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=81",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_stable&page=79",
"results": [
{
"id": "mp-1223119",
"created_at": "2022-09-04T14:46:00.419928Z",
"structure_string": "La6 Si2 N6 O4\n1.0\n-6.826831 0.060307 0.000000\n-0.060307 6.826831 0.000000\n-3.443570 3.443570 -5.588779\nLa Si N O\n6 2 6 4\ndirect\n0.322695 0.177305 0.000000 La\n0.669019 0.830981 0.000000 La\n0.181174 0.677774 0.000000 La\n0.822226 0.318826 0.000000 La\n0.243850 0.256150 0.500000 La\n0.743850 0.756150 0.500000 La\n0.751449 0.244128 0.504423 Si\n0.255872 0.748551 0.495577 Si\n0.990448 0.207851 0.301700 N\n0.489696 0.989177 0.302772 N\n0.208051 0.707532 0.302772 N\n0.292149 0.509552 0.698300 N\n0.510823 0.010304 0.697228 N\n0.792468 0.291949 0.697228 N\n0.508487 0.507579 0.000000 O\n0.992421 0.991513 0.000000 O\n0.709476 0.484154 0.306370 O\n0.015846 0.790524 0.693630 O\n",
"nsites": 18,
"nelements": 4,
"elements": [
"La",
"Si",
"N",
"O"
],
"chemical_system": "La-N-O-Si",
"density": 6.615689781476591,
"density_atomic": 0.06911163334424145,
"volume": 260.4481927137062,
"volume_molar": 8.71364265116414,
"formula_full": "La6 Si2 N6 O4",
"formula_reduced": "La3SiN3O2",
"formula_anonymous": "AB2C3D3",
"energy": -152.82672413999998,
"energy_per_atom": -8.490373563333332,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -147.91272413999997,
"band_gap": 1.6782000000000004,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003918,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:15.859000Z",
"spacegroup": 42
},
{
"id": "mp-1199882",
"created_at": "2022-09-04T14:46:00.432408Z",
"structure_string": "Cr4 Cu8 O24\n1.0\n5.807386 0.000000 0.000000\n0.000000 5.141784 0.000000\n-4.151363 0.000000 14.331907\nCr Cu O\n4 8 24\ndirect\n0.154123 0.952253 0.376118 Cr\n0.845877 0.452253 0.123882 Cr\n0.845877 0.047747 0.623882 Cr\n0.154123 0.547747 0.876118 Cr\n0.000000 0.000000 0.000000 Cu\n0.000000 0.500000 0.500000 Cu\n0.500000 0.000000 0.000000 Cu\n0.500000 0.500000 0.500000 Cu\n0.360924 0.769559 0.179337 Cu\n0.639076 0.269559 0.320663 Cu\n0.639076 0.230441 0.820663 Cu\n0.360924 0.730441 0.679337 Cu\n0.072839 0.613413 0.097802 O\n0.927161 0.113413 0.402198 O\n0.927161 0.386587 0.902198 O\n0.072839 0.886587 0.597802 O\n0.109905 0.918194 0.265443 O\n0.890095 0.418194 0.234557 O\n0.890095 0.081806 0.734557 O\n0.109905 0.581806 0.765443 O\n0.193844 0.636583 0.427855 O\n0.806156 0.136583 0.072145 O\n0.806156 0.363417 0.572145 O\n0.193844 0.863417 0.927855 O\n0.401234 0.117160 0.417309 O\n0.598766 0.617160 0.082691 O\n0.598766 0.882840 0.582691 O\n0.401234 0.382840 0.917309 O\n0.306190 0.043558 0.086639 O\n0.693810 0.543558 0.413361 O\n0.693810 0.956442 0.913361 O\n0.306190 0.456442 0.586639 O\n0.394843 0.450641 0.243298 O\n0.605157 0.950641 0.256702 O\n0.605157 0.549359 0.756702 O\n0.394843 0.049359 0.743298 O\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Cr",
