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=nelements&page=10143",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=nelements&page=10141",
"results": [
{
"id": "mp-1078949",
"created_at": "2022-09-04T14:42:40.100931Z",
"structure_string": "Ba2 Mn2 Sb2 F2\n1.0\n4.605230 0.000000 0.000000\n0.000000 4.605230 0.000000\n0.000000 0.000000 10.048675\nBa Mn Sb F\n2 2 2 2\ndirect\n0.000000 0.500000 0.644458 Ba\n0.500000 0.000000 0.355542 Ba\n0.500000 0.500000 0.000000 Mn\n0.000000 0.000000 0.000000 Mn\n0.000000 0.500000 0.172401 Sb\n0.500000 0.000000 0.827599 Sb\n0.500000 0.500000 0.500000 F\n0.000000 0.000000 0.500000 F\n",
"nsites": 8,
"nelements": 4,
"elements": [
"Ba",
"Mn",
"Sb",
"F"
],
"chemical_system": "Ba-F-Mn-Sb",
"density": 5.1897024196753785,
"density_atomic": 0.037538640181070754,
"volume": 213.1137399067024,
"volume_molar": 16.042511745102388,
"formula_full": "Ba2 Mn2 Sb2 F2",
"formula_reduced": "BaMnSbF",
"formula_anonymous": "ABCD",
"energy": -49.18769117,
"energy_per_atom": -6.14846139625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -44.54369117,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:56.374000Z",
"spacegroup": 129
},
{
"id": "mp-754193",
"created_at": "2022-09-04T14:42:19.705566Z",
"structure_string": "Li6 Ti2 Cr6 O16\n1.0\n0.000462 -3.087682 5.054457\n-3.358900 8.295733 5.068332\n-5.225182 -1.540528 2.529325\nLi Ti Cr O\n6 2 6 16\ndirect\n0.500098 0.999837 0.500295 Li\n0.000099 0.499838 0.500285 Li\n0.249923 0.249998 0.499995 Li\n0.749925 0.750006 0.500000 Li\n0.000390 0.000164 0.499698 Li\n0.500381 0.500163 0.499710 Li\n0.001595 0.000004 0.999999 Ti\n0.501483 0.499998 0.000005 Ti\n0.748131 0.750779 0.001098 Cr\n0.001569 0.500000 0.999984 Cr\n0.749244 0.249224 0.998940 Cr\n0.248224 0.250771 0.001085 Cr\n0.501476 0.999991 0.000018 Cr\n0.249308 0.749244 0.998919 Cr\n0.387001 0.129331 0.223070 O\n0.886973 0.629314 0.223092 O\n0.610033 0.870660 0.776936 O\n0.110017 0.370681 0.776915 O\n0.135596 0.882966 0.214645 O\n0.635579 0.382972 0.214666 O\n0.891025 0.125069 0.216440 O\n0.391047 0.625065 0.216417 O\n0.650257 0.883584 0.217360 O\n0.150217 0.383600 0.217352 O\n0.867574 0.116413 0.782635 O\n0.367536 0.616402 0.782636 O\n0.107437 0.874929 0.783553 O\n0.607428 0.374934 0.783572 O\n0.350214 0.117031 0.785347 O\n0.850217 0.617031 0.785332 O\n",
"nsites": 30,
"nelements": 4,
"elements": [
"Li",
"Ti",
"Cr",
"O"
],
"chemical_system": "Cr-Li-O-Ti",
"density": 3.8937992604072096,
"density_atomic": 0.09973392066086448,
"volume": 300.80036763030796,
"volume_molar": 6.038207181764874,
"formula_full": "Li6 Ti2 Cr6 O16",
"formula_reduced": "Li3TiCr3O8",
"formula_anonymous": "AB3C3D8",
"energy": -242.11319292,
"energy_per_atom": -8.070439764,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -219.12719292,
"band_gap": 2.0123,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:45.785000Z",
"spacegroup": 166
},
{
"id": "mp-1246436",
"created_at": "2022-09-04T14:42:19.722079Z",
