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=is_gap_direct&page=11553",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_gap_direct&page=11551",
"results": [
{
"id": "mp-23155",
"created_at": "2022-09-04T14:46:23.799344Z",
"structure_string": "Ar1\n1.0\n0.000000 2.820386 2.820386\n2.820386 0.000000 2.820386\n2.820386 2.820386 0.000000\nAr\n1\ndirect\n0.000000 0.000000 0.000000 Ar\n",
"nsites": 1,
"nelements": 1,
"elements": [
"Ar"
],
"chemical_system": "Ar",
"density": 1.4783882163665782,
"density_atomic": 0.02228662746560924,
"volume": 44.86995627952735,
"volume_molar": 27.021319261035963,
"formula_full": "Ar1",
"formula_reduced": "Ar",
"formula_anonymous": "A",
"energy": -0.06880822,
"energy_per_atom": -0.06880822,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -0.06880822,
"band_gap": 8.5132,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:36.260000Z",
"spacegroup": 225
},
{
"id": "mp-7523",
"created_at": "2022-09-04T14:46:54.009526Z",
"structure_string": "Th2 Te1 N2\n1.0\n-2.054330 2.054330 6.584452\n2.054330 -2.054330 6.584452\n2.054330 2.054330 -6.584452\nTh Te N\n2 1 2\ndirect\n0.336663 0.336663 0.000000 Th\n0.663337 0.663337 0.000000 Th\n0.000000 0.000000 0.000000 Te\n0.250000 0.750000 0.500000 N\n0.750000 0.250000 0.500000 N\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Th",
"Te",
"N"
],
"chemical_system": "N-Te-Th",
"density": 9.25770217041685,
"density_atomic": 0.04498315995700088,
"volume": 111.15270703035243,
"volume_molar": 13.387544951836478,
"formula_full": "Th2 Te1 N2",
"formula_reduced": "Th2TeN2",
"formula_anonymous": "AB2C2",
"energy": -44.88781881999999,
"energy_per_atom": -8.977563764,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -43.74381882,
"band_gap": 1.4152000000000005,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 3.59e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:43.966000Z",
"spacegroup": 139
},
{
"id": "mp-1024072",
"created_at": "2022-09-04T14:46:23.841758Z",
"structure_string": "Na8 Zn12 S16\n1.0\n6.855495 0.000000 0.000000\n0.000000 7.765590 0.000000\n0.000000 0.000000 14.131416\nNa Zn S\n8 12 16\ndirect\n0.037289 0.615257 0.101014 Na\n0.537289 0.384743 0.398986 Na\n0.962711 0.884743 0.601014 Na\n0.462711 0.115257 0.898986 Na\n0.962711 0.384743 0.898986 Na\n0.462711 0.615257 0.601014 Na\n0.037289 0.115257 0.398986 Na\n0.537289 0.884743 0.101014 Na\n0.215435 0.842164 0.798042 Zn\n0.715435 0.157836 0.701958 Zn\n0.784565 0.657836 0.298042 Zn\n0.284565 0.342164 0.201958 Zn\n0.784565 0.157836 0.201958 Zn\n0.284565 0.842164 0.298042 Zn\n0.215435 0.342164 0.701958 Zn\n0.715435 0.657836 0.798042 Zn\n0.000000 0.000000 0.000000 Zn\n0.500000 0.000000 0.500000 Zn\n0.000000 0.500000 0.500000 Zn\n0.500000 0.500000 0.000000 Zn\n0.746085 0.665907 0.964603 S\n0.246085 0.334093 0.535397 S\n0.253915 0.834093 0.464603 S\n0.753915 0.165907 0.035397 S\n0.253915 0.334093 0.035397 S\n0.753915 0.665907 0.464603 S\n0.746085 0.165907 0.535397 S\n0.246085 0.834093 0.964603 S\n0.964047 0.883964 0.231144 S\n0.464047 0.116036 0.268856 S\n0.035953 0.616036 0.731144 S\n0.535953 0.383964 0.768856 S\n0.035953 0.116036 0.768856 S\n0.535953 0.883964 0.731144 S\n0.964047 0.383964 0.268856 S\n0.464047 0.616036 0.231144 S\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Na",