"Cu",
"O"
],
"chemical_system": "Cr-Cu-O",
"density": 4.269496932069125,
"density_atomic": 0.08412091687235887,
"volume": 427.95539252888443,
"volume_molar": 7.158910035583318,
"formula_full": "Cr4 Cu8 O24",
"formula_reduced": "Cr(CuO3)2",
"formula_anonymous": "AB2C6",
"energy": -228.22602542,
"energy_per_atom": -6.339611817222223,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -203.74202542,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9111021,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:19.983000Z",
"spacegroup": 14
},
{
"id": "mp-1245677",
"created_at": "2022-09-04T14:46:01.040325Z",
"structure_string": "Mn4 Cd2 N4\n1.0\n7.403604 0.000000 0.000000\n0.000000 7.403604 0.000000\n0.000000 0.000000 7.403604\nMn Cd N\n4 2 4\ndirect\n0.702721 0.702721 0.297279 Mn\n0.702721 0.297279 0.702721 Mn\n0.297279 0.702721 0.702721 Mn\n0.297279 0.297279 0.297279 Mn\n0.000000 0.000000 0.000000 Cd\n0.500000 0.500000 0.500000 Cd\n0.830000 0.830000 0.170000 N\n0.830000 0.170000 0.830000 N\n0.170000 0.830000 0.830000 N\n0.170000 0.170000 0.170000 N\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Mn",
"Cd",
"N"
],
"chemical_system": "Cd-Mn-N",
"density": 2.048383405106653,
"density_atomic": 0.024641688077125426,
"volume": 405.81635351852685,
"volume_molar": 24.4388320359849,
"formula_full": "Mn4 Cd2 N4",
"formula_reduced": "Mn2CdN2",
"formula_anonymous": "AB2C2",
"energy": -56.155603330000005,
"energy_per_atom": -5.615560333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -54.71160333,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 14.2423104,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:16.680000Z",
"spacegroup": 215
},
{
"id": "mp-734433",
"created_at": "2022-09-04T14:46:00.429192Z",
"structure_string": "Cd8 Ni2 H40 Cl20 O20\n1.0\n12.047199 0.000000 0.000000\n0.000000 6.728403 0.000000\n0.000000 5.382664 15.559271\nCd Ni H Cl O\n8 2 40 20 20\ndirect\n0.516801 0.194335 0.568158 Cd\n0.016801 0.805665 0.931842 Cd\n0.483199 0.805665 0.431842 Cd\n0.983199 0.194335 0.068158 Cd\n0.524880 0.610134 0.690771 Cd\n0.024880 0.389866 0.809229 Cd\n0.475120 0.389866 0.309229 Cd\n0.975120 0.610134 0.190771 Cd\n0.500000 0.000000 0.000000 Ni\n0.000000 0.000000 0.500000 Ni\n0.743646 0.403802 0.742396 H\n0.243646 0.596198 0.757604 H\n0.256354 0.596198 0.257604 H\n0.756354 0.403802 0.242396 H\n0.658030 0.286260 0.814738 H\n0.158030 0.713740 0.685262 H\n0.341970 0.713740 0.185262 H\n0.841970 0.286260 0.314738 H\n0.699318 0.884665 0.076703 H\n0.199318 0.115335 0.423297 H\n0.300682 0.115335 0.923297 H\n0.800682 0.884665 0.576703 H\n0.623537 0.682196 0.101941 H\n0.123537 0.317804 0.398059 H\n0.376463 0.317804 0.898059 H\n0.876463 0.682196 0.601941 H\n0.515411 0.054113 0.832917 H\n0.015411 0.945887 0.667083 H\n0.484589 0.945887 0.167083 H\n0.984589 0.054113 0.332917 