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=density&page=1763",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=density&page=1761",
"results": [
{
"id": "mp-559335",
"created_at": "2022-09-04T14:45:53.372194Z",
"structure_string": "Zn2 Ag4 C8 S8 N8\n1.0\n3.967601 9.915277 0.000000\n-3.967601 9.915277 0.000000\n0.000000 0.903817 8.248726\nZn Ag C S N\n2 4 8 8 8\ndirect\n0.332856 0.667144 0.250000 Zn\n0.667144 0.332856 0.750000 Zn\n0.704363 0.892051 0.264325 Ag\n0.295637 0.107949 0.735675 Ag\n0.107949 0.295637 0.235675 Ag\n0.892051 0.704363 0.764325 Ag\n0.403880 0.340627 0.167753 C\n0.849904 0.984867 0.958405 C\n0.150096 0.015133 0.041595 C\n0.015133 0.150096 0.541595 C\n0.340627 0.403880 0.667753 C\n0.659373 0.596120 0.332247 C\n0.984867 0.849904 0.458405 C\n0.596120 0.659373 0.832247 C\n0.410249 0.187724 0.131635 S\n0.052507 0.218025 0.976781 S\n0.187724 0.410249 0.631635 S\n0.812276 0.589751 0.368365 S\n0.589751 0.812276 0.868365 S\n0.781975 0.947493 0.523219 S\n0.218025 0.052507 0.476781 S\n0.947493 0.781975 0.023219 S\n0.220198 0.868788 0.087193 N\n0.398328 0.452227 0.187477 N\n0.131212 0.779802 0.412807 N\n0.868788 0.220198 0.587193 N\n0.452227 0.398328 0.687477 N\n0.779802 0.131212 0.912807 N\n0.601672 0.547773 0.812523 N\n0.547773 0.601672 0.312523 N\n",
"nsites": 30,
"nelements": 5,
"elements": [
"Zn",
"Ag",
"C",
"S",
"N"
],
"chemical_system": "Ag-C-N-S-Zn",
"density": 2.6275360346488292,
"density_atomic": 0.04622442725963984,
"volume": 649.0075005470981,
"volume_molar": 13.028048408634671,
"formula_full": "Zn2 Ag4 C8 S8 N8",
"formula_reduced": "ZnAg2C4(SN)4",
"formula_anonymous": "AB2C4D4E4",
"energy": -191.07217287,
"energy_per_atom": -6.369072429,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -184.16017287,
"band_gap": 3.0031,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0025439,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:09.388000Z",
"spacegroup": 15
},
{
"id": "mp-1185648",
"created_at": "2022-09-04T14:45:20.066982Z",
"structure_string": "Mg16 Al12 Au1\n1.0\n8.909411 0.000000 0.000000\n-2.888799 8.544862 0.000000\n-2.913816 -4.092593 7.550978\nMg Al Au\n16 12 1\ndirect\n0.995880 0.995859 0.994759 Mg\n0.693018 0.692559 0.295646 Mg\n0.632219 0.631736 0.669556 Mg\n0.005429 0.005887 0.346180 Mg\n0.330189 0.589009 0.991569 Mg\n0.406310 0.715215 0.401995 Mg\n0.996612 0.315913 0.602002 Mg\n0.999491 0.351768 0.994781 Mg\n0.296291 0.676464 0.687717 Mg\n0.603546 0.006308 0.322679 Mg\n0.005569 0.602850 0.321076 Mg\n0.676627 0.297078 0.687561 Mg\n0.351442 0.998776 0.993302 Mg\n0.316154 0.997059 0.601087 Mg\n0.715577 0.406671 0.402552 Mg\n0.590393 0.331191 0.992279 Mg\n0.182876 0.182230 0.817272 Al\n0.365352 0.367166 0.173647 Al\n0.647672 0.831249 0.016245 Al\n0.813646 0.998933 0.635999 Al\n0.182045 0.370495 0.362951 Al\n0.635451 0.006459 0.821525 Al\n0.819375 0.193215 0.184976 Al\n0.195745 0.822955 0.186845 Al\n0.007047 0.635291 0.822018 Al\n0.369621 0.181218 0.363788 Al\n0.000470 0.814719 0.637780 Al\n0.829872 0.645997 0.015271 Al\n0.336077 0.335723 0.656942 Au\n",
"nsites": 29,
"nelements": 3,
"elements": [
"Mg",
"Al",
"Au"
],
"chemical_system": "Al-Au-Mg",
"density": 2.6275697219778382,
"density_atomic": 0.050447627414145185,
"volume": 574.8535954313005,
"volume_molar": 11.937411269239258,
"formula_full": "Mg16 Al12 Au1",
"formula_reduced": "Mg16Al12Au",