"Zn",
"S"
],
"chemical_system": "Na-S-Zn",
"density": 3.27083863692744,
"density_atomic": 0.047852380089103225,
"volume": 752.3136766231152,
"volume_molar": 12.584830156382003,
"formula_full": "Na8 Zn12 S16",
"formula_reduced": "Na2Zn3S4",
"formula_anonymous": "A2B3C4",
"energy": -129.76795006,
"energy_per_atom": -3.6046652794444447,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -121.71995006,
"band_gap": 2.2614,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 6.41e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:34.812000Z",
"spacegroup": 61
},
{
"id": "mp-559928",
"created_at": "2022-09-04T14:46:20.740400Z",
"structure_string": "Si6 O12\n1.0\n4.605502 -7.976963 0.000000\n4.605502 7.976963 0.000000\n0.000000 0.000000 5.254573\nSi O\n6 12\ndirect\n0.883051 0.441526 0.250000 Si\n0.441526 0.883051 0.750000 Si\n0.441526 0.558474 0.750000 Si\n0.116949 0.558474 0.750000 Si\n0.558474 0.441526 0.250000 Si\n0.558474 0.116949 0.250000 Si\n0.762629 0.237371 0.250000 O\n0.237371 0.762629 0.750000 O\n0.500000 0.000000 0.000000 O\n0.000000 0.500000 0.500000 O\n0.525258 0.762629 0.750000 O\n0.474742 0.237371 0.250000 O\n0.762629 0.525258 0.250000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n0.237371 0.474742 0.750000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.500000 0.000000 O\n",
"nsites": 18,
"nelements": 2,
"elements": [
"Si",
"O"
],
"chemical_system": "O-Si",
"density": 1.5505271501710527,
"density_atomic": 0.04662195991511214,
"volume": 386.0841550371082,
"volume_molar": 12.916961815772938,
"formula_full": "Si6 O12",
"formula_reduced": "SiO2",
"formula_anonymous": "AB2",
"energy": -150.26699137,
"energy_per_atom": -8.348166187222223,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -142.02299137,
"band_gap": 5.4895,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0002129,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:24.544000Z",
"spacegroup": 194
},
{
"id": "mp-1520962",
"created_at": "2022-09-04T14:46:27.221341Z",
"structure_string": "Ba4 Y4 Nb4 Sn4 O24\n1.0\n8.436287 0.000000 0.000000\n0.000000 8.490378 0.000000\n0.000000 0.000000 8.442101\nBa Y Nb Sn O\n4 4 4 4 24\ndirect\n-0.000000 -0.000000 0.000000 Ba\n0.500000 0.500000 0.500000 Ba\n0.500000 0.000000 0.500000 Ba\n0.500000 0.500000 0.000000 Ba\n0.244704 0.249610 0.249293 Y\n0.755296 0.750390 0.249293 Y\n0.755296 0.249610 0.750707 Y\n0.244704 0.750390 0.750707 Y\n0.751576 0.751006 0.747762 Nb\n0.248424 0.248994 0.747762 Nb\n0.248424 0.751006 0.252238 Nb\n0.751576 0.248994 0.252238 Nb\n-0.000000 0.500000 0.500000 Sn\n0.500000 0.000000 0.000000 Sn\n-0.000000 0.500000 0.000000 Sn\n-0.000000 -0.000000 0.500000 Sn\n0.984950 0.202233 0.284320 O\n0.015050 0.797767 0.284320 O\n0.015050 0.202233 0.715681 O\n0.984950 0.797767 0.715681 O\n0.283994 0.985233 0.208607 O\n0.283994 0.014767 0.791393 O\n0.716006 0.014767 0.208607 O\n0.716006 0.985233 0.791393 O\n0.209456 0.288075 0.984225 O\n0.790544 0.288075 0.015775 O\n0.209456 0.711925 0.015775 O\n0.790544 0.711925 0.984225 O\n0.514130 0.278944 0.230436 O\n0.485870 0.721056 0.230436 O\n0.485870 0.278944 0.769564 O\n0.514130 0.721056 0.769564 O\n0.216035 0.514141 0.286438 O\n0.216035 0.485859 0.713562 O\n0.783965 0.485859 0.286438 O\n0.783965 0.514141 0.713562 O\n0.277209 0.225678 0.513311 O\n0.722791 0.225678 0.486689 O\n0.277209 0.774322 0.486689 O\n0.722791 0.774322 0.513311 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
"Ba",
"Y",
"Nb",
"Sn",
"O"
],
"chemical_system": "Ba-Nb-O-Sn-Y",
"density": 5.864025704283181,
"density_atomic": 0.06615018694384593,
"volume": 604.6846100972549,
"volume_molar": 9.103739593528466,
"formula_full": "Ba4 Y4 Nb4 Sn4 O24",
"formula_reduced": "BaYNbSnO6",
"formula_anonymous": "ABCDE6",
"energy": -328.79577839,
"energy_per_atom": -8.21989445975,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -312.30777839,
"band_gap": 2.0256000000000003,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:39.944000Z",
"spacegroup": 16
},
{
"id": "mp-557076",
"created_at": "2022-09-04T14:46:24.454371Z",
"structure_string": "Si12 O24\n1.0\n10.135915 -4.027404 0.000000\n10.135915 4.027404 0.000000\n8.535666 0.000000 6.789636\nSi O\n12 24\ndirect\n0.958975 0.049299 0.639336 Si\n0.541025 0.860664 0.450701 Si\n0.549299 0.458975 0.139336 Si\n0.860664 0.450701 0.541025 Si\n0.360664 0.041025 0.950701 Si\n0.049299 0.639336 0.958975 Si\n0.041025 0.950701 0.360664 Si\n0.450701 0.541025 0.860664 Si\n0.458975 0.139336 0.549299 Si\n0.139336 0.549299 0.458975 Si\n0.639336 0.958975 0.049299 Si\n0.950701 0.360664 0.041025 Si\n0.823050 0.747973 0.096355 O\n0.903645 0.176950 0.252027 O\n0.000000 0.000000 0.500000 O\n0.403645 0.752027 0.676950 O\n0.247973 0.323050 0.596355 O\n0.596355 0.247973 0.323050 O\n0.752027 0.676950 0.403645 O\n0.176950 0.252027 0.903645 O\n0.096355 0.823050 0.747973 O\n0.994056 0.250000 0.505944 O\n0.505944 0.994056 0.250000 O\n0.500000 0.500000 0.000000 O\n0.005944 0.750000 0.494056 O\n0.676950 0.403645 0.752027 O\n0.494056 0.005944 0.750000 O\n0.250000 0.505944 0.994056 O\n0.500000 0.000000 0.000000 O\n0.750000 0.494056 0.005944 O\n0.252027 0.903645 0.176950 O\n0.500000 0.000000 0.500000 O\n0.747973 0.096355 0.823050 O\n0.000000 0.500000 0.000000 O\n0.000000 0.500000 0.500000 O\n0.323050 0.596355 0.247973 O\n",
"nsites": 36,
"nelements": 2,
"elements": [
"Si",
"O"
],
"chemical_system": "O-Si",
"density": 2.1598654872851792,
"density_atomic": 0.06494382388540243,
"volume": 554.3252282699633,
"volume_molar": 9.27284597628014,
"formula_full": "Si12 O24",
"formula_reduced": "SiO2",
"formula_anonymous": "AB2",
"energy": -291.20920588,
