HTTP 200 OK
Allow: GET, HEAD, OPTIONS
Content-Type: application/json
Vary: Accept
{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=nsites&page=12171",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=nsites&page=12169",
"results": [
{
"id": "mp-650674",
"created_at": "2022-09-04T14:46:10.673143Z",
"structure_string": "Te16 As16 Se64 F96\n1.0\n13.387369 0.000000 0.000000\n0.000000 16.540704 0.000000\n0.000000 0.000000 19.408205\nTe As Se F\n16 16 64 96\ndirect\n0.217637 0.860654 0.702087 Te\n0.279706 0.255300 0.033635 Te\n0.717637 0.639346 0.702087 Te\n0.779706 0.755300 0.466365 Te\n0.282363 0.639346 0.202087 Te\n0.220294 0.244700 0.533635 Te\n0.779706 0.244700 0.033635 Te\n0.217637 0.139346 0.797913 Te\n0.282363 0.360654 0.297913 Te\n0.279706 0.744700 0.466365 Te\n0.717637 0.360654 0.797913 Te\n0.220294 0.755300 0.966365 Te\n0.720294 0.744700 0.966365 Te\n0.782363 0.139346 0.297913 Te\n0.782363 0.860654 0.202087 Te\n0.720294 0.255300 0.533635 Te\n0.477878 0.403848 0.645880 As\n0.934354 0.414094 0.637893 As\n0.977878 0.903848 0.854120 As\n0.065646 0.414094 0.137893 As\n0.977878 0.096152 0.645880 As\n0.434354 0.914095 0.862107 As\n0.565646 0.085906 0.137893 As\n0.434354 0.085906 0.637893 As\n0.934354 0.585905 0.862107 As\n0.065646 0.585905 0.362107 As\n0.565646 0.914095 0.362107 As\n0.022122 0.096152 0.145880 As\n0.022122 0.903848 0.354120 As\n0.522122 0.596152 0.354120 As\n0.522122 0.403848 0.145880 As\n0.477878 0.596152 0.854120 As\n0.113298 0.236444 0.963402 Se\n0.618646 0.200014 0.353008 Se\n0.365186 0.221497 0.265356 Se\n0.369253 0.390945 0.415727 Se\n0.340335 0.387326 0.971393 Se\n0.751019 0.877778 0.708510 Se\n0.118646 0.299986 0.353008 Se\n0.748981 0.377778 0.291490 Se\n0.840335 0.887326 0.528607 Se\n0.748981 0.622222 0.208510 Se\n0.159665 0.112674 0.471393 Se\n0.119638 0.353542 0.462532 Se\n0.251019 0.622222 0.708510 Se\n0.130747 0.890945 0.584273 Se\n0.113298 0.763556 0.536598 Se\n0.630747 0.609055 0.584273 Se\n0.880362 0.646458 0.537468 Se\n0.705880 0.075271 0.903347 Se\n0.381354 0.799986 0.646992 Se\n0.134814 0.721497 0.734644 Se\n0.119638 0.646458 0.037468 Se\n0.634814 0.221497 0.765356 Se\n0.134814 0.278503 0.765356 Se\n0.634814 0.778503 0.734644 Se\n0.886702 0.236444 0.463402 Se\n0.205880 0.575271 0.596653 Se\n0.619638 0.146458 0.462532 Se\n0.340335 0.612674 0.528607 Se\n0.865186 0.278503 0.265356 Se\n0.118646 0.700014 0.146992 Se\n0.869253 0.109055 0.415727 Se\n0.205880 0.424729 0.903347 Se\n0.881354 0.700014 0.646992 Se\n0.613298 0.736444 0.536598 Se\n0.881354 0.299986 0.853008 Se\n0.380362 0.146458 0.962532 Se\n0.751019 0.122222 0.791490 Se\n0.386702 0.263556 0.463402 Se\n0.248981 0.877778 0.208510 Se\n0.619638 0.853542 0.037468 Se\n0.794120 0.575271 0.096653 Se\n0.386702 0.736444 0.036598 Se\n0.840335 0.112674 0.971393 Se\n0.380362 0.853542 0.537468 Se\n0.794120 0.424729 0.403347 Se\n0.618646 0.799986 0.146992 Se\n0.159665 0.887326 0.028607 Se\n0.659665 0.612674 0.028607 Se\n0.248981 0.122222 0.291490 Se\n0.886702 0.763556 0.036598 Se\n0.659665 0.387326 0.471393 Se\n0.365186 0.778503 0.234644 Se\n0.880362 0.353542 0.962532 Se\n0.369253 0.609055 0.084273 Se\n0.381354 0.200014 0.853008 Se\n0.294120 0.075271 0.403347 Se\n0.630747 0.390945 0.915727 Se\n0.294120 0.924729 0.096653 Se\n0.251019 0.377778 0.791490 Se\n0.865186 0.721497 0.234644 Se\n0.130747 0.109055 0.915727 Se\n0.705880 0.924729 0.596653 Se\n0.613298 0.263556 0.963402 Se\n0.869253 0.890945 0.084273 Se\n0.541146 0.318628 0.610021 F\n0.132013 0.675575 0.337703 F\n0.327190 0.027213 0.659913 F\n0.132013 0.324425 0.162297 F\n0.042007 0.357635 0.613683 F\n0.903812 0.048341 0.158653 F\n0.042007 0.642365 0.886317 F\n0.361185 0.354841 0.634336 F\n0.542007 0.142365 0.613683 F\n0.457993 0.142365 0.113683 F\n0.403812 0.451659 0.158653 F\n0.672810 0.972787 0.340087 F\n0.957993 0.357635 0.113683 F\n0.518994 0.077709 0.222208 F\n0.632013 0.175575 0.162297 F\n0.096188 0.048341 0.658653 F\n0.583463 0.510918 0.320378 F\n0.827190 0.527213 0.840087 F\n0.010561 0.140434 0.229389 F\n0.470054 0.446442 0.561793 F\n0.916537 0.010918 0.679622 F\n0.632013 0.824425 0.337703 F\n0.861185 0.854841 0.865664 F\n0.457993 0.857635 0.386317 F\n0.096188 0.951659 0.841347 F\n0.958854 0.181372 0.110021 F\n0.638815 0.645159 0.365664 F\n0.489439 0.640434 0.770611 F\n0.386701 0.900049 0.947525 F\n0.113299 0.599951 0.447525 F\n0.458854 0.318628 0.110021 F\n0.386701 0.099951 0.552475 F\n0.083463 0.010918 0.179622 F\n0.861185 0.145159 0.634336 F\n0.416537 0.489082 0.679622 F\n0.958854 0.818628 0.389979 F\n0.995261 0.504095 0.611612 F\n0.529946 0.446442 0.061793 F\n0.970054 0.946442 0.938207 F\n0.481006 0.077709 0.722208 F\n0.367987 0.824425 0.837703 F\n0.004739 0.504095 0.111612 F\n0.138815 0.854841 0.365664 F\n0.957993 0.642365 0.386317 F\n0.970054 0.053558 0.561793 F\n0.596188 0.548341 0.841347 F\n0.504739 0.004095 0.388388 F\n0.010561 0.859566 0.270611 F\n0.327190 0.972787 0.840087 F\n0.416537 0.510918 0.820378 F\n0.613299 0.099951 0.052475 F\n0.989439 0.140434 0.729389 F\n0.981006 0.577709 0.777792 F\n0.367987 0.175575 0.662297 F\n0.018994 0.422291 0.222208 F\n0.672810 0.027213 0.159913 F\n0.903812 0.951659 0.341347 F\n0.867987 0.324425 0.662297 F\n0.470054 0.553558 0.938207 F\n0.510561 0.359566 0.229389 F\n0.886701 0.400049 0.552475 F\n0.638815 0.354841 0.134336 F\n0.083463 0.989082 0.320378 F\n0.596188 0.451659 0.658653 F\n0.886701 0.599951 0.947525 F\n0.504739 0.995905 0.111612 F\n0.541146 0.681372 0.889979 F\n0.172810 0.472787 0.159913 F\n0.018994 0.577709 0.277792 F\n0.458854 0.681372 0.389979 F\n0.613299 0.900049 0.447525 F\n0.981006 0.422291 0.722208 F\n0.995261 0.495905 0.888388 F\n0.867987 0.675575 0.837703 F\n0.029946 0.946442 0.438207 F\n0.827190 0.472787 0.659913 F\n0.481006 0.922291 0.777792 F\n0.041146 0.181372 0.610021 F\n0.113299 0.400049 0.052475 F\n0.495261 0.004095 0.888388 F\n0.403812 0.548341 0.341347 F\n0.138815 0.145159 0.134336 F\n0.916537 0.989082 0.820378 F\n0.029946 0.053558 0.061793 F\n0.510561 0.640434 0.270611 F\n0.172810 0.527213 0.340087 F\n0.518994 0.922291 0.277792 F\n0.989439 0.859566 0.770611 F\n0.041146 0.818628 0.889979 F\n0.489439 0.359566 0.729389 F\n0.361185 0.645159 0.865664 F\n0.495261 0.995905 0.611612 F\n0.583463 0.489082 0.179622 F\n0.004739 0.495905 0.388388 F\n0.529946 0.553558 0.438207 F\n0.542007 0.857635 0.886317 F\n",
"nsites": 192,
"nelements": 4,
"elements": [
"Te",
"As",
"Se",
"F"
],
"chemical_system": "As-F-Se-Te",
"density": 3.9092495508432847,
"density_atomic": 0.04467521321253465,
"volume": 4297.68514112273,
"volume_molar": 13.479825448959138,
"formula_full": "Te16 As16 Se64 F96",
"formula_reduced": "TeAs(Se2F3)2",
"formula_anonymous": "ABC4D6",
"energy": -852.46298303,
"energy_per_atom": -4.439911369947917,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -777.9029830300001,
"band_gap": 1.376,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0073778,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:21.443000Z",
"spacegroup": 60
},
{
"id": "mp-1214997",
"created_at": "2022-09-04T14:46:14.958893Z",
"structure_string": "C72 N84 Cl36\n1.0\n-10.538263 -6.957503 5.685066\n10.538263 -6.957503 -5.685066\n10.418823 6.957503 15.374898\nC N Cl\n72 84 36\ndirect\n0.386475 0.097996 0.619204 C\n0.613525 0.902004 0.380796 C\n0.978792 0.767271 0.880796 C\n0.021208 0.232729 0.119204 C\n0.591424 0.460941 0.136539 C\n0.408576 0.539059 0.863461 C\n0.824402 0.454885 0.363461 C\n0.175598 0.545115 0.636539 C\n0.699453 0.179670 0.024175 C\n0.300547 0.820330 0.975825 C\n0.655495 0.675278 0.475825 C\n0.344505 0.324722 0.524175 C\n0.918820 0.846830 0.371494 C\n0.081180 0.153170 0.628506 C\n0.975336 0.547326 0.128506 C\n0.024664 0.452674 0.871494 C\n0.913763 0.215833 0.423589 C\n0.086237 0.784167 0.576411 C\n0.292244 0.490174 0.076411 C\n0.707756 0.509826 0.923589 C\n0.844914 0.188723 0.128202 C\n0.155086 0.811277 0.871798 C\n0.560521 0.716711 0.371798 C\n0.439479 0.283289 0.628202 C\n0.290976 0.128392 0.520391 C\n0.709024 0.871608 0.479609 C\n0.108001 0.770585 0.979609 C\n0.891999 0.229415 0.020391 C\n0.581811 0.817882 0.071776 C\n0.418189 0.182118 0.928224 C\n0.246107 0.510035 0.428224 C\n0.753893 0.489965 0.571776 C\n0.357253 0.132094 0.021865 C\n0.642747 0.867906 0.978135 C\n0.610229 0.335389 0.478135 C\n0.389771 0.664611 0.521865 C\n0.884401 0.818057 0.115215 C\n0.115599 0.181943 0.884785 C\n0.202842 0.769186 0.384785 C\n0.797158 0.230814 0.615215 C\n0.143109 0.766336 0.481144 C\n0.856891 0.233664 0.518856 C\n0.785192 0.661965 0.018856 C\n0.214808 0.338035 0.981144 C\n0.443670 0.283782 0.131767 C\n0.556330 0.716218 0.868233 C\n0.652015 0.311903 0.368233 C\n0.347985 0.688097 0.631767 C\n0.998882 0.818612 0.476645 C\n0.001118 0.181388 0.523355 C\n0.841966 0.522236 0.023355 C\n0.158034 0.477764 0.976645 C\n0.666419 0.151122 0.128844 C\n0.333581 0.848878 0.871156 C\n0.522278 0.537575 0.371156 C\n0.477722 0.462425 0.628844 C\n0.212792 0.176291 0.424472 C\n0.787208 0.823709 0.575528 C\n0.251819 0.788321 0.075528 C\n0.748181 0.211679 0.924472 C\n0.507422 0.327925 0.029454 C\n0.492578 0.672075 0.970546 C\n0.798470 0.477968 0.470546 C\n0.201530 0.522032 0.529454 C\n0.296153 0.100279 0.117760 C\n0.703847 0.899721 0.882240 C\n0.482519 0.178393 0.382240 C\n0.517481 0.821607 0.617760 C\n0.062285 0.811578 0.373800 C\n0.937715 0.188422 0.626200 C\n0.937778 0.688485 0.126200 C\n0.062222 0.311515 0.873800 C\n0.525057 0.392750 0.170288 N\n0.474943 0.607250 0.829712 N\n0.722462 0.354769 0.329712 N\n0.277538 0.645231 0.670288 N\n0.305082 0.053076 0.552876 N\n0.694918 0.946924 0.447124 N\n0.000200 0.752206 0.947124 N\n0.999800 0.247794 0.052876 N\n0.988394 0.185434 0.455089 N\n0.011606 0.814566 0.544911 N\n0.230345 0.533305 0.044911 N\n0.769655 0.466695 0.955089 N\n0.505627 0.705852 0.039273 N\n0.494373 0.294148 0.960727 N\n0.166579 0.466354 0.460727 N\n0.833421 0.533646 0.539273 N\n0.435826 0.247934 0.061043 N\n0.564174 0.752066 0.938957 N\n0.686891 0.374783 0.438957 N\n0.313109 0.625217 0.561043 N\n0.951577 0.204443 0.158802 N\n0.048423 0.795557 0.841198 N\n0.545641 0.792774 0.341198 