"formula_anonymous": "AB12C16",
"energy": -75.60931067,
"energy_per_atom": -2.6072176093103447,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -75.60931067,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.001152,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:02.364000Z",
"spacegroup": 1
},
{
"id": "mp-777403",
"created_at": "2022-09-04T14:45:13.475491Z",
"structure_string": "Na32 Co8 O32\n1.0\n6.048442 0.000000 0.000000\n0.000000 10.072747 0.000000\n0.000000 0.336367 17.832274\nNa Co O\n32 8 32\ndirect\n0.088175 0.853961 0.856600 Na\n0.911825 0.853961 0.356600 Na\n0.612150 0.800197 0.142826 Na\n0.387850 0.800197 0.642826 Na\n0.687418 0.744393 0.789711 Na\n0.312582 0.744393 0.289711 Na\n0.161358 0.671605 0.502379 Na\n0.838642 0.671605 0.002379 Na\n0.902961 0.612652 0.235843 Na\n0.097039 0.612652 0.735843 Na\n0.376657 0.636754 0.918909 Na\n0.623343 0.636754 0.418909 Na\n0.180566 0.452172 0.057560 Na\n0.819434 0.452172 0.557560 Na\n0.378199 0.408384 0.254383 Na\n0.621801 0.408384 0.754383 Na\n0.657420 0.349332 0.003197 Na\n0.342580 0.349332 0.503197 Na\n0.144655 0.313474 0.676991 Na\n0.855345 0.313474 0.176991 Na\n0.690348 0.306158 0.372456 Na\n0.309652 0.306158 0.872456 Na\n0.163853 0.197869 0.366136 Na\n0.836147 0.197869 0.866136 Na\n0.663923 0.153225 0.674560 Na\n0.336077 0.153225 0.174560 Na\n0.835639 0.098285 0.507065 Na\n0.164361 0.098285 0.007065 Na\n0.192732 0.050806 0.746026 Na\n0.807268 0.050806 0.246026 Na\n0.336609 0.023541 0.546650 Na\n0.663391 0.023541 0.046650 Na\n0.067380 0.930729 0.133215 Co\n0.932620 0.930729 0.633215 Co\n0.579425 0.524969 0.124350 Co\n0.420575 0.524969 0.624350 Co\n0.090828 0.471107 0.376081 Co\n0.909172 0.471107 0.876081 Co\n0.559169 0.046389 0.374330 Co\n0.440831 0.046389 0.874330 Co\n0.356708 0.956369 0.115368 O\n0.643292 0.956369 0.615368 O\n0.983725 0.848526 0.220809 O\n0.016275 0.848526 0.720809 O\n0.081223 0.863551 0.556655 O\n0.918777 0.863551 0.056655 O\n0.485178 0.870943 0.870507 O\n0.514822 0.870943 0.370507 O\n0.003599 0.642562 0.376013 O\n0.996401 0.642562 0.876013 O\n0.476572 0.600300 0.040284 O\n0.523428 0.600300 0.540284 O\n0.484710 0.611497 0.709692 O\n0.515290 0.611497 0.209692 O\n0.874722 0.517663 0.115093 O\n0.125278 0.517663 0.615093 O\n0.611585 0.459616 0.881268 O\n0.388415 0.459616 0.381268 O\n0.001197 0.389822 0.290484 O\n0.998803 0.389822 0.790484 O\n0.021322 0.371020 0.952400 O\n0.978678 0.371020 0.452400 O\n0.523910 0.353500 0.630145 O\n0.476090 0.353500 0.130145 O\n0.036622 0.108172 0.633944 O\n0.963378 0.108172 0.133944 O\n0.460822 0.144469 0.452118 O\n0.539178 0.144469 0.952118 O\n0.521565 0.147369 0.792018 O\n0.478435 0.147369 0.292018 O\n0.858852 0.070214 0.376406 O\n0.141148 0.070214 0.876406 O\n",
"nsites": 72,
"nelements": 3,
"elements": [
"Na",
"Co",
"O"
],
"chemical_system": "Co-Na-O",
"density": 2.6275855025097505,
"density_atomic": 0.06627264767747139,
"volume": 1086.4210579061496,
"volume_molar": 9.086917410192976,
"formula_full": "Na32 Co8 O32",
"formula_reduced": "Na4CoO4",
"formula_anonymous": "AB4C4",
"energy": -358.11057834,
"energy_per_atom": -4.9737580325,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -323.02257834,
"band_gap": 1.2982,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0167033,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:54.421000Z",
"spacegroup": 7
},
{
"id": "mp-764595",
"created_at": "2022-09-04T14:41:47.921464Z",