"energy_per_atom": -8.089144607777778,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -274.72120588,
"band_gap": 4.0358,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0011769,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:36.308000Z",
"spacegroup": 167
},
{
"id": "mp-1034524",
"created_at": "2022-09-04T14:46:27.817430Z",
"structure_string": "Sr1 Mg14 Cr1 O16\n1.0\n8.631383 0.000000 0.000000\n0.000000 8.631383 0.000000\n0.000000 0.000000 4.461355\nSr Mg Cr O\n1 14 1 16\ndirect\n0.000000 0.000000 0.000000 Sr\n0.000000 0.500000 0.000000 Mg\n0.500000 0.000000 0.000000 Mg\n0.000000 0.259405 0.500000 Mg\n0.000000 0.740595 0.500000 Mg\n0.500000 0.252066 0.500000 Mg\n0.500000 0.747934 0.500000 Mg\n0.259405 0.000000 0.500000 Mg\n0.252066 0.500000 0.500000 Mg\n0.740595 0.000000 0.500000 Mg\n0.747934 0.500000 0.500000 Mg\n0.254932 0.254932 0.000000 Mg\n0.254932 0.745068 0.000000 Mg\n0.745068 0.254932 0.000000 Mg\n0.745068 0.745068 0.000000 Mg\n0.500000 0.500000 0.000000 Cr\n0.271462 0.000000 0.000000 O\n0.250677 0.500000 0.000000 O\n0.728538 0.000000 0.000000 O\n0.749323 0.500000 0.000000 O\n0.250248 0.250248 0.500000 O\n0.250248 0.749752 0.500000 O\n0.749752 0.250248 0.500000 O\n0.749752 0.749752 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 0.271462 0.000000 O\n0.000000 0.728538 0.000000 O\n0.500000 0.250677 0.000000 O\n0.500000 0.749323 0.000000 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Sr",
"Mg",
"Cr",
"O"
],
"chemical_system": "Cr-Mg-O-Sr",
"density": 3.676431455012826,
"density_atomic": 0.09627697136345005,
"volume": 332.3743938641205,
"volume_molar": 6.2550168277169185,
"formula_full": "Sr1 Mg14 Cr1 O16",
"formula_reduced": "SrMg14CrO16",
"formula_anonymous": "ABC14D16",
"energy": -205.06905101,
"energy_per_atom": -6.4084078440625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -192.07805101,
"band_gap": 3.0119000000000007,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 3.999995,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:40.244000Z",
"spacegroup": 123
},
{
"id": "mp-1227253",
"created_at": "2022-09-04T14:46:18.370376Z",
"structure_string": "Ca1 U3 Ti8 O24\n1.0\n7.504740 0.000000 0.000000\n-0.662230 7.829869 0.000000\n-3.103811 -1.580386 7.707016\nCa U Ti O\n1 3 8 24\ndirect\n0.000000 0.000000 0.000000 Ca\n0.750223 0.248406 0.251001 U\n0.500000 0.500000 0.500000 U\n0.249777 0.751594 0.748999 U\n0.935076 0.321987 0.720183 Ti\n0.177801 0.077771 0.458727 Ti\n0.683331 0.577419 0.966623 Ti\n0.428806 0.827351 0.208884 Ti\n0.064924 0.678013 0.279817 Ti\n0.316669 0.422581 0.033377 Ti\n0.822199 0.922229 0.541273 Ti\n0.571194 0.172649 0.791116 Ti\n0.750091 0.406855 0.812196 O\n0.002737 0.154929 0.569068 O\n0.506556 0.655562 0.067246 O\n0.256185 0.906488 0.317680 O\n0.249909 0.593145 0.187804 O\n0.493444 0.344438 0.932754 O\n0.997263 0.845071 0.430932 O\n0.743815 0.093512 0.682320 O\n0.146070 0.513001 0.805344 O\n0.394945 0.258253 0.556740 O\n0.895460 