"structure_string": "Mg2 Sc2 Ti2 S8\n1.0\n6.518178 0.000093 3.763249\n2.168778 6.037898 3.770232\n0.044284 0.040090 7.449795\nMg Sc Ti S\n2 2 2 8\ndirect\n0.876227 0.873514 0.874013 Mg\n0.123776 0.126489 0.125994 Mg\n0.499985 0.500005 0.499953 Sc\n0.000006 0.499910 0.500046 Sc\n0.500008 0.500008 0.999995 Ti\n0.499990 0.000011 0.500027 Ti\n0.731923 0.746175 0.745905 S\n0.263985 0.248155 0.723934 S\n0.263765 0.724424 0.248035 S\n0.724010 0.253841 0.254102 S\n0.736205 0.275589 0.751967 S\n0.275990 0.746179 0.745897 S\n0.268073 0.253827 0.254102 S\n0.736063 0.751869 0.276032 S\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Mg",
"Sc",
"Ti",
"S"
],
"chemical_system": "Mg-S-Sc-Ti",
"density": 2.7954410486368215,
"density_atomic": 0.048022649301867094,
"volume": 291.5291056100832,
"volume_molar": 12.540209354434477,
"formula_full": "Mg2 Sc2 Ti2 S8",
"formula_reduced": "MgScTiS4",
"formula_anonymous": "ABCD4",
"energy": -90.34347713,
"energy_per_atom": -6.453105509285714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -86.31947713,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9992292,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:45.298000Z",
"spacegroup": 74
},
{
"id": "mp-1213038",
"created_at": "2022-09-04T14:42:24.733354Z",
"structure_string": "Er4 Cu2 Ge4 O16\n1.0\n-0.006270 0.000000 -5.133396\n8.129391 0.000000 0.123957\n-4.061561 -7.492210 2.504720\nEr Cu Ge O\n4 2 4 16\ndirect\n0.113212 0.301112 0.760060 Er\n0.353152 0.541052 0.239940 Er\n0.366049 0.044486 0.241093 Er\n0.124957 0.803393 0.758907 Er\n0.547330 0.924930 0.585544 Cu\n0.961786 0.339385 0.414456 Cu\n0.787736 0.162302 0.000000 Ge\n0.970959 0.888627 0.421161 Ge\n0.549798 0.467466 0.578839 Ge\n0.687628 0.666558 0.000000 Ge\n0.173358 0.096998 0.469124 O\n0.704234 0.627874 0.530876 O\n0.478474 0.062596 0.812181 O\n0.666292 0.250414 0.187819 O\n0.477853 0.490761 0.000000 O\n0.195626 0.743939 0.482417 O\n0.713209 0.261522 0.517583 O\n0.005012 0.757268 0.184143 O\n0.820869 0.573126 0.815857 O\n0.001253 0.338394 0.000000 O\n0.478168 0.837301 0.000000 O\n0.594902 0.838660 0.338196 O\n0.256706 0.500464 0.661804 O\n0.010589 0.995373 0.000000 O\n0.934704 0.004880 0.659359 O\n0.275345 0.345521 0.340641 O\n",
"nsites": 26,
"nelements": 4,
"elements": [
"Er",
"Cu",
"Ge",
"O"
],
"chemical_system": "Cu-Er-Ge-O",
"density": 7.131099009033284,
"density_atomic": 0.08315889587105346,
"volume": 312.65446381486004,
"volume_molar": 7.241727655136207,
"formula_full": "Er4 Cu2 Ge4 O16",
"formula_reduced": "Er2Cu(GeO4)2",
"formula_anonymous": "AB2C2D8",
"energy": -194.80767266,
"energy_per_atom": -7.492602794615385,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -183.81567266,
"band_gap": 0.6651000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9996575,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:46.145000Z",
"spacegroup": 8
},
{
"id": "mp-758935",
"created_at": "2022-09-04T14:42:25.822651Z",
