0.948152 O\n0.393304 0.416695 0.636700 O\n0.922993 0.144891 0.160114 O\n0.675652 0.291659 0.119669 O\n0.955759 0.241870 0.922712 O\n0.519172 0.392669 0.342109 O\n0.328445 0.364643 0.002105 O\n0.384357 0.931426 0.402919 O\n0.751425 0.685415 0.661963 O\n0.129621 0.771836 0.636277 O\n0.044241 0.758130 0.077288 O\n0.347111 0.142003 0.639367 O\n0.889116 0.907427 0.571083 O\n0.730893 0.299981 0.527915 O\n0.410431 0.866159 0.166160 O\n0.528668 0.453373 0.159398 O\n0.959385 0.100262 0.641985 O\n0.190483 0.502380 0.109355 O\n0.642627 0.284712 0.698373 O\n0.825422 0.003142 0.279659 O\n0.776923 0.084488 0.452953 O\n0.615643 0.068574 0.597081 O\n0.223077 0.915512 0.547047 O\n0.606696 0.583305 0.363300 O\n0.834188 0.688610 0.883635 O\n0.652889 0.857997 0.360633 O\n0.138718 0.292170 0.490355 O\n0.840184 0.470320 0.437327 O\n0.159816 0.529680 0.562673 O\n0.434224 0.671967 0.123154 O\n0.280019 0.516445 0.402382 O\n0.177204 0.166954 0.845477 O\n0.165812 0.311390 0.116365 O\n0.269107 0.700019 0.472085 O\n0.031022 0.657049 0.769532 O\n0.119176 0.032585 0.001741 O\n0.563416 0.774991 0.492867 O\n0.324348 0.708341 0.880331 O\n0.436584 0.225009 0.507133 O\n0.809517 0.497620 0.890645 O\n0.174578 0.996858 0.720341 O\n0.639014 0.055212 0.039743 O\n0.861282 0.707830 0.509645 O\n0.589569 0.133841 0.833840 O\n0.822796 0.833046 0.154523 O\n0.248575 0.314585 0.338037 O\n0.880824 0.967415 0.998259 O\n0.453818 0.190177 0.986165 O\n0.847966 0.068192 0.797299 O\n0.719981 0.483555 0.597618 O\n0.360986 0.944788 0.960257 O\n0.546182 0.809823 0.013835 O\n0.040615 0.899738 0.358015 O\n",
"nsites": 152,
"nelements": 3,
"elements": [
"Os",
"C",
"O"
],
"chemical_system": "C-O-Os",
"density": 3.5600674694341867,
"density_atomic": 0.05772534325367545,
"volume": 2633.1588767178437,
"volume_molar": 10.43240355199891,
"formula_full": "Os20 C68 O64",
"formula_reduced": "Os5C17O16",
"formula_anonymous": "A5B16C17",
"energy": -1304.29248377,
"energy_per_atom": -8.58087160375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1260.32448377,
"band_gap": 2.1206,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.1397953,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:50.884000Z",
"spacegroup": 2
},
{
"id": "mp-850005",
"created_at": "2022-09-04T14:48:09.593527Z",
"structure_string": "Li24 Mn24 P24 O96\n1.0\n4.942667 -8.560951 0.000000\n4.942667 8.560951 0.000000\n0.000000 0.000000 22.482066\nLi Mn P O\n24 24 24 96\ndirect\n0.148712 0.831570 0.678784 Li\n0.183879 0.880000 0.010562 Li\n0.179825 0.790470 0.375697 Li\n0.120000 0.303880 0.677229 Li\n0.330768 0.675974 0.818960 Li\n0.324026 0.654793 0.485626 Li\n0.345207 0.669232 0.152293 Li\n0.168430 0.317142 0.345451 Li\n0.209530 0.389356 0.042363 Li\n0.610644 0.820175 0.709030 Li\n0.303880 0.183879 0.843896 Li\n0.317142 0.148712 0.512117 Li\n0.682858 0.851288 0.012117 Li\n0.696120 0.816121 0.343896 Li\n0.389356 0.179825 0.209030 Li\n0.790470 0.610644 0.542363 Li\n0.831570 0.682858 0.845451 Li\n0.654793 0.330768 0.652293 Li\n0.675974 0.345207 0.985626 Li\n0.669232 0.324026 0.318960 Li\n0.880000 0.696120 0.177229 Li\n0.820175 0.209530 0.875697 Li\n0.816121 0.120000 0.510562 Li\n0.851288 0.168430 0.178784 Li\n0.005070 0.962456 0.419940 Mn\n0.051635 0.552804 0.913090 Mn\n0.040286 0.506873 0.251500 Mn\n0.020065 0.482091 0.590154 Mn\n0.462026 0.979935 0.923488 Mn\n0.466587 0.959714 0.584833 Mn\n0.037544 0.042614 0.086606 