N\n0.454359 0.207226 0.658802 N\n0.798736 0.760196 0.050487 N\n0.201264 0.239804 0.949513 N\n0.209709 0.748249 0.449513 N\n0.790291 0.251751 0.550487 N\n0.812163 0.198896 0.057632 N\n0.187837 0.801104 0.942368 N\n0.641264 0.754532 0.442368 N\n0.358736 0.245468 0.557632 N\n0.770017 0.164704 0.164189 N\n0.229983 0.835296 0.835811 N\n0.500514 0.605828 0.335811 N\n0.499486 0.394172 0.664189 N\n0.333300 0.816732 0.044375 N\n0.666700 0.183268 0.955625 N\n0.272357 0.288924 0.455625 N\n0.727643 0.711076 0.544375 N\n0.214137 0.093385 0.453295 N\n0.785863 0.906615 0.546705 N\n0.140090 0.760843 0.046705 N\n0.859910 0.239157 0.953295 N\n0.287165 0.056550 0.051910 N\n0.712835 0.943450 0.948090 N\n0.504640 0.235255 0.448090 N\n0.495360 0.764745 0.551910 N\n0.983518 0.833997 0.336804 N\n0.016482 0.166003 0.663196 N\n0.997193 0.646714 0.163196 N\n0.002807 0.353286 0.836804 N\n0.068185 0.799088 0.443754 N\n0.931815 0.200912 0.556246 N\n0.855334 0.624431 0.056246 N\n0.144666 0.375569 0.943754 N\n0.292762 0.399198 0.047806 N\n0.707238 0.600802 0.952194 N\n0.851391 0.244955 0.452194 N\n0.148609 0.755045 0.547806 N\n0.134548 0.799976 0.345268 N\n0.865452 0.200024 0.654732 N\n0.954709 0.789280 0.154732 N\n0.045291 0.210720 0.845268 N\n0.920676 0.841605 0.438407 N\n0.079324 0.158395 0.561593 N\n0.903198 0.482269 0.061593 N\n0.096802 0.517731 0.938407 N\n0.647754 0.901553 0.044935 N\n0.352246 0.098447 0.955065 N\n0.356618 0.602819 0.455065 N\n0.643382 0.397181 0.544935 N\n0.626295 0.157650 0.061831 N\n0.373705 0.842350 0.938168 N\n0.595819 0.564464 0.438169 N\n0.404181 0.435536 0.561832 N\n0.588343 0.437206 0.069077 N\n0.411657 0.562794 0.930923 N\n0.868129 0.519267 0.430923 N\n0.131871 0.480733 0.569077 N\n0.369789 0.207912 0.159598 N\n0.630211 0.792088 0.840402 N\n0.548314 0.210191 0.340402 N\n0.451686 0.789809 0.659598 N\n0.200372 0.005058 0.153745 Cl\n0.799628 0.994942 0.846255 Cl\n0.351313 0.046627 0.346255 Cl\n0.648687 0.953373 0.653745 Cl\n0.816916 0.874358 0.321967 Cl\n0.183084 0.125642 0.678033 Cl\n0.052391 0.494949 0.178033 Cl\n0.947609 0.505051 0.821967 Cl\n0.892025 0.213646 0.334566 Cl\n0.107975 0.786354 0.665434 Cl\n0.379080 0.557459 0.165434 Cl\n0.620920 0.442541 0.834566 Cl\n0.593394 0.997900 0.339923 Cl\n0.406606 0.002100 0.660077 Cl\n0.157976 0.253471 0.160077 Cl\n0.842024 0.746529 0.839923 Cl\n0.572562 0.122206 0.176831 Cl\n0.427438 0.877794 0.823169 Cl\n0.445375 0.395730 0.323169 Cl\n0.554625 0.604270 0.676831 Cl\n0.124835 0.132280 0.335517 Cl\n0.875165 0.867720 0.664483 Cl\n0.296764 0.789318 0.164483 Cl\n0.703236 0.210682 0.835517 Cl\n0.697339 0.600864 0.187788 Cl\n0.302661 0.399136 0.812212 Cl\n0.913076 0.509550 0.312212 Cl\n0.086924 0.490450 0.687788 Cl\n0.598205 0.859719 0.160154 Cl\n0.401795 0.140281 0.839846 Cl\n0.199565 0.438051 0.339846 Cl\n0.800435 0.561949 0.660154 Cl\n0.907319 0.948047 0.153078 Cl\n0.092681 0.051953 0.846922 Cl\n0.294970 0.754241 0.346922 Cl\n0.705030 0.245759 0.653078 Cl\n",
"nsites": 192,
"nelements": 3,
"elements": [
"C",
"N",
"Cl"
],
"chemical_system": "C-Cl-N",
"density": 1.7893662582862995,
"density_atomic": 0.06236227632467166,
"volume": 3078.784343926222,
"volume_molar": 9.656704525420812,
"formula_full": "C72 N84 Cl36",
"formula_reduced": "C6N7Cl3",
"formula_anonymous": "A3B6C7",
"energy": -1464.1537332500002,
"energy_per_atom": -7.625800694010418,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1411.72573325,
"band_gap": 2.7037,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 1.79e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:30.197000Z",
"spacegroup": 15
},
{
"id": "mp-1205256",
"created_at": "2022-09-04T14:45:59.795194Z",
"structure_string": "Na16 Nd8 N40 O128\n1.0\n0.000000 0.000000 8.068237\n15.198640 0.067960 0.000000\n-0.180297 21.406107 0.000000\nNa Nd N O\n16 8 40 128\ndirect\n0.330080 0.658724 0.127239 Na\n0.330080 0.841276 0.872761 Na\n0.669920 0.341276 0.872761 Na\n0.669920 0.158724 0.127239 Na\n0.186556 0.539395 0.369792 Na\n0.186556 0.960605 0.630208 Na\n0.813444 0.460605 0.630208 Na\n0.813444 0.039395 0.369792 Na\n0.325630 0.881762 0.392153 Na\n0.325630 0.618238 0.607847 Na\n0.674370 0.118238 0.607847 Na\n0.674370 0.381762 0.392153 Na\n0.234093 0.966154 0.118815 Na\n0.234093 0.533846 0.881185 Na\n0.765907 0.033846 0.881185 Na\n0.765907 0.466154 0.118815 Na\n0.823173 0.750000 0.000000 Nd\n0.176827 0.250000 0.000000 Nd\n0.851074 0.750000 0.500000 Nd\n0.148926 0.250000 0.500000 Nd\n0.830009 0.754286 0.249026 Nd\n0.830009 0.745714 0.750974 Nd\n0.169991 0.245714 0.750974 Nd\n0.169991 0.254286 0.249026 Nd\n0.510045 0.814681 0.180692 N\n0.510045 0.685319 0.819308 N\n0.489955 0.185319 0.819308 N\n0.489955 0.314681 0.180692 N\n0.155274 0.709137 0.422853 N\n0.155274 0.790863 0.577147 N\n0.844726 0.290863 0.577147 N\n0.844726 0.209137 0.422853 N\n0.520269 0.871251 0.004304 N\n0.520269 0.628749 0.995696 N\n0.479731 0.128749 0.995696 N\n0.479731 0.371251 0.004304 N\n0.016386 0.609180 0.070618 N\n0.016386 0.890820 0.929382 N\n0.983614 0.390820 0.929382 N\n0.983614 0.109180 0.070618 N\n0.705291 0.565886 0.246959 N\n0.705291 0.934114 0.753041 N\n0.294709 0.434114 0.753041 N\n0.294709 0.065886 0.246959 N\n0.141333 0.642899 0.249334 N\n0.141333 0.857101 0.750666 N\n0.858667 0.357101 0.750666 N\n0.858667 0.142899 0.249334 N\n0.016689 0.601678 0.679553 N\n0.016689 0.898322 0.320447 N\n0.983311 0.398322 0.320447 N\n0.983311 0.101678 0.679553 N\n0.649302 0.782942 0.378688 N\n0.649302 0.717058 0.621312 N\n0.350698 0.217058 0.621312 N\n0.350698 0.282942 0.378688 N\n0.742656 0.945277 0.503907 N\n0.742656 0.554723 0.496093 N\n0.257344 0.054723 0.496093 N\n0.257344 0.445277 0.503907 N\n0.950528 0.836470 0.124595 N\n0.950528 0.663530 0.875405 N\n0.049472 0.163530 0.875405 N\n0.049472 0.336470 0.124595 N\n0.503170 0.006961 0.369072 O\n0.503170 0.493039 0.630928 O\n0.496830 0.993039 0.630928 O\n0.496830 0.506961 0.369072 O\n0.522289 0.011669 0.128825 O\n0.522289 0.488331 0.871175 O\n0.477711 0.988331 0.871175 O\n0.477711 0.511669 0.128825 O\n0.610038 0.874677 0.197957 O\n0.610038 0.625323 0.802043 O\n0.389962 0.125323 0.802043 O\n0.389962 0.374677 0.197957 O\n0.549476 0.734938 0.195067 O\n0.549476 0.765062 0.804933 O\n0.450524 0.265062 0.804933 O\n0.450524 0.234938 0.195067 O\n0.380639 0.828807 0.150942 O\n0.380639 0.671193 0.849058 O\n0.619361 0.171193 0.849058 O\n0.619361 0.328807 0.150942 O\n0.048979 0.650150 0.436977 O\n0.048979 0.849850 0.563023 O\n0.951021 0.349850 0.563023 O\n0.951021 0.150150 0.436977 O\n0.282602 0.691393 0.393051 O\n0.282602 0.808607 0.606949 O\n0.717398 0.308607 0.606949 O\n0.717398 0.191393 0.393051 O\n0.122860 0.788212 0.440883 O\n0.122860 0.711788 0.559117 O\n0.877140 0.211788 0.559117 O\n0.877140 0.288212 0.440883 O\n0.548684 0.823135 0.955431 O\n0.548684 0.676865 0.044569 O\n0.451316 0.176865 0.044569 O\n0.451316 0.323135 0.955431 O\n0.630232 0.868349 0.047225 O\n0.630232 0.631651 0.952775 O\n0.369768 0.131651 0.952775 O\n0.369768 0.368349 0.047225 O\n0.393563 0.916545 0.008544 O\n0.393563 0.583455 0.991456 O\n0.606437 0.083455 0.991456 O\n0.606437 0.416545 0.008544 O\n0.865630 0.597475 0.053280 O\n0.865630 0.902525 0.946720 O\n0.134370 0.402525 0.946720 O\n0.134370 0.097475 0.053280 O\n0.090685 0.554159 0.102659 O\n0.090685 0.945841 0.897341 O\n0.909315 0.445841 0.897341 O\n0.909315 0.054159 0.102659 O\n0.085551 0.681502 0.054044 O\n0.085551 0.818498 0.945956 O\n0.914449 0.318498 0.945956 O\n0.914449 0.181502 0.054044 O\n0.785349 0.599683 0.200535 O\n0.785349 0.900317 0.799465 O\n0.214651 0.400317 0.799465 O\n0.214651 0.099683 0.200535 O\n0.675930 0.617027 0.293154 O\n0.675930 0.882973 0.706846 O\n0.324070 0.382973 0.706846 O\n0.324070 0.117027 0.293154 O\n0.339007 0.987993 0.245825 O\n0.339007 0.512007 0.754175 O\n0.660993 0.012007 0.754175 O\n0.660993 0.487993 0.245825 O\n0.036355 0.640702 0.294504 O\n0.036355 0.859298 0.705496 O\n0.963645 0.359298 0.705496 O\n0.963645 0.140702 0.294504 O\n0.267430 0.596858 0.249109 O\n0.267430 0.903142 0.750891 O\n0.732570 0.403142 0.750891 O\n0.732570 0.096858 0.249109 O\n0.107089 0.695535 0.204321 O\n0.107089 0.804465 0.795679 O\n0.892911 0.304465 0.795679 O\n0.892911 0.195535 0.204321 O\n0.864955 0.593153 0.696801 O\n0.864955 0.906847 0.303199 O\n0.135045 0.406847 0.303199 O\n0.135045 0.093153 0.696801 O\n0.084362 0.543703 0.646910 O\n0.084362 0.956297 0.353090 O\n0.915638 0.456297 0.353090 O\n0.915638 0.043703 0.646910 O\n0.092824 0.671089 0.696148 O\n0.092824 0.828911 0.303852 O\n0.907176 0.328911 0.303852 O\n0.907176 0.171089 0.696148 O\n0.798113 0.753383 0.376017 O\n0.798113 0.746617 0.623983 O\n0.201887 0.246617 0.623983 O\n0.201887 0.253383 0.376017 O\n0.583912 0.794491 0.431718 O\n0.583912 0.705509 0.568282 O\n0.416088 0.205509 0.568282 O\n0.416088 0.294491 0.431718 O\n0.574717 0.801017 0.328894 O\n0.574717 0.698983 0.671106 O\n0.425283 0.198983 0.671106 O\n0.425283 0.301017 0.328894 O\n0.697318 0.891188 0.545798 O\n0.697318 0.608812 0.454202 O\n0.302682 0.108812 0.454202 O\n0.302682 0.391188 0.545798 O\n0.833867 0.914392 0.459405 O\n0.833867 0.585608 0.540595 O\n0.166133 0.085608 0.540595 O\n0.166133 0.414392 0.459405 O\n0.298571 0.524166 0.504769 O\n0.298571 0.975834 0.495231 O\n0.701429 0.475834 0.495231 O\n0.701429 0.024166 0.504769 O\n0.004895 0.862486 0.072925 O\n0.004895 0.637514 0.927075 O\n0.995105 0.137514 0.927075 O\n0.995105 0.362486 0.072925 O\n0.994768 0.870275 0.175616 O\n0.994768 0.629725 0.824384 O\n0.005232 0.129725 0.824384 O\n0.005232 0.370275 0.175616 O\n0.847135 0.771840 0.125512 O\n0.847135 0.728160 0.874488 O\n0.152865 0.228160 0.874488 O\n0.152865 0.271840 0.125512 O\n",
"nsites": 192,
"nelements": 4,
"elements": [
"Na",
"Nd",
"N",
"O"
],
"chemical_system": "N-Na-Nd-O",
"density": 2.612509562394731,
"density_atomic": 0.07314149039298325,
"volume": 2625.049051754342,
"volume_molar": 8.233549422692278,
"formula_full": "Na16 Nd8 N40 O128",
"formula_reduced": "Na2NdN5O16",
"formula_anonymous": "AB2C5D16",
"energy": -1271.77160409,
"energy_per_atom": -6.62381043796875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1183.83560409,