"structure_string": "Li4 Fe7 P6 O24\n1.0\n7.138845 5.421583 0.000000\n-7.138845 5.421583 0.000000\n0.000000 1.806234 6.317269\nLi Fe P O\n4 7 6 24\ndirect\n0.002926 0.002926 0.497384 Li\n0.629955 0.629955 0.581068 Li\n0.330791 0.561600 0.496854 Li\n0.561600 0.330791 0.496854 Li\n0.357085 0.997607 0.181091 Fe\n0.997607 0.357085 0.181091 Fe\n0.998326 0.998326 0.997851 Fe\n0.664198 0.327072 0.002178 Fe\n0.327072 0.664198 0.002178 Fe\n0.637267 0.991978 0.822694 Fe\n0.991978 0.637267 0.822694 Fe\n0.276762 0.901768 0.698840 P\n0.901768 0.276762 0.698840 P\n0.670057 0.670057 0.094209 P\n0.323148 0.323148 0.916193 P\n0.715507 0.079898 0.304459 P\n0.079898 0.715507 0.304459 P\n0.651218 0.962079 0.519007 O\n0.962079 0.651218 0.519007 O\n0.949387 0.373096 0.869630 O\n0.373096 0.949387 0.869630 O\n0.802678 0.802678 0.129302 O\n0.742948 0.568491 0.954831 O\n0.568491 0.742948 0.954831 O\n0.097475 0.893883 0.755797 O\n0.893883 0.097475 0.755797 O\n0.268759 0.721375 0.711259 O\n0.721375 0.268759 0.711259 O\n0.564350 0.564350 0.307692 O\n0.436087 0.436087 0.710107 O\n0.708815 0.255220 0.299445 O\n0.255220 0.708815 0.299445 O\n0.898222 0.102343 0.240378 O\n0.102343 0.898222 0.240378 O\n0.193625 0.193625 0.869840 O\n0.618844 0.027595 0.137016 O\n0.027595 0.618844 0.137016 O\n0.244788 0.423433 0.049969 O\n0.423433 0.244788 0.049969 O\n0.016488 0.353925 0.485133 O\n0.353925 0.016488 0.485133 O\n",
"nsites": 41,
"nelements": 4,
"elements": [
"Li",
"Fe",
"P",
"O"
],
"chemical_system": "Fe-Li-O-P",
"density": 3.3567229103142315,
"density_atomic": 0.08384369845258052,
"volume": 489.00514596440865,
"volume_molar": 7.182580052102475,
"formula_full": "Li4 Fe7 P6 O24",
"formula_reduced": "Li4Fe7(PO4)6",
"formula_anonymous": "A4B6C7D24",
"energy": -314.90174115,
"energy_per_atom": -7.68053027195122,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -282.62174115,
"band_gap": 3.4284,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 27.9998996,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:45.201000Z",
"spacegroup": 8
},
{
"id": "mp-1210417",
"created_at": "2022-09-04T14:42:19.341550Z",
"structure_string": "Na3 Eu2 Si2 Se6\n1.0\n6.239190 3.604745 0.000000\n-6.239190 3.604745 0.000000\n0.000000 2.399591 7.558006\nNa Eu Si Se\n3 2 2 6\ndirect\n0.000000 0.000000 0.000000 Na\n0.672618 0.327382 0.000000 Na\n0.327382 0.672618 0.000000 Na\n0.833751 0.166249 0.500000 Eu\n0.166249 0.833751 0.500000 Eu\n0.551168 0.551168 0.343748 Si\n0.448832 0.448832 0.656252 Si\n0.581404 0.894583 0.254624 Se\n0.418596 0.105417 0.745376 Se\n0.105417 0.418596 0.745376 Se\n0.894583 0.581404 0.254624 Se\n0.268992 0.268992 0.254934 Se\n0.731008 0.731008 0.745066 Se\n",
"nsites": 13,
"nelements": 4,
"elements": [
"Na",
"Eu",
"Si",
"Se"
],
"chemical_system": "Eu-Na-Se-Si",
"density": 4.409753136916692,
"density_atomic": 0.03823872163922184,
"volume": 339.96952415547725,
"volume_molar": 15.748802527496185,
"formula_full": "Na3 Eu2 Si2 Se6",
"formula_reduced": "Na3Eu2(SiSe3)2",
"formula_anonymous": "A2B2C3D6",
"energy": -73.31774009,
