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{
"id": "mp-1203908",
"created_at": "2022-09-04T14:45:31.233066Z",
"structure_string": "Ga24 P24 H48 C8 N8 O104\n1.0\n-10.406787 0.000000 0.000000\n-0.000000 0.000000 -14.385952\n0.000000 -17.252111 0.000000\nGa P H C N O\n24 24 48 8 8 104\ndirect\n0.383177 0.743092 0.805542 Ga\n0.883177 0.256908 0.694458 Ga\n0.616823 0.756908 0.305542 Ga\n0.116823 0.243092 0.194458 Ga\n0.616823 0.256908 0.194458 Ga\n0.116823 0.743092 0.305542 Ga\n0.383177 0.243092 0.694458 Ga\n0.883177 0.756908 0.805542 Ga\n0.379807 0.560100 0.105135 Ga\n0.879807 0.439900 0.394865 Ga\n0.620193 0.939900 0.605135 Ga\n0.120193 0.060100 0.894865 Ga\n0.620193 0.439900 0.894865 Ga\n0.120193 0.560100 0.605135 Ga\n0.379807 0.060100 0.394865 Ga\n0.879807 0.939900 0.105135 Ga\n0.156644 0.972440 0.692082 Ga\n0.656644 0.027560 0.807918 Ga\n0.843356 0.527560 0.192082 Ga\n0.343356 0.472440 0.307918 Ga\n0.843356 0.027560 0.307918 Ga\n0.343356 0.972440 0.192082 Ga\n0.156644 0.472440 0.807918 Ga\n0.656644 0.527560 0.692082 Ga\n0.134207 0.752671 0.699553 P\n0.634207 0.247329 0.800447 P\n0.865793 0.747329 0.199553 P\n0.365793 0.252671 0.300447 P\n0.865793 0.247329 0.300447 P\n0.365793 0.752671 0.199553 P\n0.134207 0.252671 0.800447 P\n0.634207 0.747329 0.699553 P\n0.368360 0.566627 0.915569 P\n0.868360 0.433373 0.584431 P\n0.631640 0.933373 0.415569 P\n0.131640 0.066627 0.084431 P\n0.631640 0.433373 0.084431 P\n0.131640 0.566627 0.415569 P\n0.368360 0.066627 0.584431 P\n0.868360 0.933373 0.915569 P\n0.367322 0.954800 0.844013 P\n0.867322 0.045200 0.655987 P\n0.632678 0.545200 0.344013 P\n0.132678 0.454800 0.155987 P\n0.632678 0.045200 0.155987 P\n0.132678 0.954800 0.344013 P\n0.367322 0.454800 0.655987 P\n0.867322 0.545200 0.844013 P\n0.476537 0.632041 0.460473 H\n0.976537 0.367959 0.039527 H\n0.523463 0.867959 0.960473 H\n0.023463 0.132041 0.539527 H\n0.523463 0.367959 0.539527 H\n0.023463 0.632041 0.960473 H\n0.476537 0.132041 0.039527 H\n0.976537 0.867959 0.460473 H\n0.493326 0.628203 0.557377 H\n0.993326 0.371797 0.942623 H\n0.506674 0.871797 0.057377 H\n0.006674 0.128203 0.442623 H\n0.506674 0.371797 0.442623 H\n0.006674 0.628203 0.057377 H\n0.493326 0.128203 0.942623 H\n0.993326 0.871797 0.557377 H\n0.351467 0.606036 0.517251 H\n0.851467 0.393964 0.982749 H\n0.648533 0.893964 0.017251 H\n0.148533 0.106036 0.482749 H\n0.648533 0.393964 0.482749 H\n0.148533 0.606036 0.017251 H\n0.351467 0.106036 0.982749 H\n0.851467 0.893964 0.517251 H\n0.484970 0.789154 0.513507 H\n0.984970 0.210846 0.986493 H\n0.515030 0.710846 0.013507 H\n0.015030 0.289154 0.486493 H\n0.515030 0.210846 0.486493 H\n0.015030 0.789154 0.013507 H\n0.484970 0.289154 0.986493 H\n0.984970 0.710846 0.513507 H\n0.335639 0.764475 0.467265 