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=10182",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=nsites&page=10180",
"results": [
{
"id": "mp-1209694",
"created_at": "2022-09-04T14:41:13.768813Z",
"structure_string": "Sn4 As8 O36\n1.0\n5.164367 0.000000 0.000000\n0.000000 8.850892 0.000000\n0.000000 5.671207 15.511403\nSn As O\n4 8 36\ndirect\n0.760711 0.759273 0.478108 Sn\n0.239289 0.240727 0.521892 Sn\n0.260711 0.240727 0.021892 Sn\n0.739289 0.759273 0.978108 Sn\n0.734315 0.454116 0.394202 As\n0.265685 0.545884 0.605798 As\n0.234315 0.545884 0.105798 As\n0.765685 0.454116 0.894202 As\n0.765554 0.995608 0.117945 As\n0.234446 0.004392 0.882055 As\n0.265554 0.004392 0.382055 As\n0.734446 0.995608 0.617945 As\n0.416652 0.715461 0.057510 O\n0.583348 0.284539 0.942490 O\n0.916652 0.284539 0.442490 O\n0.083348 0.715461 0.557510 O\n0.795320 0.860236 0.220806 O\n0.204680 0.139764 0.779194 O\n0.295320 0.139764 0.279194 O\n0.704680 0.860236 0.720806 O\n0.921226 0.564910 0.068270 O\n0.078774 0.435090 0.931730 O\n0.421226 0.435090 0.431730 O\n0.578774 0.564910 0.568270 O\n0.879060 0.620300 0.406503 O\n0.120940 0.379700 0.593497 O\n0.379060 0.379700 0.093497 O\n0.620940 0.620300 0.906503 O\n0.712517 0.483060 0.283637 O\n0.287483 0.516940 0.716363 O\n0.212517 0.516940 0.216363 O\n0.787483 0.483060 0.783637 O\n0.649449 0.264341 0.254532 O\n0.350551 0.735659 0.745468 O\n0.149449 0.735659 0.245468 O\n0.850551 0.264341 0.754532 O\n0.434423 0.828295 0.401809 O\n0.565577 0.171705 0.598191 O\n0.934423 0.171705 0.098191 O\n0.065577 0.828295 0.901809 O\n0.897217 0.893798 0.053000 O\n0.102783 0.106202 0.947000 O\n0.397217 0.106202 0.447000 O\n0.602783 0.893798 0.553000 O\n0.939729 0.965344 0.399433 O\n0.060271 0.034656 0.600567 O\n0.439729 0.034656 0.100567 O\n0.560271 0.965344 0.899433 O\n",
"nsites": 48,
"nelements": 3,
"elements": [
"Sn",
"As",
"O"
],
"chemical_system": "As-O-Sn",
"density": 3.864809963904517,
"density_atomic": 0.06769958667963323,
"volume": 709.014668392951,
"volume_molar": 8.89538777909807,
"formula_full": "Sn4 As8 O36",
"formula_reduced": "SnAs2O9",
"formula_anonymous": "AB2C9",
"energy": -287.82475874000005,
"energy_per_atom": -5.996349140416668,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -263.09275874,
"band_gap": 0.0212999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.0002022,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:14.849000Z",
"spacegroup": 14
},
{
"id": "mp-756141",
"created_at": "2022-09-04T14:41:16.601231Z",
"structure_string": "Fe4 Te4 P8 O32\n1.0\n0.005299 6.715712 -0.012298\n-0.609546 -0.018910 9.779221\n10.009605 0.009077 -0.629514\nFe Te P O\n4 4 8 32\ndirect\n0.247722 0.980954 0.264768 Fe\n0.753142 0.519213 0.735204 Fe\n0.248358 0.480887 0.264806 Fe\n0.753154 0.019169 0.735136 Fe\n0.748540 0.218124 0.201558 Te\n0.748550 0.718139 0.201533 Te\n0.251820 0.281868 0.798402 Te\n0.251876 0.781900 0.798434 Te\n0.250425 0.186045 0.089624 P\n0.250612 0.686032 0.089560 P\n0.749211 0.313909 0.910402 P\n0.749283 0.813980 0.910437 P\n0.750142 0.449818 0.398199 P\n0.750159 0.949815 0.398156 P\n0.249705 0.050159 0.601783 P\n0.249772 0.550206 0.601830 P\n0.748237 0.367675 0.064781 O\n0.748169 0.867704 0.064820 O\n0.251734 0.132318 0.935259 O\n0.251826 0.632334 0.935158 O\n0.250205 0.343092 0.101295 O\n0.250195 0.843058 0.101284 O\n0.749292 0.156930 0.898851 O\n0.749541 0.656951 0.898761 O\n0.749004 0.101345 0.373596 O\n0.748972 0.601359 0.373605 O\n0.251091 0.398658 