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_stable&page=10168",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_stable&page=10166",
"results": [
{
"id": "mp-26083",
"created_at": "2022-09-04T14:40:51.929405Z",
"structure_string": "Li4 Mn6 P8 O28\n1.0\n7.999288 0.000000 0.000000\n0.000000 7.470532 0.000000\n0.000000 3.348741 9.250052\nLi Mn P O\n4 6 8 28\ndirect\n0.580150 0.708809 0.853372 Li\n0.919850 0.708809 0.353372 Li\n0.080150 0.291191 0.646628 Li\n0.419850 0.291191 0.146628 Li\n0.000000 0.000000 0.500000 Mn\n0.622008 0.801749 0.521035 Mn\n0.500000 0.000000 0.000000 Mn\n0.877992 0.801749 0.021035 Mn\n0.122008 0.198251 0.978965 Mn\n0.377992 0.198251 0.478965 Mn\n0.795383 0.116240 0.194704 P\n0.704617 0.116240 0.694704 P\n0.050414 0.398996 0.220572 P\n0.550414 0.601004 0.279428 P\n0.449586 0.398996 0.720572 P\n0.949586 0.601004 0.779428 P\n0.204617 0.883760 0.805296 P\n0.295383 0.883760 0.305296 P\n0.295978 0.011414 0.144091 O\n0.915767 0.034294 0.107923 O\n0.624510 0.155933 0.123757 O\n0.204022 0.011414 0.644091 O\n0.584233 0.034294 0.607923 O\n0.869357 0.317197 0.191981 O\n0.704022 0.988586 0.855909 O\n0.084233 0.965706 0.892077 O\n0.375490 0.844067 0.876243 O\n0.795978 0.988586 0.355909 O\n0.415767 0.965706 0.392077 O\n0.130643 0.682803 0.808019 O\n0.828730 0.622808 0.893562 O\n0.124510 0.844067 0.376243 O\n0.891463 0.720564 0.624803 O\n0.495288 0.604557 0.703647 O\n0.369357 0.682803 0.308019 O\n0.671270 0.622808 0.393562 O\n0.608537 0.720564 0.124803 O\n0.995288 0.395443 0.796353 O\n0.004712 0.604557 0.203647 O\n0.391463 0.279436 0.875197 O\n0.328730 0.377192 0.606438 O\n0.630643 0.317197 0.691981 O\n0.504712 0.395443 0.296353 O\n0.108537 0.279436 0.375197 O\n0.875490 0.155933 0.623757 O\n0.171270 0.377192 0.106438 O\n",
"nsites": 46,
"nelements": 4,
"elements": [
"Li",
"Mn",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P",
"density": 3.1637248877365534,
"density_atomic": 0.08321675833224552,
"volume": 552.7732745409711,
"volume_molar": 7.2366923209822875,
"formula_full": "Li4 Mn6 P8 O28",
"formula_reduced": "Li2Mn3(P2O7)2",
"formula_anonymous": "A2B3C4D14",
"energy": -364.99959222,
"energy_per_atom": -7.934773743913044,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -335.75559222,
"band_gap": 3.7499,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 30.0047404,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:21.065000Z",
"spacegroup": 14
},
{
"id": "mp-1014",
"created_at": "2022-09-04T14:40:51.875841Z",
"structure_string": "Zr4 Mn8\n1.0\n2.465959 -4.271167 0.000000\n2.465959 4.271167 0.000000\n0.000000 0.000000 8.251413\nZr Mn\n4 8\ndirect\n0.333333 0.666667 0.064159 Zr\n0.666667 0.333333 0.564159 Zr\n0.666667 0.333333 0.935841 Zr\n0.333333 0.666667 0.435841 Zr\n0.000000 0.000000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.169522 0.339043 0.750000 Mn\n0.830478 0.169522 0.250000 Mn\n0.830478 0.660957 0.250000 Mn\n0.169522 0.830478 0.750000 Mn\n0.660957 0.830478 0.750000 Mn\n0.339043 0.169522 0.250000 Mn\n",
"nsites": 12,
"nelements": 2,
"elements": [
"Zr",
"Mn"
],
"chemical_system": "Mn-Zr",
"density": 7.684765669087496,
"density_atomic": 0.06903836877873115,
"volume": 173.81638952768643,
"volume_molar": 8.722889701089315,
"formula_full": "Zr4 Mn8",