0.744602 0.064891 O\n0.646269 0.007252 0.306750 O\n0.853930 0.486999 0.194656 O\n0.104540 0.255398 0.935109 O\n0.605055 0.741747 0.443260 O\n0.353731 0.992748 0.693250 O\n0.782974 0.405157 0.508861 O\n0.030548 0.166758 0.273426 O\n0.531233 0.659252 0.761700 O\n0.295340 0.900896 0.007827 O\n0.217026 0.594843 0.491139 O\n0.468767 0.340748 0.238300 O\n0.969452 0.833242 0.726574 O\n0.704660 0.099104 0.992173 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
"Ca",
"U",
"Ti",
"O"
],
"chemical_system": "Ca-O-Ti-U",
"density": 5.577332719458496,
"density_atomic": 0.07949248861420191,
"volume": 452.8729774044127,
"volume_molar": 7.575735600915758,
"formula_full": "Ca1 U3 Ti8 O24",
"formula_reduced": "CaU3Ti8O24",
"formula_anonymous": "AB3C8D24",
"energy": -346.76057013,
"energy_per_atom": -9.632238059166667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -330.27257013,
"band_gap": 0.0593000000000003,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 3.9996249,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:29.256000Z",
"spacegroup": 2
},
{
"id": "mp-771487",
"created_at": "2022-09-04T14:46:20.853253Z",
"structure_string": "Na10 Mn4 P2 C8 O32\n1.0\n0.000000 7.075286 7.193400\n7.010207 0.000000 7.193400\n7.010207 7.075286 0.000000\nNa Mn P C O\n10 4 2 8 32\ndirect\n0.794819 0.794819 0.205181 Na\n0.791007 0.208993 0.791007 Na\n0.791365 0.208635 0.208635 Na\n0.542815 0.542815 0.957185 Na\n0.208635 0.791365 0.791365 Na\n0.539718 0.960282 0.960282 Na\n0.205181 0.205181 0.794819 Na\n0.208993 0.791007 0.208993 Na\n0.960282 0.539718 0.539718 Na\n0.957185 0.957185 0.542815 Na\n0.370327 0.376566 0.875836 Mn\n0.377271 0.875836 0.376566 Mn\n0.376566 0.370327 0.377271 Mn\n0.875836 0.377271 0.370327 Mn\n0.750000 0.750000 0.750000 P\n0.000000 0.000000 0.000000 P\n0.591103 0.593189 0.587798 C\n0.523536 0.163643 0.152925 C\n0.152925 0.159895 0.523536 C\n0.163643 0.523536 0.159895 C\n0.587798 0.227911 0.591103 C\n0.593189 0.591103 0.227911 C\n0.227911 0.587798 0.593189 C\n0.159895 0.152925 0.163643 C\n0.734708 0.476487 0.566300 O\n0.529562 0.023152 0.174729 O\n0.567766 0.726349 0.467150 O\n0.521519 0.279998 0.012156 O\n0.479014 0.573160 0.728673 O\n0.812074 0.561025 0.808371 O\n0.818529 0.808371 0.561025 O\n0.526258 0.190165 0.266112 O\n0.190165 0.526258 0.017465 O\n0.266112 0.017465 0.526258 O\n0.808371 0.818529 0.812074 O\n0.561025 0.812074 0.818529 O\n0.573160 0.479014 0.219153 O\n0.728673 0.219153 0.479014 O\n0.279998 0.521519 0.186327 O\n0.012156 0.186327 0.521519 O\n0.726349 0.567766 0.238735 O\n0.467150 0.238735 0.567766 O\n0.174729 0.272556 0.529562 O\n0.023152 0.529562 0.272556 O\n0.190000 0.933860 0.938691 O\n0.937449 0.938691 0.933860 O\n0.476487 0.734708 0.222505 O\n0.566300 0.222505 0.734708 O\n0.222505 0.566300 0.476487 O\n0.938691 0.937449 0.190000 O\n0.933860 0.190000 0.937449 O\n0.272556 0.174729 0.023152 O\n0.238735 0.467150 0.726349 O\n0.186327 0.012156 0.279998 O\n0.219153 0.728673 0.573160 O\n0.017465 0.266112 0.190165 O\n",