0.626394 O\n0.251144 0.898603 0.626341 O\n0.249996 0.063723 0.453899 O\n0.250085 0.563719 0.453880 O\n0.749883 0.436311 0.546095 O\n0.749909 0.936293 0.546092 O\n0.069367 0.124502 0.160053 O\n0.069843 0.624457 0.160071 O\n0.431717 0.126007 0.160831 O\n0.432241 0.626197 0.160576 O\n0.567659 0.373828 0.839374 O\n0.567715 0.873841 0.839372 O\n0.930058 0.375492 0.839919 O\n0.930118 0.875548 0.839934 O\n0.927464 0.364635 0.319514 O\n0.927561 0.864658 0.319519 O\n0.572676 0.363276 0.319966 O\n0.572741 0.863206 0.319952 O\n0.072323 0.135153 0.680468 O\n0.072378 0.635211 0.680476 O\n0.427155 0.136832 0.679979 O\n0.427230 0.636867 0.680055 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"Fe",
"Te",
"P",
"O"
],
"chemical_system": "Fe-O-P-Te",
"density": 3.7875940644172585,
"density_atomic": 0.07330532785982119,
"volume": 654.7955162520855,
"volume_molar": 8.215147433097764,
"formula_full": "Fe4 Te4 P8 O32",
"formula_reduced": "FeTe(PO4)2",
"formula_anonymous": "ABC2D8",
"energy": -353.91441639,
"energy_per_atom": -7.373217008125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -322.90641639,
"band_gap": 2.8234,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.6e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:17.044000Z",
"spacegroup": 11
},
{
"id": "mp-1209322",
"created_at": "2022-09-04T14:41:09.205171Z",
"structure_string": "Rb4 Sm4 Se8 O32\n1.0\n7.453823 0.000000 0.000000\n0.000000 9.318802 0.000000\n0.000000 0.234410 11.152054\nRb Sm Se O\n4 4 8 32\ndirect\n0.354763 0.436276 0.840504 Rb\n0.645237 0.563724 0.159496 Rb\n0.854763 0.563724 0.659496 Rb\n0.145237 0.436276 0.340504 Rb\n0.168117 0.947333 0.848181 Sm\n0.831883 0.052667 0.151819 Sm\n0.668117 0.052667 0.651819 Sm\n0.331883 0.947333 0.348181 Sm\n0.167272 0.178339 0.608635 Se\n0.832728 0.821661 0.391365 Se\n0.667272 0.821661 0.891365 Se\n0.332728 0.178339 0.108635 Se\n0.341558 0.735442 0.587994 Se\n0.658442 0.264558 0.412006 Se\n0.841558 0.264558 0.912006 Se\n0.158442 0.735442 0.087994 Se\n0.827641 0.884920 0.529943 O\n0.172359 0.115080 0.470057 O\n0.327641 0.115080 0.970057 O\n0.672359 0.884920 0.029943 O\n0.502925 0.908974 0.812766 O\n0.497075 0.091026 0.187234 O\n0.002925 0.091026 0.687234 O\n0.997075 0.908974 0.312766 O\n0.148362 0.353612 0.605431 O\n0.851638 0.646388 0.394569 O\n0.648362 0.646388 0.894569 O\n0.351638 0.353612 0.105431 O\n0.259493 0.717548 0.954187 O\n0.740507 0.282452 0.045813 O\n0.759493 0.282452 0.545813 O\n0.240507 0.717548 0.454187 O\n0.455126 0.889425 0.554430 O\n0.544874 0.110575 0.445570 O\n0.955126 0.110575 0.945570 O\n0.044874 0.889425 0.054430 O\n0.472373 0.601285 0.626992 O\n0.527627 0.398715 0.373008 O\n0.972373 0.398715 0.873008 O\n0.027627 0.601285 0.126992 O\n0.844713 0.871947 0.803453 O\n0.155287 0.128053 0.196547 O\n0.344713 0.128053 0.696547 O\n0.655287 0.871947 0.303453 O\n0.187860 0.766781 0.694635 O\n0.812140 0.233219 0.305365 O\n0.687860 0.233219 0.805365 O\n0.312140 0.766781 0.194635 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"Rb",
"Sm",
"Se",
"O"
],
"chemical_system": "O-Rb-Se-Sm",
"density": 4.473749843796626,
"density_atomic": 0.06196510840091399,
"volume": 774.6294848617097,
"volume_molar": 9.718599572257302,
"formula_full": "Rb4 Sm4 Se8 O32",
"formula_reduced": "RbSm(SeO4)2",
"formula_anonymous": "ABC2D8",
"energy": -305.56983423,
"energy_per_atom": -6.366038213125001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -283.58583423,