"formula_reduced": "ZrMn2",
"formula_anonymous": "AB2",
"energy": -109.70767433,
"energy_per_atom": -9.142306194166666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -109.70767433,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.2514615,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:18.021000Z",
"spacegroup": 194
},
{
"id": "mp-1095999",
"created_at": "2022-09-04T14:40:51.879234Z",
"structure_string": "Hf2 Os1 Ru1\n1.0\n-4.584658 5.530597 7.819302\n4.584658 -5.530597 7.819302\n4.584658 5.530597 -7.819302\nHf Os Ru\n2 1 1\ndirect\n0.000000 0.247883 0.247883 Hf\n0.000000 0.752117 0.752117 Hf\n0.000000 0.500000 0.500000 Os\n0.000000 0.000000 0.000000 Ru\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Hf",
"Os",
"Ru"
],
"chemical_system": "Hf-Os-Ru",
"density": 1.3573904351317336,
"density_atomic": 0.005043744227473218,
"volume": 793.0616263632173,
"volume_molar": 119.39821863284554,
"formula_full": "Hf2 Os1 Ru1",
"formula_reduced": "Hf2OsRu",
"formula_anonymous": "ABC2",
"energy": -26.39477985,
"energy_per_atom": -6.5986949625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -26.39477985,
"band_gap": 0.1974,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 5.04e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:15.322000Z",
"spacegroup": 71
},
{
"id": "mp-1212374",
"created_at": "2022-09-04T14:40:51.980322Z",
"structure_string": "K3 Ru1 F12\n1.0\n-0.126300 -0.218758 -6.832642\n-4.487982 -7.773412 -0.566582\n-3.540704 7.226501 0.283291\nK Ru F\n3 1 12\ndirect\n0.500000 0.000000 0.000000 K\n0.000000 0.500000 0.500000 K\n0.000000 0.000000 0.500000 K\n0.000000 0.000000 0.000000 Ru\n0.950210 0.484818 0.804251 F\n0.049790 0.515182 0.195749 F\n0.833948 0.963340 0.174567 F\n0.049790 0.319433 0.804251 F\n0.166052 0.036660 0.825433 F\n0.950210 0.680566 0.195749 F\n0.178071 0.778141 0.824576 F\n0.166052 0.211228 0.174567 F\n0.821929 0.221859 0.175424 F\n0.833948 0.788772 0.825433 F\n0.821929 0.046435 0.824576 F\n0.178071 0.953565 0.175424 F\n",
"nsites": 16,
"nelements": 3,
"elements": [
"K",
"Ru",
"F"
],
"chemical_system": "F-K-Ru",
"density": 1.8134917500419405,
"density_atomic": 0.03914849552734218,
"volume": 408.70025232068605,
"volume_molar": 15.382815300766799,
"formula_full": "K3 Ru1 F12",
"formula_reduced": "K3RuF12",
"formula_anonymous": "AB3C12",
"energy": -66.03610623,
"energy_per_atom": -4.127256639375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -60.49210623,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.9999979,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:20.575000Z",
"spacegroup": 12
},
{
"id": "mp-1218686",
"created_at": "2022-09-04T14:40:51.997865Z",
"structure_string": "Sr4 Ti2 Mn2 O12\n1.0\n3.893268 0.000000 3.893268\n0.000000 3.893268 3.893268\n-3.893268 -3.893268 7.786536\nSr Ti Mn O\n4 2 2 12\ndirect\n0.625000 0.625000 0.125000 Sr\n0.125000 0.125000 0.625000 Sr\n0.875000 0.875000 0.375000 Sr\n0.375000 0.375000 0.875000 Sr\n0.000000 0.000000 0.000000 Ti\n0.500000 0.500000 0.500000 Ti\n0.750000 0.750000 0.750000 Mn\n0.250000 0.250000 0.250000 Mn\n0.373730 0.373730 0.373730 O\n0.873730 0.873730 0.873730 O\n0.126270 0.126270 0.126270 O\n0.626270 0.626270 0.626270 O\n0.126270 0.621190 0.126270 O\n0.626270 0.121190 0.626270 O\n0.373730 0.878810 0.373730 O\n0.873730 0.378810 0.873730 O\n0.621190 0.126270 0.126270 O\n0.121190 0.626270 0.626270 O\n0.878810 0.373730 0.373730 O\n0.378810 0.873730 0.873730 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Sr",