"energy_per_atom": -5.639826160769231,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -70.62774009,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 14.2770951,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:46.129000Z",
"spacegroup": 12
},
{
"id": "mp-770509",
"created_at": "2022-09-04T14:42:19.708187Z",
"structure_string": "Li6 Al6 V6 O24\n1.0\n5.159547 -7.042146 0.000000\n5.159547 7.042146 0.000000\n-4.452115 0.000000 7.509422\nLi Al V O\n6 6 6 24\ndirect\n0.872620 0.101068 0.273943 Li\n0.786940 0.562909 0.391414 Li\n0.562909 0.391414 0.786940 Li\n0.101068 0.273943 0.872620 Li\n0.391414 0.786940 0.562909 Li\n0.273943 0.872620 0.101068 Li\n0.945531 0.541939 0.766393 Al\n0.465437 0.236781 0.053570 Al\n0.236781 0.053570 0.465437 Al\n0.766393 0.945531 0.541939 Al\n0.541939 0.766393 0.945531 Al\n0.053570 0.465437 0.236781 Al\n0.722926 0.128023 0.899397 V\n0.610774 0.202788 0.433114 V\n0.899397 0.722926 0.128023 V\n0.433114 0.610774 0.202788 V\n0.202788 0.433114 0.610774 V\n0.128023 0.899397 0.722926 V\n0.692520 0.988986 0.019443 O\n0.954427 0.296459 0.014546 O\n0.748423 0.082469 0.429088 O\n0.587120 0.249223 0.922901 O\n0.380871 0.047073 0.358039 O\n0.720441 0.379935 0.662148 O\n0.922901 0.587120 0.249223 O\n0.606020 0.308201 0.280430 O\n0.970011 0.670364 0.642658 O\n0.014546 0.954427 0.296459 O\n0.670364 0.642658 0.970011 O\n0.308201 0.280430 0.606020 O\n0.988986 0.019443 0.692520 O\n0.358039 0.380871 0.047073 O\n0.662148 0.720441 0.379935 O\n0.379935 0.662148 0.720441 O\n0.047073 0.358039 0.380871 O\n0.429088 0.748423 0.082469 O\n0.280430 0.606020 0.308201 O\n0.642658 0.970011 0.670364 O\n0.082469 0.429088 0.748423 O\n0.019443 0.692520 0.988986 O\n0.249223 0.922901 0.587120 O\n0.296459 0.014546 0.954427 O\n",
"nsites": 42,
"nelements": 4,
"elements": [
"Li",
"Al",
"V",
"O"
],
"chemical_system": "Al-Li-O-V",
"density": 2.717878505571092,
"density_atomic": 0.07696551618066537,
"volume": 545.6989322518295,
"volume_molar": 7.824466149052908,
"formula_full": "Li6 Al6 V6 O24",
"formula_reduced": "LiAlVO4",
"formula_anonymous": "ABCD4",
"energy": -323.99934073,
"energy_per_atom": -7.714270017380952,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -297.31134073,
"band_gap": 0.3260999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.0485679,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:46.491000Z",
"spacegroup": 146
},
{
"id": "mp-1147604",
"created_at": "2022-09-04T14:42:19.709200Z",
"structure_string": "Li24 Zn12 P16 S64\n1.0\n9.308770 0.000000 0.000000\n-0.006673 11.600061 0.000000\n-0.010788 -0.015595 23.159033\nLi Zn P S\n24 12 16 64\ndirect\n0.750207 0.990660 0.875684 Li\n0.256781 0.758681 0.746062 Li\n0.242038 0.242067 0.749495 Li\n0.247278 0.756879 0.997385 Li\n0.501468 0.499413 0.250324 Li\n0.504390 0.996867 0.252173 Li\n0.502802 0.501081 0.500333 Li\n0.503843 0.999244 0.498269 Li\n0.006601 0.752187 0.374228 Li\n0.002138 0.249726 0.375219 Li\n0.507741 0.503346 0.751002 Li\n0.510785 0.001790 0.745619 Li\n0.998011 0.754406 0.622422 Li\n0.986436 