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{
"id": "mp-15380",
"created_at": "2022-09-04T14:41:26.862477Z",
"structure_string": "Sb36 Se16 F156\n1.0\n13.739167 0.000000 0.000000\n0.000000 15.970288 -0.618092\n0.000000 0.018832 17.443680\nF Se Sb\n156 16 36\ndirect\n0.478813 0.932883 0.969387 F\n0.978813 0.067117 0.530613 F\n0.521187 0.067117 0.030613 F\n0.021187 0.932883 0.469387 F\n0.671385 0.991386 0.949386 F\n0.171385 0.008614 0.550614 F\n0.328615 0.008614 0.050614 F\n0.828615 0.991386 0.449386 F\n0.517931 0.565532 0.969859 F\n0.017931 0.434468 0.530141 F\n0.482069 0.434468 0.030141 F\n0.982069 0.565532 0.469859 F\n0.321866 0.505618 0.966079 F\n0.821866 0.494382 0.533921 F\n0.678134 0.494382 0.033921 F\n0.178134 0.505618 0.466079 F\n0.564156 0.909872 0.832937 F\n0.064156 0.090128 0.667063 F\n0.435844 0.090128 0.167063 F\n0.935844 0.909872 0.332937 F\n0.555936 0.823842 0.693328 F\n0.055936 0.176158 0.806672 F\n0.444064 0.176158 0.306672 F\n0.944064 0.823842 0.193328 F\n0.490651 0.748734 0.822713 F\n0.990651 0.251266 0.677287 F\n0.509349 0.251266 0.177287 F\n0.009349 0.748734 0.322713 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F\n0.203628 0.638024 0.051867 F\n0.703628 0.361976 0.448133 F\n0.621757 0.171187 0.932354 F\n0.121757 0.828813 0.567646 F\n0.378243 0.828813 0.067646 F\n0.878243 0.171187 0.432354 F\n0.815565 0.193201 0.957470 F\n0.315565 0.806799 0.542530 F\n0.184435 0.806799 0.042530 F\n0.684435 0.193201 0.457470 F\n0.602707 0.339867 0.920540 F\n0.102707 0.660133 0.579460 F\n0.397293 0.660133 0.079460 F\n0.897293 0.339867 0.420540 F\n0.184386 0.310127 0.981115 F\n0.684386 0.689873 0.518885 F\n0.815614 0.689873 0.018885 F\n0.315614 0.310127 0.481115 F\n0.393090 0.162790 0.925719 F\n0.893090 0.837210 0.574281 F\n0.606910 0.837210 0.074281 F\n0.106910 0.162790 0.425719 F\n0.373406 0.331208 0.941112 F\n0.873406 0.668792 0.558888 F\n0.626594 0.668792 0.058888 F\n0.126594 0.331208 0.441112 F\n0.201601 0.140301 0.962737 F\n0.701601 0.859699 0.537263 F\n0.798399 0.859699 0.037263 F\n0.298399 0.140301 0.462737 F\n0.250730 0.240900 0.847128 F\n0.750730 0.759100 0.652872 F\n0.749270 0.759100 0.152872 F\n0.249270 0.240900 0.347128 F\n0.326023 0.230414 0.058415 F\n0.826023 0.769586 0.441585 F\n0.673977 0.769586 0.941585 F\n0.173977 0.230414 0.558415 F\n0.990335 0.827785 0.901177 F\n0.490335 0.172215 0.598823 F\n0.009665 0.172215 0.098823 F\n0.509665 0.827785 0.401177 F\n0.966002 0.684811 0.720970 F\n0.466002 0.315189 0.779030 F\n0.033998 0.315189 0.279030 F\n0.533998 0.684811 0.220970 F\n0.113944 0.731746 0.817308 F\n0.613944 0.268254 0.682692 F\n0.886056 0.268254 0.182692 F\n0.386056 0.731746 0.317308 F\n0.840205 0.779627 0.810275 F\n0.340205 0.220373 0.689725 F\n0.159795 0.220373 0.189725 F\n0.659795 0.779627 0.310275 F\n0.950011 0.663728 0.873836 F\n0.450011 0.336272 0.626164 F\n0.049989 0.336272 0.126164 F\n0.549989 0.663728 0.373836 F\n0.000763 0.851840 0.746986 F\n0.500763 0.148160 0.753014 F\n0.999237 0.148160 0.253014 F\n0.499237 0.851840 0.246986 F\n0.613569 0.987866 0.473511 Se\n0.113569 0.012134 0.026489 Se\n0.386431 0.012134 0.526489 Se\n0.886431 0.987866 0.973511 Se\n0.515537 0.930519 0.565574 Se\n0.015537 0.069481 0.934426 Se\n0.484463 0.069481 0.434426 Se\n0.984463 0.930519 0.065574 Se\n0.595515 0.514263 0.445106 Se\n0.095515 0.485737 0.054894 Se\n0.404485 0.485737 0.554894 Se\n0.904485 0.514263 0.945106 Se\n0.467764 0.596968 0.489268 Se\n0.967764 