"Ti",
"Mn",
"O"
],
"chemical_system": "Mn-O-Sr-Ti",
"density": 5.262546270601034,
"density_atomic": 0.08472802902503086,
"volume": 236.04939510739095,
"volume_molar": 7.1076134182478174,
"formula_full": "Sr4 Ti2 Mn2 O12",
"formula_reduced": "Sr2TiMnO6",
"formula_anonymous": "ABC2D6",
"energy": -160.81819423000002,
"energy_per_atom": -8.040909711500001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -149.23819423,
"band_gap": 0.9951999999999996,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 1e-07,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:15.517000Z",
"spacegroup": 225
},
{
"id": "mp-1186742",
"created_at": "2022-09-04T14:40:52.005532Z",
"structure_string": "Pr1 Be1 O3\n1.0\n3.680409 0.000000 0.000000\n0.000000 3.680409 0.000000\n0.000000 0.000000 3.680409\nPr Be O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Pr\n0.500000 0.500000 0.500000 Be\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Pr",
"Be",
"O"
],
"chemical_system": "Be-O-Pr",
"density": 6.592440355136668,
"density_atomic": 0.10029557030017631,
"volume": 49.85265037165066,
"volume_molar": 6.004393555942932,
"formula_full": "Pr1 Be1 O3",
"formula_reduced": "PrBeO3",
"formula_anonymous": "ABC3",
"energy": -37.64498607,
"energy_per_atom": -7.528997214,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -35.58398607,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.9998085,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:21.330000Z",
"spacegroup": 221
},
{
"id": "mp-1192119",
"created_at": "2022-09-04T14:40:52.021359Z",
"structure_string": "Mg2 B4 H16\n1.0\n5.649109 0.000000 0.000000\n0.000000 5.649109 0.000000\n0.000000 0.000000 6.040818\nMg B H\n2 4 16\ndirect\n0.500000 0.500000 0.499702 Mg\n0.000000 0.000000 0.999702 Mg\n0.239401 0.760599 0.744097 B\n0.760599 0.239401 0.744097 B\n0.739401 0.739401 0.244097 B\n0.260599 0.260599 0.244097 B\n0.040259 0.699599 0.803006 H\n0.959741 0.300401 0.803006 H\n0.540259 0.800401 0.303006 H\n0.459741 0.199599 0.303006 H\n0.300401 0.959741 0.803006 H\n0.699599 0.040259 0.803006 H\n0.800401 0.540259 0.303006 H\n0.199599 0.459741 0.303006 H\n0.379636 0.620364 0.823450 H\n0.620364 0.379636 0.823450 H\n0.879636 0.879636 0.323450 H\n0.120364 0.120364 0.323450 H\n0.233489 0.766511 0.543891 H\n0.766511 0.233489 0.543891 H\n0.733489 0.733489 0.043891 H\n0.266511 0.266511 0.043891 H\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Mg",
"B",
"H"
],
"chemical_system": "B-H-Mg",
"density": 0.9301241977992818,
"density_atomic": 0.11412138149255768,
"volume": 192.77719663282124,
"volume_molar": 5.27696097018658,
"formula_full": "Mg2 B4 H16",
"formula_reduced": "Mg(BH4)2",
"formula_anonymous": "AB2C8",
"energy": -90.98735495,
"energy_per_atom": -4.135788861363636,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -88.12335495,
"band_gap": 5.6348,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.17e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:10.168000Z",
"spacegroup": 102
},
{
"id": "mp-1199451",
"created_at": "2022-09-04T14:40:52.028037Z",