"band_gap": 0.4775999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.0000132,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:19.643000Z",
"spacegroup": 13
},
{
"id": "mp-24108",
"created_at": "2022-09-04T14:46:04.069124Z",
"structure_string": "Rb4 Cr4 H96 S8 O80\n1.0\n12.400272 0.000000 0.000000\n0.000000 12.400272 0.000000\n0.000000 0.000000 12.400272\nRb Cr H S O\n4 4 96 8 80\ndirect\n0.000000 0.500000 0.500000 Rb\n0.500000 0.500000 0.000000 Rb\n0.500000 0.000000 0.500000 Rb\n0.000000 0.000000 0.000000 Rb\n0.500000 0.000000 0.000000 Cr\n0.000000 0.000000 0.500000 Cr\n0.000000 0.500000 0.000000 Cr\n0.500000 0.500000 0.500000 Cr\n0.789921 0.474707 0.051514 H\n0.289921 0.025293 0.948485 H\n0.210079 0.974707 0.448486 H\n0.025293 0.948485 0.289921 H\n0.448486 0.210079 0.974707 H\n0.948485 0.289921 0.025293 H\n0.474707 0.051514 0.789921 H\n0.051514 0.789921 0.474707 H\n0.974707 0.448486 0.210079 H\n0.525293 0.551515 0.710079 H\n0.551515 0.710079 0.525293 H\n0.710079 0.525293 0.551515 H\n0.210079 0.525293 0.948485 H\n0.710079 0.974707 0.051514 H\n0.789921 0.025293 0.551515 H\n0.974707 0.051514 0.710079 H\n0.551515 0.789921 0.025293 H\n0.051514 0.710079 0.974707 H\n0.525293 0.948485 0.210079 H\n0.948485 0.210079 0.525293 H\n0.025293 0.551515 0.789921 H\n0.474707 0.448486 0.289921 H\n0.448486 0.289921 0.474707 H\n0.289921 0.474707 0.448486 H\n0.806628 0.463023 0.920434 H\n0.306628 0.036977 0.079566 H\n0.193372 0.963023 0.579566 H\n0.036977 0.079566 0.306628 H\n0.579566 0.193372 0.963023 H\n0.079566 0.306628 0.036977 H\n0.463023 0.920434 0.806628 H\n0.920434 0.806628 0.463023 H\n0.963023 0.579566 0.193372 H\n0.536977 0.420434 0.693372 H\n0.420434 0.693372 0.536977 H\n0.693372 0.536977 0.420434 H\n0.193372 0.536977 0.079566 H\n0.693372 0.963023 0.920434 H\n0.806628 0.036977 0.420434 H\n0.963023 0.920434 0.693372 H\n0.420434 0.806628 0.036977 H\n0.920434 0.693372 0.963023 H\n0.536977 0.079566 0.193372 H\n0.079566 0.193372 0.536977 H\n0.036977 0.420434 0.806628 H\n0.463023 0.579566 0.306628 H\n0.579566 0.306628 0.463023 H\n0.825838 0.214637 0.118804 H\n0.298126 0.219801 0.504176 H\n0.798126 0.280199 0.495824 H\n0.701874 0.719801 0.995824 H\n0.280199 0.495824 0.798126 H\n0.995824 0.701874 0.719801 H\n0.495824 0.798126 0.280199 H\n0.219801 0.504176 0.298126 H\n0.504176 0.298126 0.219801 H\n0.719801 0.995824 0.701874 H\n0.780199 0.004176 0.201874 H\n0.004176 0.201874 0.780199 H\n0.201874 0.780199 0.004176 H\n0.701874 0.780199 0.495824 H\n0.201874 0.719801 0.504176 H\n0.298126 0.280199 0.004176 H\n0.719801 0.504176 0.201874 H\n0.004176 0.298126 0.280199 H\n0.504176 0.201874 0.719801 H\n0.780199 0.495824 0.701874 H\n0.495824 0.701874 0.780199 H\n0.280199 0.004176 0.298126 H\n0.219801 0.995824 0.798126 H\n0.995824 0.798126 0.219801 H\n0.798126 0.219801 0.995824 H\n0.325838 0.214637 0.381196 H\n0.825838 0.285363 0.618804 H\n0.674162 0.714637 0.118804 H\n0.285363 0.618804 0.825838 H\n0.118804 0.674162 0.714637 H\n0.618804 0.825838 0.285363 H\n0.214637 0.381196 0.325838 H\n0.381196 0.325838 0.214637 H\n0.714637 0.118804 0.674162 H\n0.785363 0.881196 0.174162 H\n0.881196 0.174162 0.785363 H\n0.174162 0.785363 0.881196 H\n0.674162 0.785363 0.618804 H\n0.174162 0.714637 0.381196 H\n0.325838 0.285363 0.881196 H\n0.714637 0.381196 0.174162 H\n0.881196 0.325838 0.285363 H\n0.381196 0.174162 0.714637 H\n0.785363 0.618804 0.674162 H\n0.618804 0.674162 0.785363 H\n0.285363 0.881196 0.325838 H\n0.214637 0.118804 0.825838 H\n0.118804 0.825838 0.214637 H\n0.306628 0.463023 0.579566 H\n0.190436 0.309564 0.690436 S\n0.309564 0.690436 0.190436 S\n0.690436 0.190436 0.309564 S\n0.809564 0.809564 0.809564 S\n0.809564 0.690436 0.309564 S\n0.690436 0.309564 0.809564 S\n0.309564 0.809564 0.690436 S\n0.190436 0.190436 0.190436 S\n0.840177 0.491592 0.988143 O\n0.340177 0.008408 0.011857 O\n0.159823 0.991592 0.511857 O\n0.008408 0.011857 0.340177 O\n0.511857 0.159823 0.991592 O\n0.011857 0.340177 0.008408 O\n0.491592 0.988143 0.840177 O\n0.988143 0.840177 0.491592 O\n0.991592 0.511857 0.159823 O\n0.508408 0.488143 0.659823 O\n0.488143 0.659823 0.508408 O\n0.659823 0.508408 0.488143 O\n0.159823 0.508408 0.011857 O\n0.659823 0.991592 0.988143 O\n0.840177 0.008408 0.488143 O\n0.991592 0.988143 0.659823 O\n0.488143 0.840177 0.008408 O\n0.988143 0.659823 0.991592 O\n0.508408 0.011857 0.159823 O\n0.011857 0.159823 0.508408 O\n0.008408 0.488143 0.840177 O\n0.491592 0.511857 0.340177 O\n0.511857 0.340177 0.491592 O\n0.340177 0.491592 0.511857 O\n0.358143 0.203832 0.453482 O\n0.858143 0.296168 0.546518 O\n0.641857 0.703832 0.046518 O\n0.296168 0.546518 0.858143 O\n0.046518 0.641857 0.703832 O\n0.546518 0.858143 0.296168 O\n0.203832 0.453482 0.358143 O\n0.453482 0.358143 0.203832 O\n0.703832 0.046518 0.641857 O\n0.796168 0.953482 0.141857 O\n0.953482 0.141857 0.796168 O\n0.141857 0.796168 0.953482 O\n0.641857 0.796168 0.546518 O\n0.141857 0.703832 0.453482 O\n0.358143 0.296168 0.953482 O\n0.703832 0.453482 0.141857 O\n0.953482 0.358143 0.296168 O\n0.453482 0.141857 0.703832 O\n0.796168 0.546518 0.641857 O\n0.546518 0.641857 0.796168 O\n0.296168 0.953482 0.358143 O\n0.203832 0.046518 0.858143 O\n0.046518 0.858143 0.203832 O\n0.858143 0.203832 0.046518 O\n0.579352 0.186145 0.263665 O\n0.079352 0.313855 0.736335 O\n0.420648 0.686145 0.236335 O\n0.313855 0.736335 0.079352 O\n0.236335 0.420648 0.686145 O\n0.736335 0.079352 0.313855 O\n0.186145 0.263665 0.579352 O\n0.263665 0.579352 0.186145 O\n0.686145 0.236335 0.420648 O\n0.813855 0.763665 0.920648 O\n0.763665 0.920648 0.813855 O\n0.920648 0.813855 0.763665 O\n0.420648 0.813855 0.736335 O\n0.920648 0.686145 0.263665 O\n0.579352 0.313855 0.763665 O\n0.686145 0.263665 0.920648 O\n0.763665 0.579352 0.313855 O\n0.263665 0.920648 0.686145 O\n0.813855 0.736335 0.420648 O\n0.736335 0.420648 0.813855 O\n0.313855 0.763665 0.579352 O\n0.186145 0.236335 0.079352 O\n0.236335 0.079352 0.186145 O\n0.079352 0.186145 0.236335 O\n0.260431 0.260431 0.260431 O\n0.239569 0.760431 0.260431 O\n0.760431 0.260431 0.239569 O\n0.739569 0.739569 0.739569 O\n0.739569 0.760431 0.239569 O\n0.760431 0.239569 0.739569 O\n0.239569 0.739569 0.760431 O\n0.260431 0.239569 0.760431 O\n",
"nsites": 192,
"nelements": 5,
"elements": [
"Rb",
"Cr",
"H",
"S",
"O"
],
"chemical_system": "Cr-H-O-Rb-S",
"density": 1.9011967856916328,
"density_atomic": 0.10069492763941536,
"volume": 1906.7494709122248,
"volume_molar": 5.980580056192157,
"formula_full": "Rb4 Cr4 H96 S8 O80",
"formula_reduced": "RbCrH24(SO10)2",
"formula_anonymous": "ABC2D20E24",
"energy": -1082.89920155,
"energy_per_atom": -5.640100008072917,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1019.94320155,
"band_gap": 5.227399999999999,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 11.9982533,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:17.970000Z",
"spacegroup": 205
},
{
"id": "mp-729644",
"created_at": "2022-09-04T14:47:07.542814Z",
"structure_string": "Cs4 Mn4 H96 S8 O80\n1.0\n12.372092 0.000000 0.000000\n0.000000 12.429677 0.000000\n0.000000 0.000000 12.538307\nCs Mn H S O\n4 4 96 8 80\ndirect\n0.000000 0.000000 0.500000 Cs\n0.000000 0.500000 0.000000 Cs\n0.500000 0.000000 0.000000 Cs\n0.500000 0.500000 0.500000 Cs\n0.500000 0.500000 0.000000 Mn\n0.500000 0.000000 0.500000 Mn\n0.000000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.229341 0.514896 0.227381 H\n0.770659 0.014896 0.272619 H\n0.270659 0.485104 0.727381 H\n0.729341 0.985104 0.772619 H\n0.770659 0.485104 0.772619 H\n0.229341 0.985104 0.727381 H\n0.729341 0.514896 0.272619 H\n0.270659 0.014896 0.227381 H\n0.191695 0.633401 0.214687 H\n0.808305 0.133401 0.285313 H\n0.308305 0.366599 0.714687 H\n0.691695 0.866599 0.785313 H\n0.808305 0.366599 0.785313 H\n0.191695 0.866599 0.714687 H\n0.691695 0.633401 0.285313 H\n0.308305 0.133401 0.214687 H\n0.269081 0.785077 0.011762 H\n0.730919 0.285077 0.488238 H\n0.230919 0.214923 0.511762 H\n0.769081 0.714923 0.988238 H\n0.730919 0.214923 0.988238 H\n0.269081 0.714923 0.511762 H\n0.769081 0.785077 0.488238 H\n0.230919 0.285077 0.011762 H\n0.279289 0.825928 0.129468 H\n0.720711 0.325928 0.370532 H\n0.220711 0.174072 0.629468 H\n0.779289 0.674072 0.870532 H\n0.720711 0.174072 0.870532 H\n0.279289 0.674072 0.629468 H\n0.779289 0.825928 0.370532 H\n0.220711 0.325928 0.129468 H\n0.499488 0.732322 0.279785 H\n0.500512 0.232322 0.220215 H\n0.000512 0.267678 0.779785 H\n0.999488 0.767678 0.720215 H\n0.500512 0.267678 0.720215 H\n0.499488 0.767678 0.779785 H\n0.999488 0.732322 0.220215 H\n0.000512 0.232322 0.279785 H\n0.379860 0.729215 0.318930 H\n0.620140 0.229215 0.181070 H\n0.120140 0.270785 0.818930 H\n0.879860 0.770785 0.681070 H\n0.620140 0.270785 0.681070 H\n0.379860 0.770785 0.818930 H\n0.879860 0.729215 0.181070 H\n0.120140 0.229215 0.318930 H\n0.483559 0.704232 0.933262 H\n0.516441 0.204232 0.566738 H\n0.016441 0.295768 0.433262 H\n0.983559 0.795768 0.066738 H\n0.516441 0.295768 0.066738 H\n0.483559 0.795768 0.433262 H\n0.983559 0.704232 0.566738 H\n0.016441 0.204232 0.933262 H\n0.530020 0.699680 0.060269 H\n0.469980 0.199680 0.439731 H\n0.969980 0.300320 0.560269 H\n0.030020 0.800320 0.939731 H\n0.469980 0.300320 0.939731 H\n0.530020 0.800320 0.560269 H\n0.030020 0.699680 0.439731 H\n0.969980 0.199680 0.060269 H\n0.567820 0.524179 0.217668 H\n0.432180 0.024179 0.282332 H\n0.932180 0.475821 0.717668 H\n0.067820 0.975821 0.782332 H\n0.432180 0.475821 0.782332 H\n0.567820 0.975821 0.717668 H\n0.067820 0.524179 0.282332 H\n0.932180 0.024179 0.217668 H\n0.444754 0.478488 0.216047 H\n0.555246 0.978488 0.283953 H\n0.055246 0.521512 0.716047 H\n0.944754 0.021512 0.783953 H\n0.555246 0.521512 0.783953 H\n0.444754 0.021512 0.716047 H\n0.944754 0.478488 0.283953 H\n0.055246 0.978488 0.216047 H\n0.293799 0.439783 0.025873 H\n0.706201 0.939783 0.474127 H\n0.206201 0.560217 0.525873 H\n0.793799 0.060217 0.974127 H\n0.706201 0.560217 0.974127 H\n0.293799 0.060217 0.525873 H\n0.793799 0.439783 0.474127 H\n0.206201 0.939783 0.025873 H\n0.300411 0.567367 0.980736 H\n0.699589 0.067367 0.519264 H\n0.199589 