H\n0.835639 0.235525 0.032735 H\n0.664361 0.735525 0.967265 H\n0.164361 0.264475 0.532735 H\n0.664361 0.235525 0.532735 H\n0.164361 0.764475 0.967265 H\n0.335639 0.264475 0.032735 H\n0.835639 0.735525 0.467265 H\n0.345721 0.760769 0.570349 H\n0.845721 0.239231 0.929651 H\n0.654279 0.739231 0.070348 H\n0.154279 0.260769 0.429652 H\n0.654279 0.239231 0.429652 H\n0.154279 0.760769 0.070348 H\n0.345721 0.260769 0.929651 H\n0.845721 0.739231 0.570349 H\n0.397349 0.747637 0.516391 C\n0.897349 0.252363 0.983609 C\n0.602651 0.752363 0.016391 C\n0.102651 0.247637 0.483609 C\n0.602651 0.252363 0.483609 C\n0.102651 0.747637 0.016391 C\n0.397349 0.247637 0.983609 C\n0.897349 0.752363 0.516391 C\n0.432664 0.647262 0.512655 N\n0.932664 0.352738 0.987345 N\n0.567336 0.852738 0.012655 N\n0.067336 0.147262 0.487345 N\n0.567336 0.352738 0.487345 N\n0.067336 0.647262 0.012655 N\n0.432664 0.147262 0.987345 N\n0.932664 0.852738 0.512655 N\n0.351455 0.604216 0.998644 O\n0.851455 0.395784 0.501356 O\n0.648545 0.895784 0.498644 O\n0.148545 0.104216 0.001356 O\n0.648545 0.395784 0.001356 O\n0.148545 0.604216 0.498644 O\n0.351455 0.104216 0.501356 O\n0.851455 0.895784 0.998644 O\n0.402868 0.850879 0.863755 O\n0.902868 0.149121 0.636245 O\n0.597132 0.649121 0.363755 O\n0.097132 0.350879 0.136245 O\n0.597132 0.149121 0.136245 O\n0.097132 0.850879 0.363755 O\n0.402868 0.350879 0.636245 O\n0.902868 0.649121 0.863755 O\n0.317737 0.964576 0.759808 O\n0.817737 0.035424 0.740192 O\n0.682263 0.535424 0.259808 O\n0.182263 0.464576 0.240192 O\n0.682263 0.035424 0.240192 O\n0.182263 0.964576 0.259808 O\n0.317737 0.464576 0.740192 O\n0.817737 0.535424 0.759808 O\n0.232251 0.544910 0.884951 O\n0.732251 0.455090 0.615049 O\n0.767749 0.955090 0.384951 O\n0.267749 0.044910 0.115049 O\n0.767749 0.455090 0.115049 O\n0.267749 0.544910 0.384951 O\n0.232251 0.044910 0.615049 O\n0.732251 0.955090 0.884951 O\n0.266747 0.984438 0.905461 O\n0.766747 0.015562 0.594539 O\n0.733253 0.515562 0.405461 O\n0.233253 0.484438 0.094539 O\n0.733253 0.015562 0.094539 O\n0.233253 0.984438 0.405461 O\n0.266747 0.484438 0.594539 O\n0.766747 0.515562 0.905461 O\n0.167126 0.847648 0.663244 O\n0.667126 0.152352 0.836756 O\n0.832874 0.652352 0.163244 O\n0.332874 0.347648 0.336756 O\n0.832874 0.152352 0.336756 O\n0.332874 0.847648 0.163244 O\n0.167126 0.347648 0.836756 O\n0.667126 0.652352 0.663244 O\n0.164396 0.682198 0.635115 O\n0.664396 0.317802 0.864885 O\n0.835604 0.817802 0.135115 O\n0.335604 0.182198 0.364885 O\n0.835604 0.317802 0.364885 O\n0.335604 0.682198 0.135115 O\n0.164396 0.182198 0.864885 O\n0.664396 0.817802 0.635115 O\n0.433538 0.644487 0.866095 O\n0.933538 0.355513 0.633905 O\n0.566462 0.855513 0.366095 O\n0.066462 0.144487 0.133905 O\n0.566462 0.355513 0.133905 