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=total_magnetization&page=16",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=total_magnetization&page=14",
"results": [
{
"id": "mp-626785",
"created_at": "2022-09-04T14:42:11.556697Z",
"structure_string": "K2 H2 O2\n1.0\n2.006672 -5.447890 0.000000\n2.006672 5.447890 0.000000\n0.000000 0.000000 3.936683\nK H O\n2 2 2\ndirect\n0.643043 0.356957 0.237191 K\n0.356957 0.643043 0.737191 K\n0.960984 0.039016 0.101659 H\n0.039016 0.960984 0.601659 H\n0.889803 0.110197 0.255735 O\n0.110197 0.889803 0.755735 O\n",
"nsites": 6,
"nelements": 3,
"elements": [
"K",
"H",
"O"
],
"chemical_system": "H-K-O",
"density": 2.1648133256954893,
"density_atomic": 0.0697085564176821,
"volume": 86.07264743870172,
"volume_molar": 8.639026641028588,
"formula_full": "K2 H2 O2",
"formula_reduced": "KHO",
"formula_anonymous": "ABC",
"energy": -28.22500599,
"energy_per_atom": -4.704167665,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -26.85100599,
"band_gap": 3.6766,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:46.563000Z",
"spacegroup": 36
},
{
"id": "mp-1113433",
"created_at": "2022-09-04T14:42:20.295276Z",
"structure_string": "Na3 Sc1 F6\n1.0\n0.000000 4.215315 4.215315\n4.215315 0.000000 4.215315\n4.215315 4.215315 0.000000\nNa Sc F\n3 1 6\ndirect\n0.750000 0.750000 0.750000 Na\n0.250000 0.250000 0.250000 Na\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Sc\n0.760996 0.239004 0.239004 F\n0.239004 0.239004 0.760996 F\n0.239004 0.760996 0.760996 F\n0.239004 0.760996 0.239004 F\n0.760996 0.239004 0.760996 F\n0.760996 0.760996 0.239004 F\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Na",
"Sc",
"F"
],
"chemical_system": "F-Na-Sc",
"density": 2.526405897866335,
"density_atomic": 0.06675440089669686,
"volume": 149.80285742471278,
"volume_molar": 9.021338936618314,
"formula_full": "Na3 Sc1 F6",
"formula_reduced": "Na3ScF6",
"formula_anonymous": "AB3C6",
"energy": -55.97712749,
"energy_per_atom": -5.597712749,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -53.20512749000001,
"band_gap": 5.591200000000001,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:37.530000Z",
"spacegroup": 225
},
{
"id": "mp-721144",
"created_at": "2022-09-04T14:42:09.706407Z",
"structure_string": "Na8 P4 H40 O34\n1.0\n3.057695 9.706619 0.000000\n-3.057695 9.706619 0.000000\n0.000000 9.526545 16.406806\nNa P H O\n8 4 40 34\ndirect\n0.174909 0.334376 0.596607 Na\n0.665624 0.825091 0.903393 Na\n0.825091 0.665624 0.403393 Na\n0.334376 0.174909 0.096607 Na\n0.649276 0.523870 0.880392 Na\n0.476130 0.350724 0.619608 Na\n0.350724 0.476130 0.119608 Na\n0.523870 0.649276 0.380392 Na\n0.234204 0.474756 0.881882 P\n0.525244 0.765796 0.618118 P\n0.765796 0.525244 0.118118 P\n0.474756 0.234204 0.381882 P\n0.260225 0.558605 0.502188 H\n0.441395 0.739775 0.997812 H\n0.739775 0.441395 0.497812 H\n0.558605 0.260225 0.002188 H\n0.780422 0.788924 0.698672 H\n0.211076 0.219578 0.801328 H\n0.219578 0.211076 0.301328 H\n0.788924 0.780422 0.198672 H\n0.729539 0.801195 0.522765 H\n0.198805 0.270461 0.977235 H\n0.270461 0.198805 0.477235 H\n0.801195 0.729539 0.022765 H\n0.593672 0.778993 0.711418 H\n0.221007 0.406328 0.788582 H\n0.406328 0.221007 0.288582 H\n0.778993 0.593672 0.211418 H\n0.955937 0.792681 0.718677 H\n0.207319 0.044063 0.781323 H\n0.044063 0.207319 0.281323 H\n0.792681 0.955937 0.218677 H\n0.956451 0.837649 0.673289 H\n0.162351 0.043549 0.826711 H\n0.043549 0.162351 0.326711 H\n0.837649 0.956451 0.173289 H\n0.651421 0.441957 0.659049 H\n0.558043 0.348579 