0.432633 0.480736 H\n0.800411 0.932633 0.019264 H\n0.699589 0.432633 0.019264 H\n0.300411 0.932633 0.480736 H\n0.800411 0.567367 0.519264 H\n0.199589 0.067367 0.980736 H\n0.177665 0.827598 0.333324 S\n0.822335 0.327598 0.166676 S\n0.322335 0.172402 0.833324 S\n0.677665 0.672402 0.666676 S\n0.822335 0.172402 0.666676 S\n0.177665 0.672402 0.833324 S\n0.677665 0.827598 0.166676 S\n0.322335 0.327598 0.333324 S\n0.249926 0.765471 0.259301 O\n0.750074 0.265471 0.240699 O\n0.250074 0.234529 0.759301 O\n0.749926 0.734529 0.740699 O\n0.750074 0.234529 0.740699 O\n0.249926 0.734529 0.759301 O\n0.749926 0.765471 0.240699 O\n0.250074 0.265471 0.259301 O\n0.069692 0.773879 0.339526 O\n0.930308 0.273879 0.160474 O\n0.430308 0.226121 0.839526 O\n0.569692 0.726121 0.660474 O\n0.930308 0.226121 0.660474 O\n0.069692 0.726121 0.839526 O\n0.569692 0.773879 0.160474 O\n0.430308 0.273879 0.339526 O\n0.163925 0.939743 0.293660 O\n0.836075 0.439743 0.206340 O\n0.336075 0.060257 0.793660 O\n0.663925 0.560257 0.706340 O\n0.836075 0.060257 0.706340 O\n0.163925 0.560257 0.793660 O\n0.663925 0.939743 0.206340 O\n0.336075 0.439743 0.293660 O\n0.226860 0.830400 0.442243 O\n0.773140 0.330400 0.057757 O\n0.273140 0.169600 0.942243 O\n0.726860 0.669600 0.557757 O\n0.773140 0.169600 0.557757 O\n0.226860 0.669600 0.942243 O\n0.726860 0.830400 0.057757 O\n0.273140 0.330400 0.442243 O\n0.168673 0.558860 0.200308 O\n0.831327 0.058860 0.299692 O\n0.331327 0.441140 0.700308 O\n0.668673 0.941140 0.799692 O\n0.831327 0.441140 0.799692 O\n0.168673 0.941140 0.700308 O\n0.668673 0.558860 0.299692 O\n0.331327 0.058860 0.200308 O\n0.287872 0.849684 0.054712 O\n0.712128 0.349684 0.445288 O\n0.212128 0.150316 0.554712 O\n0.787872 0.650316 0.945288 O\n0.712128 0.150316 0.945288 O\n0.287872 0.650316 0.554712 O\n0.787872 0.849684 0.445288 O\n0.212128 0.349684 0.054712 O\n0.454778 0.716089 0.343441 O\n0.545222 0.216089 0.156559 O\n0.045222 0.283911 0.843441 O\n0.954778 0.783911 0.656559 O\n0.545222 0.283911 0.656559 O\n0.454778 0.783911 0.843441 O\n0.954778 0.716089 0.156559 O\n0.045222 0.216089 0.343441 O\n0.504506 0.656817 0.997327 O\n0.495494 0.156817 0.502673 O\n0.995494 0.343183 0.497327 O\n0.004506 0.843183 0.002673 O\n0.495494 0.343183 0.002673 O\n0.504506 0.843183 0.497327 O\n0.004506 0.656817 0.502673 O\n0.995494 0.156817 0.997327 O\n0.506994 0.498807 0.170951 O\n0.493006 0.998807 0.329049 O\n0.993006 0.501193 0.670951 O\n0.006994 0.001193 0.829049 O\n0.493006 0.501193 0.829049 O\n0.506994 0.001193 0.670951 O\n0.006994 0.498807 0.329049 O\n0.993006 0.998807 0.170951 O\n0.342756 0.502622 0.003785 O\n0.657244 0.002622 0.496215 O\n0.157244 0.497378 0.503785 O\n0.842756 0.997378 0.996215 O\n0.657244 0.497378 0.996215 O\n0.342756 0.997378 0.503785 O\n0.842756 0.502622 0.496215 O\n0.157244 0.002622 0.003785 O\n",
"nsites": 192,
"nelements": 5,
"elements": [
"Cs",
"Mn",
"H",
"S",
"O"
],
"chemical_system": "Cs-H-Mn-O-S",
"density": 2.053639704567051,
"density_atomic": 0.09957707050629999,
"volume": 1928.1547350587366,
"volume_molar": 6.047718344575114,
"formula_full": "Cs4 Mn4 H96 S8 O80",
"formula_reduced": "CsMnH24(SO10)2",
"formula_anonymous": "ABC2D20E24",
"energy": -1075.34318672,
"energy_per_atom": -5.600745764166667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1013.71118672,
"band_gap": 1.8193,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 15.9953521,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:49.195000Z",
"spacegroup": 61
},
{
"id": "mp-1202355",
"created_at": "2022-09-04T14:40:22.618896Z",
"structure_string": "Cs4 Cr4 H96 Se8 O80\n1.0\n12.711585 0.000001 0.000013\n0.000001 12.711566 0.000007\n0.000013 0.000007 12.711584\nCs Cr H Se O\n4 4 96 8 80\ndirect\n0.500002 0.500002 0.999994 Cs\n0.500004 0.999995 0.499995 Cs\n0.000001 0.499999 0.499997 Cs\n0.000003 0.999996 0.999996 Cs\n0.000163 0.000161 0.500403 Cr\n0.999658 0.499951 0.000491 Cr\n0.499962 0.000273 0.000187 Cr\n0.499613 0.499787 0.499928 Cr\n0.381285 0.333015 0.215553 H\n0.618725 0.833014 0.284433 H\n0.118723 0.666983 0.715554 H\n0.881286 0.166983 0.784433 H\n0.215564 0.381277 0.333008 H\n0.284443 0.618716 0.833011 H\n0.715563 0.118719 0.666979 H\n0.784442 0.881281 0.166977 H\n0.333019 0.215560 0.381272 H\n0.833019 0.284439 0.618712 H\n0.666987 0.715559 0.118711 H\n0.166988 0.784439 0.881273 H\n0.618724 0.666982 0.784432 H\n0.381283 0.166982 0.715552 H\n0.881282 0.333014 0.284433 H\n0.118723 0.833016 0.215555 H\n0.784442 0.618715 0.666975 H\n0.715564 0.381278 0.166979 H\n0.284443 0.881279 0.333009 H\n0.215564 0.118717 0.833009 H\n0.666989 0.784439 0.618713 H\n0.166987 0.715559 0.381274 H\n0.333019 0.284440 0.881272 H\n0.833019 0.215558 0.118712 H\n0.498352 0.296689 0.225060 H\n0.501656 0.796688 0.274925 H\n0.001656 0.703308 0.725063 H\n0.998354 0.203311 0.774922 H\n0.225073 0.498347 0.296682 H\n0.274932 0.501652 0.796688 H\n0.725070 0.001651 0.703300 H\n0.774934 0.998347 0.203303 H\n0.296691 0.225069 0.498342 H\n0.796694 0.274930 0.501645 H\n0.703313 0.725068 0.001644 H\n0.203314 0.774931 0.998341 H\n0.501657 0.703306 0.774927 H\n0.498350 0.203308 0.725063 H\n0.998352 0.296690 0.274926 H\n0.001657 0.796688 0.225059 H\n0.774938 0.501652 0.703302 H\n0.725071 0.498348 0.203306 H\n0.274936 0.998348 0.296684 H\n0.225073 0.001649 0.796683 H\n0.703315 0.774928 0.501643 H\n0.203315 0.725068 0.498341 H\n0.296693 0.274928 0.998341 H\n0.796694 0.225063 0.001645 H\n0.924034 0.807273 0.470217 H\n0.075979 0.307270 0.029772 H\n0.575978 0.192731 0.970216 H\n0.424038 0.692727 0.529768 H\n0.470230 0.924027 0.807266 H\n0.029776 0.075962 0.307265 H\n0.970224 0.575976 0.192729 H\n0.529779 0.424028 0.692724 H\n0.807274 0.470223 0.924014 H\n0.307271 0.029774 0.075966 H\n0.192741 0.970222 0.575967 H\n0.692731 0.529772 0.424028 H\n0.075979 0.192737 0.529768 H\n0.924032 0.692729 0.970217 H\n0.424039 0.807271 0.029770 H\n0.575980 0.307270 0.470215 H\n0.529782 0.075970 0.192727 H\n0.970228 0.924021 0.692726 H\n0.029778 0.424037 0.807270 H\n0.470226 0.575975 0.307261 H\n0.192737 0.529772 0.075960 H\n0.692732 0.970223 0.924021 H\n0.807279 0.029775 0.424023 H\n0.307272 0.470223 0.575969 H\n0.051842 0.793922 0.476684 H\n0.948163 0.293914 0.023308 H\n0.448158 0.206082 0.976678 H\n0.551847 0.706075 0.523305 H\n0.476692 0.051835 0.793914 H\n0.023318 0.948163 0.293922 H\n0.976691 0.448147 0.206084 H\n0.523316 0.551842 0.706070 H\n0.793918 0.476687 0.051835 H\n0.293923 0.023310 0.948150 H\n0.206084 0.976684 0.448146 H\n0.706078 0.523310 0.551830 H\n0.948156 0.206082 0.523308 H\n0.051846 0.706074 0.976681 H\n0.551842 0.793922 0.023305 H\n0.448162 0.293914 0.476680 H\n0.523319 0.948149 0.206074 H\n0.976690 0.051847 0.706081 H\n0.023313 0.551833 0.793922 H\n0.476694 0.448158 0.293910 H\n0.206078 0.523312 0.948150 H\n0.706085 0.976686 0.051834 H\n0.793922 0.023310 0.551829 H\n0.293919 0.476685 0.448147 H\n0.314702 0.685301 0.185296 Se\n0.685312 0.185298 0.314691 Se\n0.185301 0.314695 0.685301 Se\n0.814695 0.814695 0.814693 Se\n0.685306 0.314697 0.814684 Se\n0.314705 0.814692 0.685296 Se\n0.814691 0.685301 0.314697 Se\n0.185305 0.185302 0.185296 Se\n0.238294 0.761708 0.261701 O\n0.761713 0.261709 0.238283 O\n0.261714 0.238292 0.761700 O\n0.738296 0.738293 0.738287 O\n0.761712 0.238287 0.738281 O\n0.238297 0.738293 0.761700 O\n0.738297 0.761707 0.238284 O\n0.261715 0.261710 0.261703 O\n0.265425 0.563011 0.179427 O\n0.734583 0.063009 0.320565 O\n0.234588 0.436987 0.679413 O\n0.765421 0.936992 0.820563 O\n0.179432 0.265415 0.563002 O\n0.320578 0.734580 0.063009 O\n0.679435 0.234584 0.436984 O\n0.820572 0.765412 0.936984 O\n0.563013 0.179430 0.265406 O\n0.063017 0.320569 0.734568 O\n0.436994 0.679422 0.234578 O\n0.936997 0.820570 0.765413 O\n0.734588 0.436986 0.820568 O\n0.265422 0.936992 0.679417 O\n0.765417 0.563009 0.320568 O\n0.234587 0.063008 0.179422 O\n0.820567 0.734577 0.436982 O\n0.679429 0.265417 0.936985 O\n0.320575 0.765415 0.563001 O\n0.179432 0.234584 0.063003 O\n0.436991 0.820572 0.734576 O\n0.936994 0.679419 0.265409 O\n0.563012 0.320573 0.765411 O\n0.063018 0.179429 0.234572 O\n0.454229 0.359648 0.210136 O\n0.545782 0.859649 0.289852 O\n0.045784 0.640357 0.710133 O\n0.954230 0.140351 0.789850 O\n0.210144 0.454220 0.359642 O\n0.289862 0.545776 0.859644 O\n0.710145 0.045778 0.640345 O\n0.789862 0.954222 0.140349 O\n0.359649 0.210139 0.454216 O\n0.859654 0.289853 0.545770 O\n0.640357 0.710135 0.045770 O\n0.140353 0.789862 0.954215 O\n0.545782 0.640347 0.789851 O\n0.454224 0.140354 0.710130 O\n0.954226 0.359652 0.289851 O\n0.045783 0.859642 0.210129 O\n0.789864 0.545775 0.640348 O\n0.710146 0.454220 0.140345 O\n0.289864 0.954224 0.359645 O\n0.210145 0.045774 0.859643 O\n0.640360 0.789861 0.545769 O\n0.140359 0.710137 0.454217 O\n0.359653 0.289860 0.954214 O\n0.859653 0.210139 0.045771 O\n0.990447 0.842190 0.495375 O\n0.009559 0.342182 0.004625 O\n0.509566 0.157841 0.995372 O\n0.490429 0.657804 0.504611 O\n0.495389 0.990445 0.842183 O\n0.004630 0.009568 0.342205 O\n0.995378 0.509563 0.157852 O\n0.504621 0.490425 0.657809 O\n0.842156 0.495382 0.990442 O\n0.342180 0.004625 0.009567 O\n0.157839 0.995378 0.509570 O\n0.657800 0.504618 0.490429 O\n0.009576 0.157835 0.504616 O\n0.990426 0.657818 0.995376 O\n0.490441 0.842201 0.004616 O\n0.509556 0.342165 0.495371 O\n0.504628 0.009574 0.157827 O\n0.995383 0.990439 0.657846 O\n0.004615 0.490436 0.842211 O\n0.495379 0.509560 0.342167 O\n0.157807 0.504616 0.009574 O\n0.657826 0.995377 0.990438 O\n0.842200 0.004624 0.490441 O\n0.342161 0.495380 0.509555 O\n",
"nsites": 192,
"nelements": 5,
"elements": [
"Cs",
"Cr",
"H",
"Se",
"O"
],
"chemical_system": "Cr-Cs-H-O-Se",
"density": 2.22160816217981,
"density_atomic": 0.09347657566227069,
"volume": 2053.9905173002144,
"volume_molar": 6.442406257753701,
"formula_full": "Cs4 Cr4 H96 Se8 O80",
"formula_reduced": "CsCrH24(SeO10)2",
"formula_anonymous": "ABC2D20E24",
"energy": -1052.45523295,
"energy_per_atom": -5.481537671614583,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -989.49923295,