O\n0.066462 0.644487 0.366095 O\n0.433538 0.144487 0.633905 O\n0.933538 0.855513 0.866095 O\n0.487718 0.014698 0.857884 O\n0.987718 0.985302 0.642116 O\n0.512282 0.485302 0.357884 O\n0.012282 0.514698 0.142116 O\n0.512282 0.985302 0.142116 O\n0.012282 0.014698 0.357884 O\n0.487718 0.514698 0.642116 O\n0.987718 0.485302 0.857884 O\n0.101055 0.023321 0.784915 O\n0.601055 0.976679 0.715085 O\n0.898945 0.476679 0.284915 O\n0.398945 0.523321 0.215085 O\n0.898945 0.976679 0.215085 O\n0.398945 0.023321 0.284915 O\n0.101055 0.523321 0.715085 O\n0.601055 0.476679 0.784915 O\n0.451746 0.478027 0.914697 O\n0.951746 0.521973 0.585303 O\n0.548254 0.021973 0.414697 O\n0.048254 0.978027 0.085303 O\n0.548254 0.521973 0.085303 O\n0.048254 0.478027 0.414697 O\n0.451746 0.978027 0.585303 O\n0.951746 0.021973 0.914697 O\n0.213527 0.733963 0.774468 O\n0.713527 0.266037 0.725532 O\n0.786473 0.766037 0.274468 O\n0.286473 0.233963 0.225532 O\n0.786473 0.266037 0.225532 O\n0.286473 0.733963 0.274468 O\n0.213527 0.233963 0.725532 O\n0.713527 0.766037 0.774468 O\n0.989336 0.748501 0.720334 O\n0.489336 0.251499 0.779666 O\n0.010664 0.751499 0.220334 O\n0.510664 0.248501 0.279666 O\n0.010664 0.251499 0.279666 O\n0.510664 0.748501 0.220334 O\n0.989336 0.248501 0.779666 O\n0.489336 0.751499 0.720334 O\n",
"nsites": 216,
"nelements": 6,
"elements": [
"Ga",
"P",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-Ga-H-N-O-P",
"density": 2.7884255170323224,
"density_atomic": 0.08362887118293001,
"volume": 2582.840075977123,
"volume_molar": 7.201030786158949,
"formula_full": "Ga24 P24 H48 C8 N8 O104",
"formula_reduced": "Ga3P3H6CNO13",
"formula_anonymous": "ABC3D3E6F13",
"energy": -1417.42386616,
"energy_per_atom": -6.562147528518518,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1343.08786616,
"band_gap": 0.5267,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 8.0000002,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:59.925000Z",
"spacegroup": 61
},
{
"id": "mp-1204768",
"created_at": "2022-09-04T14:45:09.620491Z",
"structure_string": "Li8 B48 H132 N28\n1.0\n8.699660 0.000000 -1.331811\n0.000000 15.399191 0.000000\n0.041098 0.000000 16.565425\nLi B H N\n8 48 132 28\ndirect\n0.686707 0.999387 0.814514 Li\n0.186707 0.500613 0.314514 Li\n0.313293 0.000613 0.185486 Li\n0.813293 0.499387 0.685486 Li\n0.672933 0.648921 0.057337 Li\n0.172933 0.851079 0.557337 Li\n0.327067 0.351079 0.942663 Li\n0.827067 0.148921 0.442663 Li\n0.152823 0.743503 0.824567 B\n0.652823 0.756497 0.324567 B\n0.847177 0.256497 0.175433 B\n0.347177 0.243503 0.675433 B\n0.328967 0.685549 0.848358 B\n0.828967 0.814451 0.348358 B\n0.671033 0.314451 0.151642 B\n0.171033 0.185549 0.651642 B\n0.329620 0.800967 0.845164 B\n0.829620 0.699033 0.345164 B\n0.670380 