"band_gap": 3.4408,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0015182,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:19.855000Z",
"spacegroup": 14
},
{
"id": "mp-767777",
"created_at": "2022-09-04T14:41:11.269807Z",
"structure_string": "Li4 V2 Si12 O30\n1.0\n3.596096 6.288505 0.000000\n-3.596096 6.288505 0.000000\n0.000000 3.492543 14.520323\nLi V Si O\n4 2 12 30\ndirect\n0.509205 0.848466 0.050393 Li\n0.052537 0.381887 0.163303 Li\n0.848466 0.509205 0.550393 Li\n0.381887 0.052537 0.663303 Li\n0.793241 0.298701 0.097043 V\n0.298701 0.793241 0.597043 V\n0.544327 0.638117 0.254621 Si\n0.019324 0.083838 0.431697 Si\n0.638117 0.544327 0.754621 Si\n0.083838 0.019324 0.931697 Si\n0.351002 0.178659 0.448683 Si\n0.627588 0.009194 0.252543 Si\n0.178659 0.351002 0.948683 Si\n0.009194 0.627588 0.752543 Si\n0.077869 0.906145 0.244979 Si\n0.554298 0.437127 0.460371 Si\n0.906145 0.077869 0.744979 Si\n0.437127 0.554298 0.960371 Si\n0.550381 0.561164 0.041548 O\n0.057904 0.064775 0.150194 O\n0.069513 0.035863 0.325388 O\n0.749344 0.465430 0.195626 O\n0.578500 0.577440 0.362866 O\n0.561164 0.550381 0.541548 O\n0.996220 0.425615 0.036038 O\n0.064775 0.057904 0.650194 O\n0.535678 0.873839 0.216104 O\n0.035863 0.069513 0.825388 O\n0.465430 0.749344 0.695626 O\n0.091977 0.263782 0.440439 O\n0.577440 0.578500 0.862866 O\n0.425615 0.996220 0.536038 O\n0.487893 0.100553 0.349160 O\n0.873839 0.535678 0.716104 O\n0.607841 0.198389 0.169753 O\n0.882255 0.843105 0.269966 O\n0.263782 0.091977 0.940439 O\n0.348321 0.396733 0.466763 O\n0.100553 0.487893 0.849160 O\n0.307041 0.677565 0.240682 O\n0.198389 0.607841 0.669753 O\n0.843105 0.882255 0.769966 O\n0.762195 0.191717 0.463946 O\n0.155283 0.861078 0.494986 O\n0.396733 0.348321 0.966763 O\n0.677565 0.307041 0.740682 O\n0.191717 0.762195 0.963946 O\n0.861078 0.155283 0.994986 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"Li",
"V",
"Si",
"O"
],
"chemical_system": "Li-O-Si-V",
"density": 2.3936236660229544,
"density_atomic": 0.07308971643475887,
"volume": 656.7271340126982,
"volume_molar": 8.239381754033026,
"formula_full": "Li4 V2 Si12 O30",
"formula_reduced": "Li2V(Si2O5)3",
"formula_anonymous": "AB2C6D15",
"energy": -382.99868604,
"energy_per_atom": -7.9791392925,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -358.98868604,
"band_gap": 2.041,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9749562,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:15.437000Z",
"spacegroup": 9
},
{
"id": "mp-776477",
"created_at": "2022-09-04T14:41:28.727453Z",
"structure_string": "Li6 Mn3 V3 P6 O24 F6\n1.0\n5.238439 0.000000 0.000000\n1.746099 10.204286 0.000000\n1.128360 1.890451 10.292538\nLi Mn V P O F\n6 3 3 6 24 6\ndirect\n0.661435 0.749407 0.565315 Li\n0.338565 0.250593 0.434685 Li\n0.997995 0.578236 0.765819 Li\n0.331900 0.085928 0.898062 Li\n0.002005 0.421764 0.234181 Li\n0.668100 0.914072 0.101938 Li\n0.165012 0.833001 0.334758 Mn\n0.000000 0.500000 0.500000 Mn\n0.834988 0.166999 0.665242 Mn\n0.662613 0.832057 0.834577 V\n0.500000 0.500000 0.000000 V\n0.337387 0.167943 0.165423 V\n0.479308 0.460166 0.697441 P\n0.520692 0.539834 0.302559 P\n0.148774 0.795486 0.034713 P\n0.177736 0.870940 0.634333 P\n0.822264 0.129060 0.365667 P\n0.851226 0.204514 0.965287 P\n0.403353 0.806682 0.721619 O\n0.643462 0.510310 0.168097 O\n0.547797 0.309890 0.697911 O\n0.452203 0.690110 0.302089 O\n0.596647 0.193318 0.278381 O\n0.611084 0.131439 0.012958 O\n0.255281 0.527077 0.607590 O\n0.283429 0.464508 0.346070 O\n0.356538 0.489690 0.831903 