0.840951 H\n0.348579 0.558043 0.340951 H\n0.441957 0.651421 0.159049 H\n0.896546 0.140269 0.277257 H\n0.859731 0.103454 0.222743 H\n0.103454 0.859731 0.722743 H\n0.140269 0.896546 0.777257 H\n0.868126 0.965820 0.046118 H\n0.034180 0.131874 0.453882 H\n0.131874 0.034180 0.953882 H\n0.965820 0.868126 0.546118 H\n0.969185 0.296987 0.926266 H\n0.703013 0.030815 0.573734 H\n0.030815 0.703013 0.073734 H\n0.296987 0.969185 0.426266 H\n0.022925 0.977075 0.750000 O\n0.977075 0.022925 0.250000 O\n0.412053 0.456309 0.877021 O\n0.543691 0.587947 0.622979 O\n0.587947 0.543691 0.122979 O\n0.456309 0.412053 0.377021 O\n0.036557 0.807945 0.052173 O\n0.192055 0.963443 0.447827 O\n0.963443 0.192055 0.947827 O\n0.807945 0.036557 0.552173 O\n0.286445 0.454053 0.793932 O\n0.545947 0.713555 0.706068 O\n0.713555 0.545947 0.206068 O\n0.454053 0.286445 0.293932 O\n0.814006 0.427143 0.440908 O\n0.572857 0.185994 0.059092 O\n0.185994 0.572857 0.559092 O\n0.427143 0.814006 0.940908 O\n0.763644 0.668627 0.560615 O\n0.331373 0.236356 0.939385 O\n0.236356 0.331373 0.439385 O\n0.668627 0.763644 0.060615 O\n0.619875 0.872550 0.719265 O\n0.127450 0.380125 0.780735 O\n0.380125 0.127450 0.280735 O\n0.872550 0.619875 0.219265 O\n0.005453 0.320281 0.081485 O\n0.679719 0.994547 0.418515 O\n0.994547 0.679719 0.918515 O\n0.320281 0.005453 0.581485 O\n0.914122 0.517974 0.842685 O\n0.482026 0.085878 0.657315 O\n0.085878 0.482026 0.157315 O\n0.517974 0.914122 0.342685 O\n",
"nsites": 86,
"nelements": 4,
"elements": [
"Na",
"P",
"H",
"O"
],
"chemical_system": "H-Na-O-P",
"density": 1.521078108644294,
"density_atomic": 0.0883043842258002,
"volume": 973.9040791009002,
"volume_molar": 6.819752850097437,
"formula_full": "Na8 P4 H40 O34",
"formula_reduced": "Na4P2H20O17",
"formula_anonymous": "A2B4C17D20",
"energy": -449.58271244,
"energy_per_atom": -5.227705958604651,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -426.22471244,
"band_gap": 3.1095,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:43.157000Z",
"spacegroup": 15
},
{
"id": "mp-1233516",
"created_at": "2022-09-04T14:41:59.883251Z",
"structure_string": "Ca1 Er4 Zr4 O14\n1.0\n3.014246 0.000000 2.126897\n-0.195929 7.583701 13.037865\n-0.195929 0.000000 13.037865\nCa Er Zr O\n1 4 4 14\ndirect\n0.514609 0.000000 0.241798 Ca\n0.017670 0.295937 0.944810 Er\n0.937126 0.000000 0.531200 Er\n0.017670 0.704063 0.536684 Er\n0.016949 0.500000 0.491592 Er\n0.066785 0.000000 0.968497 Zr\n0.981771 0.500000 0.008972 Zr\n0.002974 0.263329 0.485305 Zr\n0.002974 0.736671 0.011964 Zr\n0.256649 0.000000 0.120324 O\n0.235226 0.217241 0.164985 O\n0.227937 0.000000 0.636022 O\n0.244863 0.500000 0.127658 O\n0.267860 0.236694 0.629812 O\n0.267860 0.763306 0.103201 O\n0.737172 0.270741 0.360667 O\n0.758017 0.000000 0.871610 O\n0.766275 0.500000 0.366918 O\n0.752311 0.272609 0.850571 O\n0.752311 0.727391 0.395790 O\n0.235226 0.782759 0.599465 O\n0.720449 0.500000 0.889592 O\n0.737172 0.729259 0.902148 O\n",
"nsites": 23,
"nelements": 4,
"elements": [
"Ca",
"Er",
"Zr",
"O"
],
"chemical_system": "Ca-Er-O-Zr",
"density": 7.156110521100425,
"density_atomic": 0.07636257243001539,
"volume": 301.1946725744342,
"volume_molar": 7.886246584371107,
"formula_full": "Ca1 Er4 Zr4 O14",
"formula_reduced": "CaEr4Zr4O14",
"formula_anonymous": "AB4C4D14",
"energy": -204.36931086,
"energy_per_atom": -8.885622211304348,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -194.75131086,
"band_gap": 0.1917999999999997,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:32.800000Z",
"spacegroup": 25
},
{
