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=1712",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_stable&page=1710",
"results": [
{
"id": "mp-1113896",
"created_at": "2022-09-04T14:43:24.763959Z",
"structure_string": "Rb2 Sc1 In1 F6\n1.0\n0.000000 4.665384 4.665384\n4.665384 0.000000 4.665384\n4.665384 4.665384 0.000000\nRb Sc In F\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 Sc\n0.500000 0.500000 0.500000 In\n0.781468 0.218532 0.218532 F\n0.218532 0.218532 0.781468 F\n0.218532 0.781468 0.781468 F\n0.218532 0.781468 0.218532 F\n0.781468 0.218532 0.781468 F\n0.781468 0.781468 0.218532 F\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Rb",
"Sc",
"In",
"F"
],
"chemical_system": "F-In-Rb-Sc",
"density": 3.636000859644425,
"density_atomic": 0.04923884051148848,
"volume": 203.09170354380674,
"volume_molar": 12.230468259289951,
"formula_full": "Rb2 Sc1 In1 F6",
"formula_reduced": "Rb2ScInF6",
"formula_anonymous": "ABC2D6",
"energy": -55.47572614,
"energy_per_atom": -5.547572614,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -52.70372614,
"band_gap": 3.8447,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0002289,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:21.716000Z",
"spacegroup": 225
},
{
"id": "mp-1047381",
"created_at": "2022-09-04T14:43:33.919892Z",
"structure_string": "Sn4 O8\n1.0\n1.610621 -5.066487 0.000000\n1.610621 5.066487 0.000000\n0.000000 0.000000 10.459710\nSn O\n4 8\ndirect\n0.137480 0.862520 0.080414 Sn\n0.862520 0.137480 0.919586 Sn\n0.137480 0.862520 0.419586 Sn\n0.862520 0.137480 0.580414 Sn\n0.765054 0.234946 0.398625 O\n0.234946 0.765054 0.601375 O\n0.234946 0.765054 0.898625 O\n0.765054 0.234946 0.101375 O\n0.053155 0.946845 0.250000 O\n0.946845 0.053155 0.750000 O\n0.500000 0.500000 0.000000 O\n0.500000 0.500000 0.500000 O\n",
"nsites": 12,
"nelements": 2,
"elements": [
"Sn",
"O"
],
"chemical_system": "O-Sn",
"density": 5.864051439831934,
"density_atomic": 0.07029611384355604,
"volume": 170.706449387885,
"volume_molar": 8.566818890447161,
"formula_full": "Sn4 O8",
"formula_reduced": "SnO2",
"formula_anonymous": "AB2",
"energy": -77.25321814,
"energy_per_atom": -6.437768178333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -71.75721814,
"band_gap": 0.4051999999999998,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0015331,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:23.890000Z",
"spacegroup": 63
},
{
"id": "mp-721604",
"created_at": "2022-09-04T14:43:24.720160Z",
"structure_string": "Cu8 H32 C16 S16 N16 Cl8\n1.0\n6.950997 0.000000 0.000000\n0.000000 11.567086 0.000000\n0.000000 0.000000 15.573424\nCu H C S N Cl\n8 32 16 16 16 8\ndirect\n0.114982 0.255744 0.667989 Cu\n0.385018 0.744256 0.167989 Cu\n0.614982 0.244256 0.332011 Cu\n0.885018 0.755744 0.832011 Cu\n0.885018 0.744256 0.332011 Cu\n0.614982 0.255744 0.832011 Cu\n0.385018 0.755744 0.667989 Cu\n0.114982 0.244256 0.167989 Cu\n0.021475 0.431852 0.905987 