"structure_string": "Na8 V8 O20\n1.0\n5.440230 0.000000 0.000000\n0.000000 8.711494 0.000000\n0.000000 2.674565 12.153640\nNa V O\n8 8 20\ndirect\n0.697254 0.147281 0.031096 Na\n0.268034 0.384846 0.057353 Na\n0.768034 0.615154 0.442647 Na\n0.802746 0.147281 0.531096 Na\n0.197254 0.852719 0.468904 Na\n0.231966 0.384846 0.557353 Na\n0.731966 0.615154 0.942647 Na\n0.302746 0.852719 0.968904 Na\n0.801002 0.397642 0.226148 V\n0.666592 0.022202 0.326389 V\n0.166592 0.977798 0.173611 V\n0.301002 0.602358 0.273852 V\n0.698998 0.397642 0.726148 V\n0.833408 0.022202 0.826389 V\n0.333408 0.977798 0.673611 V\n0.198998 0.602358 0.773852 V\n0.267959 0.113383 0.060649 O\n0.712199 0.396216 0.091376 O\n0.340825 0.004256 0.297965 O\n0.133242 0.440796 0.226381 O\n0.242491 0.773919 0.160759 O\n0.742491 0.226081 0.339241 O\n0.633242 0.559204 0.273619 O\n0.840825 0.995744 0.202035 O\n0.212199 0.603784 0.408624 O\n0.232041 0.113383 0.560649 O\n0.767959 0.886617 0.439351 O\n0.787801 0.396216 0.591376 O\n0.159175 0.004256 0.797965 O\n0.366758 0.440796 0.726381 O\n0.257509 0.773919 0.660759 O\n0.757509 0.226081 0.839241 O\n0.866758 0.559204 0.773619 O\n0.659175 0.995744 0.702035 O\n0.287801 0.603784 0.908624 O\n0.732041 0.886617 0.939351 O\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Na",
"V",
"O"
],
"chemical_system": "Na-O-V",
"density": 2.627604708396438,
"density_atomic": 0.06250089405501615,
"volume": 575.9917605068362,
"volume_molar": 9.635287384367713,
"formula_full": "Na8 V8 O20",
"formula_reduced": "Na2V2O5",
"formula_anonymous": "A2B2C5",
"energy": -264.95585547,
"energy_per_atom": -7.359884874166667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -237.61585547000004,
"band_gap": 1.2664,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0010649,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:26.371000Z",
"spacegroup": 14
},
{
"id": "mp-728012",
"created_at": "2022-09-04T14:43:05.545316Z",
"structure_string": "Co4 H16 Se4 O20\n1.0\n11.405093 0.000000 0.000000\n0.000000 5.940859 0.000000\n0.000000 5.610285 8.278877\nCo H Se O\n4 16 4 20\ndirect\n0.074682 0.271252 0.905813 Co\n0.425318 0.271252 0.405813 Co\n0.925318 0.728748 0.094187 Co\n0.574682 0.728748 0.594187 Co\n0.927038 0.250441 0.660859 H\n0.572962 0.250441 0.160859 H\n0.072962 0.749559 0.339141 H\n0.427038 0.749559 0.839141 H\n0.202667 0.375697 0.636919 H\n0.297333 0.375697 0.136919 H\n0.797333 0.624303 0.363081 H\n0.702667 0.624303 0.863081 H\n0.108460 0.603279 0.579986 H\n0.391540 0.603279 0.079986 H\n0.891540 0.396721 0.420014 H\n0.608460 0.396721 0.920014 H\n0.439880 0.027018 0.823001 H\n0.060120 0.027018 0.323001 H\n0.560120 0.972982 0.176999 H\n0.939880 0.972982 0.676999 H\n0.645796 0.225963 0.647042 Se\n0.854204 0.225963 0.147042 Se\n0.354204 0.774037 0.352958 Se\n0.145796 0.774037 0.852958 Se\n0.896445 0.150776 0.617156 O\n0.603555 0.150776 0.117156 O\n0.103555 0.849224 0.382844 O\n0.396445 0.849224 0.882844 O\n0.083759 0.869157 0.979169 O\n0.416241 0.869157 0.479169 O\n0.916241 0.130843 0.020831 O\n0.583759 0.130843 0.520831 O\n0.690051 0.562524 0.516354 O\n0.809949 0.562524 0.016354 O\n0.309949 0.437476 0.483646 O\n0.190051 0.437476 0.983646 O\n0.130231 0.416671 0.675495 O\n0.369769 0.416671 0.175495 O\n0.869769 0.583329 0.324505 O\n0.630231 0.583329 0.824505 O\n0.477687 0.699012 0.286895 O\n0.022313 0.699012 0.786895 O\n0.522313 0.300988 0.713105 O\n0.977687 0.300988 0.213105 O\n",