"nsites": 56,
"nelements": 5,
"elements": [
"Na",
"Mn",
"P",
"C",
"O"
],
"chemical_system": "C-Mn-Na-O-P",
"density": 2.6055396426801463,
"density_atomic": 0.07847819014224057,
"volume": 713.5740502998453,
"volume_molar": 7.673648881408909,
"formula_full": "Na10 Mn4 P2 C8 O32",
"formula_reduced": "Na5Mn2P(CO4)4",
"formula_anonymous": "AB2C4D5E16",
"energy": -408.97132111,
"energy_per_atom": -7.303059305535714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -380.31532111,
"band_gap": 0.0059,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 18.7448347,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:27.767000Z",
"spacegroup": 22
},
{
"id": "mp-1215026",
"created_at": "2022-09-04T14:46:20.759278Z",
"structure_string": "Ba4 P12 H4 N4 O36\n1.0\n5.712481 0.000000 -4.928186\n-4.538614 0.000000 -12.018026\n0.000000 12.388556 0.000000\nBa P H N O\n4 12 4 4 36\ndirect\n0.732803 0.631026 0.573763 Ba\n0.267197 0.368974 0.426237 Ba\n0.767197 0.868974 0.073763 Ba\n0.232803 0.131026 0.926237 Ba\n0.734820 0.574316 0.150935 P\n0.265180 0.425684 0.849065 P\n0.765180 0.925684 0.650935 P\n0.234820 0.074316 0.349065 P\n0.509050 0.855429 0.335297 P\n0.490950 0.144571 0.664703 P\n0.990950 0.644571 0.835297 P\n0.009050 0.355429 0.164703 P\n0.241270 0.930662 0.160155 P\n0.758730 0.069338 0.839845 P\n0.258730 0.569338 0.660155 P\n0.741270 0.430662 0.339845 P\n0.975045 0.713647 0.370131 H\n0.024955 0.286353 0.629869 H\n0.524955 0.786353 0.870131 H\n0.475045 0.213647 0.129869 H\n0.110949 0.908745 0.596084 N\n0.889051 0.091255 0.403916 N\n0.389051 0.591255 0.096084 N\n0.610949 0.408745 0.903916 N\n0.647426 0.896562 0.279164 O\n0.352574 0.103438 0.720836 O\n0.852574 0.603438 0.779164 O\n0.147426 0.396562 0.220836 O\n0.358645 0.961947 0.403495 O\n0.641355 0.038053 0.596505 O\n0.141355 0.538053 0.903495 O\n0.858645 0.461947 0.096505 O\n0.367560 0.955107 0.076784 O\n0.632440 0.044893 0.923216 O\n0.132440 0.544893 0.576784 O\n0.867560 0.455107 0.423216 O\n0.663564 0.542392 0.261162 O\n0.336436 0.457608 0.738838 O\n0.836436 0.957608 0.761162 O\n0.163564 0.042392 0.238838 O\n0.360415 0.837557 0.245488 O\n0.639585 0.162443 0.754512 O\n0.139585 0.662443 0.745488 O\n0.860415 0.337557 0.254512 O\n0.073490 0.904605 0.124507 O\n0.926510 0.095395 0.875493 O\n0.426510 0.595395 0.624507 O\n0.573490 0.404605 0.375493 O\n0.564142 0.759432 0.409760 O\n0.435858 0.240568 0.590240 O\n0.935858 0.740568 0.909760 O\n0.064142 0.259432 0.090240 O\n0.542264 0.618643 0.076349 O\n0.457736 0.381357 0.923651 O\n0.957736 0.881357 0.576349 O\n0.042264 0.118643 0.423651 O\n0.816836 0.663181 0.153459 O\n0.183164 0.336819 0.846541 O\n0.683164 0.836819 0.653459 O\n0.316836 0.163181 0.346541 O\n",
"nsites": 60,
"nelements": 5,
"elements": [
"Ba",
"P",
"H",
"N",
"O"
],
"chemical_system": "Ba-H-N-O-P",
"density": 2.2929213807479187,
"density_atomic": 0.05321012847128371,
"volume": 1127.6048700461347,
"volume_molar": 11.317658748465552,