H\n0.610637 0.897777 0.883919 H\n0.110637 0.102223 0.616081 H\n0.389363 0.102223 0.116081 H\n0.889363 0.897777 0.383919 H\n0.576714 0.306505 0.054456 H\n0.076714 0.693495 0.445544 H\n0.423286 0.693495 0.945544 H\n0.923286 0.306505 0.554456 H\n0.607375 0.395332 0.955648 H\n0.107375 0.604668 0.544352 H\n0.392625 0.604668 0.044352 H\n0.892625 0.395332 0.455648 H\n0.732793 0.639961 0.945839 H\n0.232793 0.360039 0.554161 H\n0.267207 0.360039 0.054161 H\n0.767207 0.639961 0.445839 H\n0.715713 0.647061 0.851459 H\n0.215713 0.352939 0.648541 H\n0.284287 0.352939 0.148541 H\n0.784287 0.647061 0.351459 H\n0.626369 0.552996 0.544891 Cl\n0.126369 0.447004 0.955109 Cl\n0.373631 0.447004 0.455109 Cl\n0.873631 0.552996 0.044891 Cl\n0.421860 0.263262 0.700397 Cl\n0.921860 0.736738 0.799603 Cl\n0.578140 0.736738 0.299603 Cl\n0.078140 0.263262 0.200397 Cl\n0.611759 0.136076 0.428134 Cl\n0.111759 0.863924 0.071866 Cl\n0.388241 0.863924 0.571866 Cl\n0.888241 0.136076 0.928134 Cl\n0.655124 0.932934 0.666952 Cl\n0.155124 0.067066 0.833048 Cl\n0.344876 0.067066 0.333048 Cl\n0.844876 0.932934 0.166952 Cl\n0.404739 0.630859 0.819006 Cl\n0.904739 0.369141 0.680994 Cl\n0.595261 0.369141 0.180994 Cl\n0.095261 0.630859 0.319006 Cl\n0.678919 0.426152 0.775500 O\n0.178919 0.573848 0.724500 O\n0.321081 0.573848 0.224500 O\n0.821081 0.426152 0.275500 O\n0.636332 0.820033 0.056929 O\n0.136332 0.179967 0.443071 O\n0.363668 0.179967 0.943071 O\n0.863668 0.820033 0.556929 O\n0.570641 0.032077 0.879034 O\n0.070641 0.967923 0.620966 O\n0.429359 0.967923 0.120966 O\n0.929359 0.032077 0.379034 O\n0.584219 0.267069 0.002155 O\n0.084219 0.732931 0.497845 O\n0.415781 0.732931 0.997845 O\n0.915781 0.267069 0.502155 O\n0.674889 0.653840 0.902148 O\n0.174889 0.346160 0.597852 O\n0.325111 0.346160 0.097852 O\n0.825111 0.653840 0.402148 O\n",
"nsites": 90,
"nelements": 5,
"elements": [
"Cd",
"Ni",
"H",
"Cl",
"O"
],
"chemical_system": "Cd-Cl-H-Ni-O",
"density": 2.746530887332554,
"density_atomic": 0.0713600563528309,
"volume": 1261.2097663573334,
"volume_molar": 8.439091934322862,
"formula_full": "Cd8 Ni2 H40 Cl20 O20",
"formula_reduced": "Cd4NiH20(ClO)10",
"formula_anonymous": "AB4C10D10E20",
"energy": -409.01174369000006,
"energy_per_atom": -4.544574929888889,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -377.90974369,
"band_gap": 3.4228,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 4.0015524,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:16.706000Z",
"spacegroup": 14
},
{
"id": "mp-1229020",
"created_at": "2022-09-04T14:46:00.452107Z",