H\n0.478525 0.568148 0.405987 H\n0.521475 0.068148 0.094013 H\n0.978525 0.931852 0.594013 H\n0.978525 0.568148 0.094013 H\n0.521475 0.431852 0.594013 H\n0.478525 0.931852 0.905987 H\n0.021475 0.068148 0.405987 H\n0.073456 0.419423 0.794871 H\n0.426544 0.580577 0.294871 H\n0.573456 0.080577 0.205129 H\n0.926544 0.919423 0.705129 H\n0.926544 0.580577 0.205129 H\n0.573456 0.419423 0.705129 H\n0.426544 0.919423 0.794871 H\n0.073456 0.080577 0.294871 H\n0.157302 0.072773 0.918641 H\n0.342698 0.927227 0.418641 H\n0.657302 0.427227 0.081359 H\n0.842698 0.572773 0.581359 H\n0.842698 0.927227 0.081359 H\n0.657302 0.072773 0.581359 H\n0.342698 0.572773 0.918641 H\n0.157302 0.427227 0.418641 H\n0.158374 0.090802 0.031965 H\n0.341626 0.909198 0.531965 H\n0.658374 0.409198 0.968035 H\n0.841626 0.590802 0.468035 H\n0.841626 0.909198 0.968035 H\n0.658374 0.090802 0.468035 H\n0.341626 0.590802 0.031965 H\n0.158374 0.409198 0.531965 H\n0.158341 0.283733 0.870607 C\n0.341659 0.716267 0.370607 C\n0.658341 0.216267 0.129393 C\n0.841659 0.783733 0.629393 C\n0.841659 0.716267 0.129393 C\n0.658341 0.283733 0.629393 C\n0.341659 0.783733 0.870607 C\n0.158341 0.216267 0.370607 C\n0.161028 0.239315 0.961000 C\n0.338972 0.760685 0.461000 C\n0.661028 0.260685 0.039000 C\n0.838972 0.739315 0.539000 C\n0.838972 0.760685 0.039000 C\n0.661028 0.239315 0.539000 C\n0.338972 0.739315 0.961000 C\n0.161028 0.260685 0.461000 C\n0.254249 0.199087 0.792362 S\n0.245751 0.800913 0.292362 S\n0.754249 0.300913 0.207638 S\n0.745751 0.699087 0.707638 S\n0.745751 0.800913 0.207638 S\n0.754249 0.199087 0.707638 S\n0.245751 0.699087 0.792362 S\n0.254249 0.300913 0.292362 S\n0.161151 0.335287 0.042869 S\n0.338849 0.664713 0.542869 S\n0.661151 0.164713 0.957131 S\n0.838849 0.835287 0.457131 S\n0.838849 0.664713 0.957131 S\n0.661151 0.335287 0.457131 S\n0.338849 0.835287 0.042869 S\n0.161151 0.164713 0.542869 S\n0.079785 0.385808 0.856425 N\n0.420215 0.614192 0.356425 N\n0.579785 0.114192 0.143575 N\n0.920215 0.885808 0.643575 N\n0.920215 0.614192 0.143575 N\n0.579785 0.385808 0.643575 N\n0.420215 0.885808 0.856425 N\n0.079785 0.114192 0.356425 N\n0.168819 0.126017 0.971056 N\n0.331181 0.873983 0.471056 N\n0.668819 0.373983 0.028944 N\n0.831181 0.626017 0.528944 N\n0.831181 0.873983 0.028944 N\n0.668819 0.126017 0.528944 N\n0.331181 0.626017 0.971056 N\n0.168819 0.373983 0.471056 N\n0.085096 0.455936 0.660859 Cl\n0.414904 0.544064 0.160859 Cl\n0.585096 0.044064 0.339141 Cl\n0.914904 0.955936 0.839141 Cl\n0.914904 0.544064 0.339141 Cl\n0.585096 0.455936 0.839141 Cl\n0.414904 0.955936 0.660859 Cl\n0.085096 0.044064 0.160859 Cl\n",
"nsites": 96,
"nelements": 6,
"elements": [
"Cu",
"H",
"C",
"S",
"N",
"Cl"
],
"chemical_system": "C-Cl-Cu-H-N-S",
"density": 2.3254963593201943,
"density_atomic": 0.0766683399109,
"volume": 1252.1465850384432,
"volume_molar": 7.854794778390432,
"formula_full": "Cu8 H32 C16 S16 N16 Cl8",
"formula_reduced": "CuH4C2S2N2Cl",