"nsites": 44,
"nelements": 4,
"elements": [
"Co",
"H",
"Se",
"O"
],
"chemical_system": "Co-H-O-Se",
"density": 2.6277851386665416,
"density_atomic": 0.07843920263459402,
"volume": 560.9439989461939,
"volume_molar": 7.677463000298345,
"formula_full": "Co4 H16 Se4 O20",
"formula_reduced": "CoH4SeO5",
"formula_anonymous": "ABC4D5",
"energy": -249.71299508000004,
"energy_per_atom": -5.675295342727273,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -229.42099508,
"band_gap": 2.5934,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.9998198,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:57.581000Z",
"spacegroup": 14
},
{
"id": "mp-761056",
"created_at": "2022-09-04T14:42:47.271617Z",
"structure_string": "Li16 Co2 O8 F4\n1.0\n5.473301 0.000000 0.000000\n2.681293 4.822729 0.000000\n2.474590 1.680411 10.363541\nLi Co O F\n16 2 8 4\ndirect\n0.224974 0.882874 0.322454 Li\n0.423026 0.795918 0.683940 Li\n0.592251 0.933378 0.182003 Li\n0.764897 0.823259 0.513907 Li\n0.586833 0.715350 0.996957 Li\n0.049130 0.724556 0.832806 Li\n0.906858 0.566678 0.335201 Li\n0.694291 0.412118 0.820134 Li\n0.305709 0.587882 0.179866 Li\n0.093142 0.433322 0.664799 Li\n0.950870 0.275444 0.167194 Li\n0.413167 0.284650 0.003043 Li\n0.235103 0.176741 0.486093 Li\n0.576974 0.204082 0.316060 Li\n0.407749 0.066622 0.817997 Li\n0.775026 0.117126 0.677546 Li\n0.000000 0.000000 0.000000 Co\n0.500000 0.500000 0.500000 Co\n0.279140 0.960174 0.116926 O\n0.353413 0.730351 0.879567 O\n0.541199 0.859080 0.381353 O\n0.755298 0.477502 0.621331 O\n0.244702 0.522498 0.378669 O\n0.458801 0.140920 0.618647 O\n0.646587 0.269649 0.120433 O\n0.720860 0.039826 0.883074 O\n0.957090 0.617775 0.143109 F\n0.104784 0.789245 0.637607 F\n0.895216 0.210755 0.362393 F\n0.042910 0.382225 0.856891 F\n",
"nsites": 30,
"nelements": 4,
"elements": [
"Li",
"Co",
"O",
"F"
],
"chemical_system": "Co-F-Li-O",
"density": 2.6278317829781357,
"density_atomic": 0.10966571985532096,
"volume": 273.5585927815747,
"volume_molar": 5.491361172793877,
"formula_full": "Li16 Co2 O8 F4",
"formula_reduced": "Li8Co(O2F)2",
"formula_anonymous": "AB2C4D8",
"energy": -156.32414861,
"energy_per_atom": -5.210804953666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -145.70414861,
"band_gap": 2.2185,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0089879,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:55.131000Z",
"spacegroup": 2
},
{
"id": "mp-982005",
"created_at": "2022-09-04T14:42:45.916339Z",
"structure_string": "Th1 Mg16 Al12\n1.0\n5.305920 -7.595549 0.000000\n5.305920 7.595549 0.000000\n-5.567285 0.000000 7.406111\nTh Mg Al\n1 16 12\ndirect\n0.372642 0.372642 0.372642 Th\n0.653326 0.995919 0.995919 Mg\n0.718472 0.316344 0.316344 Mg\n0.278619 0.614026 0.614026 Mg\n0.994582 0.994582 0.994582 Mg\n0.001621 0.689109 0.393113 Mg\n0.393113 0.001621 0.689109 Mg\n0.614026 0.614026 0.278619 Mg\n0.995919 0.995919 0.653326 Mg\n0.689109 0.393113 0.001621 Mg\n0.316344 0.718472 0.316344 Mg\n0.316344 0.316344 0.718472 Mg\n0.689109 0.001621 0.393113 Mg\n0.995919 0.653326 0.995919 Mg\n0.614026 0.278619 0.614026 Mg\n0.393113 0.689109 0.001621 Mg\n0.001621 0.393113 0.689109 Mg\n0.172284 0.810696 0.810696 Al\n0.811285 0.628225 0.628225 Al\n0.999839 0.364776 0.185715 Al\n0.628225 0.811285 0.628225 Al\n0.364776 0.185715 0.999839 Al\n0.810696 0.172284 0.810696 Al\n0.185715 0.364776 0.999839 Al\n0.185715 0.999839 0.364776 Al\n0.810696 0.810696 0.172284 Al\n0.364776 0.999839 0.185715 Al\n0.628225 0.628225 0.811285 Al\n0.999839 0.185715 0.364776 Al\n",