"structure_string": "Al8 Zn3 Cd1 S16\n1.0\n11.907460 -3.593177 0.000000\n11.907460 3.593177 0.000000\n10.823189 0.000000 6.128386\nAl Zn Cd S\n8 3 1 16\ndirect\n0.249861 0.249861 0.249861 Al\n0.750113 0.750113 0.750113 Al\n0.500209 0.500209 0.001099 Al\n0.999886 0.999886 0.498727 Al\n0.500209 0.001099 0.500209 Al\n0.999886 0.498727 0.999886 Al\n0.001099 0.500209 0.500209 Al\n0.498727 0.999886 0.999886 Al\n0.437333 0.437333 0.437333 Zn\n0.562498 0.562498 0.562498 Zn\n0.062506 0.062506 0.062506 Zn\n0.937572 0.937572 0.937572 Cd\n0.866971 0.866971 0.866971 S\n0.370802 0.370802 0.370802 S\n0.147412 0.147412 0.588249 S\n0.639151 0.639151 0.100959 S\n0.147412 0.588249 0.147412 S\n0.639151 0.100959 0.639151 S\n0.588249 0.147412 0.147412 S\n0.100959 0.639151 0.639151 S\n0.629981 0.629981 0.629981 S\n0.129982 0.129982 0.129982 S\n0.360040 0.360040 0.900072 S\n0.860060 0.860060 0.399758 S\n0.360040 0.900072 0.360040 S\n0.860060 0.399758 0.860060 S\n0.900072 0.360040 0.360040 S\n0.399758 0.860060 0.860060 S\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Al",
"Zn",
"Cd",
"S"
],
"chemical_system": "Al-Cd-S-Zn",
"density": 3.285307612627941,
"density_atomic": 0.05339298256840475,
"volume": 524.4134838155487,
"volume_molar": 11.278899342782918,
"formula_full": "Al8 Zn3 Cd1 S16",
"formula_reduced": "Al8Zn3CdS16",
"formula_anonymous": "AB3C8D16",
"energy": -136.66356508,
"energy_per_atom": -4.88084161,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -128.61556508,
"band_gap": 2.4821,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0023468,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:14.511000Z",
"spacegroup": 160
},
{
"id": "mp-466",
"created_at": "2022-09-04T14:46:00.462229Z",
"structure_string": "Nb6 F15\n1.0\n-4.178779 4.178779 4.178779\n4.178779 -4.178779 4.178779\n4.178779 4.178779 -4.178779\nNb F\n6 15\ndirect\n0.239368 0.239368 0.000000 Nb\n0.000000 0.239368 0.239368 Nb\n0.000000 0.760632 0.760632 Nb\n0.760632 0.000000 0.760632 Nb\n0.239368 0.000000 0.239368 Nb\n0.760632 0.760632 0.000000 Nb\n0.000000 0.500000 0.500000 F\n0.500000 0.000000 0.500000 F\n0.500000 0.500000 0.000000 F\n0.250073 0.000000 0.749927 F\n0.000000 0.250073 0.749927 F\n0.250073 0.749927 0.000000 F\n0.749927 0.000000 0.250073 F\n0.499854 0.749927 0.749927 F\n0.000000 0.749927 0.250073 F\n0.250073 0.250073 0.500146 F\n0.749927 0.250073 0.000000 F\n0.749927 0.499854 0.749927 F\n0.250073 0.500146 0.250073 F\n0.749927 0.749927 0.499854 F\n0.500146 0.250073 0.250073 F\n",
"nsites": 21,
"nelements": 2,
"elements": [
"Nb",
"F"
],
"chemical_system": "F-Nb",
"density": 4.7925498658627665,
"density_atomic": 0.07194673544677535,
"volume": 291.8825971685032,
"volume_molar": 8.370276597824303,
"formula_full": "Nb6 F15",
"formula_reduced": "Nb2F5",
"formula_anonymous": "A2B5",
"energy": -152.31813983,
"energy_per_atom": -7.253244753809524,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -145.38813983,
"band_gap": 0.1513,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.0005369,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:18.242000Z",
"spacegroup": 229
},
{
"id": "mp-541674",
"created_at": "2022-09-04T14:46:00.467222Z",