"formula_anonymous": "ABC2D2E2F4",
"energy": -540.49582033,
"energy_per_atom": -5.630164795104167,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -521.75982033,
"band_gap": 0.5842,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0173232,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:14.435000Z",
"spacegroup": 61
},
{
"id": "mp-758411",
"created_at": "2022-09-04T14:43:24.724186Z",
"structure_string": "Li12 Co4 Si4 O20\n1.0\n4.952797 0.000000 0.000000\n0.000000 5.482261 0.000000\n0.000000 0.000000 15.737240\nLi Co Si O\n12 4 4 20\ndirect\n0.998723 0.168158 0.093188 Li\n0.998723 0.668158 0.406812 Li\n0.501411 0.836711 0.495125 Li\n0.501411 0.336711 0.004875 Li\n0.505079 0.829752 0.303754 Li\n0.505079 0.329752 0.196246 Li\n0.498723 0.831842 0.906812 Li\n0.498723 0.331842 0.593188 Li\n0.001411 0.163289 0.504875 Li\n0.001411 0.663289 0.995125 Li\n0.005079 0.670248 0.803754 Li\n0.005079 0.170248 0.696246 Li\n0.999927 0.677470 0.199576 Co\n0.999927 0.177470 0.300424 Co\n0.499927 0.822530 0.699576 Co\n0.499927 0.322530 0.800424 Co\n0.007599 0.662530 0.598212 Si\n0.007599 0.162530 0.901788 Si\n0.507599 0.837470 0.098212 Si\n0.507599 0.337470 0.401788 Si\n0.092199 0.849744 0.297664 O\n0.092199 0.349744 0.202336 O\n0.102325 0.878903 0.898340 O\n0.102325 0.378903 0.601660 O\n0.103706 0.814079 0.515031 O\n0.103706 0.314079 0.984969 O\n0.116379 0.807107 0.687516 O\n0.116379 0.307107 0.812484 O\n0.167654 0.825866 0.105821 O\n0.167654 0.325866 0.394179 O\n0.592199 0.150256 0.702336 O\n0.592199 0.650256 0.797664 O\n0.602325 0.121097 0.101660 O\n0.602325 0.621097 0.398340 O\n0.603706 0.685921 0.015031 O\n0.603706 0.185921 0.484969 O\n0.616379 0.692893 0.187516 O\n0.616379 0.192893 0.312484 O\n0.667654 0.674134 0.605821 O\n0.667654 0.174134 0.894179 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Li",
"Co",
"Si",
"O"
],
"chemical_system": "Co-Li-O-Si",
"density": 2.919815081736911,
"density_atomic": 0.09360977205185055,
"volume": 427.30581565612573,
"volume_molar": 6.4332394236195025,
"formula_full": "Li12 Co4 Si4 O20",
"formula_reduced": "Li3CoSiO5",
"formula_anonymous": "ABC3D5",
"energy": -267.94245501,
"energy_per_atom": -6.69856137525,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -247.65045501,
"band_gap": 0.8665,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.0325326,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:17.935000Z",
"spacegroup": 33
},
{
"id": "mp-777734",
"created_at": "2022-09-04T14:43:24.728709Z",
"structure_string": "Li32 Mn11 Cr5 O48\n1.0\n5.006687 0.000000 0.000000\n-2.478415 4.350025 0.000000\n-0.690659 -1.184242 38.423985\nLi Mn Cr O\n32 11 5 48\ndirect\n0.914232 0.091727 0.750018 Li\n0.998801 0.500060 0.000116 Li\n0.939637 0.435893 0.812455 Li\n0.874092 0.374893 0.625080 Li\n0.814646 0.309849 0.437503 Li\n0.749228 0.249378 0.250145 Li\n0.687491 0.187563 0.062487 Li\n0.970353 0.792534 0.874958 Li\n0.625493 0.125157 0.874860 Li\n0.838905 0.662808 0.499943 