"nsites": 29,
"nelements": 3,
"elements": [
"Th",
"Mg",
"Al"
],
"chemical_system": "Al-Mg-Th",
"density": 2.6278546163375753,
"density_atomic": 0.048580045589630826,
"volume": 596.9529185907127,
"volume_molar": 12.396325871883077,
"formula_full": "Th1 Mg16 Al12",
"formula_reduced": "Th(Mg4Al3)4",
"formula_anonymous": "AB12C16",
"energy": -79.43056484,
"energy_per_atom": -2.7389849944827587,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -79.43056484,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0057257,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:52.093000Z",
"spacegroup": 160
},
{
"id": "mp-757784",
"created_at": "2022-09-04T14:42:01.333343Z",
"structure_string": "Li16 V6 P16 O58\n1.0\n-9.868059 0.008559 0.023268\n-4.941369 8.545704 0.004344\n0.032493 0.011999 -13.796213\nLi V P O\n16 6 16 58\ndirect\n0.901192 0.766631 0.062837 Li\n0.763011 0.901342 0.562037 Li\n0.900438 0.335229 0.560991 Li\n0.663818 0.667234 0.880520 Li\n0.765056 0.333001 0.063820 Li\n0.331981 0.901851 0.063920 Li\n0.665152 0.236606 0.438035 Li\n0.334630 0.763671 0.562162 Li\n0.668071 0.098417 0.936124 Li\n0.234741 0.667129 0.936094 Li\n0.335919 0.332467 0.119456 Li\n0.099553 0.664752 0.439081 Li\n0.237112 0.098556 0.437866 Li\n0.098863 0.233466 0.936975 Li\n0.999952 0.000260 0.999954 Li\n0.999809 0.000284 0.500089 Li\n0.565238 0.435544 0.251026 V\n0.435230 0.564233 0.748627 V\n0.564051 0.001302 0.748401 V\n0.435818 0.998779 0.251617 V\n0.998960 0.564520 0.251279 V\n0.000950 0.435528 0.748642 V\n0.911356 0.774691 0.843598 P\n0.773440 0.912120 0.343716 P\n0.913166 0.314171 0.344001 P\n0.667804 0.664809 0.125234 P\n0.667396 0.667485 0.625216 P\n0.776366 0.314307 0.843855 P\n0.685612 0.226825 0.655336 P\n0.314849 0.910124 0.844550 P\n0.685051 0.089959 0.155583 P\n0.314795 0.772977 0.344601 P\n0.223726 0.685647 0.156195 P\n0.332971 0.332487 0.374490 P\n0.332154 0.334950 0.875024 P\n0.086749 0.686044 0.655931 P\n0.226430 0.087941 0.656242 P\n0.088713 0.225341 0.156404 P\n0.993933 0.774469 0.566650 O\n0.921788 0.747951 0.342401 O\n0.775649 0.996942 0.066369 O\n0.748986 0.920674 0.845575 O\n0.895205 0.626443 0.831731 O\n0.817631 0.667994 0.167133 O\n0.906613 0.472251 0.330402 O\n0.996031 0.230871 0.066446 O\n0.924781 0.329665 0.843918 O\n0.678985 0.809302 0.665700 O\n0.625573 0.902578 0.333361 O\n0.816736 0.512942 0.671696 O\n0.675275 0.665652 0.015638 O\n0.676550 0.656579 0.517380 O\n0.675706 0.513118 0.162018 O\n0.478803 0.890686 0.835069 O\n0.517267 0.810981 0.161953 O\n0.751503 0.329799 0.345049 O\n0.791641 0.210119 0.750854 O\n0.777831 0.227342 0.566801 O\n0.776809 0.223064 0.933275 O\n0.631787 0.478497 0.835720 O\n0.515923 0.675214 0.665729 O\n0.671718 0.251736 0.155062 O\n0.471840 0.624708 0.332540 O\n0.327032 0.921431 0.344835 O\n0.790407 0.000079 0.249006 O\n0.777278 0.001787 0.432745 O\n0.222359 0.998487 0.567213 O\n0.673224 0.078503 0.655232 O\n0.527781 0.375338 0.667227 O\n0.327880 0.748642 0.845106 O\n0.483683 0.324775 0.334328 O\n0.368555 0.521455 0.164589 O\n0.223495 0.776906 0.066705 O\n0.222335 0.772332 0.433208 O\n0.208381 0.789845 0.249160 O\n0.248129 0.670678 0.654706 O\n0.483137 0.189136 