"structure_string": "Na2 Mo4 P6 O24\n1.0\n7.920477 -4.410746 0.000000\n7.920477 4.410746 0.000000\n5.464227 0.000000 7.234008\nNa Mo P O\n2 4 6 24\ndirect\n0.000000 0.000000 0.000000 Na\n0.500000 0.500000 0.500000 Na\n0.144339 0.144339 0.144339 Mo\n0.355661 0.355661 0.355661 Mo\n0.855661 0.855661 0.855661 Mo\n0.644339 0.644339 0.644339 Mo\n0.250000 0.539400 0.960600 P\n0.539400 0.960600 0.250000 P\n0.960600 0.250000 0.539400 P\n0.750000 0.460600 0.039400 P\n0.460600 0.039400 0.750000 P\n0.039400 0.750000 0.460600 P\n0.917427 0.279342 0.062154 O\n0.279342 0.062154 0.917427 O\n0.062154 0.917427 0.279342 O\n0.220658 0.582573 0.437846 O\n0.582573 0.437846 0.220658 O\n0.437846 0.220658 0.582573 O\n0.082573 0.720658 0.937846 O\n0.720658 0.937846 0.082573 O\n0.937846 0.082573 0.720658 O\n0.779342 0.417427 0.562154 O\n0.417427 0.562154 0.779342 O\n0.562154 0.779342 0.417427 O\n0.990948 0.212160 0.377100 O\n0.212160 0.377100 0.990948 O\n0.377100 0.990948 0.212160 O\n0.287840 0.509052 0.122900 O\n0.509052 0.122900 0.287840 O\n0.122900 0.287840 0.509052 O\n0.009052 0.787840 0.622900 O\n0.787840 0.622900 0.009052 O\n0.622900 0.009052 0.787840 O\n0.712160 0.490948 0.877100 O\n0.490948 0.877100 0.712160 O\n0.877100 0.712160 0.490948 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
"Na",
"Mo",
"P",
"O"
],
"chemical_system": "Mo-Na-O-P",
"density": 3.283892633482934,
"density_atomic": 0.07122461892165166,
"volume": 505.4432097362379,
"volume_molar": 8.45513932004952,
"formula_full": "Na2 Mo4 P6 O24",
"formula_reduced": "NaMo2(PO4)3",
"formula_anonymous": "AB2C3D12",
"energy": -286.42562735,
"energy_per_atom": -7.956267426388889,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -257.12962735,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0000192,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:12.322000Z",
"spacegroup": 167
},
{
"id": "mp-557147",
"created_at": "2022-09-04T14:46:00.472734Z",
"structure_string": "Ba1 Mo4 P2 O16\n1.0\n-3.800208 3.800208 5.722753\n3.800208 -3.800208 5.722753\n3.800208 3.800208 -5.722753\nBa Mo P O\n1 4 2 16\ndirect\n0.000000 0.000000 0.000000 Ba\n0.249494 0.249494 0.755382 Mo\n0.750506 0.505888 0.000000 Mo\n0.494112 0.494112 0.244618 Mo\n0.505888 0.750506 0.000000 Mo\n0.500000 0.000000 0.500000 P\n0.000000 0.500000 0.500000 P\n0.081688 0.081688 0.718843 O\n0.190336 0.702109 0.738649 O\n0.543890 0.284409 0.000000 O\n0.548312 0.809664 0.511773 O\n0.809664 0.548312 0.511773 O\n0.297891 0.036539 0.488227 O\n0.451688 0.963461 0.261351 O\n0.963461 0.451688 0.261351 O\n0.715591 0.715591 0.259482 O\n0.702109 0.190336 0.738649 O\n0.456110 0.456110 0.740518 O\n0.362845 0.362845 0.281157 O\n0.284409 0.543890 0.000000 O\n0.036539 0.297891 0.488227 O\n0.918312 0.637155 0.000000 O\n0.637155 0.918312 0.000000 O\n",
"nsites": 23,
"nelements": 4,
"elements": [
"Ba",
"Mo",
"P",
"O"
],
"chemical_system": "Ba-Mo-O-P",