"id": "mp-1096927",
"created_at": "2022-09-04T14:42:03.090120Z",
"structure_string": "Cs1 Ca1 Cl3\n1.0\n5.461911 -0.000324 -0.003548\n0.002582 5.462037 0.002731\n0.000571 -0.000279 5.464458\nCs Ca Cl\n1 1 3\ndirect\n0.000654 0.006929 0.002447 Cs\n0.499482 0.511965 0.500546 Ca\n0.999604 0.515483 0.506684 Cl\n0.497665 0.012511 0.499302 Cl\n0.502594 0.513114 0.001022 Cl\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Cs",
"Ca",
"Cl"
],
"chemical_system": "Ca-Cl-Cs",
"density": 2.8453758182718136,
"density_atomic": 0.03067069394949816,
"volume": 163.02206947886197,
"volume_molar": 19.634836987764135,
"formula_full": "Cs1 Ca1 Cl3",
"formula_reduced": "CsCaCl3",
"formula_anonymous": "ABC3",
"energy": -21.65690194,
"energy_per_atom": -4.331380388,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -19.81490194,
"band_gap": 5.3473,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:35.107000Z",
"spacegroup": 99
},
{
"id": "mp-1198259",
"created_at": "2022-09-04T14:42:00.942688Z",
"structure_string": "Si4 P8 H72 C24 Br16\n1.0\n8.814413 0.000000 0.000000\n0.000000 14.179272 0.000000\n0.000000 6.106677 13.997207\nSi P H C Br\n4 8 72 24 16\ndirect\n0.000000 0.000000 0.000000 Si\n0.500000 0.500000 0.000000 Si\n0.500000 0.500000 0.500000 Si\n0.000000 0.000000 0.500000 Si\n0.794413 0.052547 0.076709 P\n0.294413 0.447453 0.923291 P\n0.205587 0.947453 0.923291 P\n0.705587 0.552547 0.076709 P\n0.705269 0.384393 0.582528 P\n0.205269 0.115607 0.417472 P\n0.294731 0.615607 0.417472 P\n0.794731 0.884393 0.582528 P\n0.593897 0.976956 0.190064 H\n0.093897 0.523044 0.809936 H\n0.406103 0.023044 0.809936 H\n0.906103 0.476956 0.190064 H\n0.663766 0.889511 0.140653 H\n0.163766 0.610489 0.859347 H\n0.336234 0.110489 0.859347 H\n0.836234 0.389511 0.140653 H\n0.770482 0.910549 0.230901 H\n0.270482 0.589451 0.769099 H\n0.229518 0.089451 0.769099 H\n0.729518 0.410549 0.230901 H\n0.923532 0.098636 0.193087 H\n0.423532 0.401364 0.806913 H\n0.076468 0.901364 0.806913 H\n0.576468 0.598636 0.193087 H\n0.899392 0.206818 0.080352 H\n0.399392 0.293182 0.919648 H\n0.100608 0.793182 0.919648 H\n0.600608 0.706818 0.080352 H\n0.742444 0.161262 0.160688 H\n0.242444 0.338738 0.839312 H\n0.257556 0.838738 0.839312 H\n0.757556 0.661262 0.160688 H\n0.551915 0.134901 0.035453 H\n0.051915 0.365099 0.964547 H\n0.448085 0.865099 0.964547 H\n0.948085 0.634901 0.035453 H\n0.690753 0.196711 0.944431 H\n0.190753 0.303289 0.055569 H\n0.309247 0.803289 0.055569 H\n0.809247 0.696711 0.944431 H\n0.608016 0.077356 0.954290 H\n0.108016 0.422644 0.045710 H\n0.391984 0.922644 0.045710 H\n0.891984 0.577356 0.954290 H\n0.579055 0.261011 0.720797 H\n0.079055 0.238989 0.279203 H\n0.420945 0.738989 0.279203 H\n0.920945 0.761011 0.720797 H\n0.585504 0.220013 0.624283 H\n0.085504 0.279987 0.375717 H\n0.414496 0.779987 0.375717 H\n0.914496 0.720013 0.624283 H\n0.752261 0.209698 0.695428 H\n0.252261 0.290302 0.304572 H\n0.247739 0.790302 0.304572 H\n0.747739 0.709698 0.695428 H\n0.926483 0.385467 0.674055 H\n0.426483 0.114533 0.325945 H\n0.073517 0.614533 0.325945 H\n0.573517 0.885467 0.674055 H\n0.848623 0.512699 0.612842 H\n0.348623 0.987301 0.387158 H\n0.151377 0.487301 0.387158 H\n0.651377 0.012699 0.612842 H\n0.760365 0.424367 0.719333 H\n0.260365 0.075633 0.280667 H\n0.239635 0.575633 0.280667 H\n0.739635 0.924367 0.719333 H\n0.790058 0.307650 0.475441 H\n0.290058 0.192350 0.524559 H\n0.209942 0.692350 0.524559 H\n0.709942 0.807650 0.475441 H\n0.860657 0.436111 0.441737 H\n0.360657 0.063889 0.558263 H\n0.139343 0.563889 0.558263 H\n0.639343 