0.403032 0.010732 Se\n0.532236 0.403032 0.510732 Se\n0.032236 0.596968 0.989268 Se\n0.548409 0.030831 0.910898 Sb\n0.048409 0.969169 0.589102 Sb\n0.451591 0.969169 0.089102 Sb\n0.951591 0.030831 0.410898 Sb\n0.437751 0.465012 0.915855 Sb\n0.937751 0.534988 0.584145 Sb\n0.562249 0.534988 0.084145 Sb\n0.062249 0.465012 0.415855 Sb\n0.623801 0.802787 0.787468 Sb\n0.123801 0.197213 0.712532 Sb\n0.376199 0.197213 0.212532 Sb\n0.876199 0.802787 0.287468 Sb\n0.352372 0.688002 0.793628 Sb\n0.852372 0.311998 0.706372 Sb\n0.647628 0.311998 0.206372 Sb\n0.147628 0.688002 0.293628 Sb\n0.186473 0.467297 0.755480 Sb\n0.686473 0.532703 0.744520 Sb\n0.813527 0.532703 0.244520 Sb\n0.313527 0.467297 0.255480 Sb\n0.774652 0.031163 0.731496 Sb\n0.274652 0.968837 0.768504 Sb\n0.225348 0.968837 0.268504 Sb\n0.725348 0.031163 0.231496 Sb\n0.709393 0.267114 0.939422 Sb\n0.209393 0.732886 0.560578 Sb\n0.290607 0.732886 0.060578 Sb\n0.790607 0.267114 0.439422 Sb\n0.287097 0.235157 0.952535 Sb\n0.787097 0.764843 0.547465 Sb\n0.712903 0.764843 0.047465 Sb\n0.212903 0.235157 0.452535 Sb\n0.978113 0.758256 0.809343 Sb\n0.478113 0.241744 0.690657 Sb\n0.021887 0.241744 0.190657 Sb\n0.521887 0.758256 0.309343 Sb\n",
"nsites": 208,
"nelements": 3,
"elements": [
"F",
"Se",
"Sb"
],
"chemical_system": "F-Sb-Se",
"density": 3.735481531083782,
"density_atomic": 0.05434178848519922,
"volume": 3827.6252180520673,
"volume_molar": 11.08197011520925,
"formula_full": "Sb36 Se16 F156",
"formula_reduced": "Sb9Se4F39",
"formula_anonymous": "A4B9C39",
"energy": -1024.93168621,
"energy_per_atom": -4.927556183701923,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -945.3076862100002,
"band_gap": 1.9267,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 9.1e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:21.841000Z",
"spacegroup": 14
},
{
"id": "mp-3974",
"created_at": "2022-09-04T14:41:56.497136Z",
"structure_string": "Ba60 B48 O132\n1.0\n9.738237 0.000000 0.000000\n0.000000 16.924484 0.000000\n0.000000 0.000000 23.203220\nB O Ba\n48 132 60\ndirect\n0.123820 0.991614 0.158000 B\n0.623820 0.508386 0.842000 B\n0.876180 0.491614 0.342000 B\n0.376180 0.008386 0.658000 B\n0.058971 0.690600 0.491373 B\n0.558971 0.809400 0.508627 B\n0.941029 0.190600 0.008627 B\n0.441029 0.309400 0.991373 B\n0.075498 0.305100 0.507698 B\n0.575498 0.194900 0.492302 B\n0.924502 0.805100 0.992302 B\n0.424502 0.694900 0.007698 B\n0.136411 0.007257 0.840466 B\n0.636411 0.492743 0.159534 B\n0.863589 0.507257 0.659534 B\n0.363589 0.992743 0.340466 B\n0.109945 0.004607 0.515087 B\n0.609945 0.495393 0.484913 B\n0.890055 0.504607 0.984913 B\n0.390055 0.995393 0.015087 B\n0.225529 0.576316 0.761391 B\n0.725529 0.923684 0.238609 B\n0.774471 0.076316 0.738609 B\n0.274471 0.423684 0.261391 B\n0.067455 0.325226 0.151199 B\n0.567455 0.174774 0.848801 B\n0.932545 0.825226 0.348801 B\n0.432545 0.674774 0.651199 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H\n0.211656 0.663871 0.282776 H\n0.211656 0.836129 0.782776 H\n0.788344 0.336129 0.717224 H\n0.675432 0.095987 0.181040 H\n0.324568 0.595987 0.318960 H\n0.324568 0.904013 0.818960 H\n0.675432 0.404013 0.681040 H\n0.473064 0.311290 0.259680 H\n0.526936 0.811290 0.240320 H\n0.526936 0.688710 0.740320 H\n0.473064 0.188710 0.759680 H\n0.665025 0.297186 0.259902 H\n0.334975 0.797186 0.240098 H\n0.334975 0.702814 0.740098 H\n0.665025 0.202814 0.759902 H\n0.550441 0.314642 0.190158 H\n0.449559 0.814642 0.309842 