0.249612 0.622758 Li\n0.499373 0.497933 0.000312 Li\n0.504292 0.000561 0.003036 Li\n0.996467 0.745949 0.876213 Li\n0.995009 0.250935 0.875505 Li\n0.997250 0.749451 0.128713 Li\n0.002816 0.247356 0.124501 Li\n0.507811 0.748974 0.623257 Li\n0.506380 0.748911 0.874223 Li\n0.991659 0.997131 0.748916 Li\n0.000069 0.002906 0.001542 Li\n0.499423 0.250202 0.125875 Zn\n0.505624 0.749466 0.126536 Zn\n0.498544 0.250087 0.374657 Zn\n0.499093 0.751015 0.376007 Zn\n0.999154 0.500657 0.251164 Zn\n0.999707 0.000281 0.250053 Zn\n0.503355 0.249169 0.623340 Zn\n0.998884 0.501015 0.498826 Zn\n0.998492 0.999874 0.500386 Zn\n0.498675 0.250387 0.877157 Zn\n0.984832 0.499978 0.749222 Zn\n0.990743 0.500024 0.999654 Zn\n0.750723 0.249838 0.249808 P\n0.750049 0.749275 0.250630 P\n0.749655 0.250937 0.499115 P\n0.752157 0.745824 0.498189 P\n0.250864 0.499714 0.375020 P\n0.249827 0.000499 0.374968 P\n0.750015 0.251140 0.748801 P\n0.747688 0.749537 0.753514 P\n0.248077 0.497273 0.628200 P\n0.249959 0.997543 0.622615 P\n0.746382 0.250740 0.997609 P\n0.752958 0.753028 0.002965 P\n0.244738 0.499712 0.876798 P\n0.254158 0.000276 0.871857 P\n0.251569 0.501057 0.124819 P\n0.249309 0.003524 0.125707 P\n0.863666 0.358571 0.050865 S\n0.875439 0.854838 0.053802 S\n0.865451 0.360755 0.302213 S\n0.865450 0.860865 0.302214 S\n0.363491 0.612601 0.177232 S\n0.375587 0.106142 0.177924 S\n0.861202 0.364322 0.551038 S\n0.862937 0.860914 0.550521 S\n0.364410 0.610945 0.427367 S\n0.364599 0.112130 0.426852 S\n0.858844 0.362118 0.803449 S\n0.872655 0.855691 0.805591 S\n0.367858 0.605222 0.679011 S\n0.367219 0.112349 0.676549 S\n0.366686 0.606906 0.926775 S\n0.372372 0.105382 0.926673 S\n0.633149 0.646426 0.305721 S\n0.636567 0.146368 0.305751 S\n0.641182 0.642881 0.552459 S\n0.637878 0.145293 0.555150 S\n0.135922 0.897306 0.430941 S\n0.137458 0.395232 0.430842 S\n0.637295 0.640991 0.805912 S\n0.628718 0.147388 0.805431 S\n0.131851 0.896661 0.678192 S\n0.123047 0.390618 0.681921 S\n0.628719 0.645995 0.054577 S\n0.633648 0.148637 0.054674 S\n0.131406 0.898540 0.925949 S\n0.127407 0.394855 0.930122 S\n0.138121 0.896727 0.181356 S\n0.131980 0.398979 0.179072 S\n0.864401 0.138425 0.197450 S\n0.861899 0.636176 0.198443 S\n0.864840 0.139586 0.447460 S\n0.874623 0.640701 0.445153 S\n0.364083 0.388355 0.322311 S\n0.362648 0.887781 0.322921 S\n0.863667 0.143486 0.698341 S\n0.874484 0.647728 0.699207 S\n0.362599 0.388667 0.575007 S\n0.372718 0.896294 0.572510 S\n0.864171 0.141349 0.946621 S\n0.860448 0.639393 0.948379 S\n0.365871 0.390221 0.823887 S\n0.378493 0.896687 0.819972 S\n0.363692 0.389036 0.072784 S\n0.368972 0.888023 0.073893 S\n0.637335 0.354956 0.193949 S\n0.638727 0.855003 0.194507 S\n0.633506 0.354287 0.443713 S\n0.640049 0.853251 0.442362 S\n0.137942 0.604249 0.318781 S\n0.135817 0.104689 0.318938 S\n0.625575 0.354281 0.696542 S\n0.635870 0.850845 0.698018 S\n0.130769 0.599218 0.573037 S\n0.128498 0.105255 0.571094 S\n0.632555 0.358624 0.943542 S\n0.630055 0.854550 0.948761 S\n0.128715 0.602047 0.819704 S\n0.126485 0.104595 0.821329 S\n0.130035 0.605138 0.068984 S\n0.141940 0.106323 0.070573 S\n",