0.199033 0.154836 B\n0.170380 0.300967 0.654836 B\n0.165677 0.839135 0.885775 B\n0.665677 0.660865 0.385775 B\n0.834323 0.160865 0.114225 B\n0.334323 0.339135 0.614225 B\n0.063408 0.746954 0.914147 B\n0.563408 0.753046 0.414147 B\n0.936592 0.253046 0.085853 B\n0.436592 0.246954 0.585853 B\n0.164239 0.652201 0.891035 B\n0.664239 0.847799 0.391035 B\n0.835761 0.347799 0.108965 B\n0.335761 0.152201 0.608965 B\n0.450543 0.745342 0.924237 B\n0.950543 0.754658 0.424237 B\n0.549457 0.254658 0.075763 B\n0.049457 0.245342 0.575763 B\n0.349691 0.840068 0.947408 B\n0.849691 0.659932 0.447408 B\n0.650309 0.159932 0.052592 B\n0.150309 0.340068 0.552592 B\n0.184900 0.806605 0.989952 B\n0.684900 0.693395 0.489952 B\n0.815100 0.193395 0.010048 B\n0.315100 0.306605 0.510048 B\n0.184218 0.691117 0.993241 B\n0.684218 0.808883 0.493241 B\n0.815782 0.308883 0.006759 B\n0.315782 0.191117 0.506759 B\n0.348255 0.653331 0.952628 B\n0.848255 0.846669 0.452628 B\n0.651745 0.346669 0.047372 B\n0.151745 0.153331 0.547372 B\n0.360950 0.748847 0.013785 B\n0.860950 0.751153 0.513785 B\n0.639050 0.251153 0.986215 B\n0.139050 0.248847 0.486215 B\n0.879903 0.923008 0.935650 H\n0.379903 0.576992 0.435650 H\n0.120097 0.076992 0.064350 H\n0.620097 0.423008 0.564350 H\n0.700150 0.911490 0.949472 H\n0.200150 0.588510 0.449472 H\n0.299850 0.088510 0.050528 H\n0.799850 0.411490 0.550528 H\n0.790012 0.003359 0.974507 H\n0.290012 0.496641 0.474507 H\n0.209988 0.996641 0.025493 H\n0.709988 0.503359 0.525493 H\n0.702549 0.884777 0.685900 H\n0.202549 0.615223 0.185900 H\n0.297451 0.115223 0.314100 H\n0.797451 0.384777 0.814100 H\n0.635389 0.841581 0.763622 H\n0.135389 0.658419 0.263622 H\n0.364611 0.158419 0.236378 H\n0.864611 0.341581 0.736378 H\n0.820124 0.857487 0.768440 H\n0.320124 0.642513 0.268440 H\n0.179876 0.142513 0.231560 H\n0.679876 0.357487 0.731560 H\n0.882308 0.113574 0.751830 H\n0.382308 0.386426 0.251830 H\n0.117692 0.886426 0.248170 H\n0.617692 0.613574 0.748170 H\n0.778209 0.158794 0.814336 H\n0.278209 0.341206 0.314336 H\n0.221791 0.841206 0.185664 H\n0.721791 0.658794 0.685664 H\n0.701672 0.138046 0.720306 H\n0.201672 0.361954 0.220306 H\n0.298328 0.861954 0.279694 H\n0.798328 0.638046 0.779694 H\n0.480081 0.091095 0.872376 H\n0.980081 0.408905 0.372376 H\n0.519919 0.908905 0.127624 H\n0.019919 0.591095 0.627624 H\n0.398872 0.996527 0.848766 H\n0.898872 0.503473 0.348766 H\n0.601128 0.003473 0.151234 H\n0.101128 0.496527 0.651234 H\n0.403874 0.071309 0.777677 H\n0.903874 0.428691 0.277677 H\n0.596126 0.928691 0.222323 H\n0.096126 0.571309 0.722323 H\n0.908380 0.757030 0.076048 H\n0.408380 0.742970 0.576048 H\n0.091620 0.242970 0.923952 H\n0.591620 0.257030 0.423952 H\n0.849046 0.743809 0.165397 H\n0.349046 0.756191 0.665397 