"band_gap": 3.957,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 11.9999994,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:54.037000Z",
"spacegroup": 205
},
{
"id": "mp-651806",
"created_at": "2022-09-04T14:41:33.776610Z",
"structure_string": "In8 Re16 C80 Cl8 O80\n1.0\n13.039371 0.000000 0.000000\n0.000000 10.735103 0.000000\n0.000000 3.163140 25.444352\nIn Re C Cl O\n8 16 80 8 80\ndirect\n0.279855 0.572123 0.111778 In\n0.779855 0.927877 0.388222 In\n0.220145 0.072123 0.611778 In\n0.293916 0.495361 0.266193 In\n0.720145 0.427877 0.888222 In\n0.706084 0.504639 0.733807 In\n0.206084 0.995361 0.766193 In\n0.793916 0.004639 0.233807 In\n0.666708 0.176742 0.931294 Re\n0.833292 0.676742 0.431294 Re\n0.234232 0.249989 0.314801 Re\n0.734232 0.250011 0.185199 Re\n0.789302 0.630643 0.940994 Re\n0.138067 0.190949 0.825545 Re\n0.861933 0.809051 0.174455 Re\n0.265768 0.749989 0.814801 Re\n0.710698 0.130643 0.440994 Re\n0.638067 0.309051 0.674455 Re\n0.289302 0.869357 0.559006 Re\n0.166708 0.323258 0.568706 Re\n0.361933 0.690949 0.325545 Re\n0.210698 0.369357 0.059006 Re\n0.765768 0.750011 0.685199 Re\n0.333292 0.823258 0.068706 Re\n0.153220 0.215699 0.251963 C\n0.026238 0.270409 0.594338 C\n0.645499 0.821266 0.720204 C\n0.685980 0.652116 0.452011 C\n0.314020 0.347884 0.547989 C\n0.659354 0.266579 0.478345 C\n0.341008 0.388875 0.017431 C\n0.239113 0.790700 0.297733 C\n0.973762 0.729591 0.405662 C\n0.473762 0.770409 0.094338 C\n0.198919 0.091884 0.356980 C\n0.479155 0.573924 0.345629 C\n0.854501 0.321266 0.220204 C\n0.592297 0.185606 0.629488 C\n0.180142 0.801964 0.872938 C\n0.215440 0.757170 0.615385 C\n0.297634 0.872506 0.139401 C\n0.702366 0.127494 0.860599 C\n0.123863 0.491569 0.539436 C\n0.352738 0.006869 0.509862 C\n0.739113 0.709300 0.202267 C\n0.354501 0.178734 0.279796 C\n0.202366 0.372506 0.639401 C\n0.260887 0.290700 0.797733 C\n0.840646 0.766579 0.978345 C\n0.346780 0.715699 0.751963 C\n0.658992 0.611125 0.982569 C\n0.841008 0.111125 0.482569 C\n0.801081 0.908116 0.643020 C\n0.680142 0.698036 0.627062 C\n0.526238 0.229591 0.905662 C\n0.411294 0.869560 0.606152 C\n0.814020 0.152116 0.952011 C\n0.520845 0.426076 0.654371 C\n0.437508 0.760576 0.260102 C\n0.715440 0.742830 0.884615 C\n0.062492 0.260576 0.760102 C\n0.319858 0.301964 0.372938 C\n0.724172 0.398279 0.617142 C\n0.145499 0.678734 0.779796 C\n0.142160 0.252019 0.501204 C\n0.088706 0.369560 0.106152 C\n0.357840 0.752019 0.001204 C\n0.647262 0.993131 0.490138 C\n0.907703 0.685606 0.129488 C\n0.301081 0.591884 0.856980 C\n0.159354 0.233421 0.021655 C\n0.846780 0.784301 0.748037 C\n0.852738 0.493131 0.990138 C\n0.876137 0.508431 0.460564 C\n0.407703 0.814394 0.370512 C\n0.760887 0.209300 0.702267 C\n0.698919 0.408116 0.143020 C\n0.115582 0.347059 0.339380 C\n0.185980 0.847884 0.047989 C\n0.653220 0.284301 0.248037 C\n0.562492 0.239424 0.739898 C\n0.784560 0.242830 0.384615 C\n0.092297 0.314394 0.870512 C\n0.857840 0.747981 0.498796 C\n0.275828 0.601721 0.382858 C\n0.284560 0.257170 0.115385 C\n0.020845 0.073924 0.845629 C\n0.376137 0.991569 0.039436 C\n0.642160 0.247981 0.998796 C\n0.588706 0.130440 0.393848 C\n0.979155 0.926076 0.154371 C\n0.158992 0.888875 0.517431 C\n0.819858 0.198036 0.127062 C\n0.623863 0.008431 0.960564 C\n0.937508 0.739424 0.239898 C\n0.147262 0.506869 0.009862 C\n0.615582 0.152941 0.160620 C\n0.224172 0.101721 0.882858 C\n0.340646 0.733421 0.521655 C\n0.775828 0.898279 0.117142 C\n0.384418 0.847059 0.839380 C\n0.884418 0.652941 0.660620 C\n0.797634 0.627494 0.360599 C\n0.911294 0.630440 0.893848 C\n0.085234 0.984934 0.684519 Cl\n0.338670 0.087637 0.694173 Cl\n0.661330 0.912363 0.305827 Cl\n0.838670 0.412363 0.805827 Cl\n0.914766 0.015066 0.315481 Cl\n0.414766 0.484934 0.184519 Cl\n0.161330 0.587637 0.194173 Cl\n0.585234 0.515066 0.815481 Cl\n0.388371 0.088211 0.481618 O\n0.170001 0.850572 0.281170 O\n0.433704 0.884672 0.398965 O\n0.670001 0.649428 0.218830 O\n0.944720 0.242143 0.609013 O\n0.775036 0.596317 0.320529 O\n0.111629 0.588211 0.981618 O\n0.868648 0.165869 0.093244 O\n0.049063 0.405300 0.354196 O\n0.327934 0.194459 0.148291 O\n0.106045 0.194313 0.215849 O\n0.725193 0.952050 0.084605 O\n0.172066 0.694459 0.648291 O\n0.919404 0.366532 0.242298 O\n0.370273 0.652511 0.499530 O\n0.453257 0.494114 0.642796 O\n0.950937 0.594700 0.645804 O\n0.520853 0.199212 0.778206 O\n0.979147 0.699212 0.278206 O\n0.829999 0.149428 0.718830 O\n0.416600 0.400304 0.993657 O\n0.479147 0.800788 0.221794 O\n0.055280 0.757857 0.390987 O\n0.580596 0.866532 0.742298 O\n0.083400 0.900304 0.493657 O\n0.100753 0.860333 0.035913 O\n0.827934 0.305541 0.351709 O\n0.275036 0.903683 0.179471 O\n0.933704 0.615328 0.101035 O\n0.606045 0.305687 0.284151 O\n0.679218 0.501741 0.117176 O\n0.224964 0.403683 0.679471 O\n0.893955 0.805687 0.784151 O\n0.129386 0.210938 0.461945 O\n0.274807 0.047950 0.915395 O\n0.900935 0.408110 0.478517 O\n0.444720 0.257857 0.890987 O\n0.546743 0.505886 0.357204 O\n0.672066 0.805541 0.851709 O\n0.631352 0.665869 0.593244 O\n0.481596 0.870456 0.633492 O\n0.020853 0.300788 0.721794 O\n0.870614 0.789062 0.538055 O\n0.129727 0.152511 0.999530 O\n0.774807 0.452050 0.584605 O\n0.179218 0.998259 0.382824 O\n0.899247 0.139667 0.964087 O\n0.450937 0.905300 0.854196 O\n0.888371 0.411789 0.018382 O\n0.583400 0.599696 0.006343 O\n0.370614 0.710938 0.961945 O\n0.368648 0.334131 0.406756 O\n0.419404 0.133468 0.257702 O\n0.600753 0.639667 0.464087 O\n0.629727 0.347489 0.500470 O\n0.393955 0.694313 0.715849 O\n0.080596 0.633468 0.757702 O\n0.099065 0.591890 0.521483 O\n0.870273 0.847489 0.000470 O\n0.329999 0.350572 0.781170 O\n0.953257 0.005886 0.857204 O\n0.399247 0.360333 0.535913 O\n0.400935 0.091890 0.021483 O\n0.566296 0.115328 0.601035 O\n0.131352 0.834131 0.906756 O\n0.916600 0.099696 0.506343 O\n0.225193 0.547950 0.415395 O\n0.518404 0.129544 0.366508 O\n0.981596 0.629544 0.866508 O\n0.555280 0.742143 0.109013 O\n0.018404 0.370456 0.133492 O\n0.549063 0.094700 0.145804 O\n0.066296 0.384672 0.898965 O\n0.320782 0.498259 0.882824 O\n0.599065 0.908110 0.978517 O\n0.611629 0.911789 0.518382 O\n0.820782 0.001741 0.617176 O\n0.046743 0.994114 0.142796 O\n0.724964 0.096317 0.820529 O\n0.629386 0.289062 0.038055 O\n",
"nsites": 192,
"nelements": 5,
"elements": [
"In",
"Re",
"C",
"Cl",
"O"
],
"chemical_system": "C-Cl-In-O-Re",
"density": 2.9942263065280135,
"density_atomic": 0.05390722496337891,
"volume": 3561.6747129987198,
"volume_molar": 11.171305449484839,
"formula_full": "In8 Re16 C80 Cl8 O80",
"formula_reduced": "InRe2C10ClO10",
"formula_anonymous": "ABC2D10E10",
"energy": -1569.7729440100002,
"energy_per_atom": -8.175900750052085,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1509.90094401,
"band_gap": 3.4859,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0001072,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:23.504000Z",
"spacegroup": 14
},
{
"id": "mp-727512",
"created_at": "2022-09-04T14:40:30.121110Z",
"structure_string": "Cs4 V4 H96 S8 O80\n1.0\n12.524855 0.000000 0.000000\n0.000000 12.524855 0.000000\n0.000000 0.000000 12.524855\nCs V H S O\n4 4 96 8 80\ndirect\n0.000000 0.000000 0.500000 Cs\n0.000000 0.500000 0.000000 Cs\n0.500000 0.000000 0.000000 Cs\n0.500000 0.500000 0.500000 Cs\n0.500000 0.500000 0.000000 V\n0.500000 0.000000 0.500000 V\n0.000000 0.500000 0.500000 V\n0.000000 0.000000 0.000000 V\n0.219716 0.507663 0.231273 H\n0.780284 0.007663 0.268727 H\n0.280284 0.492337 0.731273 H\n0.719716 0.992337 0.768727 H\n0.231273 0.219716 0.507663 H\n0.268727 0.780284 0.007663 H\n0.731273 0.280284 0.492337 H\n0.768727 0.719716 0.992337 H\n0.507663 0.231273 0.219716 H\n0.007663 0.268727 0.780284 H\n0.492337 0.731273 0.280284 H\n0.992337 0.768727 0.719716 H\n0.780284 0.492337 0.768727 H\n0.219716 0.992337 0.731273 H\n0.719716 0.507663 0.268727 H\n0.280284 0.007663 0.231273 H\n0.768727 0.780284 0.492337 H\n0.731273 0.219716 0.992337 H\n0.268727 0.719716 0.507663 H\n0.231273 0.280284 0.007663 H\n0.492337 0.768727 0.780284 H\n0.992337 0.731273 0.219716 H\n0.507663 0.268727 0.719716 H\n0.007663 0.231273 0.280284 H\n0.181056 0.625901 0.222507 H\n0.818944 0.125901 0.277493 H\n0.318944 0.374099 0.722507 H\n0.681056 0.874099 0.777493 H\n0.222507 0.181056 0.625901 H\n0.277493 0.818944 0.125901 H\n0.722507 0.318944 0.374099 H\n0.777493 0.681056 0.874099 H\n0.625901 0.222507 0.181056 H\n0.125901 0.277493 0.818944 H\n0.374099 0.722507 0.318944 H\n0.874099 0.777493 0.681056 H\n0.818944 0.374099 0.777493 H\n0.181056 0.874099 0.722507 H\n0.681056 0.625901 0.277493 H\n0.318944 0.125901 0.222507 H\n0.777493 0.818944 0.374099 H\n0.722507 0.181056 0.874099 H\n0.277493 0.681056 0.625901 H\n0.222507 0.318944 0.125901 H\n0.374099 0.777493 0.818944 H\n0.874099 0.722507 0.181056 H\n0.625901 0.277493 0.681056 H\n0.125901 0.222507 0.318944 H\n0.478930 0.708981 0.936859 H\n0.521070 0.208981 0.563141 H\n0.021070 0.291019 0.436859 H\n0.978930 0.791019 0.063141 H\n0.936859 0.478930 0.708981 H\n0.563141 0.521070 0.208981 H\n0.436859 0.021070 0.291019 H\n0.063141 0.978930 0.791019 H\n0.708981 0.936859 0.478930 H\n0.208981 0.563141 0.521070 H\n0.291019 0.436859 0.021070 H\n0.791019 0.063141 0.978930 H\n0.521070 0.291019 0.063141 H\n0.478930 0.791019 0.436859 H\n0.978930 0.708981 0.563141 H\n0.021070 0.208981 0.936859 H\n0.063141 0.521070 0.291019 H\n0.436859 0.478930 0.791019 H\n0.563141 0.978930 0.708981 H\n0.936859 0.021070 0.208981 H\n0.291019 0.063141 0.521070 H\n0.791019 0.436859 0.478930 H\n0.708981 0.563141 0.978930 H\n0.208981 0.936859 0.021070 H\n0.525741 0.705443 0.061075 H\n0.474259 0.205443 0.438925 H\n0.974259 0.294557 0.561075 H\n0.025741 0.794557 0.938925 H\n0.061075 0.525741 0.705443 H\n0.438925 0.474259 0.205443 H\n0.561075 0.974259 0.294557 H\n0.938925 0.025741 0.794557 H\n0.705443 0.061075 0.525741 H\n0.205443 0.438925 0.474259 H\n0.294557 0.561075 0.974259 H\n0.794557 0.938925 0.025741 H\n0.474259 0.294557 0.938925 H\n0.525741 0.794557 0.561075 H\n0.025741 0.705443 0.438925 H\n0.974259 0.205443 0.061075 H\n0.938925 0.474259 0.294557 H\n0.561075 0.525741 0.794557 H\n0.438925 0.025741 0.705443 H\n0.061075 0.974259 0.205443 H\n0.294557 0.938925 