"nsites": 116,
"nelements": 4,
"elements": [
"Li",
"Zn",
"P",
"S"
],
"chemical_system": "Li-P-S-Zn",
"density": 2.323533102294083,
"density_atomic": 0.046385793974054776,
"volume": 2500.765645293965,
"volume_molar": 12.982726485976283,
"formula_full": "Li24 Zn12 P16 S64",
"formula_reduced": "Li6Zn3(PS4)4",
"formula_anonymous": "A3B4C6D16",
"energy": -529.2173404399999,
"energy_per_atom": -4.562218452068965,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -497.02534044,
"band_gap": 2.5179,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0147227,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:46.032000Z",
"spacegroup": 1
},
{
"id": "mp-1034825",
"created_at": "2022-09-04T14:42:18.543362Z",
"structure_string": "Mg14 Co1 Bi1 O16\n1.0\n8.704093 0.000000 0.000000\n0.000000 8.704093 0.000000\n0.000000 0.000000 4.376678\nMg Co Bi O\n14 1 1 16\ndirect\n0.000000 0.500000 0.000000 Mg\n0.500000 0.000000 0.000000 Mg\n0.000000 0.242029 0.500000 Mg\n0.000000 0.757971 0.500000 Mg\n0.500000 0.232819 0.500000 Mg\n0.500000 0.767181 0.500000 Mg\n0.242029 0.000000 0.500000 Mg\n0.232819 0.500000 0.500000 Mg\n0.757971 0.000000 0.500000 Mg\n0.767181 0.500000 0.500000 Mg\n0.236549 0.236549 0.000000 Mg\n0.236549 0.763451 0.000000 Mg\n0.763451 0.236549 0.000000 Mg\n0.763451 0.763451 0.000000 Mg\n0.000000 0.000000 0.000000 Co\n0.500000 0.500000 0.000000 Bi\n0.261887 0.000000 0.000000 O\n0.234266 0.500000 0.000000 O\n0.738113 0.000000 0.000000 O\n0.765734 0.500000 0.000000 O\n0.251393 0.251393 0.500000 O\n0.251393 0.748607 0.500000 O\n0.748607 0.251393 0.500000 O\n0.748607 0.748607 0.500000 O\n0.000000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n0.000000 0.261887 0.000000 O\n0.000000 0.738113 0.000000 O\n0.500000 0.234266 0.000000 O\n0.500000 0.765734 0.000000 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Mg",
"Co",
"Bi",
"O"
],
"chemical_system": "Bi-Co-Mg-O",
"density": 4.327714966974951,
"density_atomic": 0.0965068936953176,
"volume": 331.58253027008993,
"volume_molar": 6.240114596385757,
"formula_full": "Mg14 Co1 Bi1 O16",
"formula_reduced": "Mg14CoBiO16",
"formula_anonymous": "ABC14D16",
"energy": -199.06566122,
"energy_per_atom": -6.220801913125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -186.43566122,
"band_gap": 0.8150999999999993,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 1.9999997,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:33.960000Z",
"spacegroup": 123
},
{
"id": "mp-7155",
"created_at": "2022-09-04T14:42:19.725784Z",
"structure_string": "Cs2 Er2 Zn2 Se6\n1.0\n2.080184 -8.145364 0.000000\n2.080184 8.145364 0.000000\n0.000000 0.000000 10.947245\nCs Er Zn Se\n2 2 2 6\ndirect\n0.744123 0.255877 0.250000 Cs\n0.255877 0.744123 0.750000 Cs\n0.000000 0.000000 0.500000 Er\n0.000000 0.000000 0.000000 Er\n0.462893 0.537107 0.250000 Zn\n0.537107 0.462893 0.750000 Zn\n0.055636 0.944364 0.250000 Se\n0.944364 0.055636 0.750000 Se\n0.614730 0.385270 0.942111 Se\n0.385270 0.614730 0.057889 Se\n0.385270 0.614730 0.442111 Se\n0.614730 0.385270 0.557889 Se\n",