0.838136 O\n0.521281 0.109314 0.164845 O\n0.323473 0.487394 0.838117 O\n0.323851 0.334190 0.984291 O\n0.324654 0.342402 0.482647 O\n0.183737 0.486794 0.328704 O\n0.374587 0.097365 0.666598 O\n0.321200 0.190745 0.334340 O\n0.075495 0.670133 0.156096 O\n0.999308 0.791274 0.750687 O\n0.003813 0.769071 0.933564 O\n0.093746 0.527552 0.669673 O\n0.182061 0.331798 0.832555 O\n0.104814 0.373388 0.168283 O\n0.250967 0.079354 0.154663 O\n0.224434 0.003169 0.933637 O\n0.209357 0.000106 0.751039 O\n0.078178 0.252214 0.657443 O\n0.005915 0.225184 0.433322 O\n0.000474 0.208906 0.249300 O\n",
"nsites": 96,
"nelements": 4,
"elements": [
"Li",
"V",
"P",
"O"
],
"chemical_system": "Li-O-P-V",
"density": 2.627889751018586,
"density_atomic": 0.0825567062742931,
"volume": 1162.8370889827147,
"volume_molar": 7.294550657085994,
"formula_full": "Li16 V6 P16 O58",
"formula_reduced": "Li8V3P8O29",
"formula_anonymous": "A3B8C8D29",
"energy": -718.3709887900001,
"energy_per_atom": -7.483031133229168,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -668.32498879,
"band_gap": 0.931,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.0002257,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:36.927000Z",
"spacegroup": 2
},
{
"id": "mp-775781",
"created_at": "2022-09-04T14:42:48.665800Z",
"structure_string": "Na8 Co4 C8 S2 O32\n1.0\n0.000000 6.963738 7.146423\n6.931638 0.000000 7.146423\n6.931638 6.963738 0.000000\nNa Co C S O\n8 4 8 2 32\ndirect\n0.287270 0.712730 0.287270 Na\n0.962252 0.537748 0.537748 Na\n0.537748 0.962252 0.962252 Na\n0.537270 0.962730 0.537270 Na\n0.712730 0.287270 0.712730 Na\n0.712252 0.287748 0.287748 Na\n0.287748 0.712252 0.712252 Na\n0.962730 0.537270 0.962730 Na\n0.125000 0.125000 0.625000 Co\n0.125000 0.625000 0.125000 Co\n0.125000 0.125000 0.125000 Co\n0.625000 0.125000 0.125000 Co\n0.265070 0.907252 0.912764 C\n0.914915 0.912764 0.907252 C\n0.912764 0.914915 0.265070 C\n0.907252 0.265070 0.914915 C\n0.342748 0.984930 0.335085 C\n0.337236 0.335085 0.984930 C\n0.335085 0.337236 0.342748 C\n0.984930 0.342748 0.337236 C\n0.500000 0.500000 0.500000 S\n0.750000 0.750000 0.750000 S\n0.219412 0.307979 0.481417 O\n0.991192 0.481417 0.307979 O\n0.273187 0.932409 0.025983 O\n0.271682 0.016458 0.768025 O\n0.025983 0.768420 0.273187 O\n0.566649 0.315144 0.559583 O\n0.943834 0.768025 0.016458 O\n0.559583 0.558623 0.566649 O\n0.558623 0.559583 0.315144 O\n0.942021 0.030588 0.258808 O\n0.768025 0.943834 0.271682 O\n0.315144 0.566649 0.558623 O\n0.768420 0.025983 0.932409 O\n0.016458 0.271682 0.943834 O\n0.932409 0.273187 0.768420 O\n0.768583 0.258808 0.030588 O\n0.481417 0.991192 0.219412 O\n0.317591 0.976813 0.481580 O\n0.233542 0.978318 0.306166 O\n0.481580 0.224017 0.317591 O\n0.934856 0.683351 0.691377 O\n0.481975 0.306166 0.978318 O\n0.307979 0.219412 0.991192 O\n0.691377 0.690417 0.934856 O\n0.690417 0.691377 0.683351 O\n0.306166 0.481975 0.233542 O\n0.683351 0.934856 0.690417 O\n0.224017 0.481580 0.976813 O\n0.978318 0.233542 0.481975 O\n0.976813 0.317591 0.224017 O\n0.258808 0.768583 0.942021 O\n0.030588 0.942021 0.768583 O\n",
"nsites": 54,
"nelements": 5,
"elements": [
"Na",
"Co",
"C",
"S",
"O"
],
"chemical_system": "C-Co-Na-O-S",
"density": 2.627931279362864,
"density_atomic": 0.07827025495046938,
"volume": 689.9172621089842,
"volume_molar": 7.694034935507625,
"formula_full": "Na8 Co4 C8 S2 O32",