0.474259 H\n0.794557 0.561075 0.525741 H\n0.705443 0.438925 0.025741 H\n0.205443 0.061075 0.974259 H\n0.172852 0.827148 0.327148 S\n0.827148 0.327148 0.172852 S\n0.327148 0.172852 0.827148 S\n0.672852 0.672852 0.672852 S\n0.827148 0.172852 0.672852 S\n0.172852 0.672852 0.827148 S\n0.672852 0.827148 0.172852 S\n0.327148 0.327148 0.327148 S\n0.242021 0.757979 0.257979 O\n0.757979 0.257979 0.242021 O\n0.257979 0.242021 0.757979 O\n0.742021 0.742021 0.742021 O\n0.757979 0.242021 0.742021 O\n0.242021 0.742021 0.757979 O\n0.742021 0.757979 0.242021 O\n0.257979 0.257979 0.257979 O\n0.064118 0.778837 0.336622 O\n0.935882 0.278837 0.163378 O\n0.435882 0.221163 0.836622 O\n0.564118 0.721163 0.663378 O\n0.336622 0.064118 0.778837 O\n0.163378 0.935882 0.278837 O\n0.836622 0.435882 0.221163 O\n0.663378 0.564118 0.721163 O\n0.778837 0.336622 0.064118 O\n0.278837 0.163378 0.935882 O\n0.221163 0.836622 0.435882 O\n0.721163 0.663378 0.564118 O\n0.935882 0.221163 0.663378 O\n0.064118 0.721163 0.836622 O\n0.564118 0.778837 0.163378 O\n0.435882 0.278837 0.336622 O\n0.663378 0.935882 0.221163 O\n0.836622 0.064118 0.721163 O\n0.163378 0.564118 0.778837 O\n0.336622 0.435882 0.278837 O\n0.221163 0.663378 0.935882 O\n0.721163 0.836622 0.064118 O\n0.778837 0.163378 0.564118 O\n0.278837 0.336622 0.435882 O\n0.157176 0.551316 0.211071 O\n0.842824 0.051316 0.288929 O\n0.342824 0.448684 0.711071 O\n0.657176 0.948684 0.788929 O\n0.211071 0.157176 0.551316 O\n0.288929 0.842824 0.051316 O\n0.711071 0.342824 0.448684 O\n0.788929 0.657176 0.948684 O\n0.551316 0.211071 0.157176 O\n0.051316 0.288929 0.842824 O\n0.448684 0.711071 0.342824 O\n0.948684 0.788929 0.657176 O\n0.842824 0.448684 0.788929 O\n0.157176 0.948684 0.711071 O\n0.657176 0.551316 0.288929 O\n0.342824 0.051316 0.211071 O\n0.788929 0.842824 0.448684 O\n0.711071 0.157176 0.948684 O\n0.288929 0.657176 0.551316 O\n0.211071 0.342824 0.051316 O\n0.448684 0.788929 0.842824 O\n0.948684 0.711071 0.157176 O\n0.551316 0.288929 0.657176 O\n0.051316 0.211071 0.342824 O\n0.501192 0.661421 0.999056 O\n0.498808 0.161421 0.500944 O\n0.998808 0.338579 0.499056 O\n0.001192 0.838579 0.000944 O\n0.999056 0.501192 0.661421 O\n0.500944 0.498808 0.161421 O\n0.499056 0.998808 0.338579 O\n0.000944 0.001192 0.838579 O\n0.661421 0.999056 0.501192 O\n0.161421 0.500944 0.498808 O\n0.338579 0.499056 0.998808 O\n0.838579 0.000944 0.001192 O\n0.498808 0.338579 0.000944 O\n0.501192 0.838579 0.499056 O\n0.001192 0.661421 0.500944 O\n0.998808 0.161421 0.999056 O\n0.000944 0.498808 0.338579 O\n0.499056 0.501192 0.838579 O\n0.500944 0.001192 0.661421 O\n0.999056 0.998808 0.161421 O\n0.338579 0.000944 0.498808 O\n0.838579 0.499056 0.501192 O\n0.661421 0.500944 0.001192 O\n0.161421 0.999056 0.998808 O\n",
"nsites": 192,
"nelements": 5,
"elements": [
"Cs",
"V",
"H",
"S",
"O"
],
"chemical_system": "Cs-H-O-S-V",
"density": 2.001827931549849,
"density_atomic": 0.09771992128144649,
"volume": 1964.7989630181366,
"volume_molar": 6.162654125206903,
"formula_full": "Cs4 V4 H96 S8 O80",
"formula_reduced": "CsVH24(SO10)2",
"formula_anonymous": "ABC2D20E24",
"energy": -1082.92647921,
"energy_per_atom": -5.64024207921875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1021.16647921,
"band_gap": 4.8327,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 8.0026526,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:00.823000Z",
"spacegroup": 205
},
{
"id": "mp-600080",
"created_at": "2022-09-04T14:40:36.274182Z",
"structure_string": "Si64 O128\n1.0\n13.046145 0.000000 0.000000\n0.000000 13.046145 0.000000\n0.000000 0.000000 25.713425\nSi O\n64 128\ndirect\n0.307086 0.248869 0.903633 Si\n0.751131 0.307086 0.403633 Si\n0.248869 0.692914 0.403633 Si\n0.307086 0.751131 0.096367 Si\n0.692914 0.248869 0.096367 Si\n0.692914 0.751131 0.903633 Si\n0.248869 0.307086 0.596367 Si\n0.751131 0.692914 0.596367 Si\n0.692914 0.751131 0.096367 Si\n0.248869 0.692914 0.596367 Si\n0.751131 0.307086 0.596367 Si\n0.692914 0.248869 0.903633 Si\n0.307086 0.751131 0.903633 Si\n0.307086 0.248869 0.096367 Si\n0.751131 0.692914 0.403633 Si\n0.248869 0.307086 0.403633 Si\n0.118536 0.117702 0.061851 Si\n0.882298 0.118536 0.561851 Si\n0.117702 0.881464 0.561851 Si\n0.118536 0.882298 0.938149 Si\n0.881464 0.117702 0.938149 Si\n0.881464 0.882298 0.061851 Si\n0.117702 0.118536 0.438149 Si\n0.882298 0.881464 0.438149 Si\n0.881464 0.882298 0.938149 Si\n0.117702 0.881464 0.438149 Si\n0.882298 0.118536 0.438149 Si\n0.881464 0.117702 0.061851 Si\n0.118536 0.882298 0.061851 Si\n0.118536 0.117702 0.938149 Si\n0.882298 0.881464 0.561851 Si\n0.117702 0.118536 0.561851 Si\n0.377276 0.382003 0.189994 Si\n0.617997 0.377276 0.689994 Si\n0.382003 0.622724 0.689994 Si\n0.377276 0.617997 0.810006 Si\n0.622724 0.382003 0.810006 Si\n0.622724 0.617997 0.189994 Si\n0.382003 0.377276 0.310006 Si\n0.617997 0.622724 0.310006 Si\n0.622724 0.617997 0.810006 Si\n0.382003 0.622724 0.310006 Si\n0.617997 0.377276 0.310006 Si\n0.622724 0.382003 0.189994 Si\n0.377276 0.617997 0.189994 Si\n0.377276 0.382003 0.810006 Si\n0.617997 0.622724 0.689994 Si\n0.382003 0.377276 0.689994 Si\n0.500000 0.121630 0.061667 Si\n0.878370 0.500000 0.561667 Si\n0.121630 0.500000 0.561667 Si\n0.500000 0.878370 0.938333 Si\n0.500000 0.121630 0.938333 Si\n0.500000 0.878370 0.061667 Si\n0.121630 0.500000 0.438333 Si\n0.878370 0.500000 0.438333 Si\n0.377892 0.378526 0.000000 Si\n0.621474 0.377892 0.500000 Si\n0.378526 0.622108 0.500000 Si\n0.377892 0.621474 0.000000 Si\n0.622108 0.378526 0.000000 Si\n0.622108 0.621474 0.000000 Si\n0.378526 0.377892 0.500000 Si\n0.621474 0.622108 0.500000 Si\n0.145938 0.122638 0.000000 O\n0.877362 0.145938 0.500000 O\n0.122638 0.854062 0.500000 O\n0.145938 0.877362 0.000000 O\n0.854062 0.122638 0.000000 O\n0.854062 0.877362 0.000000 O\n0.122638 0.145938 0.500000 O\n0.877362 0.854062 0.500000 O\n0.134656 0.000000 0.082315 O\n0.000000 0.134656 0.582315 O\n0.000000 0.865344 0.582315 O\n0.134656 0.000000 0.917685 O\n0.865344 0.000000 0.917685 O\n0.865344 0.000000 0.082315 O\n0.000000 0.134656 0.417685 O\n0.000000 0.865344 0.417685 O\n0.000000 0.153648 0.071621 O\n0.846352 0.000000 0.571621 O\n0.153648 0.000000 0.571621 O\n0.000000 0.846352 0.928379 O\n0.000000 0.153648 0.928379 O\n0.000000 0.846352 0.071621 O\n0.153648 0.000000 0.428379 O\n0.846352 0.000000 0.428379 O\n0.195142 0.194538 0.092659 O\n0.805462 0.195142 0.592659 O\n0.194538 0.804858 0.592659 O\n0.195142 0.805462 0.907341 O\n0.804858 0.194538 0.907341 O\n0.804858 0.805462 0.092659 O\n0.194538 0.195142 0.407341 O\n0.805462 0.804858 0.407341 O\n0.804858 0.805462 0.907341 O\n0.194538 0.804858 0.407341 O\n0.805462 0.195142 0.407341 O\n0.804858 0.194538 0.092659 O\n0.195142 0.805462 0.092659 O\n0.195142 0.194538 0.907341 O\n0.805462 0.804858 0.592659 O\n0.194538 0.195142 0.592659 O\n0.397392 0.164200 0.909928 O\n0.835800 0.397392 0.409928 O\n0.164200 0.602608 0.409928 O\n0.397392 0.835800 0.090072 O\n0.602608 0.164200 0.090072 O\n0.602608 0.835800 0.909928 O\n0.164200 0.397392 0.590072 O\n0.835800 0.602608 0.590072 O\n0.602608 0.835800 0.090072 O\n0.164200 0.602608 0.590072 O\n0.835800 0.397392 0.590072 O\n0.602608 0.164200 0.909928 O\n0.397392 0.835800 0.909928 O\n0.397392 0.164200 0.090072 O\n0.835800 0.602608 0.409928 O\n0.164200 0.397392 0.409928 O\n0.320769 0.334861 0.948616 O\n0.665139 0.320769 0.448616 O\n0.334861 0.679231 0.448616 O\n0.320769 0.665139 0.051384 O\n0.679231 0.334861 0.051384 O\n0.679231 0.665139 0.948616 O\n0.334861 0.320769 0.551384 O\n0.665139 0.679231 0.551384 O\n0.679231 0.665139 0.051384 O\n0.334861 0.679231 0.551384 O\n0.665139 0.320769 0.551384 O\n0.679231 0.334861 0.948616 O\n0.320769 0.665139 0.948616 O\n0.320769 0.334861 0.051384 O\n0.665139 0.679231 0.448616 O\n0.334861 0.320769 0.448616 O\n0.314498 0.304055 0.847134 O\n0.695945 0.314498 0.347134 O\n0.304055 0.685502 0.347134 O\n0.314498 0.695945 0.152866 O\n0.685502 0.304055 0.152866 O\n0.685502 0.695945 0.847134 O\n0.304055 0.314498 0.652866 O\n0.695945 0.685502 0.652866 O\n0.685502 0.695945 0.152866 O\n0.304055 0.685502 0.652866 O\n0.695945 0.314498 0.652866 O\n0.685502 0.304055 0.847134 O\n0.314498 0.695945 0.847134 O\n0.314498 0.304055 0.152866 O\n0.695945 0.685502 0.347134 O\n0.304055 0.314498 0.347134 O\n0.500000 0.000000 0.067644 O\n0.000000 0.500000 0.567644 O\n0.500000 0.000000 0.932356 O\n0.000000 0.500000 0.432356 O\n0.500000 0.149392 0.000000 O\n0.850608 0.500000 0.500000 O\n0.149392 0.500000 0.500000 O\n0.500000 0.850608 0.000000 O\n0.500000 0.352788 0.000000 O\n0.647212 0.500000 0.500000 O\n0.352788 0.500000 0.500000 O\n0.500000 0.647212 0.000000 O\n0.364530 0.500000 0.000000 O\n0.500000 0.364530 0.500000 O\n0.500000 0.635470 0.500000 O\n0.635470 0.500000 0.000000 O\n0.351411 0.351411 0.250000 O\n0.648589 0.351411 0.750000 O\n0.351411 0.648589 0.750000 O\n0.648589 0.648589 0.250000 O\n0.648589 0.648589 0.750000 O\n0.351411 0.648589 0.250000 O\n0.648589 0.351411 0.250000 O\n0.351411 0.351411 0.750000 O\n0.500000 0.371593 0.178787 O\n0.628407 0.500000 0.678787 O\n0.371593 0.500000 0.678787 O\n0.500000 0.628407 0.821213 O\n0.500000 0.371593 0.821213 O\n0.500000 0.628407 0.178787 O\n0.371593 0.500000 0.321213 O\n0.628407 0.500000 0.321213 O\n0.341637 0.500000 0.178574 O\n0.500000 0.341637 0.678574 O\n0.500000 0.658363 0.678574 O\n0.341637 0.500000 0.821426 O\n0.658363 0.500000 0.821426 O\n0.658363 0.500000 0.178574 O\n0.500000 0.341637 0.321426 O\n0.500000 0.658363 0.321426 O\n",
"nsites": 192,
"nelements": 2,
"elements": [
"Si",
"O"
],
"chemical_system": "O-Si",
"density": 1.4590351241079755,
"density_atomic": 0.04387093580618596,
"volume": 4376.473774077263,
"volume_molar": 13.72694848955298,
"formula_full": "Si64 O128",
"formula_reduced": "SiO2",
"formula_anonymous": "AB2",
"energy": -1603.54755605,
"energy_per_atom": -8.351810187760416,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1515.61155605,
"band_gap": 5.4798,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.000117,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:54.955000Z",
"spacegroup": 131
},
{
"id": "mp-746702",