H\n0.449559 0.685358 0.809842 H\n0.550441 0.185358 0.690158 H\n0.069949 0.297706 0.210403 C\n0.930051 0.797706 0.289597 C\n0.930051 0.702294 0.789597 C\n0.069949 0.202294 0.710403 C\n0.205081 0.443344 0.227444 C\n0.794919 0.943344 0.272556 C\n0.794919 0.556656 0.772556 C\n0.205081 0.056656 0.727444 C\n0.919159 0.420367 0.141796 C\n0.080841 0.920367 0.358204 C\n0.080841 0.579633 0.858204 C\n0.919159 0.079633 0.641796 C\n0.185300 0.510158 0.064950 C\n0.814700 0.010158 0.435050 C\n0.814700 0.489842 0.935050 C\n0.185300 0.989842 0.564950 C\n0.263953 0.390740 0.985250 C\n0.736047 0.890740 0.514750 C\n0.736047 0.609260 0.014750 C\n0.263953 0.109260 0.485250 C\n0.483225 0.440700 0.093993 C\n0.516775 0.940700 0.406007 C\n0.516775 0.559300 0.906007 C\n0.483225 0.059300 0.593993 C\n0.901486 0.264439 0.023840 C\n0.098514 0.764439 0.476160 C\n0.098514 0.735561 0.976160 C\n0.901486 0.235561 0.523840 C\n0.973810 0.240701 0.895257 C\n0.026190 0.740701 0.604743 C\n0.026190 0.759299 0.104743 C\n0.973810 0.259299 0.395257 C\n0.874798 0.119631 0.968517 C\n0.125202 0.619631 0.531483 C\n0.125202 0.880369 0.031483 C\n0.874798 0.380369 0.468517 C\n0.209859 0.067353 0.920313 C\n0.790141 0.567353 0.579687 C\n0.790141 0.932647 0.079687 C\n0.209859 0.432647 0.420313 C\n0.399884 0.197259 0.919125 C\n0.600116 0.697259 0.580875 C\n0.600116 0.802741 0.080875 C\n0.399884 0.302741 0.419125 C\n0.440844 0.097422 0.028005 C\n0.559156 0.597422 0.471995 C\n0.559156 0.902578 0.971995 C\n0.440844 0.402578 0.528005 C\n0.082630 0.096803 0.136283 C\n0.917370 0.596803 0.363717 C\n0.917370 0.903197 0.863717 C\n0.082630 0.403197 0.636283 C\n0.345512 0.013693 0.197000 C\n0.654488 0.513693 0.303000 C\n0.654488 0.986307 0.803000 C\n0.345512 0.486307 0.697000 C\n0.170404 0.106738 0.272892 C\n0.829596 0.606738 0.227108 C\n0.829596 0.893262 0.727108 C\n0.170404 0.393262 0.772892 C\n0.546568 0.151122 0.304445 C\n0.453432 0.651122 0.195555 C\n0.453432 0.848878 0.695555 C\n0.546568 0.348878 0.804445 C\n0.683427 0.153130 0.187755 C\n0.316573 0.653130 0.312245 C\n0.316573 0.846870 0.812245 C\n0.683427 0.346870 0.687755 C\n0.555036 0.287257 0.234116 C\n0.444964 0.787257 0.265884 C\n0.444964 0.712743 0.765884 C\n0.555036 0.212743 0.734116 C\n0.210287 0.357609 0.111254 N\n0.789713 0.857609 0.388746 N\n0.789713 0.642391 0.888746 N\n0.210287 0.142391 0.611254 N\n0.175670 0.188901 0.008272 N\n0.824330 0.688901 0.491728 N\n0.824330 0.811099 0.991728 N\n0.175670 0.311099 0.508272 N\n0.352647 0.173515 0.181407 N\n0.647353 0.673515 0.318593 N\n0.647353 0.826485 0.818593 N\n0.352647 0.326485 0.681407 N\n0.461387 0.264647 0.075890 F\n0.538613 0.764647 0.424110 F\n0.538613 0.735353 0.924110 F\n0.461387 0.235353 0.575890 F\n",
"nsites": 332,
"nelements": 6,
"elements": [
"U",
"Si",
"H",
"C",
"N",
"F"
],
"chemical_system": "C-F-H-N-Si-U",
"density": 1.2846942018335714,
"density_atomic": 0.0869892209271243,
"volume": 3816.564816440129,
"volume_molar": 6.922858597670488,
"formula_full": "U4 Si24 H216 C72 N12 F4",
"formula_reduced": "USi6H54C18N3F",
"formula_anonymous": "ABC3D6E18F54",
"energy": -1787.11864211,
"energy_per_atom": -5.38288747623494,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1780.93864211,
"band_gap": 0.2791,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0129413,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:20.719000Z",
"spacegroup": 14
},
{
"id": "mp-1205290",
"created_at": "2022-09-04T14:46:59.423611Z",