H\n0.150954 0.256191 0.834603 H\n0.650954 0.243809 0.334603 H\n0.755821 0.808172 0.097176 H\n0.255821 0.691828 0.597176 H\n0.244179 0.191828 0.902824 H\n0.744179 0.308172 0.402824 H\n0.800058 0.510814 0.000692 H\n0.300058 0.989186 0.500692 H\n0.199942 0.489186 0.999308 H\n0.699942 0.010814 0.499308 H\n0.882662 0.597981 0.968543 H\n0.382662 0.902019 0.468543 H\n0.117338 0.402019 0.031457 H\n0.617338 0.097981 0.531457 H\n0.710925 0.568346 0.924911 H\n0.210925 0.931654 0.424911 H\n0.289075 0.431654 0.075089 H\n0.789075 0.068346 0.575089 H\n0.651850 0.511842 0.151000 H\n0.151850 0.988158 0.651000 H\n0.348150 0.488158 0.849000 H\n0.848150 0.011842 0.349000 H\n0.494602 0.569712 0.144231 H\n0.994602 0.930288 0.644231 H\n0.505398 0.430288 0.855769 H\n0.005398 0.069712 0.355769 H\n0.646259 0.599347 0.207996 H\n0.146259 0.900653 0.707996 H\n0.353741 0.400653 0.792004 H\n0.853741 0.099347 0.292004 H\n0.132152 0.651917 0.046016 H\n0.632152 0.848083 0.546016 H\n0.867848 0.348083 0.953984 H\n0.367848 0.151917 0.453984 H\n0.413535 0.587263 0.976443 H\n0.913535 0.912737 0.476443 H\n0.586465 0.412737 0.023557 H\n0.086465 0.087263 0.523557 H\n0.078675 0.741848 0.757400 H\n0.578675 0.758152 0.257400 H\n0.921325 0.258152 0.242600 H\n0.421325 0.241848 0.742600 H\n0.379980 0.642367 0.797784 H\n0.879980 0.857633 0.297784 H\n0.620020 0.357633 0.202216 H\n0.120020 0.142367 0.702216 H\n0.381293 0.840102 0.792347 H\n0.881293 0.659898 0.292347 H\n0.618707 0.159898 0.207653 H\n0.118707 0.340102 0.707653 H\n0.101047 0.905424 0.861959 H\n0.601047 0.594576 0.361959 H\n0.898953 0.094576 0.138041 H\n0.398953 0.405424 0.638041 H\n0.925731 0.747686 0.910487 H\n0.425731 0.752314 0.410487 H\n0.074269 0.252314 0.089513 H\n0.574269 0.247686 0.589513 H\n0.098158 0.585268 0.871178 H\n0.598158 0.914732 0.371178 H\n0.901842 0.414732 0.128822 H\n0.401842 0.085268 0.628822 H\n0.133122 0.849473 0.040222 H\n0.633122 0.650527 0.540222 H\n0.866878 0.150527 0.959778 H\n0.366878 0.349473 0.459778 H\n0.435094 0.750538 0.081062 H\n0.935094 0.749462 0.581062 H\n0.564906 0.249462 0.918938 H\n0.064906 0.250538 0.418938 H\n0.588321 0.744704 0.927912 H\n0.088321 0.755296 0.427912 H\n0.411679 0.255296 0.072088 H\n0.911679 0.244704 0.572088 H\n0.415881 0.906849 0.967614 H\n0.915881 0.593151 0.467614 H\n0.584119 0.093151 0.032386 H\n0.084119 0.406849 0.532386 H\n0.776948 0.954817 0.931839 N\n0.276948 0.545183 0.431839 N\n0.223052 0.045183 0.068161 N\n0.723052 0.454817 0.568161 N\n0.715009 0.884685 0.748214 N\n0.215009 0.615315 0.248214 N\n0.284991 0.115315 0.251786 N\n0.784991 0.384685 0.751786 N\n0.775204 0.113613 0.768724 N\n0.275204 0.386387 0.268724 N\n0.224796 0.886387 0.231276 N\n0.724796 0.613613 0.731276 N\n0.465635 0.043788 0.828472 N\n0.965635 0.456212 0.328472 