Li\n0.710110 0.533989 0.124926 Li\n0.562521 0.062326 0.687482 Li\n0.499211 0.998689 0.500050 Li\n0.583707 0.408256 0.749814 Li\n0.460585 0.284643 0.375019 Li\n0.787696 0.965807 0.374866 Li\n0.666893 0.842789 0.000237 Li\n0.335288 0.157049 0.000039 Li\n0.216790 0.039854 0.625210 Li\n0.533630 0.710703 0.624975 Li\n0.408839 0.586995 0.250228 Li\n0.437445 0.937563 0.312532 Li\n0.279107 0.456928 0.874737 Li\n0.161601 0.339780 0.500087 Li\n0.375207 0.875002 0.124898 Li\n0.038829 0.216135 0.124784 Li\n0.310120 0.814946 0.937585 Li\n0.251304 0.749718 0.749920 Li\n0.189215 0.687054 0.562534 Li\n0.125843 0.624887 0.374965 Li\n0.065620 0.560771 0.187532 Li\n0.091187 0.914437 0.250116 Li\n0.980092 0.145247 0.937561 Mn\n0.895132 0.729673 0.687491 Mn\n0.770353 0.604656 0.312529 Mn\n0.520475 0.354841 0.562498 Mn\n0.395027 0.229886 0.187528 Mn\n0.270130 0.104824 0.812475 Mn\n0.354859 0.520324 0.062468 Mn\n0.229375 0.395285 0.687470 Mn\n0.104638 0.270257 0.312523 Mn\n0.144764 0.979762 0.437436 Mn\n0.020439 0.854558 0.062496 Mn\n0.857993 0.017414 0.562496 Cr\n0.642248 0.483209 0.937536 Cr\n0.732896 0.892125 0.187500 Cr\n0.607791 0.767059 0.812504 Cr\n0.482543 0.641903 0.437465 Cr\n0.911400 0.054210 0.659491 O\n0.951790 0.093993 0.840783 O\n0.928931 0.429127 0.715977 O\n0.804088 0.304107 0.340997 O\n0.944310 0.443671 0.909017 O\n0.819470 0.320250 0.533990 O\n0.693771 0.194715 0.159010 O\n0.681065 0.179929 0.966046 O\n0.555052 0.055794 0.591043 O\n0.927210 0.788653 0.784590 O\n0.569135 0.070124 0.784023 O\n0.801599 0.663654 0.409500 O\n0.679306 0.536568 0.034493 O\n0.969124 0.827404 0.965941 O\n0.836313 0.697421 0.590451 O\n0.710966 0.573001 0.215488 O\n0.786485 0.929201 0.284517 O\n0.827333 0.968812 0.465858 O\n0.696033 0.838444 0.090472 O\n0.554220 0.411550 0.659561 O\n0.429491 0.286555 0.284604 O\n0.586407 0.447803 0.840459 O\n0.461139 0.322510 0.465350 O\n0.338758 0.195321 0.090386 O\n0.664035 0.802029 0.909530 O\n0.531814 0.673345 0.534150 O\n0.406149 0.547660 0.159112 O\n0.570569 0.713459 0.715497 O\n0.445834 0.588547 0.340522 O\n0.297747 0.156120 0.909164 O\n0.178177 0.038624 0.534582 O\n0.213238 0.070491 0.715433 O\n0.281258 0.422915 0.784149 O\n0.155638 0.297895 0.409100 O\n0.036554 0.179536 0.034558 O\n0.323301 0.461265 0.965482 O\n0.201796 0.343489 0.590794 O\n0.430094 0.931084 0.216051 O\n0.077203 0.218966 0.215886 O\n0.444152 0.945372 0.408956 O\n0.321083 0.820793 0.034007 O\n0.304785 0.805455 0.840985 O\n0.180009 0.680944 0.465943 O\n0.054083 0.553992 0.090945 O\n0.195540 0.695946 0.659017 O\n0.070736 0.570957 0.284039 O\n0.051974 0.913667 0.159541 O\n0.088449 0.945427 0.340439 O\n",
"nsites": 96,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Cr",
"O"
],
"chemical_system": "Cr-Li-Mn-O",
"density": 3.6796265811392197,
"density_atomic": 0.11471669708614234,
"volume": 836.8441773381279,
"volume_molar": 5.2495764897048005,
"formula_full": "Li32 Mn11 Cr5 O48",
"formula_reduced": "Li32Mn11Cr5O48",