"structure_string": "Zn216 Ru36\n1.0\n15.625550 0.000000 0.000000\n0.000000 15.625550 0.000000\n0.000000 0.000000 15.625550\nZn Ru\n216 36\ndirect\n0.113881 0.452543 0.474951 Zn\n0.386119 0.547457 0.974951 Zn\n0.886119 0.952543 0.025049 Zn\n0.613881 0.047457 0.525049 Zn\n0.452543 0.474951 0.113881 Zn\n0.547457 0.974951 0.386119 Zn\n0.952543 0.025049 0.886119 Zn\n0.047457 0.525049 0.613881 Zn\n0.474951 0.113881 0.452543 Zn\n0.974951 0.386119 0.547457 Zn\n0.025049 0.886119 0.952543 Zn\n0.525049 0.613881 0.047457 Zn\n0.636119 0.275049 0.297457 Zn\n0.363881 0.775049 0.202543 Zn\n0.863881 0.724951 0.797457 Zn\n0.136119 0.224951 0.702543 Zn\n0.297457 0.636119 0.275049 Zn\n0.202543 0.363881 0.775049 Zn\n0.797457 0.863881 0.724951 Zn\n0.702543 0.136119 0.224951 Zn\n0.275049 0.297457 0.636119 Zn\n0.775049 0.202543 0.363881 Zn\n0.724951 0.797457 0.863881 Zn\n0.224951 0.702543 0.136119 Zn\n0.148634 0.036823 0.686905 Zn\n0.351367 0.963177 0.186905 Zn\n0.851367 0.536823 0.813095 Zn\n0.648633 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Zn\n0.272505 0.478662 0.462505 Zn\n0.772505 0.021338 0.537495 Zn\n0.727495 0.978662 0.037495 Zn\n0.227495 0.521338 0.962505 Zn\n0.289248 0.134464 0.723864 Zn\n0.210752 0.865536 0.223864 Zn\n0.710752 0.634464 0.776136 Zn\n0.789248 0.365536 0.276136 Zn\n0.134464 0.723864 0.289248 Zn\n0.865536 0.223864 0.210752 Zn\n0.634464 0.776136 0.710752 Zn\n0.365536 0.276136 0.789248 Zn\n0.723864 0.289248 0.134464 Zn\n0.223864 0.210752 0.865536 Zn\n0.776136 0.710752 0.634464 Zn\n0.276136 0.789248 0.365536 Zn\n0.460752 0.026136 0.615536 Zn\n0.539248 0.526136 0.884464 Zn\n0.039248 0.973864 0.115536 Zn\n0.960752 0.473864 0.384464 Zn\n0.615536 0.460752 0.026136 Zn\n0.884464 0.539248 0.526136 Zn\n0.115536 0.039248 0.973864 Zn\n0.384464 0.960752 0.473864 Zn\n0.026136 0.615536 0.460752 Zn\n0.526136 0.884464 0.539248 Zn\n0.973864 0.115536 0.039248 Zn\n0.473864 0.384464 0.960752 Zn\n0.147865 0.740023 0.463195 Zn\n0.352135 0.259977 0.963195 Zn\n0.852135 0.240023 0.036805 Zn\n0.647865 0.759977 0.536805 Zn\n0.740023 0.463195 0.147865 Zn\n0.259977 0.963195 0.352135 Zn\n0.240023 0.036805 0.852135 Zn\n0.759977 0.536805 0.647865 Zn\n0.463195 0.147865 0.740023 Zn\n0.963195 0.352135 0.259977 Zn\n0.036805 0.852135 0.240023 Zn\n0.536805 0.647865 0.759977 Zn\n0.602135 0.286805 0.009977 Zn\n0.397865 0.786805 0.490023 Zn\n0.897865 0.713195 0.509977 Zn\n0.102135 0.213195 0.990023 Zn\n0.009977 0.602135 0.286805 Zn\n0.490023 0.397865 0.786805 Zn\n0.509977 0.897865 0.713195 Zn\n0.990023 0.102135 0.213195 Zn\n0.286805 0.009977 0.602135 Zn\n0.786805 0.490023 0.397865 Zn\n0.713195 0.509977 0.897865 Zn\n0.213195 0.990023 0.102135 Zn\n0.134588 0.013605 0.474597 Zn\n0.365412 0.986395 0.974597 Zn\n0.865412 0.513605 0.025403 Zn\n0.634588 0.486395 0.525403 Zn\n0.013605 0.474597 0.134588 Zn\n0.986395 0.974597 0.365412 Zn\n0.513605 0.025403 0.865412 Zn\n0.486395 0.525403 0.634588 Zn\n0.474597 0.134588 0.013605 Zn\n0.974597 0.365412 0.986395 Zn\n0.025403 0.865412 0.513605 Zn\n0.525403 0.634588 0.486395 Zn\n0.615412 0.275403 0.736395 Zn\n0.384588 0.775403 0.763605 Zn\n0.884588 0.724597 0.236395 Zn\n0.115412 0.224597 0.263605 Zn\n0.736395 0.615412 0.275403 Zn\n0.763605 0.384588 0.775403 Zn\n0.236395 0.884588 0.724597 Zn\n0.263605 0.115412 0.224597 Zn\n0.275403 0.736395 0.615412 Zn\n0.775403 0.763605 0.384588 Zn\n0.724597 0.236395 0.884588 Zn\n0.224597 0.263605 0.115412 Zn\n0.819014 0.930986 0.375000 Zn\n0.680986 0.069014 