N\n0.534365 0.956212 0.171528 N\n0.034365 0.543788 0.671528 N\n0.812611 0.750377 0.103982 N\n0.312611 0.749623 0.603982 N\n0.187389 0.249623 0.896018 N\n0.687389 0.250377 0.396018 N\n0.780090 0.572933 0.980006 N\n0.280090 0.927067 0.480006 N\n0.219910 0.427067 0.019994 N\n0.719910 0.072933 0.519994 N\n0.611636 0.574133 0.150943 N\n0.111636 0.925867 0.650943 N\n0.388364 0.425867 0.849057 N\n0.888364 0.074133 0.349057 N\n",
"nsites": 216,
"nelements": 4,
"elements": [
"Li",
"B",
"H",
"N"
],
"chemical_system": "B-H-Li-N",
"density": 0.8225311491921048,
"density_atomic": 0.09729400208905281,
"volume": 2220.0751882145423,
"volume_molar": 6.18963207463494,
"formula_full": "Li8 B48 H132 N28",
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{
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{
"id": "mp-1199429",
"created_at": "2022-09-04T14:41:06.912984Z",
"structure_string": "Ca36 Co18 Si36 O126\n1.0\n0.000000 0.000000 5.081583\n23.757563 0.000000 0.000000\n0.000000 23.708002 0.000000\nCa Co Si O\n36 18 36 126\ndirect\n0.499267 0.392413 0.553233 Ca\n0.499267 0.607587 0.446767 Ca\n0.500733 0.892413 0.946767 Ca\n0.500733 0.107587 0.053233 Ca\n0.511940 0.385198 0.892466 Ca\n0.511940 0.614802 0.107534 Ca\n0.488060 0.885198 0.607534 Ca\n0.488060 0.114802 0.392466 Ca\n0.499476 0.444799 0.725573 Ca\n0.499476 0.555201 0.274427 Ca\n0.500524 0.944799 0.774427 Ca\n0.500524 0.055201 0.225573 Ca\n0.486630 0.225155 0.610968 Ca\n0.486630 0.774845 0.389032 Ca\n0.513370 0.725155 0.889032 Ca\n0.513370 0.274845 0.110968 Ca\n0.525502 0.231845 0.950324 Ca\n0.525502 0.768155 0.049676 Ca\n0.474498 0.731845 0.549676 Ca\n0.474498 0.268155 0.450324 Ca\n0.476670 0.284569 0.764822 Ca\n0.476670 0.715431 0.235178 Ca\n0.523330 0.784569 0.735178 Ca\n0.523330 0.215431 0.264822 Ca\n0.478028 0.058956 0.552595 Ca\n0.478028 0.941044 0.447405 Ca\n0.521972 0.558956 0.947405 Ca\n0.521972 0.441044 0.052595 Ca\n0.484927 0.049162 0.898416 Ca\n0.484927 0.950838 0.101584 Ca\n0.515073 0.549162 0.601584 Ca\n0.515073 0.450838 0.398416 Ca\n0.506249 0.097752 0.712202 Ca\n0.506249 0.902248 0.287798 Ca\n0.493751 0.597752 0.787798 Ca\n0.493751 0.402248 0.212202 Ca\n0.005375 0.500000 0.500000 Co\n0.994625 -0.000000 -0.000000 Co\n0.992626 0.493440 0.836322 Co\n0.992626 0.506560 0.163678 Co\n0.007374 0.993440 0.663678 Co\n0.007374 0.006560 0.336322 Co\n0.989320 0.336670 0.661263 Co\n0.989320 0.663330 0.338737 Co\n0.010680 0.836670 0.838737 Co\n0.010680 0.163330 0.161263 Co\n0.989212 0.166331 0.502140 Co\n0.989212 0.833669 0.497860 Co\n0.010788 0.666331 0.997860 Co\n0.010788 0.333669 0.002140 Co\n0.994694 0.165207 0.830292 Co\n0.994694 0.834793 0.169708 Co\n0.005306 0.665207 0.669708 Co\n0.005306 0.334793 0.330292 Co\n0.070114 0.458057 0.620726 Si\n0.070114 