"formula_anonymous": "A5B11C32D48",
"energy": -659.28151121,
"energy_per_atom": -6.867515741770833,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -597.96251121,
"band_gap": 1.0094000000000003,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 42.9883426,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:16.191000Z",
"spacegroup": 1
},
{
"id": "mp-769144",
"created_at": "2022-09-04T14:43:24.738782Z",
"structure_string": "Sn12 Ge12 O36\n1.0\n7.255511 0.000000 0.000000\n0.000000 11.738446 0.000000\n0.000000 6.484284 11.750569\nSn Ge O\n12 12 36\ndirect\n0.694962 0.791091 0.900343 Sn\n0.038880 0.868704 0.681589 Sn\n0.305038 0.791091 0.400343 Sn\n0.961120 0.868704 0.181589 Sn\n0.388070 0.583267 0.835760 Sn\n0.611930 0.583267 0.335760 Sn\n0.388070 0.416733 0.664240 Sn\n0.611930 0.416733 0.164240 Sn\n0.038880 0.131296 0.818411 Sn\n0.694962 0.208909 0.599657 Sn\n0.961120 0.131296 0.318411 Sn\n0.305038 0.208909 0.099657 Sn\n0.174291 0.747878 0.960141 Ge\n0.594905 0.857746 0.612859 Ge\n0.825709 0.747878 0.460141 Ge\n0.881922 0.544943 0.845851 Ge\n0.405095 0.857746 0.112859 Ge\n0.881922 0.455057 0.654149 Ge\n0.118078 0.544943 0.345851 Ge\n0.594905 0.142254 0.887141 Ge\n0.118078 0.455057 0.154149 Ge\n0.174291 0.252122 0.539859 Ge\n0.405095 0.142254 0.387141 Ge\n0.825709 0.252122 0.039859 Ge\n0.025758 0.856452 0.851184 O\n0.500000 0.000000 0.500000 O\n0.726910 0.889429 0.709585 O\n0.380686 0.719576 0.906848 O\n0.788484 0.810985 0.556249 O\n0.417612 0.747083 0.672721 O\n0.974242 0.856452 0.351184 O\n0.500000 0.000000 0.000000 O\n0.697225 0.614967 0.883600 O\n0.067350 0.653277 0.785199 O\n0.273090 0.889429 0.209585 O\n0.619314 0.719576 0.406848 O\n0.962191 0.603619 0.536319 O\n0.211516 0.810985 0.056249 O\n0.772972 0.500000 0.750000 O\n0.582388 0.747083 0.172721 O\n0.962191 0.396381 0.963681 O\n0.302775 0.614967 0.383600 O\n0.932650 0.653277 0.285199 O\n0.067350 0.346723 0.714801 O\n0.697225 0.385033 0.616400 O\n0.037809 0.603619 0.036319 O\n0.417612 0.252917 0.827279 O\n0.227028 0.500000 0.250000 O\n0.788484 0.189015 0.943751 O\n0.037809 0.396381 0.463681 O\n0.380686 0.280424 0.593152 O\n0.726910 0.110571 0.790415 O\n0.932650 0.346723 0.214801 O\n0.302775 0.385033 0.116400 O\n0.025758 0.143548 0.648816 O\n0.582388 0.252917 0.327279 O\n0.211516 0.189015 0.443751 O\n0.619314 0.280424 0.093152 O\n0.273090 0.110571 0.290415 O\n0.974242 0.143548 0.148816 O\n",
"nsites": 60,
"nelements": 3,
"elements": [
"Sn",
"Ge",
"O"
],
"chemical_system": "Ge-O-Sn",
"density": 4.765659407441949,
"density_atomic": 0.05995338961344088,
"volume": 1000.7774437251948,
"volume_molar": 10.044704392576836,
"formula_full": "Sn12 Ge12 O36",
"formula_reduced": "SnGeO3",
"formula_anonymous": "ABC3",
"energy": -396.0865482,
"energy_per_atom": -6.601442469999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -371.3545482,
"band_gap": 2.0369,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0033035,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:16.069000Z",