"nsites": 12,
"nelements": 4,
"elements": [
"Cs",
"Er",
"Zn",
"Se"
],
"chemical_system": "Cs-Er-Se-Zn",
"density": 5.393311549203616,
"density_atomic": 0.03234701159463502,
"volume": 370.9770828409474,
"volume_molar": 18.61730176335305,
"formula_full": "Cs2 Er2 Zn2 Se6",
"formula_reduced": "CsErZnSe3",
"formula_anonymous": "ABCD3",
"energy": -54.16988012,
"energy_per_atom": -4.5141566766666665,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -51.33788012,
"band_gap": 2.1566,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0006568,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:41.316000Z",
"spacegroup": 63
},
{
"id": "mp-1262556",
"created_at": "2022-09-04T14:42:19.761553Z",
"structure_string": "Mg12 Ti8 Si12 O48\n1.0\n-5.938786 5.938786 5.938786\n5.938786 -5.938786 5.938786\n5.938786 5.938786 -5.938786\nMg Ti Si O\n12 8 12 48\ndirect\n0.250000 0.375000 0.125000 Mg\n0.750000 0.125000 0.375000 Mg\n0.375000 0.125000 0.250000 Mg\n0.125000 0.375000 0.750000 Mg\n0.250000 0.875000 0.625000 Mg\n0.125000 0.250000 0.375000 Mg\n0.625000 0.250000 0.875000 Mg\n0.750000 0.625000 0.875000 Mg\n0.875000 0.750000 0.625000 Mg\n0.875000 0.625000 0.250000 Mg\n0.625000 0.875000 0.750000 Mg\n0.375000 0.750000 0.125000 Mg\n0.500000 0.000000 0.000000 Ti\n0.500000 0.500000 0.000000 Ti\n0.000000 0.500000 0.500000 Ti\n0.000000 0.000000 0.500000 Ti\n0.500000 0.500000 0.500000 Ti\n0.000000 0.500000 0.000000 Ti\n0.500000 0.000000 0.500000 Ti\n0.000000 0.000000 0.000000 Ti\n0.125000 0.750000 0.875000 Si\n0.875000 0.250000 0.125000 Si\n0.750000 0.375000 0.625000 Si\n0.125000 0.875000 0.250000 Si\n0.250000 0.125000 0.875000 Si\n0.375000 0.625000 0.750000 Si\n0.375000 0.250000 0.625000 Si\n0.875000 0.125000 0.750000 Si\n0.625000 0.375000 0.250000 Si\n0.750000 0.875000 0.125000 Si\n0.250000 0.625000 0.375000 Si\n0.625000 0.750000 0.375000 Si\n0.589190 0.895626 0.375509 O\n0.375509 0.589190 0.895626 O\n0.286319 0.306436 0.910810 O\n0.479883 0.604374 0.193564 O\n0.306436 0.895626 0.020117 O\n0.124491 0.020117 0.213681 O\n0.375509 0.286319 0.479883 O\n0.895626 0.375509 0.589190 O\n0.193564 0.213681 0.589190 O\n0.479883 0.375509 0.286319 O\n0.895626 0.020117 0.306436 O\n0.604374 0.910810 0.124491 O\n0.910810 0.124491 0.604374 O\n0.286319 0.479883 0.375509 O\n0.589190 0.193564 0.213681 O\n0.213681 0.589190 0.193564 O\n0.020117 0.306436 0.895626 O\n0.910810 0.286319 0.306436 O\n0.020117 0.213681 0.124491 O\n0.806436 0.786319 0.410810 O\n0.193564 0.479883 0.604374 O\n0.604374 0.193564 0.479883 O\n0.213681 0.124491 0.020117 O\n0.124491 0.604374 0.910810 O\n0.410810 0.104374 0.624491 O\n0.624491 0.410810 0.104374 O\n0.713681 0.693564 0.089190 O\n0.520117 0.395626 0.806436 O\n0.693564 0.104374 0.979883 O\n0.875509 0.979883 0.786319 O\n0.624491 0.713681 0.520117 O\n0.104374 0.624491 0.410810 