0.541943 0.379274 Si\n0.929886 0.958057 0.879274 Si\n0.929886 0.041943 0.120726 Si\n0.083550 0.450877 0.955905 Si\n0.083550 0.549122 0.044095 Si\n0.916450 0.950878 0.544095 Si\n0.916450 0.049122 0.455905 Si\n0.930950 0.373982 0.785431 Si\n0.930950 0.626018 0.214569 Si\n0.069050 0.873982 0.714569 Si\n0.069050 0.126018 0.285431 Si\n0.925450 0.287930 0.541226 Si\n0.925450 0.712070 0.458774 Si\n0.074550 0.787930 0.958774 Si\n0.074550 0.212070 0.041226 Si\n0.956076 0.285283 0.881983 Si\n0.956076 0.714717 0.118017 Si\n0.043924 0.785283 0.618017 Si\n0.043924 0.214717 0.381983 Si\n0.038964 0.216906 0.709957 Si\n0.038964 0.783094 0.290043 Si\n0.961036 0.716906 0.790043 Si\n0.961036 0.283094 0.209957 Si\n0.053127 0.118657 0.622724 Si\n0.053127 0.881343 0.377276 Si\n0.946873 0.618657 0.877276 Si\n0.946873 0.381343 0.122724 Si\n0.050386 0.117382 0.951525 Si\n0.050386 0.882618 0.048475 Si\n0.949614 0.617382 0.548475 Si\n0.949614 0.382618 0.451525 Si\n0.941379 0.044422 0.779651 Si\n0.941379 0.955578 0.220349 Si\n0.058621 0.544422 0.720349 Si\n0.058621 0.455578 0.279651 Si\n0.181732 0.508364 0.664930 O\n0.181732 0.491636 0.335070 O\n0.818268 0.008364 0.835070 O\n0.818268 0.991636 0.164930 O\n0.824602 0.326167 0.485433 O\n0.824602 0.673833 0.514567 O\n0.175398 0.826167 0.014567 O\n0.175398 0.173833 0.985433 O\n0.827992 0.320377 0.826375 O\n0.827992 0.679623 0.173625 O\n0.172008 0.820377 0.673625 O\n0.172008 0.179623 0.326375 O\n0.160733 0.160211 0.675474 O\n0.160733 0.839789 0.324526 O\n0.839267 0.660211 0.824526 O\n0.839267 0.339789 0.175474 O\n0.795557 -0.000000 0.500000 O\n0.204443 0.500000 -0.000000 O\n0.752724 0.457903 0.617665 O\n0.752724 0.542097 0.382335 O\n0.247276 0.957903 0.882335 O\n0.247276 0.042097 0.117665 O\n0.765865 0.449304 0.958053 O\n0.765865 0.550696 0.041947 O\n0.234135 0.949304 0.541947 O\n0.234135 0.050696 0.458053 O\n0.247809 0.375374 0.780880 O\n0.247809 0.624626 0.219120 O\n0.752191 0.875374 0.719120 O\n0.752191 0.124627 0.280880 O\n0.242956 0.284163 0.543173 O\n0.242956 0.715837 0.456827 O\n0.757044 0.784163 0.956827 O\n0.757044 0.215837 0.043173 O\n0.272189 0.291627 0.885554 O\n0.272189 0.708373 0.114446 O\n0.727811 0.791627 0.614446 O\n0.727811 0.208373 0.385554 O\n0.723180 0.221295 0.703125 O\n0.723180 0.778705 0.296875 O\n0.276820 0.721295 0.796875 O\n0.276820 0.278705 0.203125 O\n0.735842 0.115099 0.621051 O\n0.735842 0.884901 0.378949 O\n0.264158 0.615099 0.878949 O\n0.264158 0.384901 0.121051 O\n0.734323 0.113803 0.958540 O\n0.734323 0.886197 0.041460 O\n0.265677 0.613803 0.541460 O\n0.265677 0.386197 0.458540 O\n0.256743 0.037761 0.774568 O\n0.256743 0.962239 0.225432 O\n0.743257 0.537761 0.725432 O\n0.743257 0.462239 0.274568 O\n0.229394 0.475533 0.562733 O\n0.229394 0.524467 0.437267 