O\n0.215791 0.645019 0.036234 O\n0.302465 0.839984 0.499607 O\n0.938269 0.797030 0.681472 O\n0.388916 0.868561 0.987042 O\n0.027272 0.827138 0.169398 O\n0.112055 0.021462 0.633456 O\n0.972728 0.172862 0.830602 O\n0.061731 0.202970 0.318528 O\n0.077132 0.142194 0.052575 O\n0.716571 0.535492 0.653930 O\n0.744719 0.472923 0.392410 O\n0.887945 0.978538 0.366544 O\n0.784209 0.354981 0.963766 O\n0.697535 0.160016 0.500393 O\n0.922868 0.857806 0.947425 O\n0.591763 0.026397 0.772576 F\n0.408237 0.973603 0.227424 F\n0.267644 0.365932 0.103762 F\n0.077230 0.302666 0.561801 F\n0.922770 0.697334 0.438199 F\n0.732356 0.634068 0.896238 F\n",
"nsites": 48,
"nelements": 6,
"elements": [
"Li",
"Mn",
"V",
"P",
"O",
"F"
],
"chemical_system": "F-Li-Mn-O-P-V",
"density": 3.148251316831835,
"density_atomic": 0.08724373400367605,
"volume": 550.182778719415,
"volume_molar": 6.902662785783853,
"formula_full": "Li6 Mn3 V3 P6 O24 F6",
"formula_reduced": "Li2MnVP2(O4F)2",
"formula_anonymous": "ABC2D2E2F8",
"energy": -360.10418487,
"energy_per_atom": -7.502170518124999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -330.74018487,
"band_gap": 0.4934,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 18.0001355,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:26.831000Z",
"spacegroup": 2
},
{
"id": "mp-542871",
"created_at": "2022-09-04T14:41:30.378680Z",
"structure_string": "Rb4 P8 W4 O32\n1.0\n12.210136 0.000000 0.000000\n0.000000 5.203953 0.000000\n0.000000 5.031452 11.913031\nRb P W O\n4 8 4 32\ndirect\n0.122685 0.298628 0.461258 Rb\n0.622685 0.701372 0.038742 Rb\n0.877315 0.701372 0.538742 Rb\n0.377315 0.298628 0.961258 Rb\n0.428849 0.383122 0.372994 P\n0.928849 0.616878 0.127006 P\n0.571151 0.616878 0.627006 P\n0.071151 0.383122 0.872994 P\n0.295130 0.602485 0.164855 P\n0.795130 0.397515 0.335145 P\n0.704870 0.397515 0.835145 P\n0.204870 0.602485 0.664855 P\n0.107886 0.088194 0.170744 W\n0.607886 0.911806 0.329256 W\n0.892114 0.911806 0.829256 W\n0.392114 0.088194 0.670744 W\n0.105969 0.981642 0.317411 O\n0.605969 0.018358 0.182589 O\n0.894031 0.018358 0.682589 O\n0.394031 0.981642 0.817411 O\n0.248595 0.883015 0.160991 O\n0.748595 0.116985 0.339009 O\n0.751405 0.116985 0.839009 O\n0.251405 0.883015 0.660991 O\n0.204363 0.434494 0.136958 O\n0.704363 0.565506 0.363042 O\n0.795637 0.565506 0.863042 O\n0.295637 0.434494 0.636958 O\n0.014484 0.758782 0.172329 O\n0.514484 0.241218 0.327671 O\n0.985516 0.241218 0.827671 O\n0.485516 0.758782 0.672329 O\n0.966451 0.323982 0.140521 O\n0.466451 0.676018 0.359479 O\n0.033549 0.676018 0.859479 O\n0.533549 0.323982 0.640521 O\n0.110442 0.209619 0.991242 O\n0.610442 0.790381 0.508758 O\n0.889558 0.790381 0.008758 O\n0.389558 0.209619 0.491242 O\n0.319006 0.422331 0.298832 O\n0.819006 0.577669 0.201168 O\n0.680994 0.577669 0.701168 O\n0.180994 0.422331 0.798832 O\n0.396963 0.641746 0.096649 O\n0.896963 0.358254 0.403351 O\n0.603037 0.358254 0.903351 O\n0.103037 0.641746 0.596649 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"Rb",
"P",
"W",
"O"
],
"chemical_system": "O-P-Rb-W",
"density": 4.029791816521963,
"density_atomic": 0.06341107250031884,
"volume": 756.9655914550041,
"volume_molar": 9.496986129622266,
"formula_full": "Rb4 P8 W4 O32",
"formula_reduced": "RbP2WO8",
"formula_anonymous": "ABC2D8",
"energy": -380.11761046,
"energy_per_atom": -7.919116884583333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -340.38161046,