"spacegroup": 13
},
{
"id": "mp-567354",
"created_at": "2022-09-04T14:43:24.745694Z",
"structure_string": "Ti2 Cl6\n1.0\n3.069238 -5.316077 0.000000\n3.069238 5.316077 0.000000\n0.000000 0.000000 6.350038\nTi Cl\n2 6\ndirect\n0.666667 0.333333 0.000000 Ti\n0.333333 0.666667 0.000000 Ti\n0.643041 0.643041 0.778071 Cl\n0.356959 0.356959 0.221929 Cl\n0.000000 0.356959 0.778071 Cl\n0.356959 0.000000 0.778071 Cl\n0.643041 0.000000 0.221929 Cl\n0.000000 0.643041 0.221929 Cl\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Ti",
"Cl"
],
"chemical_system": "Cl-Ti",
"density": 2.4717727429226386,
"density_atomic": 0.038606625056100755,
"volume": 207.21832038866117,
"volume_molar": 15.598723667891194,
"formula_full": "Ti2 Cl6",
"formula_reduced": "TiCl3",
"formula_anonymous": "AB3",
"energy": -43.22655402,
"energy_per_atom": -5.4033192525,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -39.54255402,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0003892,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:15.573000Z",
"spacegroup": 162
},
{
"id": "mp-757075",
"created_at": "2022-09-04T14:43:24.745591Z",
"structure_string": "Li6 Ti3 V3 O12\n1.0\n5.228856 0.000000 0.000000\n-0.017486 5.988009 0.000000\n-2.575664 -1.505613 7.320626\nLi Ti V O\n6 3 3 12\ndirect\n0.998918 0.084571 0.832622 Li\n0.996746 0.253184 0.502463 Li\n0.997591 0.574217 0.832574 Li\n0.001082 0.915429 0.167378 Li\n0.002409 0.425783 0.167426 Li\n0.003254 0.746816 0.497537 Li\n0.497239 0.815578 0.835047 Ti\n0.502761 0.184422 0.164953 Ti\n0.500000 0.000000 0.500000 Ti\n0.501338 0.322084 0.835087 V\n0.498662 0.677916 0.164913 V\n0.500000 0.500000 0.500000 V\n0.738639 0.631034 0.989297 O\n0.728001 0.107526 0.003686 O\n0.736444 0.449476 0.321598 O\n0.726103 0.976223 0.335893 O\n0.735030 0.274965 0.658433 O\n0.725665 0.804094 0.666815 O\n0.271999 0.892474 0.996314 O\n0.261361 0.368966 0.010703 O\n0.274335 0.195906 0.333185 O\n0.264970 0.725035 0.341567 O\n0.273897 0.023777 0.664107 O\n0.263556 0.550524 0.678402 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Li",
"Ti",
"V",
"O"
],
"chemical_system": "Li-O-Ti-V",
"density": 3.840080306011865,
"density_atomic": 0.10470656095344962,
"volume": 229.2119976194224,
"volume_molar": 5.751445473103944,
"formula_full": "Li6 Ti3 V3 O12",
"formula_reduced": "Li2TiVO4",
"formula_anonymous": "ABC2D4",
"energy": -187.8116797,
"energy_per_atom": -7.825486654166667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -174.4676797,
"band_gap": 0.2176999999999997,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.003129,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:18.280000Z",
"spacegroup": 2
},
{
"id": "mp-765860",
"created_at": "2022-09-04T14:43:24.747802Z",