O\n0.875509 0.395626 0.089190 O\n0.786319 0.875509 0.979883 O\n0.395626 0.806436 0.520117 O\n0.693564 0.089190 0.713681 O\n0.806436 0.520117 0.395626 O\n0.979883 0.786319 0.875509 O\n0.089190 0.713681 0.693564 O\n0.979883 0.693564 0.104374 O\n0.786319 0.410810 0.806436 O\n0.410810 0.806436 0.786319 O\n0.713681 0.520117 0.624491 O\n0.089190 0.875509 0.395626 O\n0.395626 0.089190 0.875509 O\n0.104374 0.979883 0.693564 O\n0.520117 0.624491 0.713681 O\n0.306436 0.910810 0.286319 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Mg",
"Ti",
"Si",
"O"
],
"chemical_system": "Mg-O-Si-Ti",
"density": 3.5270922248075816,
"density_atomic": 0.0954853990614625,
"volume": 837.8244295602223,
"volume_molar": 6.3068708087229535,
"formula_full": "Mg12 Ti8 Si12 O48",
"formula_reduced": "Mg3Ti2(SiO4)3",
"formula_anonymous": "A2B3C3D12",
"energy": -635.43066268,
"energy_per_atom": -7.9428832835,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -602.45466268,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9997064,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:34.227000Z",
"spacegroup": 230
},
{
"id": "mp-1034741",
"created_at": "2022-09-04T14:42:24.744674Z",
"structure_string": "Ba1 Mg14 Si1 O16\n1.0\n8.900210 0.000000 0.000000\n0.000000 8.644180 0.000000\n0.000000 -0.000000 4.561400\nBa Mg Si O\n1 14 1 16\ndirect\n-0.000000 0.500000 -0.000000 Ba\n0.500000 -0.000000 -0.000000 Mg\n0.500000 0.500000 -0.000000 Mg\n-0.000000 0.236886 0.500000 Mg\n-0.000000 0.763114 0.500000 Mg\n0.500000 0.247670 0.500000 Mg\n0.500000 0.752330 0.500000 Mg\n0.255187 -0.000000 0.500000 Mg\n0.265997 0.500000 0.500000 Mg\n0.744813 -0.000000 0.500000 Mg\n0.734003 0.500000 0.500000 Mg\n0.265378 0.242363 0.000000 Mg\n0.265378 0.757637 -0.000000 Mg\n0.734622 0.242363 0.000000 Mg\n0.734622 0.757637 -0.000000 Mg\n-0.000000 -0.000000 -0.000000 Si\n0.269703 -0.000000 -0.000000 O\n0.280254 0.500000 -0.000000 O\n0.730297 -0.000000 0.000000 O\n0.719746 0.500000 0.000000 O\n0.250200 0.249730 0.500000 O\n0.250200 0.750270 0.500000 O\n0.749800 0.249730 0.500000 O\n0.749800 0.750270 0.500000 O\n-0.000000 -0.000000 0.500000 O\n-0.000000 0.500000 0.500000 O\n0.500000 -0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n-0.000000 0.215237 0.000000 O\n-0.000000 0.784763 -0.000000 O\n0.500000 0.246665 0.000000 O\n0.500000 0.753335 -0.000000 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Ba",
"Mg",
"Si",
"O"
],
"chemical_system": "Ba-Mg-O-Si",
"density": 3.604088007943716,
"density_atomic": 0.09118591585554629,
"volume": 350.9313878109569,
"volume_molar": 6.604244420311658,
"formula_full": "Ba1 Mg14 Si1 O16",
"formula_reduced": "BaMg14SiO16",
"formula_anonymous": "ABC14D16",
"energy": -195.35583614,
"energy_per_atom": -6.104869879375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -184.36383614,
"band_gap": 0.2013000000000007,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0255646,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:46.510000Z",
"spacegroup": 47
}
]
}