0.875000 Zn\n0.180986 0.430986 0.125000 Zn\n0.319014 0.569014 0.625000 Zn\n0.930986 0.375000 0.819014 Zn\n0.069014 0.875000 0.680986 Zn\n0.430986 0.125000 0.180986 Zn\n0.569014 0.625000 0.319014 Zn\n0.375000 0.819014 0.930986 Zn\n0.875000 0.680986 0.069014 Zn\n0.125000 0.180986 0.430986 Zn\n0.625000 0.319014 0.569014 Zn\n0.701532 0.048468 0.375000 Zn\n0.798468 0.951532 0.875000 Zn\n0.298468 0.548468 0.125000 Zn\n0.201532 0.451532 0.625000 Zn\n0.048468 0.375000 0.701532 Zn\n0.951532 0.875000 0.798468 Zn\n0.548468 0.125000 0.298468 Zn\n0.451532 0.625000 0.201532 Zn\n0.375000 0.701532 0.048468 Zn\n0.875000 0.798468 0.951532 Zn\n0.125000 0.298468 0.548468 Zn\n0.625000 0.201532 0.451532 Zn\n0.974561 0.775439 0.375000 Zn\n0.525439 0.224561 0.875000 Zn\n0.025439 0.275439 0.125000 Zn\n0.474561 0.724561 0.625000 Zn\n0.775439 0.375000 0.974561 Zn\n0.224561 0.875000 0.525439 Zn\n0.275439 0.125000 0.025439 Zn\n0.724561 0.625000 0.474561 Zn\n0.375000 0.974561 0.775439 Zn\n0.875000 0.525439 0.224561 Zn\n0.125000 0.025439 0.275439 Zn\n0.625000 0.474561 0.724561 Zn\n0.167360 0.582640 0.375000 Zn\n0.332640 0.417360 0.875000 Zn\n0.832640 0.082640 0.125000 Zn\n0.667360 0.917360 0.625000 Zn\n0.582640 0.375000 0.167360 Zn\n0.417360 0.875000 0.332640 Zn\n0.082640 0.125000 0.832640 Zn\n0.917360 0.625000 0.667360 Zn\n0.375000 0.167360 0.582640 Zn\n0.875000 0.332640 0.417360 Zn\n0.125000 0.832640 0.082640 Zn\n0.625000 0.667360 0.917360 Zn\n0.209579 0.150331 0.575548 Ru\n0.290421 0.849669 0.075548 Ru\n0.790421 0.650331 0.924452 Ru\n0.709579 0.349669 0.424452 Ru\n0.150331 0.575548 0.209579 Ru\n0.849669 0.075548 0.290421 Ru\n0.650331 0.924452 0.790421 Ru\n0.349669 0.424452 0.709579 Ru\n0.575548 0.209579 0.150331 Ru\n0.075548 0.290421 0.849669 Ru\n0.924452 0.790421 0.650331 Ru\n0.424452 0.709579 0.349669 Ru\n0.540421 0.174452 0.599669 Ru\n0.459579 0.674452 0.900331 Ru\n0.959579 0.825548 0.099669 Ru\n0.040421 0.325548 0.400331 Ru\n0.599669 0.540421 0.174452 Ru\n0.900331 0.459579 0.674452 Ru\n0.099669 0.959579 0.825548 Ru\n0.400331 0.040421 0.325548 Ru\n0.174452 0.599669 0.540421 Ru\n0.674452 0.900331 0.459579 Ru\n0.825548 0.099669 0.959579 Ru\n0.325548 0.400331 0.040421 Ru\n0.126769 0.873231 0.373231 Ru\n0.373231 0.126769 0.873231 Ru\n0.873231 0.373231 0.126769 Ru\n0.626769 0.626769 0.626769 Ru\n0.623231 0.376769 0.876769 Ru\n0.376769 0.876769 0.623231 Ru\n0.876769 0.623231 0.376769 Ru\n0.123231 0.123231 0.123231 Ru\n0.875000 0.125000 0.625000 Ru\n0.625000 0.875000 0.125000 Ru\n0.125000 0.625000 0.875000 Ru\n0.375000 0.375000 0.375000 Ru\n",
"nsites": 252,
"nelements": 2,
"elements": [
"Zn",
"Ru"
],
"chemical_system": "Ru-Zn",
"density": 7.733105527542855,
"density_atomic": 0.06605331252466642,
"volume": 3815.100111836104,
"volume_molar": 9.117091224987604,
"formula_full": "Zn216 Ru36",
"formula_reduced": "Zn6Ru",
"formula_anonymous": "AB6",
"energy": -642.24384941,
"energy_per_atom": -2.5485867040079366,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -642.24384941,
"band_gap": 0.0111000000000003,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0319146,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:47.523000Z",
"spacegroup": 213
},
{
"id": "mp-1207313",
"created_at": "2022-09-04T14:47:55.208033Z",
"structure_string": "Mg1 Cl6\n1.0\n5.095411 -7.892621 0.000000\n5.095411 7.892621 0.000000\n0.000000 0.000000 47.406835\nMg Cl\n1 6\ndirect\n0.000000 0.000000 0.000000 Mg\n0.000000 0.000000 0.249982 Cl\n0.000000 0.000000 0.750018 Cl\n0.252564 0.008747 0.000000 Cl\n0.747436 0.991253 0.000000 Cl\n0.008747 0.252564 0.000000 Cl\n0.991253 0.747436 0.000000 Cl\n",