"created_at": "2022-09-04T14:46:28.334379Z",
"structure_string": "Cs4 Fe4 H96 S8 O80\n1.0\n12.451834 0.000000 0.000000\n0.000000 12.451834 0.000000\n0.000000 0.000000 12.451834\nCs Fe H S O\n4 4 96 8 80\ndirect\n0.000000 0.000000 0.500000 Cs\n0.000000 0.500000 0.000000 Cs\n0.500000 0.000000 0.000000 Cs\n0.500000 0.500000 0.500000 Cs\n0.500000 0.500000 0.000000 Fe\n0.500000 0.000000 0.500000 Fe\n0.000000 0.500000 0.500000 Fe\n0.000000 0.000000 0.000000 Fe\n0.221907 0.509371 0.230186 H\n0.778093 0.009371 0.269814 H\n0.278093 0.490629 0.730186 H\n0.721907 0.990629 0.769814 H\n0.230186 0.221907 0.509371 H\n0.269814 0.778093 0.009371 H\n0.730186 0.278093 0.490629 H\n0.769814 0.721907 0.990629 H\n0.509371 0.230186 0.221907 H\n0.009371 0.269814 0.778093 H\n0.490629 0.730186 0.278093 H\n0.990629 0.769814 0.721907 H\n0.778093 0.490629 0.769814 H\n0.221907 0.990629 0.730186 H\n0.721907 0.509371 0.269814 H\n0.278093 0.009371 0.230186 H\n0.769814 0.778093 0.490629 H\n0.730186 0.221907 0.990629 H\n0.269814 0.721907 0.509371 H\n0.230186 0.278093 0.009371 H\n0.490629 0.769814 0.778093 H\n0.990629 0.730186 0.221907 H\n0.509371 0.269814 0.721907 H\n0.009371 0.230186 0.278093 H\n0.181913 0.628034 0.221035 H\n0.818087 0.128034 0.278965 H\n0.318087 0.371966 0.721035 H\n0.681913 0.871966 0.778965 H\n0.221035 0.181913 0.628034 H\n0.278965 0.818087 0.128034 H\n0.721035 0.318087 0.371966 H\n0.778965 0.681913 0.871966 H\n0.628034 0.221035 0.181913 H\n0.128034 0.278965 0.818087 H\n0.371966 0.721035 0.318087 H\n0.871966 0.778965 0.681913 H\n0.818087 0.371966 0.778965 H\n0.181913 0.871966 0.721035 H\n0.681913 0.628034 0.278965 H\n0.318087 0.128034 0.221035 H\n0.778965 0.818087 0.371966 H\n0.721035 0.181913 0.871966 H\n0.278965 0.681913 0.628034 H\n0.221035 0.318087 0.128034 H\n0.371966 0.778965 0.818087 H\n0.871966 0.721035 0.181913 H\n0.628034 0.278965 0.681913 H\n0.128034 0.221035 0.318087 H\n0.477505 0.710532 0.934980 H\n0.522495 0.210532 0.565020 H\n0.022495 0.289468 0.434980 H\n0.977505 0.789468 0.065020 H\n0.934980 0.477505 0.710532 H\n0.565020 0.522495 0.210532 H\n0.434980 0.022495 0.289468 H\n0.065020 0.977505 0.789468 H\n0.710532 0.934980 0.477505 H\n0.210532 0.565020 0.522495 H\n0.289468 0.434980 0.022495 H\n0.789468 0.065020 0.977505 H\n0.522495 0.289468 0.065020 H\n0.477505 0.789468 0.434980 H\n0.977505 0.710532 0.565020 H\n0.022495 0.210532 0.934980 H\n0.065020 0.522495 0.289468 H\n0.434980 0.477505 0.789468 H\n0.565020 0.977505 0.710532 H\n0.934980 0.022495 0.210532 H\n0.289468 0.065020 0.522495 H\n0.789468 0.434980 0.477505 H\n0.710532 0.565020 0.977505 H\n0.210532 0.934980 0.022495 H\n0.522928 0.706270 0.060689 H\n0.477072 0.206270 0.439311 H\n0.977072 0.293730 0.560689 H\n0.022928 0.793730 0.939311 H\n0.060689 0.522928 0.706270 H\n0.439311 0.477072 0.206270 H\n0.560689 0.977072 0.293730 H\n0.939311 0.022928 0.793730 H\n0.706270 0.060689 0.522928 H\n0.206270 0.439311 0.477072 H\n0.293730 0.560689 0.977072 H\n0.793730 0.939311 0.022928 H\n0.477072 0.293730 0.939311 H\n0.522928 0.793730 0.560689 H\n0.022928 0.706270 0.439311 H\n0.977072 0.206270 0.060689 H\n0.939311 0.477072 0.293730 H\n0.560689 0.522928 0.793730 H\n0.439311 0.022928 0.706270 H\n0.060689 0.977072 0.206270 H\n0.293730 0.939311 0.477072 H\n0.793730 0.560689 0.522928 H\n0.706270 0.439311 0.022928 H\n0.206270 0.060689 0.977072 H\n0.172121 0.827879 0.327879 S\n0.827879 0.327879 0.172121 S\n0.327879 0.172121 0.827879 S\n0.672121 0.672121 0.672121 S\n0.827879 0.172121 0.672121 S\n0.172121 0.672121 0.827879 S\n0.672121 0.827879 0.172121 S\n0.327879 0.327879 0.327879 S\n0.241750 0.758250 0.258250 O\n0.758250 0.258250 0.241750 O\n0.258250 0.241750 0.758250 O\n0.741750 0.741750 0.741750 O\n0.758250 0.241750 0.741750 O\n0.241750 0.741750 0.758250 O\n0.741750 0.758250 0.241750 O\n0.258250 0.258250 0.258250 O\n0.062108 0.780611 0.335360 O\n0.937892 0.280611 0.164640 O\n0.437892 0.219389 0.835360 O\n0.562108 0.719389 0.664640 O\n0.335360 0.062108 0.780611 O\n0.164640 0.937892 0.280611 O\n0.835360 0.437892 0.219389 O\n0.664640 0.562108 0.719389 O\n0.780611 0.335360 0.062108 O\n0.280611 0.164640 0.937892 O\n0.219389 0.835360 0.437892 O\n0.719389 0.664640 0.562108 O\n0.937892 0.219389 0.664640 O\n0.062108 0.719389 0.835360 O\n0.562108 0.780611 0.164640 O\n0.437892 0.280611 0.335360 O\n0.664640 0.937892 0.219389 O\n0.835360 0.062108 0.719389 O\n0.164640 0.562108 0.780611 O\n0.335360 0.437892 0.280611 O\n0.219389 0.664640 0.937892 O\n0.719389 0.835360 0.062108 O\n0.780611 0.164640 0.562108 O\n0.280611 0.335360 0.437892 O\n0.158504 0.553069 0.209226 O\n0.841496 0.053069 0.290774 O\n0.341496 0.446931 0.709226 O\n0.658504 0.946931 0.790774 O\n0.209226 0.158504 0.553069 O\n0.290774 0.841496 0.053069 O\n0.709226 0.341496 0.446931 O\n0.790774 0.658504 0.946931 O\n0.553069 0.209226 0.158504 O\n0.053069 0.290774 0.841496 O\n0.446931 0.709226 0.341496 O\n0.946931 0.790774 0.658504 O\n0.841496 0.446931 0.790774 O\n0.158504 0.946931 0.709226 O\n0.658504 0.553069 0.290774 O\n0.341496 0.053069 0.209226 O\n0.790774 0.841496 0.446931 O\n0.709226 0.158504 0.946931 O\n0.290774 0.658504 0.553069 O\n0.209226 0.341496 0.053069 O\n0.446931 0.790774 0.841496 O\n0.946931 0.709226 0.158504 O\n0.553069 0.290774 0.658504 O\n0.053069 0.209226 0.341496 O\n0.500180 0.662213 0.997438 O\n0.499820 0.162213 0.502562 O\n0.999820 0.337787 0.497438 O\n0.000180 0.837787 0.002562 O\n0.997438 0.500180 0.662213 O\n0.502562 0.499820 0.162213 O\n0.497438 0.999820 0.337787 O\n0.002562 0.000180 0.837787 O\n0.662213 0.997438 0.500180 O\n0.162213 0.502562 0.499820 O\n0.337787 0.497438 0.999820 O\n0.837787 0.002562 0.000180 O\n0.499820 0.337787 0.002562 O\n0.500180 0.837787 0.497438 O\n0.000180 0.662213 0.502562 O\n0.999820 0.162213 0.997438 O\n0.002562 0.499820 0.337787 O\n0.497438 0.500180 0.837787 O\n0.502562 0.000180 0.662213 O\n0.997438 0.999820 0.162213 O\n0.337787 0.002562 0.499820 O\n0.837787 0.497438 0.500180 O\n0.662213 0.502562 0.000180 O\n0.162213 0.997438 0.999820 O\n",
"nsites": 192,
"nelements": 5,
"elements": [
"Cs",
"Fe",
"H",
"S",
"O"
],
"chemical_system": "Cs-Fe-H-O-S",
"density": 2.054122689487505,
"density_atomic": 0.09944919264965602,
"volume": 1930.6340743899855,
"volume_molar": 6.055494870848335,
"formula_full": "Cs4 Fe4 H96 S8 O80",
"formula_reduced": "CsFeH24(SO10)2",
"formula_anonymous": "ABC2D20E24",
"energy": -1071.00496854,
"energy_per_atom": -5.5781508778125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1007.02096854,
"band_gap": 5.6396,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 19.9976874,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:38.810000Z",
"spacegroup": 205
},
{
"id": "mp-1199124",
"created_at": "2022-09-04T14:44:03.935977Z",
"structure_string": "Na4 Al8 H72 S16 N16 Cl4 O72\n1.0\n-0.000000 0.000000 11.409242\n-9.192133 9.192133 5.704621\n-9.192133 -9.192133 5.704621\nNa Al H S N Cl O\n4 8 72 16 16 4 72\ndirect\n0.125000 0.750000 0.250000 Na\n0.625000 0.750000 0.250000 Na\n0.375000 0.250000 0.750000 Na\n0.875000 0.250000 0.750000 Na\n0.427682 0.250000 0.144636 Al\n0.322318 0.855364 0.750000 Al\n0.177682 0.750000 0.644636 Al\n0.072318 0.355364 0.250000 Al\n0.572318 0.750000 0.855364 Al\n0.677682 0.144636 0.250000 Al\n0.822318 0.250000 0.355364 Al\n0.927682 0.644636 0.750000 Al\n0.894493 0.516857 0.413572 H\n0.324922 0.586428 0.483143 H\n0.911350 0.483143 0.913572 H\n0.808065 0.086428 0.516857 H\n0.105507 0.483143 0.586428 H\n0.675078 0.413572 0.516857 H\n0.088650 0.516857 0.086428 H\n0.191935 0.913572 0.483143 H\n0.394493 0.913572 0.016857 H\n0.824922 0.983143 0.086428 H\n0.411350 0.413572 0.983143 H\n0.308065 0.016857 0.586428 H\n0.605507 0.086428 0.983143 H\n0.175078 0.016857 0.913572 H\n0.588650 0.586428 0.016857 H\n0.691935 0.983143 0.413572 H\n0.906441 0.632953 0.394043 H\n0.433437 0.605957 0.367047 H\n0.039394 0.367047 0.894043 H\n0.800484 0.105957 0.632953 H\n0.093559 0.367047 0.605957 H\n0.566563 0.394043 0.632953 H\n0.960606 0.632953 0.105957 H\n0.199516 0.894043 0.367047 H\n0.406441 0.894043 0.132953 H\n0.933437 0.867047 0.105957 H\n0.539394 0.394043 0.867047 H\n0.300484 0.132953 0.605957 H\n0.593559 0.105957 0.867047 H\n0.066563 0.132953 0.894043 H\n0.460606 0.605957 0.132953 H\n0.699516 0.867047 0.394043 H\n0.750008 0.624310 0.463562 H\n0.337881 0.536438 0.375690 H\n0.874318 0.375690 0.963562 H\n0.713571 0.036438 0.624310 H\n0.249992 0.375690 0.536438 H\n0.662119 0.463562 0.624310 H\n0.125682 0.624310 0.036438 H\n0.286429 0.963562 0.375690 H\n0.250008 0.963562 0.124310 H\n0.837881 0.875690 0.036438 H\n0.374318 0.463562 0.875690 H\n0.213571 0.124310 0.536438 H\n0.749992 0.036438 0.875690 H\n0.162119 0.124310 0.963562 H\n0.625682 0.536438 0.124310 H\n0.786429 0.875690 0.463562 H\n0.871358 0.581017 0.513895 H\n0.466270 0.486105 0.418983 H\n0.952375 0.418983 0.013895 H\n0.885253 0.986105 0.581017 H\n0.128642 0.418983 0.486105 H\n0.533730 0.513895 0.581017 H\n0.047625 0.581017 0.986105 H\n0.114747 0.013895 0.418983 H\n0.371358 0.013895 0.081017 H\n0.966270 0.918983 0.986105 H\n0.452375 0.513895 0.918983 H\n0.385253 0.081017 0.486105 H\n0.628642 0.986105 0.918983 H\n0.033730 0.081017 0.013895 H\n0.547625 0.486105 0.081017 H\n0.614747 0.918983 0.513895 H\n0.250000 0.208622 0.291378 H\n0.250000 0.708622 0.791378 H\n0.958622 0.791378 0.791378 H\n0.041378 0.208622 0.208622 H\n0.750000 0.791378 0.708622 H\n0.750000 0.291378 0.208622 H\n0.458622 0.291378 0.291378 H\n0.541378 0.708622 0.708622 H\n0.262678 0.475460 0.223781 S\n0.461919 0.776219 0.524540 S\n0.238138 0.524540 0.723781 S\n0.986459 0.276219 0.475460 S\n0.737322 0.524540 0.776219 S\n0.538081 0.223781 0.475460 S\n0.761862 0.475460 0.276219 S\n0.013541 0.723781 0.524540 S\n0.762678 0.723781 0.975460 S\n0.961919 0.024540 0.276219 S\n0.738138 0.223781 0.024540 S\n0.486459 0.975460 0.776219 S\n0.237322 0.276219 0.024540 S\n0.038081 0.975460 0.723781 S\n0.261862 0.776219 0.975460 S\n0.513541 0.024540 0.223781 S\n0.855871 0.588509 0.446082 N\n0.390462 0.553918 0.411491 N\n0.944380 0.411491 0.946082 N\n0.801953 0.053918 0.588509 N\n0.144129 