"band_gap": 3.1569000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9988456,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:20.179000Z",
"spacegroup": 14
},
{
"id": "mp-772874",
"created_at": "2022-09-04T14:41:30.222191Z",
"structure_string": "Ca6 Bi12 O30\n1.0\n5.798394 6.494663 0.000000\n-5.798394 6.494663 0.000000\n0.000000 0.011317 11.349713\nCa Bi O\n6 12 30\ndirect\n0.027445 0.303881 0.428685 Ca\n0.303881 0.027445 0.928685 Ca\n0.323556 0.676444 0.750000 Ca\n0.676444 0.323556 0.250000 Ca\n0.696119 0.972555 0.071315 Ca\n0.972555 0.696119 0.571315 Ca\n0.025343 0.298546 0.068147 Bi\n0.013917 0.650581 0.252028 Bi\n0.298546 0.025343 0.568147 Bi\n0.355414 0.638771 0.442924 Bi\n0.361229 0.644586 0.057076 Bi\n0.349419 0.986083 0.247972 Bi\n0.650581 0.013917 0.752028 Bi\n0.638771 0.355414 0.942924 Bi\n0.644586 0.361229 0.557076 Bi\n0.701454 0.974657 0.431853 Bi\n0.986083 0.349419 0.747972 Bi\n0.974657 0.701454 0.931853 Bi\n0.135183 0.541107 0.087886 O\n0.134850 0.539815 0.408905 O\n0.102927 0.216565 0.884169 O\n0.078351 0.567757 0.752061 O\n0.216565 0.102927 0.384169 O\n0.209247 0.793819 0.573729 O\n0.115818 0.217618 0.618717 O\n0.245936 0.754064 0.250000 O\n0.206181 0.790753 0.926271 O\n0.217618 0.115818 0.118717 O\n0.432243 0.921649 0.747939 O\n0.451057 0.533733 0.606358 O\n0.458893 0.864817 0.412114 O\n0.539815 0.134850 0.908905 O\n0.466267 0.548943 0.893642 O\n0.533733 0.451057 0.106358 O\n0.460185 0.865150 0.091095 O\n0.541107 0.135183 0.587886 O\n0.548943 0.466267 0.393642 O\n0.567757 0.078351 0.252061 O\n0.782382 0.884182 0.881283 O\n0.793819 0.209247 0.073729 O\n0.754064 0.245936 0.750000 O\n0.884182 0.782382 0.381283 O\n0.790753 0.206181 0.426271 O\n0.783435 0.897073 0.615831 O\n0.921649 0.432243 0.247939 O\n0.897073 0.783435 0.115831 O\n0.865150 0.460185 0.591095 O\n0.864817 0.458893 0.912114 O\n",
"nsites": 48,
"nelements": 3,
"elements": [
"Ca",
"Bi",
"O"
],
"chemical_system": "Bi-Ca-O",
"density": 6.270935056241549,
"density_atomic": 0.05615158488495481,
"volume": 854.8289438017459,
"volume_molar": 10.72479213603384,
"formula_full": "Ca6 Bi12 O30",
"formula_reduced": "CaBi2O5",
"formula_anonymous": "AB2C5",
"energy": -300.36725194,
"energy_per_atom": -6.257651082083334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -279.75725194,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0012042,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:21.743000Z",
"spacegroup": 15
},
{
"id": "mp-1024048",
"created_at": "2022-09-04T14:41:30.427857Z",
"structure_string": "Na16 Zn12 Se20\n1.0\n4.134331 0.000000 0.000000\n0.000000 13.781835 0.000000\n0.000000 0.000000 19.685804\nNa Zn Se\n16 12 20\ndirect\n0.250000 0.998944 0.767193 Na\n0.250000 0.498944 0.732807 Na\n0.750000 0.001056 0.232807 Na\n0.750000 0.501056 0.267193 Na\n0.250000 0.007189 0.417223 Na\n0.250000 0.507189 0.082777 Na\n0.750000 0.992811 0.582777 Na\n0.750000 0.492811 0.917223 Na\n0.250000 0.111070 0.950283 Na\n0.250000 0.611070 0.549717 Na\n0.750000 0.888930 0.049717 Na\n0.750000 0.388930 0.450283 Na\n0.250000 0.273391 0.832846 Na\n0.250000 0.773391 0.667154 Na\n0.750000 0.726609 0.167154 Na\n0.750000 0.226609 0.332846 Na\n0.250000 0.208671 0.539682 Zn\n0.250000 0.708671 0.960318 Zn\n0.750000 0.791329 0.460318 Zn\n0.750000 0.291329 0.039682 Zn\n0.250000 0.319028 0.217307 Zn\n0.250000 0.819028 0.282693 Zn\n0.750000 0.680972 0.782693 Zn\n0.750000 0.180972 0.717307 Zn\n0.250000 0.575138 0.368807 Zn\n0.250000 0.075138 0.131193 Zn\n0.750000 0.424862 0.631193 Zn\n0.750000 0.924862 0.868807 