0.936111 0.441737 H\n0.943156 0.330725 0.541328 H\n0.443156 0.169275 0.458672 H\n0.056844 0.669275 0.458672 H\n0.556844 0.830725 0.541328 H\n0.695778 0.946525 0.168885 C\n0.195778 0.553475 0.831115 C\n0.304222 0.053475 0.831115 C\n0.804222 0.446525 0.168885 C\n0.845646 0.138151 0.133820 C\n0.345646 0.361849 0.866180 C\n0.154354 0.861849 0.866180 C\n0.654354 0.638151 0.133820 C\n0.645814 0.122248 0.993862 C\n0.145814 0.377752 0.006138 C\n0.354186 0.877752 0.006138 C\n0.854186 0.622248 0.993862 C\n0.650134 0.255734 0.664091 C\n0.150134 0.244266 0.335909 C\n0.349866 0.744266 0.335909 C\n0.849866 0.755734 0.664091 C\n0.821777 0.431596 0.654599 C\n0.321777 0.068404 0.345401 C\n0.178223 0.568404 0.345401 C\n0.678223 0.931596 0.654599 C\n0.838186 0.362722 0.501688 C\n0.338186 0.137278 0.498312 C\n0.161814 0.637278 0.498312 C\n0.661814 0.862722 0.501688 C\n0.189552 0.063099 0.079503 Br\n0.689552 0.436901 0.920497 Br\n0.810448 0.936901 0.920497 Br\n0.310448 0.563099 0.079503 Br\n0.988363 0.170410 0.869696 Br\n0.488363 0.329590 0.130304 Br\n0.011637 0.829590 0.130304 Br\n0.511637 0.670410 0.869696 Br\n0.692136 0.623558 0.407604 Br\n0.192136 0.876442 0.592396 Br\n0.307864 0.376442 0.592396 Br\n0.807864 0.123558 0.407604 Br\n0.498353 0.424094 0.382508 Br\n0.998353 0.075906 0.617492 Br\n0.501647 0.575906 0.617492 Br\n0.001647 0.924094 0.382508 Br\n",
"nsites": 124,
"nelements": 5,
"elements": [
"Si",
"P",
"H",
"C",
"Br"
],
"chemical_system": "Br-C-H-P-Si",
"density": 1.8978654030681643,
"density_atomic": 0.07088151161098256,
"volume": 1749.3983576499675,
"volume_molar": 8.496067060549136,
"formula_full": "Si4 P8 H72 C24 Br16",
"formula_reduced": "SiP2H18(C3Br2)2",
"formula_anonymous": "AB2C4D6E18",
"energy": -603.06705914,
"energy_per_atom": -4.863444025322581,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -594.52305914,
"band_gap": 2.746,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:36.220000Z",
"spacegroup": 14
},
{
"id": "mp-1034944",
"created_at": "2022-09-04T14:42:20.055329Z",
"structure_string": "Sr1 Mg14 Zn1 O16\n1.0\n8.694973 0.000000 0.000000\n0.000000 8.612889 -0.000000\n0.000000 -0.000000 4.403217\nSr Mg Zn O\n1 14 1 16\ndirect\n-0.000000 0.500000 -0.000000 Sr\n0.500000 0.000000 -0.000000 Mg\n0.500000 0.500000 -0.000000 Mg\n-0.000000 0.240102 0.500000 Mg\n-0.000000 0.759898 0.500000 Mg\n0.500000 0.248502 0.500000 Mg\n0.500000 0.751498 0.500000 Mg\n0.250889 -0.000000 0.500000 Mg\n0.259430 0.500000 0.500000 Mg\n0.749111 0.000000 0.500000 Mg\n0.740570 0.500000 0.500000 Mg\n0.256583 0.243873 -0.000000 Mg\n0.256583 0.756127 0.000000 Mg\n0.743417 0.243873 -0.000000 Mg\n0.743417 0.756127 0.000000 Mg\n-0.000000 0.000000 -0.000000 Zn\n0.260917 0.000000 -0.000000 O\n0.271192 0.500000 -0.000000 O\n0.739083 0.000000 0.000000 O\n0.728808 0.500000 -0.000000 O\n0.249630 0.249573 0.500000 O\n0.249630 0.750427 0.500000 O\n0.750370 0.249573 0.500000 O\n0.750370 0.750427 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 0.229154 -0.000000 O\n-0.000000 0.770846 0.000000 O\n0.500000 0.246602 -0.000000 O\n0.500000 0.753398 0.000000 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Sr",
"Mg",
"Zn",
"O"
],
"chemical_system": "Mg-O-Sr-Zn",
"density": 3.773214627113488,
"density_atomic": 0.09704268437811446,
"volume": 329.75180154040333,
"volume_molar": 6.205661764812168,
"formula_full": "Sr1 Mg14 Zn1 O16",
"formula_reduced": "SrMg14ZnO16",
"formula_anonymous": "ABC14D16",
"energy": -196.78214373,
"energy_per_atom": -6.1494419915625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -185.79014373,