"density": 4.21448226688,
"density_atomic": 0.06957418172719984,
"volume": 330.58240038212637,
"volume_molar": 8.655711947303665,
"formula_full": "Ba1 Mo4 P2 O16",
"formula_reduced": "BaMo4(PO8)2",
"formula_anonymous": "AB2C4D16",
"energy": -188.81261595,
"energy_per_atom": -8.209244171739131,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -165.01261595,
"band_gap": 1.7998000000000005,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 4.29e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:16.190000Z",
"spacegroup": 121
},
{
"id": "mp-802523",
"created_at": "2022-09-04T14:46:00.477060Z",
"structure_string": "Li4 V4 Si4 O16\n1.0\n4.091347 -4.104787 0.000000\n4.091347 4.104787 0.000000\n0.000000 0.000000 8.018110\nLi V Si O\n4 4 4 16\ndirect\n0.286544 0.500250 0.624545 Li\n0.499750 0.713456 0.375455 Li\n0.500250 0.286544 0.875455 Li\n0.713456 0.499750 0.124545 Li\n0.999854 0.726480 0.374732 V\n0.000146 0.273520 0.874732 V\n0.273520 0.000146 0.625268 V\n0.726480 0.999854 0.125268 V\n0.242842 0.757158 0.000000 Si\n0.242790 0.242790 0.250000 Si\n0.757210 0.757210 0.750000 Si\n0.757158 0.242842 0.500000 Si\n0.994306 0.762569 0.624928 O\n0.993367 0.239028 0.625064 O\n0.237431 0.005694 0.375072 O\n0.239028 0.993367 0.874936 O\n0.239628 0.477376 0.364894 O\n0.239500 0.521892 0.884866 O\n0.522624 0.760372 0.635106 O\n0.521892 0.239500 0.615134 O\n0.478108 0.760500 0.115134 O\n0.477376 0.239628 0.135106 O\n0.760372 0.522624 0.864894 O\n0.760500 0.478108 0.384866 O\n0.762569 0.994306 0.875072 O\n0.760972 0.006633 0.374936 O\n0.006633 0.760972 0.125064 O\n0.005694 0.237431 0.124928 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"V",
"Si",
"O"
],
"chemical_system": "Li-O-Si-V",
"density": 3.698637693951825,
"density_atomic": 0.10396785512572157,
"volume": 269.31401024039036,
"volume_molar": 5.792310279670401,
"formula_full": "Li4 V4 Si4 O16",
"formula_reduced": "LiVSiO4",
"formula_anonymous": "ABCD4",
"energy": -222.94708536,
"energy_per_atom": -7.962395905714286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -205.15508536,
"band_gap": 1.5381999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0000277,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:19.229000Z",
"spacegroup": 91
},
{
"id": "mp-1225022",
"created_at": "2022-09-04T14:46:00.440535Z",
"structure_string": "Fe7 Ni5 P4\n1.0\n4.392155 0.000000 0.000000\n2.114328 6.360774 0.000000\n2.141850 0.005743 6.367592\nFe Ni P\n7 5 4\ndirect\n0.697188 0.967856 0.184172 Fe\n0.845253 0.029945 0.815134 Fe\n0.340723 0.814661 0.968520 Fe\n0.124554 0.183090 0.026380 Fe\n0.377763 0.668332 0.606748 Fe\n0.010875 0.605467 0.331188 Fe\n0.948685 0.395056 0.669800 Fe\n0.081876 0.953977 0.390196 Ni\n0.421253 0.048821 0.609258 Ni\n0.964504 0.609359 0.954550 Ni\n0.528208 0.389787 0.050603 Ni\n0.659762 0.331153 0.394361 Ni\n0.227609 0.244334 0.337119 P\n0.807159 0.753798 0.658917 P\n0.526546 0.664580 0.246678 P\n0.438041 0.339786 0.756375 P\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Fe",