Mn\n0.501169 0.948365 0.246423 Mn\n0.042614 0.005070 0.253273 Mn\n0.447196 0.498831 0.579756 Mn\n0.493127 0.533413 0.918166 Mn\n0.517909 0.537974 0.256821 Mn\n0.482091 0.462026 0.756821 Mn\n0.506873 0.466587 0.418166 Mn\n0.552804 0.501169 0.079756 Mn\n0.957386 0.994930 0.753273 Mn\n0.498831 0.051635 0.746423 Mn\n0.962456 0.957386 0.586606 Mn\n0.533413 0.040286 0.084833 Mn\n0.537974 0.020065 0.423488 Mn\n0.979935 0.517909 0.090154 Mn\n0.959714 0.493127 0.751500 Mn\n0.948365 0.447196 0.413090 Mn\n0.994930 0.037544 0.919940 Mn\n0.169692 0.857152 0.814757 P\n0.127976 0.776113 0.506957 P\n0.213350 0.879961 0.146751 P\n0.120039 0.333389 0.813418 P\n0.326091 0.689424 0.012119 P\n0.142848 0.312540 0.481423 P\n0.310576 0.636667 0.678786 P\n0.363333 0.673909 0.345453 P\n0.223887 0.351863 0.173623 P\n0.648137 0.872024 0.840290 P\n0.333389 0.213350 0.980084 P\n0.312540 0.169692 0.648090 P\n0.687460 0.830308 0.148090 P\n0.666611 0.786650 0.480084 P\n0.351863 0.127976 0.340290 P\n0.776113 0.648137 0.673623 P\n0.636667 0.326091 0.845453 P\n0.689424 0.363333 0.178786 P\n0.857152 0.687460 0.981423 P\n0.673909 0.310576 0.512119 P\n0.879961 0.666611 0.313418 P\n0.786650 0.120039 0.646751 P\n0.872024 0.223887 0.006957 P\n0.830308 0.142848 0.314757 P\n0.017380 0.700760 0.801308 O\n0.122602 0.974726 0.840808 O\n0.012444 0.678636 0.557500 O\n0.125387 0.932238 0.498184 O\n0.177368 0.991791 0.183238 O\n0.059968 0.727068 0.134639 O\n0.074825 0.678726 0.448753 O\n0.256039 0.921830 0.754733 O\n0.285472 0.963369 0.086743 O\n0.146729 0.626995 0.677920 O\n0.207012 0.711539 0.974156 O\n0.279562 0.831383 0.857251 O\n0.206876 0.646782 0.318733 O\n0.294048 0.811512 0.524247 O\n0.036631 0.322103 0.753410 O\n0.335321 0.851044 0.179377 O\n0.148956 0.484277 0.846044 O\n0.008209 0.185577 0.849905 O\n0.078170 0.334210 0.421399 O\n0.025274 0.147877 0.507475 O\n0.255640 0.635776 0.074384 O\n0.067762 0.193149 0.164851 O\n0.168617 0.448179 0.523918 O\n0.188488 0.482536 0.190914 O\n0.380137 0.744360 0.407717 O\n0.288461 0.495473 0.640822 O\n0.364224 0.619863 0.741051 O\n0.353218 0.560094 0.985399 O\n0.439906 0.793124 0.652066 O\n0.480266 0.853271 0.011253 O\n0.373005 0.519734 0.344586 O\n0.147877 0.122602 0.674142 O\n0.185577 0.177368 0.016572 O\n0.272932 0.332900 0.801305 O\n0.321274 0.396099 0.115419 O\n0.504527 0.792988 0.307489 O\n0.193149 0.125387 0.331517 O\n0.299240 0.316620 0.467975 O\n0.321364 0.333809 0.224167 O\n0.517464 0.705952 0.857580 O\n0.603901 0.925175 0.782086 O\n0.551821 0.720438 0.190584 O\n0.322103 0.285472 0.920077 O\n0.666191 0.987556 0.890833 O\n0.515723 0.664679 0.512710 O\n0.334210 0.256039 0.588066 O\n0.667100 0.940032 0.467972 O\n0.683380 0.982620 0.134641 O\n0.316620 0.017380 0.634641 O\n0.332900 0.059968 0.967972 O\n0.665790 0.743961 0.088066 O\n0.484277 0.335321 0.012710 O\n0.333809 0.012444 0.390833 O\n0.677897 0.714528 0.420077 O\n0.448179 0.279562 0.690584 O\n0.396099 0.074825 0.282086 O\n0.482536 0.294048 0.357580 O\n0.678636 0.666191 0.724167 O\n0.700760 0.683380 0.967975 O\n0.806851 0.874613 0.831517 O\n0.495473 0.207012 0.807489 O\n0.678726 0.603901 0.615419 O\n0.727068 0.667100 0.301305 O\n0.814423 0.822632 0.516572 O\n0.852123 0.877398 0.174142 O\n0.626995 0.480266 0.844586 O\n0.519734 0.146729 0.511253 O\n0.560094 0.206876 0.152066 O\n0.646782 0.439906 0.485399 O\n0.635776 0.380137 0.241051 O\n0.711539 0.504527 0.140822 