"nsites": 7,
"nelements": 2,
"elements": [
"Mg",
"Cl"
],
"chemical_system": "Cl-Mg",
"density": 0.10322102367978526,
"density_atomic": 0.0018358052760451221,
"volume": 3813.040572080776,
"volume_molar": 328.0381006951623,
"formula_full": "Mg1 Cl6",
"formula_reduced": "MgCl6",
"formula_anonymous": "AB6",
"energy": -15.824322319999998,
"energy_per_atom": -2.260617474285714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -12.14032232,
"band_gap": 0.0670999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.918164,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:21.247000Z",
"spacegroup": 65
},
{
"id": "mp-1196651",
"created_at": "2022-09-04T14:44:17.236264Z",
"structure_string": "Rb64 Mn40 O80\n1.0\n-0.010732 0.000004 12.353936\n10.877447 0.000000 -5.872852\n0.000007 28.377778 0.000010\nRb Mn O\n64 40 80\ndirect\n0.723260 0.377106 0.407074 Rb\n0.776741 0.622895 0.907074 Rb\n0.276740 0.622894 0.592926 Rb\n0.223259 0.377105 0.092926 Rb\n0.388463 0.231242 0.403022 Rb\n0.111537 0.768759 0.903022 Rb\n0.611537 0.768758 0.596978 Rb\n0.888463 0.231241 0.096978 Rb\n0.103381 0.771060 0.280421 Rb\n0.396621 0.228941 0.780421 Rb\n0.896619 0.228940 0.719579 Rb\n0.603379 0.771059 0.219579 Rb\n0.766448 0.588040 0.285356 Rb\n0.733552 0.411960 0.785355 Rb\n0.233551 0.411960 0.714644 Rb\n0.266448 0.588040 0.214645 Rb\n0.825131 0.155500 0.349062 Rb\n0.674869 0.844500 0.849063 Rb\n0.174869 0.844500 0.650938 Rb\n0.325131 0.155500 0.150937 Rb\n0.172839 0.340056 0.337902 Rb\n0.327161 0.659946 0.837901 Rb\n0.827161 0.659944 0.662098 Rb\n0.672839 0.340054 0.162099 Rb\n0.267064 0.113270 0.282287 Rb\n0.232936 0.886729 0.782287 Rb\n0.732936 0.886730 0.717713 Rb\n0.767064 0.113271 0.217713 Rb\n0.164807 0.809682 0.153534 Rb\n0.335195 0.190317 0.653534 Rb\n0.835193 0.190318 0.846466 Rb\n0.664805 0.809683 0.346466 Rb\n0.220983 0.896578 0.404196 Rb\n0.279016 0.103423 0.904196 Rb\n0.779017 0.103422 0.595804 Rb\n0.720984 0.896577 0.095804 Rb\n0.879191 0.718357 0.409305 Rb\n0.620809 0.281644 0.909305 Rb\n0.120809 0.281643 0.590695 Rb\n0.379191 0.718356 0.090695 Rb\n0.598840 0.247926 0.292531 Rb\n0.901161 0.752075 0.792531 Rb\n0.401160 0.752074 0.707469 Rb\n0.098839 0.247925 0.207469 Rb\n0.325174 0.680313 0.344654 Rb\n0.174826 0.319685 0.844654 Rb\n0.674826 0.319687 0.655346 Rb\n0.825174 0.680315 0.155346 Rb\n0.865923 0.219717 0.476788 Rb\n0.634077 0.780283 0.976788 Rb\n0.134077 0.780283 0.523212 Rb\n0.365923 0.219717 0.023212 Rb\n0.293459 0.119391 0.526295 Rb\n0.206540 0.880609 0.026295 Rb\n0.706541 0.880609 0.473705 Rb\n0.793460 0.119391 0.973705 Rb\n0.627953 0.303190 0.532344 Rb\n0.872047 0.696811 0.032344 Rb\n0.372047 0.696810 0.467656 Rb\n0.127953 0.303189 0.967656 Rb\n0.197545 0.356159 0.464749 Rb\n0.302455 0.643840 0.964749 Rb\n0.802455 0.643841 0.535251 Rb\n0.697545 0.356160 0.035251 Rb\n0.003362 0.490111 0.349526 Mn\n0.496639 0.509888 0.849526 Mn\n0.996638 0.509889 0.650474 Mn\n0.503361 0.490112 0.150474 Mn\n0.991938 0.001912 0.348699 Mn\n0.508064 0.998091 0.848699 Mn\n0.008062 0.998088 0.651301 Mn\n0.491936 0.001909 0.151301 Mn\n0.485066 0.505468 0.348427 Mn\n0.014933 0.494531 0.848427 Mn\n0.514934 0.494532 0.651573 Mn\n0.985067 0.505469 0.151573 Mn\n0.508978 0.985477 0.349971 Mn\n0.991020 0.014522 0.849972 Mn\n0.491022 0.014523 0.650029 Mn\n0.008980 