0.411491 0.553918 N\n0.609538 0.446082 0.588509 N\n0.055620 0.588509 0.053918 N\n0.198047 0.946082 0.411491 N\n0.355871 0.946082 0.088509 N\n0.890462 0.911491 0.053918 N\n0.444380 0.446082 0.911491 N\n0.301953 0.088509 0.553918 N\n0.644129 0.053918 0.911491 N\n0.109538 0.088509 0.946082 N\n0.555620 0.553918 0.088509 N\n0.698047 0.911491 0.446082 N\n0.875000 0.750000 0.250000 Cl\n0.375000 0.750000 0.250000 Cl\n0.125000 0.250000 0.750000 Cl\n0.625000 0.250000 0.750000 Cl\n0.372798 0.397910 0.138772 O\n0.409480 0.861228 0.602090 O\n0.270708 0.602090 0.638772 O\n0.011570 0.361228 0.397910 O\n0.627202 0.602090 0.861228 O\n0.590520 0.138772 0.397910 O\n0.729292 0.397910 0.361228 O\n0.988430 0.638772 0.602090 O\n0.872798 0.638772 0.897910 O\n0.909480 0.102090 0.361228 O\n0.770708 0.138772 0.102090 O\n0.511570 0.897910 0.861228 O\n0.127202 0.361228 0.102090 O\n0.090520 0.897910 0.638772 O\n0.229292 0.861228 0.897910 O\n0.488430 0.102090 0.138772 O\n0.294397 0.448374 0.317779 O\n0.560550 0.682221 0.551626 O\n0.242771 0.551626 0.817779 O\n0.112176 0.182221 0.448374 O\n0.705603 0.551626 0.682221 O\n0.439450 0.317779 0.448374 O\n0.757229 0.448374 0.182221 O\n0.887824 0.817779 0.551626 O\n0.794397 0.817779 0.948374 O\n0.060550 0.051626 0.182221 O\n0.742771 0.317779 0.051626 O\n0.612176 0.948374 0.682221 O\n0.205603 0.182221 0.051626 O\n0.939450 0.948374 0.817779 O\n0.257229 0.682221 0.948374 O\n0.387824 0.051626 0.317779 O\n0.125832 0.469714 0.243229 O\n0.338775 0.756771 0.530286 O\n0.095546 0.530286 0.743229 O\n0.869061 0.256771 0.469714 O\n0.874168 0.530286 0.756771 O\n0.661225 0.243229 0.469714 O\n0.904454 0.469714 0.256771 O\n0.130939 0.743229 0.530286 O\n0.625832 0.743229 0.969714 O\n0.838775 0.030286 0.256771 O\n0.595546 0.243229 0.030286 O\n0.369061 0.969714 0.756771 O\n0.374168 0.256771 0.030286 O\n0.161225 0.969714 0.743229 O\n0.404454 0.756771 0.969714 O\n0.630939 0.030286 0.243229 O\n0.259855 0.577279 0.183290 O\n0.520424 0.816710 0.422721 O\n0.337134 0.422721 0.683290 O\n0.943145 0.316710 0.577279 O\n0.740145 0.422721 0.816710 O\n0.479576 0.183290 0.577279 O\n0.662866 0.577279 0.316710 O\n0.056855 0.683290 0.422721 O\n0.759855 0.683290 0.077279 O\n0.020424 0.922721 0.316710 O\n0.837134 0.183290 0.922721 O\n0.443145 0.077279 0.816710 O\n0.240145 0.316710 0.922721 O\n0.979576 0.077279 0.683290 O\n0.162866 0.816710 0.077279 O\n0.556855 0.922721 0.183290 O\n0.250000 0.261863 0.238137 O\n0.250000 0.761863 0.738137 O\n0.011863 0.738137 0.738137 O\n0.988137 0.261863 0.261863 O\n0.750000 0.738137 0.761863 O\n0.750000 0.238137 0.261863 O\n0.511863 0.238137 0.238137 O\n0.488137 0.761863 0.761863 O\n",
"nsites": 192,
"nelements": 7,
"elements": [
"Na",
"Al",
"H",
"S",
"N",
"Cl",
"O"
],
"chemical_system": "Al-Cl-H-N-Na-O-S",
"density": 2.0767335962899813,
"density_atomic": 0.09958222876789767,
"volume": 1928.0548585381234,
"volume_molar": 6.047405078707535,
"formula_full": "Na4 Al8 H72 S16 N16 Cl4 O72",
"formula_reduced": "NaAl2H18S4N4ClO18",
"formula_anonymous": "ABC2D4E4F18G18",
"energy": -1135.0134415599998,
"energy_per_atom": -5.911528341458332,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1077.31744156,
"band_gap": 5.0684000000000005,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0012248,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:28.495000Z",
"spacegroup": 142
},
{
"id": "mp-1205478",
"created_at": "2022-09-04T14:43:13.914342Z",
"structure_string": "Sb16 Se80 F96\n1.0\n-0.027365 0.000000 -13.741546\n0.000000 -16.681615 0.000000\n-19.321396 0.000000 6.734984\nSb Se F\n16 80 96\ndirect\n0.504387 0.925842 0.130637 Sb\n0.995613 0.425842 0.869363 Sb\n0.495613 0.074158 0.869363 Sb\n0.004387 0.574158 0.130637 Sb\n0.457201 0.401221 0.857102 Sb\n0.042799 0.901221 0.142898 Sb\n0.542799 0.598779 0.142898 Sb\n0.957201 0.098779 0.857102 Sb\n0.402570 0.924722 0.633222 Sb\n0.097430 0.424722 0.366778 Sb\n0.597429 0.075278 0.366778 Sb\n0.902571 0.575278 0.633222 Sb\n0.336796 0.595938 0.638735 Sb\n0.163204 0.095938 0.361265 Sb\n0.663204 0.404062 0.361265 Sb\n0.836796 0.904062 0.638735 Sb\n0.462004 0.259334 0.484266 Se\n0.037996 0.759334 0.515734 Se\n0.537996 0.740666 0.515734 Se\n0.962004 0.240666 0.484266 Se\n0.436976 0.387920 0.535085 Se\n0.063024 0.887920 0.464915 Se\n0.563024 0.612080 0.464915 Se\n0.936976 0.112080 0.535085 Se\n0.602286 0.427634 0.596228 Se\n0.897714 0.927634 0.403772 Se\n0.397714 0.572366 0.403772 Se\n0.102286 0.072366 0.596228 Se\n0.614520 0.388084 0.711191 Se\n0.885480 0.888084 0.288809 Se\n0.385480 0.611916 0.288809 Se\n0.114520 0.111916 0.711191 Se\n0.735009 0.287190 0.735604 Se\n0.764991 0.787190 0.264396 Se\n0.264991 0.712810 0.264396 Se\n0.235009 0.212810 0.735604 Se\n0.634266 0.162398 0.709862 Se\n0.865734 0.662398 0.290138 Se\n0.365734 0.837602 0.290138 Se\n0.134266 0.337602 0.709862 Se\n0.454899 0.217302 0.660749 Se\n0.045101 0.717302 0.339251 Se\n0.545101 0.782698 0.339251 Se\n0.954899 0.282698 0.660749 Se\n0.401842 0.160824 0.554095 Se\n0.098158 0.660824 0.445905 Se\n0.598158 0.839176 0.445905 Se\n0.901842 0.339176 0.554095 Se\n0.648252 0.237014 0.543022 Se\n0.851748 0.737014 0.456978 Se\n0.351748 0.762986 0.456978 Se\n0.148252 0.262986 0.543022 Se\n0.649648 0.118576 0.599471 Se\n0.850352 0.618576 0.400529 Se\n0.350352 0.881424 0.400529 Se\n0.149648 0.381424 0.599471 Se\n0.277092 0.257924 0.979627 Se\n0.222908 0.757924 0.020373 Se\n0.722908 0.742076 0.020373 Se\n0.777092 0.242076 0.979627 Se\n0.355214 0.384883 0.033100 Se\n0.144786 0.884883 0.966900 Se\n0.644786 0.615117 0.966900 Se\n0.855214 0.115117 0.033100 Se\n0.253328 0.422513 0.097130 Se\n0.246672 0.922513 0.902870 Se\n0.746672 0.577487 0.902870 Se\n0.753328 0.077487 0.097130 Se\n0.352555 0.377394 0.210472 Se\n0.147445 0.877394 0.789528 Se\n0.647445 0.622606 0.789528 Se\n0.852555 0.122606 0.210472 Se\n0.249107 0.279906 0.232514 Se\n0.250893 0.779906 0.767486 Se\n0.750893 0.720094 0.767486 Se\n0.749107 0.220094 0.232514 Se\n0.316154 0.152736 0.202045 Se\n0.183846 0.652736 0.797955 Se\n0.683846 0.847264 0.797955 Se\n0.816154 0.347264 0.202045 Se\n0.190425 0.116408 0.090001 Se\n0.309575 0.616408 0.909999 Se\n0.809575 0.883592 0.909999 Se\n0.690425 0.383592 0.090001 Se\n0.145952 0.238121 0.036633 Se\n0.354048 0.738121 0.963367 Se\n0.854048 0.761879 0.963367 Se\n0.645952 0.261879 0.036633 Se\n0.401556 0.155628 0.047418 Se\n0.098444 0.655628 0.952582 Se\n0.598444 0.844372 0.952582 Se\n0.901556 0.344372 0.047418 Se\n0.451425 0.205961 0.156465 Se\n0.048575 0.705961 0.843535 Se\n0.548575 0.794039 0.843535 Se\n0.951425 0.294039 0.156465 Se\n0.402456 0.983003 0.157734 F\n0.097544 0.483003 0.842266 F\n0.597544 0.016997 0.842266 F\n0.902456 0.516997 0.157734 F\n0.418681 0.933230 0.034879 F\n0.081319 0.433230 0.965121 F\n0.581319 0.066770 0.965121 F\n0.918681 0.566770 0.034879 F\n0.437160 0.826458 0.137152 F\n0.062840 0.326458 0.862848 F\n0.562840 0.173542 0.862848 F\n0.937160 0.673542 0.137152 F\n0.566779 0.027318 0.122728 F\n0.933221 0.527318 0.877272 F\n0.433221 0.972682 0.877272 F\n0.066779 0.472682 0.122728 F\n0.592035 0.912572 0.224449 F\n0.907965 0.412572 0.775551 F\n0.407965 0.087428 0.775551 F\n0.092035 0.587428 0.224449 F\n0.607272 0.873304 0.100463 F\n0.892728 0.373304 0.899537 F\n0.392728 0.126696 0.899537 F\n0.107272 0.626696 0.100463 F\n0.584271 0.348691 0.863344 F\n0.915729 0.848691 0.136656 F\n0.415729 0.651309 0.136656 F\n0.084271 0.151309 0.863344 F\n0.520560 0.447892 0.947427 F\n0.979440 0.947892 0.052573 F\n0.479440 0.552108 0.052573 F\n0.020560 0.052108 0.947427 F\n0.392535 0.351256 0.768162 F\n0.107465 0.851256 0.231838 F\n0.607465 0.648744 0.231838 F\n0.892535 0.148744 0.768162 F\n0.329535 0.454360 0.848663 F\n0.170465 0.954360 0.151337 F\n0.670465 0.545640 0.151337 F\n0.829535 0.045640 0.848663 F\n0.501170 0.492073 0.816955 F\n0.998830 0.992073 0.183045 F\n0.498830 0.507927 0.183045 F\n0.001170 0.007927 0.816955 F\n0.413690 0.312351 0.901401 F\n0.086310 0.812351 0.098599 F\n0.586310 0.687649 0.098599 F\n0.913690 0.187649 0.901401 F\n0.490098 0.831609 0.652187 F\n0.009902 0.331609 0.347813 F\n0.509902 0.168391 0.347813 F\n0.990098 0.668391 0.652187 F\n0.518458 0.989821 0.682362 F\n0.981542 0.489821 0.317638 F\n0.481542 0.010179 0.317638 F\n0.018458 0.510179 0.682362 F\n0.317890 0.020202 0.615703 F\n0.182110 0.520202 0.384297 F\n0.682110 0.979798 0.384297 F\n0.817890 0.479798 0.615703 F\n0.284317 0.862704 0.581089 F\n0.215683 0.362704 0.418911 F\n0.715683 0.137296 0.418911 F\n0.784317 0.637296 0.581089 F\n0.370602 0.902856 0.716136 F\n0.129398 0.402856 0.283864 F\n0.629398 0.097144 0.283864 F\n0.870602 0.597144 0.716136 F\n0.433409 0.943005 0.549156 F\n0.066591 0.443005 0.450844 F\n0.566591 0.056995 0.450844 F\n0.933409 0.556995 0.549156 F\n0.388785 0.662012 0.719859 F\n0.111215 0.162012 0.280141 F\n0.611215 0.337988 0.280141 F\n0.888785 0.837988 0.719859 F\n0.282305 0.530373 0.557363 F\n0.217695 0.030373 0.442637 F\n0.717695 0.469627 0.442637 F\n0.782305 0.969627 0.557363 F\n0.417946 0.653521 0.592884 F\n0.082054 0.153521 0.407116 F\n0.582054 0.346479 0.407116 F\n0.917946 0.846479 0.592884 F\n0.226251 0.671324 0.600574 F\n0.273749 0.171324 0.399426 F\n0.773749 0.328676 0.399426 F\n0.726251 0.828676 0.600574 F\n0.254371 0.538307 0.682693 F\n0.245629 0.038307 0.317307 F\n0.745629 0.461693 0.317307 F\n0.754371 0.961693 0.682693 F\n0.448219 0.522003 0.674161 F\n0.051782 0.022003 0.325839 F\n0.551782 0.477997 0.325839 F\n0.948218 0.977997 0.674161 F\n",
"nsites": 192,
"nelements": 3,
"elements": [
"Sb",
"Se",
"F"
],
"chemical_system": "F-Sb-Se",
"density": 3.7798567691296645,
"density_atomic": 0.04331992271720436,
"volume": 4432.140870919602,
"volume_molar": 13.901550100430644,
"formula_full": "Sb16 Se80 F96",
"formula_reduced": "SbSe5F6",
"formula_anonymous": "AB5C6",
"energy": -834.67562436,
"energy_per_atom": -4.347268876875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -790.3236243599999,
"band_gap": 1.4677,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0182116,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:11.651000Z",
"spacegroup": 14
}
]
}