O\n0.619863 0.255640 0.907717 O\n0.811512 0.517464 0.690914 O\n0.831383 0.551821 0.023918 O\n0.932238 0.806851 0.664851 O\n0.744360 0.364224 0.574384 O\n0.974726 0.852123 0.007475 O\n0.921830 0.665790 0.921399 O\n0.991791 0.814423 0.349905 O\n0.851044 0.515723 0.346044 O\n0.664679 0.148956 0.679377 O\n0.963369 0.677897 0.253410 O\n0.705952 0.188488 0.024247 O\n0.793124 0.353218 0.818733 O\n0.720438 0.168617 0.357251 O\n0.792988 0.288461 0.474156 O\n0.853271 0.373005 0.177920 O\n0.714528 0.036631 0.586743 O\n0.743961 0.078170 0.254733 O\n0.925175 0.321274 0.948753 O\n0.940032 0.272932 0.634639 O\n0.822632 0.008209 0.683238 O\n0.874613 0.067762 0.998184 O\n0.987556 0.321364 0.057500 O\n0.877398 0.025274 0.340808 O\n0.982620 0.299240 0.301308 O\n",
"nsites": 168,
"nelements": 4,
"elements": [
"Li",
"Mn",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P",
"density": 3.2854617227619265,
"density_atomic": 0.08829979685058328,
"volume": 1902.609133793157,
"volume_molar": 6.820107151764325,
"formula_full": "Li24 Mn24 P24 O96",
"formula_reduced": "LiMnPO4",
"formula_anonymous": "ABCD4",
"energy": -1302.8294832499998,
"energy_per_atom": -7.754937400297618,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1196.84548325,
"band_gap": 3.1409,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 120.0001908,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:32.075000Z",
"spacegroup": 170
},
{
"id": "mp-651406",
"created_at": "2022-09-04T14:46:53.609035Z",
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0.023159 C\n0.526157 0.343351 0.945743 C\n0.744976 0.670889 0.848490 C\n0.078971 0.764770 0.220093 C\n0.692673 0.486737 0.850950 C\n0.265818 0.639841 0.719898 C\n0.177465 0.245487 0.349818 C\n0.734514 0.358345 0.278667 C\n0.929033 0.265321 0.475608 C\n0.288283 0.982103 0.654098 C\n0.650413 0.593660 0.560284 C\n0.632289 0.804782 0.647443 C\n0.421743 0.102120 0.943629 C\n0.262493 0.326051 0.523008 C\n0.091830 0.532878 0.439821 C\n0.013595 0.344590 0.647336 C\n0.601932 0.023972 0.445350 C\n0.070386 0.734563 0.522835 C\n0.157958 0.865497 0.852674 C\n0.285774 0.866499 0.321803 C\n0.546724 0.712582 0.475358 C\n0.102878 0.677878 0.847673 C\n0.545775 0.216200 0.179162 C\n0.262888 0.697070 0.523679 C\n0.578566 0.897774 0.054886 C\n0.739017 0.303919 0.476916 C\n0.368576 0.536082 0.822516 C\n0.212194 0.430967 0.977184 C\n0.921922 0.236462 0.779437 C\n0.819783 0.756008 0.651173 C\n0.520629 0.134753 0.846376 C\n0.453013 0.783087 0.820761 C\n0.714879 0.019102 0.347838 C\n0.253518 0.328640 0.150036 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{
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"nsites": 172,
"nelements": 6,
"elements": [
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"W",
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],
"chemical_system": "C-H-N-O-P-W",
"density": 4.508619562071588,
"density_atomic": 0.07743935934278609,
"volume": 2221.09275515362,
"volume_molar": 7.776589077064718,
"formula_full": "P2 H48 W24 C12 N6 O80",
"formula_reduced": "PH24W12C6N3O40",
"formula_anonymous": "AB3C6D12E24F40",
"energy": -1294.24681122,
"energy_per_atom": -7.524690762906976,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1130.60881122,
"band_gap": 3.3213,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0006282,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:04.387000Z",
"spacegroup": 166
}
]
}