"band_gap": 3.6441,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:42.990000Z",
"spacegroup": 47
},
{
"id": "mp-19357",
"created_at": "2022-09-04T14:42:01.050452Z",
"structure_string": "La2 Cr2 O6\n1.0\n-0.020707 -0.014712 5.524046\n4.824276 -0.014687 2.691067\n1.573517 4.560465 2.691069\nLa Cr O\n2 2 6\ndirect\n0.750000 0.749999 0.749998 La\n0.250001 0.250001 0.250003 La\n0.999995 0.999997 0.999999 Cr\n0.500005 0.499999 0.500000 Cr\n0.323042 0.176954 0.749992 O\n0.176951 0.750000 0.323049 O\n0.750001 0.323055 0.176946 O\n0.676952 0.823050 0.250012 O\n0.250007 0.676949 0.823048 O\n0.823044 0.249996 0.676952 O\n",
"nsites": 10,
"nelements": 3,
"elements": [
"La",
"Cr",
"O"
],
"chemical_system": "Cr-La-O",
"density": 6.50089230343118,
"density_atomic": 0.08193663922404018,
"volume": 122.04552315914373,
"volume_molar": 7.349753195922034,
"formula_full": "La2 Cr2 O6",
"formula_reduced": "LaCrO3",
"formula_anonymous": "ABC3",
"energy": -90.75784381000004,
"energy_per_atom": -9.075784381000004,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -82.63784381,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:33.547000Z",
"spacegroup": 167
},
{
"id": "mp-14600",
"created_at": "2022-09-04T14:42:11.600412Z",
"structure_string": "Ca8 Al16 O32\n1.0\n8.707147 0.000000 0.000000\n0.000000 8.039566 0.000000\n0.000000 0.906935 10.338081\nCa Al O\n8 16 32\ndirect\n0.717347 0.005016 0.874168 Ca\n0.217347 0.994984 0.625832 Ca\n0.282653 0.994984 0.125832 Ca\n0.782653 0.005016 0.374168 Ca\n0.744060 0.467608 0.855862 Ca\n0.244060 0.532392 0.644138 Ca\n0.255940 0.532392 0.144138 Ca\n0.755940 0.467608 0.355862 Ca\n0.059005 0.775699 0.867874 Al\n0.559005 0.224301 0.632126 Al\n0.940995 0.224301 0.132126 Al\n0.440995 0.775699 0.367874 Al\n0.057258 0.179419 0.861562 Al\n0.557258 0.820581 0.638438 Al\n0.942742 0.820581 0.138438 Al\n0.442742 0.179419 0.361562 Al\n0.902591 0.305013 0.610552 Al\n0.402591 0.694987 0.889448 Al\n0.097409 0.694987 0.389448 Al\n0.597409 0.305013 0.110552 Al\n0.892589 0.706305 0.615616 Al\n0.392589 0.293695 0.884384 Al\n0.107411 0.293695 0.384384 Al\n0.607411 0.706305 0.115616 Al\n0.985554 0.980047 0.831396 O\n0.485554 0.019953 0.668604 O\n0.014446 0.019953 0.168604 O\n0.514446 0.980047 0.331396 O\n0.743853 0.231134 0.707719 O\n0.243853 0.768866 0.792281 O\n0.256147 0.768866 0.292281 O\n0.756147 0.231134 0.207719 O\n0.074331 0.286175 0.703732 O\n0.574331 0.713825 0.796268 O\n0.925669 0.713825 0.296268 O\n0.425669 0.286175 0.203732 O\n0.065791 0.784500 0.538593 O\n0.565791 0.215500 0.961407 O\n0.934209 0.215500 0.461407 O\n0.434209 0.784500 0.038593 O\n0.842653 0.511639 0.561278 O\n0.342653 0.488361 0.938722 O\n0.157347 0.488361 0.438722 O\n0.657347 0.511639 0.061278 O\n0.742986 0.847480 0.571455 O\n0.242986 0.152520 0.928545 O\n0.257014 0.152520 0.428545 O\n0.757014 0.847480 0.071455 O\n0.567680 0.653416 0.282411 O\n0.067680 0.346584 0.217589 O\n0.432320 0.346584 0.717589 O\n0.932320 0.653416 0.782411 O\n0.576809 0.271117 0.462781 O\n0.076809 0.728883 0.037219 O\n0.423191 0.728883 0.537219 O\n0.923191 0.271117 0.962781 O\n",
"nsites": 56,
"nelements": 3,
"elements": [
"Ca",
"Al",
"O"
],
"chemical_system": "Al-Ca-O",
"density": 2.901042280535811,
"density_atomic": 0.07738194026781466,
"volume": 723.6830687649737,
"volume_molar": 7.782359474520413,
"formula_full": "Ca8 Al16 O32",
"formula_reduced": "CaAl2O4",
"formula_anonymous": "AB2C4",
"energy": -427.66945576,
"energy_per_atom": -7.636954567142857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -405.68545576,