0.985478 0.150028 Mn\n0.454834 0.952733 0.250598 Mn\n0.045164 0.047267 0.750597 Mn\n0.545166 0.047267 0.749402 Mn\n0.954836 0.952733 0.249403 Mn\n0.952885 0.450849 0.250524 Mn\n0.547114 0.549151 0.750523 Mn\n0.047115 0.549151 0.749476 Mn\n0.452886 0.450849 0.249477 Mn\n0.015963 0.025956 0.450153 Mn\n0.484036 0.974045 0.950152 Mn\n0.984037 0.974044 0.549847 Mn\n0.515964 0.025955 0.049848 Mn\n0.521673 0.526101 0.450078 Mn\n0.978327 0.473901 0.950078 Mn\n0.478327 0.473899 0.549922 Mn\n0.021673 0.526099 0.049922 Mn\n0.026812 0.519659 0.450045 Mn\n0.473188 0.480341 0.950044 Mn\n0.973188 0.480341 0.549955 Mn\n0.526812 0.519659 0.049956 Mn\n0.527409 0.020402 0.450599 Mn\n0.972587 0.979595 0.950598 Mn\n0.472591 0.979598 0.549401 Mn\n0.027413 0.020405 0.049402 Mn\n0.367417 0.962159 0.311536 O\n0.132585 0.037842 0.811536 O\n0.632583 0.037841 0.688464 O\n0.867415 0.962158 0.188464 O\n0.922110 0.850767 0.310643 O\n0.577889 0.149232 0.810643 O\n0.077890 0.149233 0.689357 O\n0.422111 0.850768 0.189357 O\n0.107836 0.538830 0.294028 O\n0.392164 0.461170 0.794028 O\n0.892164 0.461170 0.705972 O\n0.607836 0.538830 0.205972 O\n0.390069 0.521923 0.399102 O\n0.109933 0.478078 0.899102 O\n0.609931 0.478077 0.600898 O\n0.890067 0.521922 0.100898 O\n0.131619 0.528869 0.508450 O\n0.368380 0.471131 0.008450 O\n0.868381 0.471131 0.491550 O\n0.631620 0.528869 0.991550 O\n0.979767 0.376297 0.399518 O\n0.520232 0.623702 0.899518 O\n0.020233 0.623703 0.600482 O\n0.479768 0.376298 0.100482 O\n0.597067 0.967717 0.296212 O\n0.902933 0.032283 0.796212 O\n0.402933 0.032283 0.703788 O\n0.097067 0.967717 0.203788 O\n0.027379 0.109246 0.294201 O\n0.472620 0.890752 0.794200 O\n0.972621 0.890754 0.705799 O\n0.527380 0.109248 0.205800 O\n0.875073 0.957767 0.399030 O\n0.624927 0.042232 0.899031 O\n0.124927 0.042233 0.600970 O\n0.375073 0.957768 0.100969 O\n0.364186 0.940846 0.489511 O\n0.135816 0.059154 0.989511 O\n0.635814 0.059154 0.510489 O\n0.864184 0.940846 0.010489 O\n0.564214 0.636817 0.509084 O\n0.935786 0.363183 0.009084 O\n0.435786 0.363183 0.490916 O\n0.064214 0.636817 0.990916 O\n0.460805 0.363608 0.310173 O\n0.039196 0.636392 0.810173 O\n0.539195 0.636392 0.689827 O\n0.960804 0.363608 0.189827 O\n0.851964 0.399871 0.312596 O\n0.648037 0.600129 0.812597 O\n0.148036 0.600129 0.687404 O\n0.351963 0.399871 0.187403 O\n0.529704 0.893037 0.400504 O\n0.970296 0.106964 0.900504 O\n0.470296 0.106963 0.599496 O\n0.029704 0.893036 0.099496 O\n0.623059 0.536358 0.388892 O\n0.876941 0.463643 0.888893 O\n0.376941 0.463642 0.611108 O\n0.123059 0.536357 0.111107 O\n0.132428 0.089017 0.389877 O\n0.367570 0.910983 0.889878 O\n0.867572 0.910983 0.610123 O\n0.632430 0.089017 0.110122 O\n0.074582 0.633991 0.389985 O\n0.425420 0.366010 0.889984 O\n0.925418 0.366009 0.610015 O\n0.574580 0.633990 0.110016 O\n0.012741 0.125406 0.508543 O\n0.487259 0.874595 0.008543 O\n0.987259 0.874594 0.491457 O\n0.512741 0.125405 0.991457 O\n0.452650 0.584002 0.294960 O\n0.047351 0.415999 0.794960 O\n0.547350 0.415998 0.705040 O\n0.952649 0.584001 0.205040 O\n0.542137 0.124569 0.390309 O\n0.957863 0.875432 0.890309 O\n0.457863 0.875431 0.609691 O\n0.042137 0.124568 0.109691 O\n",
"nsites": 184,
"nelements": 3,
"elements": [
"Rb",
"Mn",
"O"
],
"chemical_system": "Mn-O-Rb",
"density": 3.8979800782750225,
"density_atomic": 0.048273729940994936,
"volume": 3811.5969125423603,
"volume_molar": 12.474985395495382,
"formula_full": "Rb64 Mn40 O80",