"structure_string": "B100 S150\n1.0\n16.269749 -0.000000 0.000000\n0.000000 16.269749 0.000000\n-8.134874 -8.134874 15.319036\nB S\n100 150\ndirect\n0.763247 0.381787 0.111325 B\n0.348077 0.229537 0.111325 B\n0.881787 0.848077 0.611325 B\n0.729537 0.263247 0.611325 B\n0.236753 0.618213 0.888675 B\n0.651923 0.770463 0.888675 B\n0.118213 0.151923 0.388675 B\n0.270463 0.736753 0.388675 B\n0.544985 0.298412 0.965031 B\n0.420046 0.166619 0.965031 B\n0.798412 0.920046 0.465031 B\n0.666619 0.044985 0.465031 B\n0.455015 0.701588 0.034969 B\n0.579954 0.833381 0.034969 B\n0.201588 0.079954 0.534969 B\n0.333381 0.955015 0.534969 B\n0.668884 0.446885 0.964610 B\n0.295726 0.017725 0.964610 B\n0.946885 0.795726 0.464610 B\n0.517725 0.168884 0.464610 B\n0.331116 0.553115 0.035390 B\n0.704274 0.982275 0.035390 B\n0.053115 0.204274 0.535390 B\n0.482275 0.831116 0.535390 B\n0.071272 0.642348 0.248227 B\n0.176955 0.105880 0.248227 B\n0.142348 0.676955 0.748227 B\n0.605880 0.571272 0.748227 B\n0.928728 0.357652 0.751773 B\n0.823045 0.894120 0.751773 B\n0.857652 0.323045 0.251773 B\n0.394120 0.428728 0.251773 B\n0.485855 0.095251 0.824027 B\n0.338172 0.228776 0.824027 B\n0.595251 0.838172 0.324027 B\n0.728776 0.985855 0.324027 B\n0.514145 0.904749 0.175973 B\n0.661828 0.771224 0.175973 B\n0.404749 0.161828 0.675973 B\n0.271224 0.014145 0.675973 B\n0.368627 0.673185 0.536972 B\n0.168345 0.363787 0.536972 B\n0.173185 0.668345 0.036972 B\n0.863787 0.868627 0.036972 B\n0.631373 0.326815 0.463028 B\n0.831655 0.636213 0.463028 B\n0.826815 0.331655 0.963028 B\n0.136213 0.131373 0.963028 B\n0.609863 0.234572 0.817003 B\n0.207140 0.082431 0.817003 B\n0.734572 0.707140 0.317003 B\n0.582431 0.109863 0.317003 B\n0.390137 0.765428 0.182997 B\n0.792860 0.917569 0.182997 B\n0.265428 0.292860 0.682997 B\n0.417569 0.890137 0.682997 B\n0.464456 0.368376 0.821932 B\n0.357476 0.953556 0.821932 B\n0.868376 0.857476 0.321932 B\n0.453556 0.964456 0.321932 B\n0.535544 0.631624 0.178068 B\n0.642524 0.046444 0.178068 B\n0.131624 0.142524 0.678068 B\n0.546444 0.035544 0.678068 B\n0.964230 0.481585 0.248922 B\n0.284693 0.267337 0.248922 B\n0.981585 0.784693 0.748922 B\n0.767337 0.464230 0.748922 B\n0.035770 0.518415 0.751078 B\n0.715307 0.732663 0.751078 B\n0.018415 0.215307 0.251078 B\n0.232663 0.535770 0.251078 B\n0.268554 0.518554 0.537108 B\n0.018554 0.768554 0.037108 B\n0.731446 0.481446 0.462892 B\n0.981446 0.231446 0.962892 B\n0.871330 0.544478 0.107399 B\n0.236069 0.062921 0.107399 B\n0.044478 0.736069 0.607399 B\n0.562921 0.371330 0.607399 B\n0.128670 0.455522 0.892601 B\n0.763931 0.937079 0.892601 B\n0.955522 0.263931 0.392601 B\n0.437079 0.628670 0.392601 B\n0.026106 0.435094 0.105850 B\n0.079744 0.170756 0.105850 B\n0.935094 0.579744 0.605850 B\n0.670756 0.526106 0.605850 B\n0.973894 0.564906 0.894150 B\n0.920256 0.829244 0.894150 B\n0.064906 0.420256 0.394150 B\n0.329244 0.473894 0.394150 B\n0.169361 0.579611 0.391885 B\n0.222525 0.312274 0.391885 B\n0.079611 0.722525 0.891885 B\n0.812274 0.669361 0.891885 B\n0.830639 0.420389 0.608115 B\n0.777475 0.687726 0.608115 B\n0.920389 0.277475 0.108115 B\n0.187726 0.330639 0.108115 B\n0.646733 0.409130 0.041296 S\n0.394563 0.132166 0.041296 S\n0.909130 0.894563 0.541296 S\n0.632166 0.146733 0.541296 S\n0.353267 0.590870 0.958704 S\n0.605437 0.867834 