"formula_reduced": "Na4Co2C4SO16",
"formula_anonymous": "AB2C4D4E16",
"energy": -375.66854845,
"energy_per_atom": -6.956824971296296,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -347.13254845,
"band_gap": 0.0168999999999999,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 0.0006382,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:51.743000Z",
"spacegroup": 70
},
{
"id": "mp-1073678",
"created_at": "2022-09-04T14:44:13.694909Z",
"structure_string": "Mg4 Si8\n1.0\n1.734278 4.896709 0.000000\n-1.734278 4.896709 0.000000\n0.000000 3.288691 11.975603\nMg Si\n4 8\ndirect\n0.995675 0.995675 0.130620 Mg\n0.995847 0.995847 0.887815 Mg\n0.667319 0.667319 0.698367 Mg\n0.007055 0.007055 0.372248 Mg\n0.709522 0.709522 0.928299 Si\n0.294292 0.294292 0.049147 Si\n0.295016 0.295016 0.325780 Si\n0.986485 0.986485 0.616245 Si\n0.698924 0.698924 0.200752 Si\n0.347877 0.347877 0.773657 Si\n0.349664 0.349664 0.540197 Si\n0.676197 0.676197 0.476692 Si\n",
"nsites": 12,
"nelements": 2,
"elements": [
"Mg",
"Si"
],
"chemical_system": "Mg-Si",
"density": 2.627998264519751,
"density_atomic": 0.05899712512342627,
"volume": 203.3997415110504,
"volume_molar": 10.207515616059672,
"formula_full": "Mg4 Si8",
"formula_reduced": "MgSi2",
"formula_anonymous": "AB2",
"energy": -46.77618313,
"energy_per_atom": -3.898015260833333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -47.34418313,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0008898,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:29.892000Z",
"spacegroup": 8
},
{
"id": "mp-1204336",
"created_at": "2022-09-04T14:45:15.771491Z",
"structure_string": "K4 Al4 B4 P8 O36\n1.0\n0.000000 -8.289864 0.000000\n-9.149620 0.000000 2.103163\n0.015259 0.000000 -9.428068\nK Al B P O\n4 4 4 8 36\ndirect\n0.096277 0.800252 0.930155 K\n0.596277 0.199748 0.569845 K\n0.903723 0.199748 0.069845 K\n0.403723 0.800252 0.430155 K\n0.652070 0.793225 0.065344 Al\n0.152070 0.206775 0.434656 Al\n0.347930 0.206775 0.934656 Al\n0.847930 0.793225 0.565344 Al\n0.057409 0.665623 0.307289 B\n0.557409 0.334377 0.192711 B\n0.942591 0.334377 0.692711 B\n0.442591 0.665623 0.807289 B\n0.933856 0.930891 0.295322 P\n0.433856 0.069109 0.204678 P\n0.066144 0.069109 0.704678 P\n0.566144 0.930891 0.795322 P\n0.740985 0.581818 0.276067 P\n0.240985 0.418182 0.223933 P\n0.259015 0.418182 0.723933 P\n0.759015 0.581818 0.776067 P\n0.511385 0.919689 0.193787 O\n0.011385 0.080311 0.306213 O\n0.488615 0.080311 0.806213 O\n0.988615 0.919689 0.693787 O\n0.835359 0.919553 0.429636 O\n0.335359 0.080447 0.070364 O\n0.164641 0.080447 0.570364 O\n0.664641 0.919553 0.929636 O\n0.839930 0.891042 0.151619 O\n0.339930 0.108958 0.348381 O\n0.160070 0.108958 0.848381 O\n0.660070 0.891042 0.651619 O\n0.080871 0.814298 0.276449 O\n0.580871 0.185702 0.223551 O\n0.919129 0.185702 0.723551 O\n0.419129 0.814298 0.776449 O\n0.041508 0.705293 0.464185 O\n0.541508 0.294707 0.035815 O\n0.958492 0.294707 0.535815 O\n0.458492 0.705293 0.964185 O\n0.631963 0.660463 0.187732 O\n0.131963 0.339537 0.312268 O\n0.368037 0.339537 0.812268 O\n0.868037 0.660463 0.687732 O\n0.720757 0.648482 0.438136 O\n0.220757 0.351518 0.061864 O\n0.279243 0.351518 0.561864 O\n0.779243 0.648482 0.938136 O\n0.922305 0.584802 0.228366 O\n0.422305 0.415198 0.271634 O\n0.077695 0.415198 0.771634 O\n0.577695 0.584802 0.728366 O\n0.707246 0.413689 0.240700 O\n0.207246 0.586311 0.259300 O\n0.292754 0.586311 0.759300 O\n0.792754 0.413689 0.740700 O\n",