"structure_string": "Fe4 Co2 O8\n1.0\n-2.944244 2.957378 4.217204\n2.944244 -2.957378 4.217204\n2.944244 2.957378 -4.217204\nFe Co O\n4 2 8\ndirect\n0.500000 0.000000 0.500000 Fe\n0.500000 0.000000 0.000000 Fe\n0.000000 0.000000 0.000000 Fe\n0.500000 0.500000 0.500000 Fe\n0.126962 0.376962 0.750000 Co\n0.873038 0.623038 0.250000 Co\n0.718194 0.246504 0.471691 O\n0.263894 0.242574 0.478680 O\n0.263894 0.785214 0.021320 O\n0.725187 0.753496 0.971691 O\n0.274813 0.246504 0.028309 O\n0.736106 0.214786 0.978680 O\n0.281806 0.753496 0.528309 O\n0.736106 0.757426 0.521320 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Fe",
"Co",
"O"
],
"chemical_system": "Co-Fe-O",
"density": 5.30493854949021,
"density_atomic": 0.0953153392709898,
"volume": 146.88087045671404,
"volume_molar": 6.318123406011838,
"formula_full": "Fe4 Co2 O8",
"formula_reduced": "Fe2CoO4",
"formula_anonymous": "AB2C4",
"energy": -109.11350711,
"energy_per_atom": -7.7938219364285715,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -91.31750711,
"band_gap": 0.8766000000000003,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 25.9999628,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:23.002000Z",
"spacegroup": 74
},
{
"id": "mp-865041",
"created_at": "2022-09-04T14:43:24.748869Z",
"structure_string": "Hf1 Sc1 Rh2\n1.0\n0.000000 3.255987 3.255987\n3.255987 0.000000 3.255987\n3.255987 3.255987 0.000000\nHf Sc Rh\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Hf\n0.500000 0.500000 0.500000 Sc\n0.750000 0.750000 0.750000 Rh\n0.250000 0.250000 0.250000 Rh\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Hf",
"Sc",
"Rh"
],
"chemical_system": "Hf-Rh-Sc",
"density": 10.324960814666577,
"density_atomic": 0.05794046935593098,
"volume": 69.03637551549359,
"volume_molar": 10.393669272862999,
"formula_full": "Hf1 Sc1 Rh2",
"formula_reduced": "HfScRh2",
"formula_anonymous": "ABC2",
"energy": -34.84620926,
"energy_per_atom": -8.711552315,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -34.84620926,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003467,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:19.171000Z",
"spacegroup": 225
},
{
"id": "mp-1019736",
"created_at": "2022-09-04T14:43:24.767715Z",
"structure_string": "Cs4 Eu4 P16 O48\n1.0\n9.138064 0.000000 0.000000\n0.000000 10.642522 0.000000\n0.000000 7.309005 10.952694\nCs Eu P O\n4 4 16 48\ndirect\n0.435790 0.774787 0.038903 Cs\n0.064210 0.774787 0.538903 Cs\n0.564210 0.225213 0.961097 Cs\n0.935790 0.225213 0.461097 Cs\n0.725693 0.682487 0.319326 Eu\n0.774307 0.682487 0.819326 Eu\n0.274307 0.317513 0.680674 Eu\n0.225693 0.317513 0.180674 Eu\n0.324847 0.674982 0.364893 P\n0.175153 0.674982 0.864893 P\n0.675153 0.325018 0.635107 P\n0.824847 0.325018 0.135107 P\n0.530880 0.034499 0.713185 P\n0.969120 0.034499 0.213185 P\n0.469120 0.965501 0.286815 P\n0.030880 0.965501 0.786815 P\n0.896735 0.799190 0.026446 P\n0.603265 0.799190 0.526446 P\n0.103265 0.200810 0.973554 P\n0.396735 0.200810 0.473554 P\n0.092330 0.613964 0.241967 P\n0.407670 0.613964 0.741967 P\n0.907670 0.386036 0.758033 P\n0.592330 0.386036 0.258033 P\n0.597213 0.880457 0.791287 