0.958704 S\n0.090870 0.105437 0.458704 S\n0.367834 0.853267 0.458704 S\n0.848089 0.504676 0.182314 S\n0.334225 0.177638 0.182314 S\n0.004676 0.834225 0.682314 S\n0.677638 0.348089 0.682314 S\n0.151911 0.495324 0.817686 S\n0.665775 0.822362 0.817686 S\n0.995324 0.165775 0.317686 S\n0.322362 0.651911 0.317686 S\n0.150493 0.539780 0.466742 S\n0.316249 0.426962 0.466742 S\n0.039780 0.816249 0.966742 S\n0.926962 0.650493 0.966742 S\n0.849507 0.460220 0.533258 S\n0.683751 0.573038 0.533258 S\n0.960220 0.183751 0.033258 S\n0.073038 0.349507 0.033258 S\n0.519291 0.269291 0.038582 S\n0.769291 0.019291 0.538582 S\n0.480709 0.730709 0.961418 S\n0.230709 0.980709 0.461418 S\n0.461963 0.791156 0.612123 S\n0.150160 0.320967 0.612123 S\n0.291156 0.650160 0.112123 S\n0.820967 0.961963 0.112123 S\n0.538037 0.208844 0.387877 S\n0.849840 0.679033 0.387877 S\n0.708844 0.349840 0.887877 S\n0.179033 0.038037 0.887877 S\n0.912808 0.454026 0.030329 S\n0.117522 0.076304 0.030329 S\n0.954026 0.617522 0.530329 S\n0.576304 0.412808 0.530329 S\n0.087192 0.545974 0.969671 S\n0.882478 0.923696 0.969671 S\n0.045974 0.382478 0.469671 S\n0.423696 0.587192 0.469671 S\n0.504033 0.270709 0.746602 S\n0.242568 0.975893 0.746602 S\n0.770709 0.742568 0.246602 S\n0.475893 0.004033 0.246602 S\n0.495967 0.729291 0.253398 S\n0.757432 0.024107 0.253398 S\n0.229291 0.257432 0.753398 S\n0.524107 0.995967 0.753398 S\n0.051925 0.600582 0.323570 S\n0.271645 0.222988 0.323570 S\n0.100582 0.771645 0.823570 S\n0.722988 0.551925 0.823570 S\n0.948075 0.399418 0.676430 S\n0.728355 0.777012 0.676430 S\n0.899418 0.228355 0.176430 S\n0.277012 0.448075 0.176430 S\n0.646845 0.139959 0.746745 S\n0.099900 0.106786 0.746745 S\n0.639959 0.599900 0.246745 S\n0.606786 0.146845 0.246745 S\n0.353155 0.860041 0.253255 S\n0.900100 0.893214 0.253255 S\n0.360041 0.400100 0.753255 S\n0.393214 0.853155 0.753255 S\n0.958281 0.659816 0.176949 S\n0.218668 0.017133 0.176949 S\n0.159816 0.718668 0.676949 S\n0.517133 0.458281 0.676949 S\n0.041719 0.340184 0.823051 S\n0.781332 0.982867 0.823051 S\n0.840184 0.281332 0.323051 S\n0.482867 0.541719 0.323051 S\n0.437955 0.336952 0.898360 S\n0.460405 0.061408 0.898360 S\n0.836952 0.960405 0.398360 S\n0.561408 0.937955 0.398360 S\n0.562045 0.663048 0.101640 S\n0.539595 0.938592 0.101640 S\n0.163048 0.039595 0.601640 S\n0.438592 0.062045 0.601640 S\n0.743255 0.340041 0.181438 S\n0.438183 0.341396 0.181438 S\n0.840041 0.938183 0.681438 S\n0.841396 0.243255 0.681438 S\n0.256745 0.659959 0.818562 S\n0.561817 0.658604 0.818562 S\n0.159959 0.061817 0.318562 S\n0.158604 0.756745 0.318562 S\n0.561752 0.475379 0.895356 S\n0.333604 0.919977 0.895356 S\n0.975379 0.833604 0.395356 S\n0.419977 0.061752 0.395356 S\n0.438248 0.524621 0.104644 S\n0.666396 0.080023 0.104644 S\n0.024621 0.166396 0.604644 S\n0.580023 0.938248 0.604644 S\n0.375000 0.125000 0.750000 S\n0.625000 0.875000 0.250000 S\n0.116897 0.552252 0.174496 S\n0.057598 0.122244 0.174496 S\n0.052252 0.557598 0.674496 S\n0.622244 0.616897 0.674496 S\n0.883103 0.447748 0.825504 S\n0.942402 0.877756 0.825504 S\n0.947748 0.442402 0.325504 S\n0.377756 0.383103 0.325504 S\n0.586949 0.201105 0.894806 S\n0.307857 0.193701 0.894806 S\n0.701105 0.807857 0.394806 S\n0.693701 0.086949 0.394806 S\n0.413051 0.798895 