"band_gap": 4.3909,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:40.279000Z",
"spacegroup": 14
},
{
"id": "mp-1224734",
"created_at": "2022-09-04T14:42:01.652856Z",
"structure_string": "La40 S58 O2\n1.0\n-7.773012 7.773012 -10.284691\n7.773012 -7.773012 -10.284691\n-7.773012 -7.773012 -10.284691\nLa S O\n40 58 2\ndirect\n0.172536 0.575138 0.844620 La\n0.672536 0.517157 0.402602 La\n0.575467 0.170198 0.346017 La\n0.075467 0.421485 0.594731 La\n0.829802 0.424533 0.153983 La\n0.329802 0.483784 0.594731 La\n0.424862 0.827464 0.655380 La\n0.924862 0.580241 0.402602 La\n0.419759 0.075138 0.097398 La\n0.919759 0.017157 0.655380 La\n0.516216 0.670198 0.905269 La\n0.016216 0.921485 0.153983 La\n0.578515 0.924533 0.905269 La\n0.078515 0.983784 0.346017 La\n0.482843 0.327464 0.097398 La\n0.982843 0.080241 0.844620 La\n0.262823 0.012823 0.474354 La\n0.762823 0.237177 0.750000 La\n0.013591 0.263591 0.972819 La\n0.513591 0.486409 0.250000 La\n0.736409 0.986409 0.527181 La\n0.236409 0.763591 0.250000 La\n0.987177 0.737177 0.025646 La\n0.487177 0.512823 0.750000 La\n0.404095 0.812923 0.385585 La\n0.904095 0.289680 0.408828 La\n0.818053 0.427525 0.872376 La\n0.318053 0.190429 0.609472 La\n0.572475 0.181947 0.627624 La\n0.072475 0.700099 0.609472 La\n0.187077 0.595905 0.114415 La\n0.687077 0.801492 0.408828 La\n0.198508 0.312923 0.091172 La\n0.698508 0.789680 0.114415 La\n0.299901 0.927525 0.890528 La\n0.799901 0.690429 0.627624 La\n0.809571 0.681947 0.890528 La\n0.309571 0.200099 0.872376 La\n0.710320 0.095905 0.091172 La\n0.210320 0.301492 0.385585 La\n0.208380 0.748194 0.888046 S\n0.708380 0.596426 0.539814 S\n0.739440 0.206740 0.393518 S\n0.239440 0.632958 0.467300 S\n0.793260 0.260560 0.106482 S\n0.293260 0.399741 0.467300 S\n0.251806 0.791620 0.611954 S\n0.751806 0.363759 0.539814 S\n0.636241 0.248194 0.960186 S\n0.136241 0.096426 0.611954 S\n0.600259 0.706740 0.032700 S\n0.100259 0.132958 0.106482 S\n0.367042 0.760560 0.032700 S\n0.867042 0.899741 0.393518 S\n0.403574 0.291620 0.960186 S\n0.903574 0.863759 0.888046 S\n0.030161 0.887581 0.589478 S\n0.530161 0.119639 0.857420 S\n0.893078 0.036796 0.082614 S\n0.393078 0.475691 0.143718 S\n0.963204 0.106922 0.417386 S\n0.463204 0.880590 0.143718 S\n0.112419 0.969839 0.910522 S\n0.612419 0.522941 0.857420 S\n0.477059 0.387581 0.642580 S\n0.977059 0.619639 0.910522 S\n0.119410 0.536796 0.356282 S\n0.619410 0.975691 0.417386 S\n0.524309 0.606922 0.356282 S\n0.024309 0.380590 0.082614 S\n0.880361 0.469839 0.642580 S\n0.380361 0.022941 0.589478 S\n0.433656 0.667557 0.584721 S\n0.933656 0.518377 0.233901 S\n0.670072 0.437452 0.080701 S\n0.170072 0.250773 0.767381 S\n0.562548 0.329928 0.419299 S\n0.062548 0.481846 0.767381 S\n0.332443 0.566344 0.915279 S\n0.832443 0.747721 0.233901 S\n0.252279 0.167557 0.266099 S\n0.752279 0.018377 0.915279 S\n0.518154 0.937452 0.732619 S\n0.018154 0.750773 0.419299 S\n0.749227 0.829928 0.732619 S\n0.249227 0.981846 0.080701 S\n0.481623 0.066344 0.266099 S\n0.981623 0.247721 0.584721 S\n0.599356 0.748731 0.654096 S\n0.099356 0.753452 0.149375 S\n0.751269 0.597173 0.149375 S\n0.251269 0.400644 0.845904 S\n0.402827 0.248731 0.350625 S\n0.902827 0.253452 0.845904 S\n0.746548 0.097173 0.654096 S\n0.246548 0.900644 0.350625 S\n0.625000 0.875000 0.250000 S\n0.125000 0.375000 0.250000 S\n0.875000 0.625000 0.750000 O\n0.375000 0.125000 0.750000 O\n",
"nsites": 100,
"nelements": 3,
"elements": [
"La",
"S",
"O"
],
"chemical_system": "La-O-S",
"density": 4.975745131253397,
"density_atomic": 0.04023185749751754,