Zn\n0.250000 0.124422 0.653113 Se\n0.250000 0.624422 0.846887 Se\n0.750000 0.875578 0.346887 Se\n0.750000 0.375578 0.153113 Se\n0.250000 0.146560 0.246612 Se\n0.250000 0.646560 0.253388 Se\n0.750000 0.853440 0.753388 Se\n0.750000 0.353440 0.746612 Se\n0.250000 0.344248 0.975568 Se\n0.250000 0.844248 0.524432 Se\n0.750000 0.655752 0.024432 Se\n0.750000 0.155752 0.475568 Se\n0.250000 0.390682 0.340291 Se\n0.250000 0.890682 0.159709 Se\n0.750000 0.609318 0.659709 Se\n0.750000 0.109318 0.840291 Se\n0.250000 0.388673 0.562268 Se\n0.250000 0.888673 0.937732 Se\n0.750000 0.611327 0.437732 Se\n0.750000 0.111327 0.062268 Se\n",
"nsites": 48,
"nelements": 3,
"elements": [
"Na",
"Zn",
"Se"
],
"chemical_system": "Na-Se-Zn",
"density": 4.0444129524989485,
"density_atomic": 0.04279330120924872,
"volume": 1121.6708840781364,
"volume_molar": 14.07262489648371,
"formula_full": "Na16 Zn12 Se20",
"formula_reduced": "Na4Zn3Se5",
"formula_anonymous": "A3B4C5",
"energy": -158.81118032,
"energy_per_atom": -3.308566256666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -149.37118032,
"band_gap": 1.2538,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.000147,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:23.971000Z",
"spacegroup": 62
},
{
"id": "mp-1204233",
"created_at": "2022-09-04T14:41:30.021668Z",
"structure_string": "Mn4 Zn4 Br16 O24\n1.0\n0.000000 0.000000 5.450666\n14.109043 0.000000 0.000000\n0.000000 13.963864 0.000000\nMn Zn Br O\n4 4 16 24\ndirect\n0.500000 0.000000 0.000000 Mn\n0.500000 0.500000 0.500000 Mn\n0.500000 0.500000 0.000000 Mn\n0.500000 0.000000 0.500000 Mn\n0.000000 0.700040 0.194756 Zn\n0.000000 0.299960 0.805244 Zn\n0.000000 0.200040 0.305244 Zn\n0.000000 0.799960 0.694756 Zn\n0.000000 0.928870 0.116151 Br\n0.000000 0.071130 0.883849 Br\n0.000000 0.428870 0.383849 Br\n0.000000 0.571130 0.616151 Br\n0.000000 0.643956 0.043184 Br\n0.000000 0.356044 0.956816 Br\n0.000000 0.143956 0.456816 Br\n0.000000 0.856044 0.543184 Br\n0.257340 0.758095 0.318137 Br\n0.257340 0.241905 0.681863 Br\n0.742660 0.258095 0.181863 Br\n0.742660 0.741905 0.818137 Br\n0.742660 0.241905 0.681863 Br\n0.742660 0.758095 0.318137 Br\n0.257340 0.741905 0.818137 Br\n0.257340 0.258095 0.181863 Br\n0.500000 0.945481 0.891596 O\n0.500000 0.054519 0.108404 O\n0.500000 0.445481 0.608404 O\n0.500000 0.554519 0.391596 O\n0.249740 0.905026 0.041026 O\n0.249740 0.094974 0.958974 O\n0.750260 0.405026 0.458974 O\n0.750260 0.594974 0.541026 O\n0.750260 0.094974 0.958974 O\n0.750260 0.905026 0.041026 O\n0.249740 0.594974 0.541026 O\n0.249740 0.405026 0.458974 O\n0.500000 0.373858 0.953029 O\n0.500000 0.626142 0.046971 O\n0.500000 0.873858 0.546971 O\n0.500000 0.126142 0.453029 O\n0.308384 0.513809 0.888344 O\n0.308384 0.486191 0.111656 O\n0.691616 0.013809 0.611656 O\n0.691616 0.986191 0.388344 O\n0.691616 0.486191 0.111656 O\n0.691616 0.513809 0.888344 O\n0.308384 0.986191 0.388344 O\n0.308384 0.013809 0.611656 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"Mn",
"Zn",
"Br",
"O"
],
"chemical_system": "Br-Mn-O-Zn",
"density": 3.315036232182277,
"density_atomic": 0.04469804200562386,
"volume": 1073.8725422013047,
"volume_molar": 13.472940848823537,
"formula_full": "Mn4 Zn4 Br16 O24",
"formula_reduced": "MnZn(Br2O3)2",
"formula_anonymous": "ABC4D6",
"energy": -198.53788619,
"energy_per_atom": -4.136205962291666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -175.37788619,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 19.8460466,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:22.802000Z",