"formula_reduced": "Rb8Mn5O10",
"formula_anonymous": "A5B8C10",
"energy": -1136.03596044,
"energy_per_atom": -6.174108480652174,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1014.35596044,
"band_gap": 0.8201999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 184.003511,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:30.284000Z",
"spacegroup": 14
},
{
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"id": "mp-651121",
"created_at": "2022-09-04T14:42:42.672553Z",
"structure_string": "Cs24 Hg8 I40\n1.0\n10.400348 0.000000 0.000000\n0.000000 18.936097 0.000000\n0.000000 0.000000 19.339094\nCs Hg I\n24 8 40\ndirect\n0.913729 0.595027 0.101710 Cs\n0.927684 0.355757 0.311026 Cs\n0.913729 0.095027 0.398290 Cs\n0.413729 0.404973 0.398290 Cs\n0.586271 0.595027 0.601710 Cs\n0.427684 0.644243 0.188974 Cs\n0.427684 0.144243 0.311026 Cs\n0.083433 0.680185 0.428138 Cs\n0.583433 0.819815 0.428138 Cs\n0.086271 0.404973 0.898290 Cs\n0.583433 0.319815 0.071862 Cs\n0.916567 0.819815 0.928138 Cs\n0.072316 0.144243 0.811026 Cs\n0.083433 0.180185 0.071862 Cs\n0.416567 0.680185 0.928138 Cs\n0.072316 0.644243 0.688974 Cs\n0.572316 0.355757 0.811026 Cs\n0.586271 0.095027 0.898290 Cs\n0.086271 0.904973 0.601710 Cs\n0.927684 0.855757 0.188974 Cs\n0.572316 0.855757 0.688974 Cs\n0.416567 0.180185 0.571862 Cs\n0.413729 0.904973 0.101710 Cs\n0.916567 0.319815 0.571862 Cs\n0.808750 0.566157 0.843590 Hg\n0.808750 0.066157 0.656410 Hg\n0.691250 0.066157 0.156410 Hg\n0.691250 0.566157 0.343590 Hg\n0.191250 0.433843 0.156410 Hg\n0.308750 0.433843 0.656410 Hg\n0.191250 0.933843 0.343590 Hg\n0.308750 0.933843 0.843590 Hg\n0.329856 0.751786 0.570944 I\n0.332131 0.996728 0.452019 I\n0.363507 0.527920 0.769004 I\n0.452993 0.615107 0.403343 I\n0.636493 0.972080 0.269004 I\n0.332131 0.496728 0.047981 I\n0.863507 0.972080 0.769004 I\n0.670144 0.748214 0.070944 I\n0.452993 0.115107 0.096657 I\n0.170144 0.251786 0.429056 I\n0.667869 0.503272 0.952019 I\n0.863507 0.472080 0.730996 I\n0.667869 0.003272 0.547981 I\n0.952993 0.884893 0.403343 I\n0.136493 0.027920 0.230996 I\n0.363507 0.027920 0.730996 I\n0.832131 0.003272 0.047981 I\n0.047007 0.115107 0.596657 I\n0.799718 0.693140 0.288288 I\n0.136493 0.527920 0.269004 I\n0.829856 0.748214 0.570944 I\n0.952993 0.384893 0.096657 I\n0.670144 0.248214 0.429056 I\n0.799718 0.193140 0.211712 I\n0.200282 0.806860 0.788288 I\n0.167869 0.996728 0.952019 I\n0.047007 0.615107 0.903343 I\n0.167869 0.496728 0.547981 I\n0.299718 0.806860 0.288288 I\n0.299718 0.306860 0.211712 I\n0.832131 0.503272 0.452019 I\n0.329856 0.251786 0.929056 I\n0.636493 0.472080 0.230996 I\n0.829856 0.248214 0.929056 I\n0.547007 0.884893 0.903343 I\n0.170144 0.751786 0.070944 I\n0.547007 0.384893 0.596657 I\n0.700282 0.693140 0.788288 I\n0.200282 0.306860 0.711712 I\n0.700282 0.193140 0.711712 I\n",
"nsites": 72,
"nelements": 3,
"elements": [
"Cs",
"Hg",
"I"
],
"chemical_system": "Cs-Hg-I",
"density": 4.30347703175917,
"density_atomic": 0.018904188157334346,
"volume": 3808.6798227336635,
"volume_molar": 31.856119447602733,
"formula_full": "Cs24 Hg8 I40",
"formula_reduced": "Cs3HgI5",
"formula_anonymous": "AB3C5",
"energy": -183.37406997,
"energy_per_atom": -2.5468620829166664,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -168.21406997,
"band_gap": 2.035,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.3044374,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:51.009000Z",
"spacegroup": 61
}
]
}