"Ni",
"P"
],
"chemical_system": "Fe-Ni-P",
"density": 7.544778467453437,
"density_atomic": 0.08994087967663938,
"volume": 177.89463542633916,
"volume_molar": 6.695665843664357,
"formula_full": "Fe7 Ni5 P4",
"formula_reduced": "Fe7Ni5P4",
"formula_anonymous": "A4B5C7",
"energy": -116.02902213,
"energy_per_atom": -7.251813883125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -116.02902213,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 14.1951719,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:17.290000Z",
"spacegroup": 1
},
{
"id": "mp-734012",
"created_at": "2022-09-04T14:46:00.444330Z",
"structure_string": "K8 Lu4 Si16 O44\n1.0\n8.625046 0.000000 0.000000\n0.000000 11.685121 0.000000\n0.000000 4.429580 10.969515\nK Lu Si O\n8 4 16 44\ndirect\n0.750000 0.444124 0.940960 K\n0.250000 0.555876 0.059040 K\n0.750000 0.010542 0.974699 K\n0.250000 0.989458 0.025301 K\n0.250000 0.087743 0.419170 K\n0.750000 0.912257 0.580830 K\n0.250000 0.471041 0.461848 K\n0.750000 0.528959 0.538152 K\n0.002640 0.288615 0.791560 Lu\n0.502640 0.711385 0.208440 Lu\n0.997360 0.711385 0.208440 Lu\n0.497360 0.288615 0.791560 Lu\n0.936904 0.391900 0.267747 Si\n0.436904 0.608100 0.732253 Si\n0.063096 0.608100 0.732253 Si\n0.563096 0.391900 0.267747 Si\n0.928542 0.988086 0.257142 Si\n0.428542 0.011914 0.742858 Si\n0.071458 0.011914 0.742858 Si\n0.571458 0.988086 0.257142 Si\n0.928850 0.220312 0.533574 Si\n0.428850 0.779688 0.466426 Si\n0.071150 0.779688 0.466426 Si\n0.571150 0.220312 0.533574 Si\n0.068411 0.248004 0.116115 Si\n0.568411 0.751996 0.883885 Si\n0.931589 0.751996 0.883885 Si\n0.431589 0.248004 0.116115 Si\n0.750000 0.257089 0.831655 O\n0.250000 0.742911 0.168345 O\n0.750000 0.170218 0.530248 O\n0.250000 0.829782 0.469752 O\n0.750000 0.041005 0.250514 O\n0.250000 0.958995 0.749486 O\n0.750000 0.408637 0.279703 O\n0.250000 0.591363 0.720297 O\n0.962747 0.348172 0.150916 O\n0.462747 0.651828 0.849084 O\n0.037253 0.651828 0.849084 O\n0.537253 0.348172 0.150916 O\n0.943563 0.315288 0.601104 O\n0.443563 0.684712 0.398896 O\n0.056437 0.684712 0.398896 O\n0.556437 0.315288 0.601104 O\n0.968457 0.485392 0.749600 O\n0.468457 0.514608 0.250400 O\n0.031543 0.514608 0.250400 O\n0.531543 0.485392 0.749600 O\n0.027328 0.253630 0.983340 O\n0.527328 0.746370 0.016660 O\n0.972672 0.746370 0.016660 O\n0.472672 0.253630 0.983340 O\n0.996507 0.276548 0.392404 O\n0.496507 0.723452 0.607596 O\n0.003493 0.723452 0.607596 O\n0.503493 0.276548 0.392404 O\n0.034173 0.092807 0.596515 O\n0.534173 0.907193 0.403485 O\n0.965827 0.907193 0.403485 O\n0.465827 0.092807 0.596515 O\n0.045765 0.108408 0.222077 O\n0.545765 0.891592 0.777923 O\n0.954235 0.891592 0.777923 O\n0.454235 0.108408 0.222077 O\n0.250000 0.325219 0.741468 O\n0.750000 0.674781 0.258532 O\n0.250000 0.285990 0.132890 O\n0.750000 0.714010 0.867110 O\n0.044328 0.090490 0.826538 O\n0.544328 0.909510 0.173462 O\n0.955672 0.909510 0.173462 O\n0.455672 0.090490 0.826538 O\n",