"spacegroup": 55
},
{
"id": "mp-771188",
"created_at": "2022-09-04T14:41:27.574344Z",
"structure_string": "Mn13 Fe3 O32\n1.0\n5.843430 5.895211 0.000000\n-5.843430 5.895211 0.000000\n0.000000 5.797197 8.302257\nMn Fe O\n13 3 32\ndirect\n0.500000 0.000000 0.000000 Mn\n0.000000 0.500000 0.000000 Mn\n0.375307 0.124759 0.750115 Mn\n0.875287 0.625383 0.749724 Mn\n0.625383 0.875287 0.749724 Mn\n0.124759 0.375307 0.750115 Mn\n0.000000 0.000000 0.500000 Mn\n0.750421 0.750421 0.500169 Mn\n0.249579 0.249579 0.499831 Mn\n0.374617 0.124713 0.250276 Mn\n0.875241 0.624693 0.249885 Mn\n0.124713 0.374617 0.250276 Mn\n0.624693 0.875241 0.249885 Mn\n0.249937 0.750063 0.000000 Fe\n0.750063 0.249937 0.000000 Fe\n0.500000 0.500000 0.500000 Fe\n0.498068 0.774990 0.983568 O\n0.774990 0.498068 0.983568 O\n0.999492 0.275371 0.982521 O\n0.275371 0.999492 0.982521 O\n0.101924 0.602134 0.765332 O\n0.602134 0.101924 0.765332 O\n0.888488 0.387493 0.758195 O\n0.387493 0.888488 0.758195 O\n0.148573 0.148573 0.734165 O\n0.364818 0.364818 0.738336 O\n0.647760 0.647760 0.734761 O\n0.866908 0.866908 0.734588 O\n0.976019 0.757333 0.515668 O\n0.253653 0.475967 0.516036 O\n0.475967 0.253653 0.516036 O\n0.757333 0.976019 0.515668 O\n0.746347 0.524033 0.483964 O\n0.524033 0.746347 0.483964 O\n0.023981 0.242667 0.484332 O\n0.242667 0.023981 0.484332 O\n0.635182 0.635182 0.261664 O\n0.133092 0.133092 0.265412 O\n0.851427 0.851427 0.265835 O\n0.352240 0.352240 0.265239 O\n0.397866 0.898076 0.234668 O\n0.612507 0.111512 0.241805 O\n0.111512 0.612507 0.241805 O\n0.898076 0.397866 0.234668 O\n0.501932 0.225010 0.016432 O\n0.225010 0.501932 0.016432 O\n0.724629 0.000508 0.017479 O\n0.000508 0.724629 0.017479 O\n",
"nsites": 48,
"nelements": 3,
"elements": [
"Mn",
"Fe",
"O"
],
"chemical_system": "Fe-Mn-O",
"density": 4.046022235298056,
"density_atomic": 0.08391659796083104,
"volume": 571.9964961211191,
"volume_molar": 7.176340445558694,
"formula_full": "Mn13 Fe3 O32",
"formula_reduced": "Mn13Fe3O32",
"formula_anonymous": "A3B13C32",
"energy": -382.23546064,
"energy_per_atom": -7.963238763333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -331.79946064,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 51.0010442,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:19.160000Z",
"spacegroup": 12
},
{
"id": "mp-30140",
"created_at": "2022-09-04T14:41:28.401957Z",
"structure_string": "Be16 I32\n1.0\n-6.497141 6.497141 10.693167\n6.497141 -6.497141 10.693167\n6.497141 6.497141 -10.693167\nBe I\n16 32\ndirect\n0.437211 0.732958 0.543576 Be\n0.482958 0.439382 0.795746 Be\n0.643635 0.687211 0.204254 Be\n0.812789 0.856365 0.795746 Be\n0.060618 0.017042 0.204254 Be\n0.606365 0.310618 0.543576 Be\n0.767042 0.062789 0.456424 Be\n0.189382 0.893635 0.456424 Be\n0.312789 0.517042 0.956424 Be\n0.267042 0.810618 0.704254 Be\n0.106365 0.562789 0.295746 Be\n0.937211 0.393635 0.704254 Be\n0.689382 0.232958 0.295746 Be\n0.143635 0.939382 0.956424 Be\n0.982958 0.187211 0.043576 Be\n0.560618 0.356365 0.043576 Be\n0.463423 0.791712 0.757105 I\n0.541712 0.284607 0.828289 I\n0.456318 0.713423 0.171711 I\n0.786577 0.043682 0.828289 I\n0.215393 0.958288 0.171711 I\n0.793682 0.465393 0.757105 I\n0.708288 0.036577 0.242895 I\n0.034607 0.706318 0.242895 I\n0.286577 0.458288 0.742895 I\n0.208288 0.965393 0.671711 I\n0.293682 0.536577 0.328289 I\n0.963423 0.206318 0.671711 I\n0.534607 0.291712 0.328289 I\n0.956318 0.784607 