"formula_full": "Ba4 P12 H4 N4 O36",
"formula_reduced": "BaP3HNO9",
"formula_anonymous": "ABCD3E9",
"energy": -418.7670679,
"energy_per_atom": -6.979451131666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -393.3190679,
"band_gap": 2.0700000000000003,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 12.000481,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:27.982000Z",
"spacegroup": 14
},
{
"id": "mp-1023943",
"created_at": "2022-09-04T14:46:24.235680Z",
"structure_string": "Te2 W2 Se2\n1.0\n1.718552 -2.976620 0.000000\n1.718552 2.976620 0.000000\n0.000000 0.000000 24.474129\nTe W Se\n2 2 2\ndirect\n0.333333 0.666667 0.527705 Te\n0.333333 0.666667 0.375117 Te\n0.333333 0.666667 0.150433 W\n0.666667 0.333333 0.451419 W\n0.666667 0.333333 0.083281 Se\n0.666667 0.333333 0.217649 Se\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Te",
"W",
"Se"
],
"chemical_system": "Se-Te-W",
"density": 5.178042236733031,
"density_atomic": 0.023962268869063295,
"volume": 250.39365148541316,
"volume_molar": 25.131763577592352,
"formula_full": "Te2 W2 Se2",
"formula_reduced": "TeWSe",
"formula_anonymous": "ABC",
"energy": -42.71114114,
"energy_per_atom": -7.118523523333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -40.92314114,
"band_gap": 0.4851000000000001,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0018948,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:32.499000Z",
"spacegroup": 156
},
{
"id": "mp-8957",
"created_at": "2022-09-04T14:46:20.778635Z",
"structure_string": "Na10 Ta2 O10\n1.0\n5.178801 3.176509 0.000000\n-5.178801 3.176509 0.000000\n0.000000 2.890715 9.705451\nNa Ta O\n10 2 10\ndirect\n0.322166 0.005154 0.922373 Na\n0.994846 0.677834 0.577627 Na\n0.444037 0.215325 0.550231 Na\n0.784675 0.555963 0.949769 Na\n0.555963 0.784675 0.449769 Na\n0.215325 0.444037 0.050231 Na\n0.668585 0.331415 0.250000 Na\n0.331415 0.668585 0.750000 Na\n0.005154 0.322166 0.422373 Na\n0.677834 0.994846 0.077627 Na\n0.092790 0.907210 0.250000 Ta\n0.907210 0.092790 0.750000 Ta\n0.908186 0.091814 0.250000 O\n0.091814 0.908186 0.750000 O\n0.303803 0.960190 0.380862 O\n0.039810 0.696197 0.119138 O\n0.401976 0.188284 0.105168 O\n0.811716 0.598024 0.394832 O\n0.598024 0.811716 0.894832 O\n0.188284 0.401976 0.605168 O\n0.696197 0.039810 0.619138 O\n0.960190 0.303803 0.880862 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Na",
"Ta",
"O"
],
"chemical_system": "Na-O-Ta",
"density": 3.9094813013513363,
"density_atomic": 0.06889657782223635,
"volume": 319.31919836081477,
"volume_molar": 8.740841635905399,
"formula_full": "Na10 Ta2 O10",
"formula_reduced": "Na5TaO5",
"formula_anonymous": "AB5C5",
"energy": -137.64836616,
"energy_per_atom": -6.256743916363636,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -130.77836616,
"band_gap": 2.538,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.000724,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:25.074000Z",
"spacegroup": 15
}
]
}