"volume": 2485.5924190467813,
"volume_molar": 14.968587419488623,
"formula_full": "La40 S58 O2",
"formula_reduced": "La20S29O",
"formula_anonymous": "AB20C29",
"energy": -702.14692493,
"energy_per_atom": -7.0214692493,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -671.59892493,
"band_gap": 1.9439,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:34.144000Z",
"spacegroup": 120
},
{
"id": "mp-5450",
"created_at": "2022-09-04T14:42:09.856646Z",
"structure_string": "K4 Zr2 F12\n1.0\n5.838759 3.333324 0.000000\n-5.838759 3.333324 0.000000\n0.000000 0.004300 7.086586\nK Zr F\n4 2 12\ndirect\n0.360417 0.677157 0.496905 K\n0.322843 0.639583 0.003095 K\n0.639583 0.322843 0.503095 K\n0.677157 0.360417 0.996905 K\n0.046213 0.953787 0.250000 Zr\n0.953787 0.046213 0.750000 Zr\n0.061205 0.864708 0.955604 F\n0.135292 0.938795 0.544396 F\n0.938795 0.135292 0.044396 F\n0.864708 0.061205 0.455604 F\n0.381224 0.999582 0.223538 F\n0.000418 0.618776 0.276462 F\n0.305063 0.274702 0.786428 F\n0.725298 0.694937 0.713572 F\n0.694937 0.725298 0.213572 F\n0.274702 0.305063 0.286428 F\n0.999582 0.381224 0.723538 F\n0.618776 0.000418 0.776462 F\n",
"nsites": 18,
"nelements": 3,
"elements": [
"K",
"Zr",
"F"
],
"chemical_system": "F-K-Zr",
"density": 3.4121702210830778,
"density_atomic": 0.06525403454739555,
"volume": 275.8450128769613,
"volume_molar": 9.228763863828185,
"formula_full": "K4 Zr2 F12",
"formula_reduced": "K2ZrF6",
"formula_anonymous": "AB2C6",
"energy": -110.38844396,
"energy_per_atom": -6.132691331111111,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -104.84444396,
"band_gap": 5.3289,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:38.814000Z",
"spacegroup": 15
},
{
"id": "mp-683990",
"created_at": "2022-09-04T14:42:42.622302Z",
"structure_string": "Na24 Mg8 B40 O80\n1.0\n7.904727 0.000000 0.000000\n0.000000 12.387769 0.000000\n0.000000 0.000000 18.325738\nNa Mg B O\n24 8 40 80\ndirect\n0.169808 0.915370 0.420115 Na\n0.690499 0.647771 0.253250 Na\n0.169808 0.584630 0.920115 Na\n0.830192 0.415370 0.079885 Na\n0.330192 0.415370 0.420115 Na\n0.830192 0.084630 0.579885 Na\n0.708608 0.572515 0.932211 Na\n0.791392 0.072515 0.932211 Na\n0.791392 0.427485 0.432211 Na\n0.809501 0.352229 0.753250 Na\n0.309501 0.147771 0.246750 Na\n0.190499 0.852229 0.746750 Na\n0.291392 0.427485 0.067789 Na\n0.809501 0.147771 0.253250 Na\n0.208608 0.927485 0.067789 Na\n0.669808 0.584630 0.579885 Na\n0.690499 0.852229 0.753250 Na\n0.291392 0.072515 0.567789 Na\n0.669808 0.915370 0.079885 Na\n0.330192 0.084630 0.920115 Na\n0.309501 0.352229 0.746750 Na\n0.190499 0.647771 0.246750 Na\n0.708608 0.927485 0.432211 Na\n0.208608 0.572515 0.567789 Na\n0.915942 0.821798 0.902222 Mg\n0.415942 0.821798 0.597778 Mg\n0.084058 0.178202 0.097778 Mg\n0.415942 0.678202 0.097778 Mg\n0.915942 0.678202 0.402222 Mg\n0.584058 0.321798 0.902222 Mg\n0.584058 0.178202 0.402222 Mg\n0.084058 0.321798 0.597778 Mg\n0.231763 0.172988 0.427498 B\n0.078526 0.653429 0.073410 B\n0.488278 0.475616 0.195969 B\n0.554417 0.349694 0.296029 B\n0.554417 0.150306 0.796029 B\n0.054417 0.150306 0.703971 B\n0.011722 0.975616 0.195969 B\n0.945583 0.849694 0.296029 B\n0.559407 0.282526 0.163931 B\n0.731763 0.327012 0.572502 B\n0.559407 0.217474 0.663931 B\n0.421474 0.346571 0.573410 B\n0.988278 0.024384 0.804031 B\n0.268237 0.672988 0.427498 B\n0.445583 0.650306 0.703971 B\n0.078526 0.846571 0.573410 B\n0.731763 0.172988 0.072502 B\n0.511722 0.975616 0.304031 B\n0.921474 0.346571 0.926590 B\n0.511722 0.524384 0.804031 B\n0.578526 0.846571 0.926590 B\n0.440593 