O\n0.770606 0.975533 0.937267 O\n0.770606 0.024467 0.062733 O\n0.219608 0.400635 0.642266 O\n0.219608 0.599365 0.357734 O\n0.780392 0.900635 0.857734 O\n0.780392 0.099365 0.142266 O\n0.226520 0.466456 0.896129 O\n0.226520 0.533544 0.103871 O\n0.773480 0.966456 0.603871 O\n0.773480 0.033544 0.396129 O\n0.243750 0.395147 0.979090 O\n0.243750 0.604853 0.020910 O\n0.756250 0.895147 0.520910 O\n0.756250 0.104853 0.479090 O\n0.772095 0.361061 0.726167 O\n0.772095 0.638939 0.273833 O\n0.227905 0.861061 0.773833 O\n0.227905 0.138939 0.226167 O\n0.777888 0.428555 0.812888 O\n0.777888 0.571445 0.187112 O\n0.222112 0.928555 0.687112 O\n0.222112 0.071445 0.312888 O\n0.773506 0.317302 0.594892 O\n0.773506 0.682698 0.405108 O\n0.226494 0.817302 0.905108 O\n0.226494 0.182698 0.094892 O\n0.767181 0.228495 0.530020 O\n0.767181 0.771505 0.469980 O\n0.232819 0.728495 0.969980 O\n0.232819 0.271505 0.030020 O\n0.795957 0.314427 0.935763 O\n0.795957 0.685573 0.064237 O\n0.204043 0.814427 0.564237 O\n0.204043 0.185573 0.435763 O\n0.828944 0.222344 0.878378 O\n0.828944 0.777656 0.121622 O\n0.171056 0.722344 0.621622 O\n0.171056 0.277656 0.378378 O\n0.163029 0.213306 0.773276 O\n0.163029 0.786694 0.226724 O\n0.836971 0.713306 0.726724 O\n0.836971 0.286694 0.273276 O\n0.202502 0.269569 0.680144 O\n0.202502 0.730431 0.319856 O\n0.797498 0.769569 0.819856 O\n0.797498 0.230431 0.180144 O\n0.206982 0.144136 0.567210 O\n0.206982 0.855864 0.432790 O\n0.793018 0.644136 0.932790 O\n0.793018 0.355864 0.067210 O\n0.209570 0.059285 0.636121 O\n0.209570 0.940715 0.363879 O\n0.790430 0.559285 0.863879 O\n0.790430 0.440715 0.136121 O\n0.171025 0.119164 0.887791 O\n0.171025 0.880836 0.112209 O\n0.828975 0.619164 0.612209 O\n0.828975 0.380836 0.387791 O\n0.216067 0.065257 0.981869 O\n0.216067 0.934743 0.018131 O\n0.783933 0.565257 0.518131 O\n0.783933 0.434743 0.481869 O\n0.776608 0.015491 0.726714 O\n0.776608 0.984509 0.273286 O\n0.223392 0.515491 0.773286 O\n0.223392 0.484509 0.226714 O\n0.816743 0.107627 0.784403 O\n0.816743 0.892373 0.215597 O\n0.183257 0.607627 0.715597 O\n0.183257 0.392373 0.284403 O\n",
"nsites": 216,
"nelements": 4,
"elements": [
"Ca",
"Co",
"Si",
"O"
],
"chemical_system": "Ca-Co-O-Si",
"density": 3.2086777266514117,
"density_atomic": 0.07546713845586353,
"volume": 2862.1729194929817,
"volume_molar": 7.979818611410594,
"formula_full": "Ca36 Co18 Si36 O126",
"formula_reduced": "Ca2CoSi2O7",
"formula_anonymous": "AB2C2D7",
"energy": -1679.98678285,
"energy_per_atom": -7.777716587268519,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1563.94078285,
"band_gap": 3.096,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 54.0001085,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:59.369000Z",
"spacegroup": 18
}
]
}