0.105194 S\n0.692143 0.806299 0.105194 S\n0.298895 0.192143 0.605194 S\n0.306299 0.913051 0.605194 S\n0.254358 0.698342 0.466847 S\n0.212489 0.268505 0.466847 S\n0.198342 0.712489 0.966847 S\n0.768505 0.754358 0.966847 S\n0.745642 0.301658 0.533153 S\n0.787511 0.731495 0.533153 S\n0.801658 0.287511 0.033153 S\n0.231495 0.245642 0.033153 S\n0.252761 0.478793 0.609848 S\n0.357087 0.631055 0.609848 S\n0.978793 0.857087 0.109848 S\n0.131055 0.752761 0.109848 S\n0.747239 0.521207 0.390152 S\n0.642913 0.368945 0.390152 S\n0.021207 0.142913 0.890152 S\n0.868945 0.247239 0.890152 S\n0.758305 0.561006 0.033924 S\n0.275619 0.972919 0.033924 S\n0.061006 0.775619 0.533924 S\n0.472919 0.258305 0.533924 S\n0.241695 0.438994 0.966076 S\n0.724381 0.027081 0.966076 S\n0.938994 0.224381 0.466076 S\n0.527081 0.741695 0.466076 S\n0.010691 0.392493 0.179606 S\n0.168914 0.287113 0.179606 S\n0.892493 0.668914 0.679606 S\n0.787113 0.510691 0.679606 S\n0.989309 0.607507 0.820394 S\n0.831086 0.712887 0.820394 S\n0.107507 0.331086 0.320394 S\n0.212887 0.489309 0.320394 S\n",
"nsites": 250,
"nelements": 2,
"elements": [
"B",
"S"
],
"chemical_system": "B-S",
"density": 2.412314454578311,
"density_atomic": 0.06165195688174686,
"volume": 4055.021326890224,
"volume_molar": 9.767963686133962,
"formula_full": "B100 S150",
"formula_reduced": "B2S3",
"formula_anonymous": "A2B3",
"energy": -1472.24775689,
"energy_per_atom": -5.8889910275599995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1396.79775689,
"band_gap": 2.5061,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 5.1e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:22.392000Z",
"spacegroup": 88
},
{
"id": "mp-771240",
"created_at": "2022-09-04T14:40:52.038210Z",
"structure_string": "La4 P8 O26\n1.0\n3.674015 -9.132895 0.000000\n3.674015 9.132895 0.000000\n0.000000 0.000000 8.918317\nLa P O\n4 8 26\ndirect\n0.602045 0.895707 0.142497 La\n0.104293 0.397955 0.357503 La\n0.397955 0.104293 0.642497 La\n0.895707 0.602045 0.857503 La\n0.726353 0.843499 0.768169 P\n0.156501 0.273647 0.731831 P\n0.097046 0.413673 0.994675 P\n0.586327 0.902954 0.505325 P\n0.413673 0.097046 0.005325 P\n0.902954 0.586327 0.494675 P\n0.843499 0.726353 0.231831 P\n0.273647 0.156501 0.268169 P\n0.708542 0.747406 0.212068 O\n0.252594 0.291458 0.287932 O\n0.937830 0.062170 0.750000 O\n0.203617 0.375838 0.890948 O\n0.624162 0.796383 0.609052 O\n0.621072 0.845477 0.889203 O\n0.154523 0.378928 0.610797 O\n0.939960 0.227900 0.091144 O\n0.772100 0.060040 0.408856 O\n0.422815 0.742952 0.395380 O\n0.257048 0.577185 0.104620 O\n0.019330 0.468123 0.892880 O\n0.531877 0.980670 0.607120 O\n0.468123 0.019330 0.107120 O\n0.980670 0.531877 0.392880 O\n0.577185 0.257048 0.895380 O\n0.742952 0.422815 0.604620 O\n0.060040 0.772100 0.591144 O\n0.227900 0.939960 0.908856 O\n0.845477 0.621072 0.110797 O\n0.378928 0.154523 0.389203 O\n0.375838 0.203617 0.109052 O\n0.796383 0.624162 0.390948 O\n0.062170 0.937830 0.250000 O\n0.291458 0.252594 0.712068 O\n0.747406 0.708542 0.787932 O\n",
"nsites": 38,
"nelements": 3,
"elements": [
"La",
"P",
"O"
],
"chemical_system": "La-O-P",
"density": 3.383231431041029,
"density_atomic": 0.06349233602447549,
"volume": 598.4974310183119,
"volume_molar": 9.484830984449117,
"formula_full": "La4 P8 O26",