"nsites": 56,
"nelements": 5,
"elements": [
"K",
"Al",
"B",
"P",
"O"
],
"chemical_system": "Al-B-K-O-P",
"density": 2.628013192017188,
"density_atomic": 0.07833871734760484,
"volume": 714.8444842607852,
"volume_molar": 7.68731090308581,
"formula_full": "K4 Al4 B4 P8 O36",
"formula_reduced": "KAlBP2O9",
"formula_anonymous": "ABCD2E9",
"energy": -422.5400486200001,
"energy_per_atom": -7.54535801107143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -397.80804862,
"band_gap": 0.2061,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 4.0077544,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:56.599000Z",
"spacegroup": 14
},
{
"id": "mp-1043669",
"created_at": "2022-09-04T14:47:14.849075Z",
"structure_string": "Co4 Si16 O40\n1.0\n7.289308 0.000000 0.000000\n0.000000 7.289308 0.000000\n0.000000 0.000000 15.757549\nCo Si O\n4 16 40\ndirect\n0.500000 0.000000 0.589473 Co\n0.000000 0.500000 0.910527 Co\n0.000000 0.500000 0.410527 Co\n0.500000 0.000000 0.089473 Co\n0.178074 0.255417 0.650061 Si\n0.821926 0.744583 0.650061 Si\n0.255417 0.178074 0.849939 Si\n0.755417 0.321926 0.650061 Si\n0.244583 0.678074 0.650061 Si\n0.321926 0.755417 0.849939 Si\n0.678074 0.244583 0.849939 Si\n0.744583 0.821926 0.849939 Si\n0.321926 0.244583 0.349939 Si\n0.678074 0.755417 0.349939 Si\n0.244583 0.321926 0.150061 Si\n0.744583 0.178074 0.349939 Si\n0.255417 0.821926 0.349939 Si\n0.178074 0.744583 0.150061 Si\n0.821926 0.255417 0.150061 Si\n0.755417 0.678074 0.150061 Si\n0.276446 0.096880 0.592492 O\n0.723554 0.903120 0.592492 O\n0.096880 0.276446 0.907508 O\n0.596880 0.223554 0.592492 O\n0.403120 0.776446 0.592492 O\n0.223554 0.596880 0.907508 O\n0.776446 0.403120 0.907508 O\n0.903120 0.723554 0.907508 O\n0.223554 0.403120 0.407508 O\n0.776446 0.596880 0.407508 O\n0.403120 0.223554 0.092492 O\n0.903120 0.276446 0.407508 O\n0.096880 0.723554 0.407508 O\n0.276446 0.903120 0.092492 O\n0.723554 0.096880 0.092492 O\n0.245918 0.039967 0.371441 O\n0.596880 0.776446 0.092492 O\n0.745918 0.539967 0.628559 O\n0.460033 0.254082 0.871441 O\n0.960033 0.245918 0.628559 O\n0.039967 0.754082 0.628559 O\n0.245918 0.960033 0.871441 O\n0.754082 0.039967 0.871441 O\n0.539967 0.745918 0.871441 O\n0.711831 0.711831 0.250000 O\n0.788169 0.211831 0.250000 O\n0.211831 0.788169 0.250000 O\n0.288169 0.288169 0.250000 O\n0.788169 0.788169 0.750000 O\n0.711831 0.288169 0.750000 O\n0.288169 0.711831 0.750000 O\n0.211831 0.211831 0.750000 O\n0.960033 0.754082 0.128559 O\n0.745918 0.460033 0.128559 O\n0.254082 0.539967 0.128559 O\n0.460033 0.745918 0.371441 O\n0.539967 0.254082 0.371441 O\n0.039967 0.245918 0.128559 O\n0.754082 0.960033 0.371441 O\n0.254082 0.460033 0.628559 O\n",
"nsites": 60,
"nelements": 3,
"elements": [
"Co",
"Si",
"O"
],
"chemical_system": "Co-O-Si",
"density": 2.628021249843174,
"density_atomic": 0.07166217443926212,
"volume": 837.2617837720443,
"volume_molar": 8.403513858073225,
"formula_full": "Co4 Si16 O40",
"formula_reduced": "Co(Si2O5)2",
"formula_anonymous": "AB4C10",
"energy": -474.46436724,
"energy_per_atom": -7.907739454,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -440.43236724,
"band_gap": 1.0566,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.0019071,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:55.235000Z",
"spacegroup": 130
}
]
}