0.717474 0.836069 B\n0.054417 0.349694 0.203971 B\n0.231763 0.327012 0.927498 B\n0.940593 0.717474 0.663931 B\n0.988278 0.475616 0.304031 B\n0.768237 0.672988 0.072502 B\n0.421474 0.153429 0.073410 B\n0.945583 0.650306 0.796029 B\n0.921474 0.153429 0.426590 B\n0.578526 0.653429 0.426590 B\n0.940593 0.782526 0.163931 B\n0.268237 0.827012 0.927498 B\n0.440593 0.782526 0.336069 B\n0.488278 0.024384 0.695969 B\n0.445583 0.849694 0.203971 B\n0.011722 0.524384 0.695969 B\n0.768237 0.827012 0.572502 B\n0.059407 0.282526 0.336069 B\n0.059407 0.217474 0.836069 B\n0.537444 0.398216 0.144684 O\n0.719921 0.257312 0.631934 O\n0.620827 0.851502 0.540795 O\n0.379173 0.351502 0.959205 O\n0.068283 0.231456 0.756176 O\n0.585900 0.719307 0.365129 O\n0.721640 0.616342 0.457842 O\n0.081619 0.376435 0.954391 O\n0.081619 0.123565 0.454391 O\n0.914100 0.219307 0.365129 O\n0.120827 0.648498 0.459205 O\n0.278360 0.383658 0.542158 O\n0.918381 0.623565 0.045609 O\n0.280079 0.742688 0.368066 O\n0.431717 0.731456 0.756176 O\n0.576566 0.331564 0.367878 O\n0.510136 0.454037 0.271377 O\n0.219921 0.242688 0.368066 O\n0.574466 0.428636 0.823557 O\n0.568283 0.231456 0.743824 O\n0.778360 0.116342 0.457842 O\n0.489864 0.954037 0.228623 O\n0.414100 0.219307 0.134871 O\n0.425534 0.928636 0.676443 O\n0.620827 0.648498 0.040795 O\n0.221640 0.616342 0.042158 O\n0.931717 0.731456 0.743824 O\n0.879173 0.351502 0.540795 O\n0.925534 0.928636 0.823557 O\n0.431717 0.768544 0.256176 O\n0.120827 0.851502 0.959205 O\n0.576566 0.168436 0.867878 O\n0.037444 0.101784 0.855316 O\n0.989864 0.545963 0.771377 O\n0.010136 0.045963 0.728623 O\n0.278360 0.116342 0.042158 O\n0.221640 0.883658 0.542158 O\n0.931717 0.768544 0.243824 O\n0.085900 0.780693 0.634871 O\n0.962556 0.898216 0.144684 O\n0.085900 0.719307 0.134871 O\n0.010136 0.454037 0.228623 O\n0.510136 0.045963 0.771377 O\n0.074466 0.071364 0.176443 O\n0.068283 0.268544 0.256176 O\n0.462556 0.601784 0.855316 O\n0.923434 0.668436 0.867878 O\n0.585900 0.780693 0.865129 O\n0.074466 0.428636 0.676443 O\n0.423434 0.831564 0.132122 O\n0.537444 0.101784 0.644684 O\n0.076566 0.168436 0.632122 O\n0.425534 0.571364 0.176443 O\n0.923434 0.831564 0.367878 O\n0.721640 0.883658 0.957842 O\n0.219921 0.257312 0.868066 O\n0.568283 0.268544 0.243824 O\n0.581619 0.123565 0.045609 O\n0.379173 0.148498 0.459205 O\n0.037444 0.398216 0.355316 O\n0.780079 0.742688 0.131934 O\n0.574466 0.071364 0.323557 O\n0.780079 0.757312 0.631934 O\n0.076566 0.331564 0.132122 O\n0.581619 0.376435 0.545609 O\n0.879173 0.148498 0.040795 O\n0.418381 0.876435 0.954391 O\n0.423434 0.668436 0.632122 O\n0.778360 0.383658 0.957842 O\n0.462556 0.898216 0.355316 O\n0.719921 0.242688 0.131934 O\n0.414100 0.280693 0.634871 O\n0.489864 0.545963 0.728623 O\n0.925534 0.571364 0.323557 O\n0.918381 0.876435 0.545609 O\n0.914100 0.280693 0.865129 O\n0.962556 0.601784 0.644684 O\n0.989864 0.954037 0.271377 O\n0.418381 0.623565 0.454391 O\n0.280079 0.757312 0.868066 O\n",
"nsites": 152,
"nelements": 4,
"elements": [
"Na",
"Mg",
"B",
"O"
],
"chemical_system": "B-Mg-Na-O",
"density": 2.2750614751003244,
"density_atomic": 0.08470365306588631,
"volume": 1794.4916718263328,
"volume_molar": 7.109658842359147,
"formula_full": "Na24 Mg8 B40 O80",
"formula_reduced": "Na3Mg(BO2)5",
"formula_anonymous": "AB3C5D10",
"energy": -1126.42291014,
"energy_per_atom": -7.410677040394738,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1071.46291014,
"band_gap": 4.4625,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:57.104000Z",
"spacegroup": 61
}
]
}