O\n0.902787 0.880457 0.291287 O\n0.402787 0.119543 0.208713 O\n0.097213 0.119543 0.708713 O\n0.462109 0.048367 0.593109 O\n0.037891 0.048367 0.093109 O\n0.537891 0.951633 0.406891 O\n0.962109 0.951633 0.906891 O\n0.419612 0.077704 0.773142 O\n0.080388 0.077704 0.273142 O\n0.580388 0.922296 0.226858 O\n0.919612 0.922296 0.726858 O\n0.465399 0.633372 0.331677 O\n0.034601 0.633372 0.831677 O\n0.534601 0.366628 0.668323 O\n0.965399 0.366628 0.168323 O\n0.660792 0.699955 0.487479 O\n0.839208 0.699955 0.987479 O\n0.339208 0.300045 0.512521 O\n0.160792 0.300045 0.012521 O\n0.792634 0.836599 0.094427 O\n0.707366 0.836599 0.594427 O\n0.207366 0.163401 0.905573 O\n0.292634 0.163401 0.405573 O\n0.744391 0.427738 0.512745 O\n0.755609 0.427738 0.012745 O\n0.255609 0.572262 0.487255 O\n0.244391 0.572262 0.987255 O\n0.206721 0.720111 0.256729 O\n0.293279 0.720111 0.756729 O\n0.793279 0.279889 0.743271 O\n0.706721 0.279889 0.243271 O\n0.049492 0.733457 0.100715 O\n0.450508 0.733457 0.600715 O\n0.950508 0.266543 0.899285 O\n0.549492 0.266543 0.399285 O\n0.674559 0.514498 0.247458 O\n0.825441 0.514498 0.747458 O\n0.325441 0.485502 0.752542 O\n0.174559 0.485502 0.252542 O\n0.962067 0.579312 0.322896 O\n0.537933 0.579312 0.822896 O\n0.037933 0.420688 0.677104 O\n0.462067 0.420688 0.177104 O\n0.661106 0.160183 0.654881 O\n0.838894 0.160183 0.154881 O\n0.338894 0.839817 0.345119 O\n0.161106 0.839817 0.845119 O\n",
"nsites": 72,
"nelements": 4,
"elements": [
"Cs",
"Eu",
"P",
"O"
],
"chemical_system": "Cs-Eu-O-P",
"density": 3.746178259077266,
"density_atomic": 0.06759472259359947,
"volume": 1065.1719133886595,
"volume_molar": 8.909187772256995,
"formula_full": "Cs4 Eu4 P16 O48",
"formula_reduced": "CsEu(PO3)4",
"formula_anonymous": "ABC4D12",
"energy": -569.76397381,
"energy_per_atom": -7.913388525138889,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -536.78797381,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 23.9999994,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:16.929000Z",
"spacegroup": 14
},
{
"id": "mp-1217424",
"created_at": "2022-09-04T14:43:24.782256Z",
"structure_string": "Tc3 Pd1\n1.0\n9.107350 -1.371177 0.000000\n9.107350 1.371177 0.000000\n8.900909 0.000000 2.365959\nTc Pd\n3 1\ndirect\n0.247904 0.247904 0.247904 Tc\n0.500000 0.500000 0.500000 Tc\n0.752096 0.752096 0.752096 Tc\n0.000000 0.000000 0.000000 Pd\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Tc",
"Pd"
],
"chemical_system": "Pd-Tc",
"density": 11.25232071051985,
"density_atomic": 0.0676919826370623,
"volume": 59.091192844009626,
"volume_molar": 8.896387024573267,
"formula_full": "Tc3 Pd1",
"formula_reduced": "Tc3Pd",
"formula_anonymous": "AB3",
"energy": -36.01712902,
"energy_per_atom": -9.004282255,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -36.01712902,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0342343,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:13.055000Z",
"spacegroup": 166
}
]
}