0.742895 I\n0.041712 0.213423 0.257105 I\n0.715393 0.543682 0.257105 I\n0.382730 0.882730 0.500000 I\n0.632730 0.632730 0.000000 I\n0.867270 0.867270 0.000000 I\n0.617270 0.117270 0.500000 I\n0.367270 0.367270 0.000000 I\n0.117270 0.617270 0.500000 I\n0.882730 0.382730 0.500000 I\n0.132730 0.132730 0.000000 I\n0.625000 0.697788 0.572788 I\n0.447788 0.375000 0.572788 I\n0.802212 0.875000 0.427212 I\n0.125000 0.052212 0.427212 I\n0.125000 0.552212 0.927212 I\n0.302212 0.875000 0.927212 I\n0.947788 0.375000 0.072788 I\n0.625000 0.197788 0.072788 I\n",
"nsites": 48,
"nelements": 2,
"elements": [
"Be",
"I"
],
"chemical_system": "Be-I",
"density": 3.86739401334978,
"density_atomic": 0.02658461118374902,
"volume": 1805.5558408671425,
"volume_molar": 22.65273213279603,
"formula_full": "Be16 I32",
"formula_reduced": "BeI2",
"formula_anonymous": "AB2",
"energy": -148.23622457,
"energy_per_atom": -3.0882546785416665,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -136.10822457,
"band_gap": 3.5667000000000004,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 4.32e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:29.441000Z",
"spacegroup": 142
},
{
"id": "mp-1199966",
"created_at": "2022-09-04T14:41:30.056020Z",
"structure_string": "Ho12 Ni12 Sn24\n1.0\n4.433080 0.000000 0.000000\n0.000000 14.623013 0.000000\n0.000000 0.000000 16.135166\nHo Ni Sn\n12 12 24\ndirect\n0.250000 0.973251 0.348397 Ho\n0.250000 0.526749 0.848397 Ho\n0.750000 0.026749 0.651603 Ho\n0.750000 0.473251 0.151603 Ho\n0.250000 0.274268 0.873973 Ho\n0.250000 0.225732 0.373973 Ho\n0.750000 0.725732 0.126027 Ho\n0.750000 0.774268 0.626027 Ho\n0.250000 0.398132 0.645854 Ho\n0.250000 0.101868 0.145854 Ho\n0.750000 0.601868 0.354146 Ho\n0.750000 0.898132 0.854146 Ho\n0.250000 0.607210 0.052952 Ni\n0.250000 0.892790 0.552952 Ni\n0.750000 0.392790 0.947048 Ni\n0.750000 0.107210 0.447048 Ni\n0.250000 0.745084 0.307149 Ni\n0.250000 0.754916 0.807149 Ni\n0.750000 0.254916 0.692851 Ni\n0.750000 0.245084 0.192851 Ni\n0.250000 0.046058 0.799709 Ni\n0.250000 0.453942 0.299709 Ni\n0.750000 0.953942 0.200291 Ni\n0.750000 0.546058 0.700291 Ni\n0.250000 0.177507 0.683192 Sn\n0.250000 0.322493 0.183192 Sn\n0.750000 0.822493 0.316808 Sn\n0.750000 0.677507 0.816808 Sn\n0.250000 0.052729 0.957194 Sn\n0.250000 0.447271 0.457194 Sn\n0.750000 0.947271 0.042806 Sn\n0.750000 0.552729 0.542806 Sn\n0.250000 0.077626 0.520299 Sn\n0.250000 0.422374 0.020299 Sn\n0.750000 0.922374 0.479701 Sn\n0.750000 0.577626 0.979701 Sn\n0.250000 0.604719 0.214912 Sn\n0.250000 0.895281 0.714912 Sn\n0.750000 0.395281 0.785088 Sn\n0.750000 0.104719 0.285088 Sn\n0.250000 0.734439 0.469179 Sn\n0.250000 0.765561 0.969179 Sn\n0.750000 0.265561 0.530821 Sn\n0.750000 0.234439 0.030821 Sn\n0.250000 0.868131 0.175151 Sn\n0.250000 0.631869 0.675151 Sn\n0.750000 0.131869 0.824849 Sn\n0.750000 0.368131 0.324849 Sn\n",
"nsites": 48,
"nelements": 3,
"elements": [
"Ho",
"Ni",
"Sn"
],
"chemical_system": "Ho-Ni-Sn",
"density": 8.7832770454582,
"density_atomic": 0.045890772111681986,
"volume": 1045.9619176418496,
"volume_molar": 13.122770620080722,
"formula_full": "Ho12 Ni12 Sn24",
"formula_reduced": "HoNiSn2",
"formula_anonymous": "ABC2",
"energy": -247.73268435,
"energy_per_atom": -5.161097590625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -247.73268435,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0204108,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:20.910000Z",
"spacegroup": 62
}
]
}