"formula_reduced": "La2P4O13",
"formula_anonymous": "A2B4C13",
"energy": -311.93202437,
"energy_per_atom": -8.208737483421054,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -294.07002437,
"band_gap": 4.92,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 1.36e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:08.189000Z",
"spacegroup": 20
},
{
"id": "mp-864987",
"created_at": "2022-09-04T14:40:52.057236Z",
"structure_string": "Mn1 Zn1 Rh2\n1.0\n0.000000 3.027236 3.027236\n3.027236 0.000000 3.027236\n3.027236 3.027236 0.000000\nMn Zn Rh\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 Zn\n0.250000 0.250000 0.250000 Rh\n0.750000 0.750000 0.750000 Rh\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Mn",
"Zn",
"Rh"
],
"chemical_system": "Mn-Rh-Zn",
"density": 9.761315698983893,
"density_atomic": 0.07209267784566624,
"volume": 55.48413680184103,
"volume_molar": 8.353332044194573,
"formula_full": "Mn1 Zn1 Rh2",
"formula_reduced": "MnZnRh2",
"formula_anonymous": "ABC2",
"energy": -26.35691228,
"energy_per_atom": -6.58922807,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -26.35691228,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.245362,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:10.393000Z",
"spacegroup": 225
},
{
"id": "mp-1219691",
"created_at": "2022-09-04T14:40:52.058771Z",
"structure_string": "Pr1 Al1 Cu4\n1.0\n2.671415 -4.627026 0.000000\n2.671415 4.627026 0.000000\n0.000000 0.000000 4.028784\nPr Al Cu\n1 1 4\ndirect\n0.000000 0.000000 0.000000 Pr\n0.333333 0.666667 0.000000 Al\n0.666667 0.333333 0.000000 Cu\n0.500918 0.001836 0.500000 Cu\n0.998164 0.499082 0.500000 Cu\n0.500918 0.499082 0.500000 Cu\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Pr",
"Al",
"Cu"
],
"chemical_system": "Al-Cu-Pr",
"density": 7.037032930351082,
"density_atomic": 0.060242636583300514,
"volume": 99.59723445542592,
"volume_molar": 9.996476086621614,
"formula_full": "Pr1 Al1 Cu4",
"formula_reduced": "PrAlCu4",
"formula_anonymous": "ABC4",
"energy": -26.216480160000003,
"energy_per_atom": -4.36941336,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -26.216480160000003,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0137986,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:11.330000Z",
"spacegroup": 187
},
{
"id": "mp-998233",
"created_at": "2022-09-04T14:40:52.059479Z",
"structure_string": "In1 Ge1 Cl3\n1.0\n3.757597 4.084061 0.000000\n-3.757597 4.084061 0.000000\n0.000000 0.029140 5.647626\nIn Ge Cl\n1 1 3\ndirect\n0.095025 0.095025 0.081978 In\n0.518381 0.518381 0.448978 Ge\n0.479701 0.957798 0.441996 Cl\n0.470813 0.470813 0.028233 Cl\n0.957798 0.479701 0.441996 Cl\n",
"nsites": 5,
"nelements": 3,
"elements": [
"In",
"Ge",
"Cl"
],
"chemical_system": "Cl-Ge-In",
"density": 2.8146712194019576,
"density_atomic": 0.028845074114528958,
"volume": 173.3398215635561,
"volume_molar": 20.877536095380364,
"formula_full": "In1 Ge1 Cl3",
"formula_reduced": "InGeCl3",
"formula_anonymous": "ABC3",
"energy": -18.81136172,
"energy_per_atom": -3.7622723440000003,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -16.96936172,
"band_gap": 2.2217,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 5.15e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:00.263000Z",
"spacegroup": 8
}
]
}