"nsites": 72,
"nelements": 4,
"elements": [
"K",
"Lu",
"Si",
"O"
],
"chemical_system": "K-Lu-O-Si",
"density": 3.253304302324253,
"density_atomic": 0.06512540486845846,
"volume": 1105.5593457795308,
"volume_molar": 9.246991665024787,
"formula_full": "K8 Lu4 Si16 O44",
"formula_reduced": "K2LuSi4O11",
"formula_anonymous": "AB2C4D11",
"energy": -557.02331695,
"energy_per_atom": -7.736434957638888,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -526.79531695,
"band_gap": 0.5249,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.999877,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:13.446000Z",
"spacegroup": 11
},
{
"id": "mp-1245865",
"created_at": "2022-09-04T14:46:00.447763Z",
"structure_string": "Cs10 Ir10 N20\n1.0\n10.279543 0.231424 0.573177\n-8.365004 9.868730 -0.004396\n3.829745 3.241428 8.011641\nCs Ir N\n10 10 20\ndirect\n0.601314 0.699157 0.964051 Cs\n0.398664 0.300840 0.565512 Cs\n0.796878 0.597746 0.116340 Cs\n0.202920 0.402104 0.913315 Cs\n0.587740 0.201839 0.730744 Cs\n0.412188 0.798149 0.318528 Cs\n0.816014 0.114121 0.366643 Cs\n0.184186 0.886047 0.182598 Cs\n0.000036 0.000087 0.513669 Cs\n0.999957 0.499942 0.763615 Cs\n0.000083 0.500254 0.264341 Ir\n0.999537 0.999554 0.014932 Ir\n0.195231 0.398049 0.424897 Ir\n0.805304 0.602208 0.619628 Ir\n0.601178 0.702737 0.472057 Ir\n0.399785 0.297440 0.072788 Ir\n0.395517 0.801401 0.814673 Ir\n0.604496 0.199039 0.210728 Ir\n0.206191 0.905037 0.659505 Ir\n0.792626 0.094262 0.866248 Ir\n0.147132 0.481221 0.310661 N\n0.852293 0.518129 0.458182 N\n0.815813 0.834096 0.226813 N\n0.184129 0.166050 0.042241 N\n0.158714 0.992765 0.813310 N\n0.842008 0.007900 0.971811 N\n0.826350 0.333604 0.230166 N\n0.174292 0.666153 0.055746 N\n0.310028 0.342959 0.264588 N\n0.689324 0.656663 0.575400 N\n0.375430 0.532515 0.482393 N\n0.623597 0.467413 0.857468 N\n0.235612 0.805466 0.765098 N\n0.764914 0.195030 0.000033 N\n0.375264 0.070142 0.444939 N\n0.624747 0.929914 0.820270 N\n0.530842 0.795385 0.592422 N\n0.469603 0.204494 0.122984 N\n0.059708 0.764555 0.578673 N\n0.940354 0.235533 0.637787 N\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Cs",
"Ir",
"N"
],
"chemical_system": "Cs-Ir-N",
"density": 7.4115054148131225,
"density_atomic": 0.05055632683771813,
"volume": 791.1967206082214,
"volume_molar": 11.911745050882756,
"formula_full": "Cs10 Ir10 N20",
"formula_reduced": "CsIrN2",
"formula_anonymous": "ABC2",
"energy": -255.73754033,
"energy_per_atom": -6.39343850825,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -248.51754033,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0012579,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:21.362000Z",
"spacegroup": 80
}
]
}