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_magnetic&page=74",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_magnetic&page=72",
"results": [
{
"id": "mp-7441",
"created_at": "2022-09-04T14:41:35.886893Z",
"structure_string": "K8 P8\n1.0\n6.104281 0.000000 0.000000\n0.000000 6.616846 0.000000\n0.000000 0.000000 11.432074\nK P\n8 8\ndirect\n0.396792 0.383490 0.916929 K\n0.896792 0.116510 0.083071 K\n0.603208 0.883490 0.583071 K\n0.103208 0.616510 0.416929 K\n0.664886 0.645233 0.216093 K\n0.164886 0.854767 0.783907 K\n0.335114 0.145233 0.283907 K\n0.835114 0.354767 0.716093 K\n0.165510 0.688946 0.100639 P\n0.665510 0.811054 0.899361 P\n0.834490 0.188946 0.399361 P\n0.334490 0.311054 0.600639 P\n0.906003 0.582201 0.970604 P\n0.406003 0.917799 0.029396 P\n0.093997 0.082201 0.529396 P\n0.593997 0.417799 0.470604 P\n",
"nsites": 16,
"nelements": 2,
"elements": [
"K",
"P"
],
"chemical_system": "K-P",
"density": 2.0159205436613616,
"density_atomic": 0.03465049245760692,
"volume": 461.75389915670513,
"volume_molar": 17.379668607503273,
"formula_full": "K8 P8",
"formula_reduced": "KP",
"formula_anonymous": "AB",
"energy": -58.78874936,
"energy_per_atom": -3.674296835,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -58.78874936,
"band_gap": 1.0349999999999997,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0027501,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:25.854000Z",
"spacegroup": 19
},
{
"id": "mp-1246300",
"created_at": "2022-09-04T14:41:45.500501Z",
"structure_string": "Bi16 Se12 N8\n1.0\n7.180737 0.000000 0.000000\n0.000000 11.152475 0.000000\n0.000000 0.000000 11.089908\nBi Se N\n16 12 8\ndirect\n0.590067 0.250000 0.816198 Bi\n0.090067 0.250000 0.683802 Bi\n0.409933 0.750000 0.183802 Bi\n0.909933 0.750000 0.316198 Bi\n0.739253 0.250000 0.464508 Bi\n0.239253 0.250000 0.035492 Bi\n0.260747 0.750000 0.535492 Bi\n0.760747 0.750000 0.964508 Bi\n0.677529 0.444188 0.098124 Bi\n0.177529 0.055812 0.401876 Bi\n0.322471 0.944188 0.901876 Bi\n0.822471 0.555812 0.598124 Bi\n0.322471 0.555812 0.901876 Bi\n0.822471 0.944188 0.598124 Bi\n0.677529 0.055812 0.098124 Bi\n0.177529 0.444188 0.401876 Bi\n0.952830 0.250000 0.264482 Se\n0.452830 0.250000 0.235518 Se\n0.047170 0.750000 0.735518 Se\n0.547170 0.750000 0.764482 Se\n0.607040 0.564986 0.361427 Se\n0.107040 0.935014 0.138573 Se\n0.392960 0.064986 0.638573 Se\n0.892960 0.435014 0.861427 Se\n0.392960 0.435014 0.638573 Se\n0.892960 0.064986 0.861427 Se\n0.607040 0.935014 0.361427 Se\n0.107040 0.564986 0.138573 Se\n0.550305 0.621821 0.043920 N\n0.050305 0.878179 0.456080 N\n0.449695 0.121821 0.956080 N\n0.949695 0.378179 0.543920 N\n0.449695 0.378179 0.956080 N\n0.949695 0.121821 0.543920 N\n0.550305 0.878179 0.043920 N\n0.050305 0.621821 0.456080 N\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Bi",
"Se",
"N"
],
"chemical_system": "Bi-N-Se",
"density": 8.23294483040248,
"density_atomic": 0.040535382775142646,
"volume": 888.1129900684233,
"volume_molar": 14.856503991601464,
"formula_full": "Bi16 Se12 N8",
"formula_reduced": "Bi4Se3N2",
"formula_anonymous": "A2B3C4",
"energy": -176.78469805,
"energy_per_atom": -4.910686056944445,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -168.23269805,
"band_gap": 0.5645999999999995,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0020622,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:25.206000Z",
"spacegroup": 62
},
{
"id": "mp-15575",
"created_at": "2022-09-04T14:41:36.626117Z",
"structure_string": "Ho12 Ga20 O48\n1.0\n-6.190509 6.190509 6.190509\n6.190509 -6.190509 6.190509\n6.190509 6.190509 -6.190509\nHo Ga O\n12 20 48\ndirect\n0.750000 0.625000 0.875000 Ho\n0.250000 0.875000 0.625000 Ho\n0.625000 0.250000 0.875000 Ho\n0.875000 0.750000 0.625000 Ho\n0.875000 0.625000 0.250000 Ho\n0.625000 0.875000 0.750000 Ho\n0.250000 0.375000 0.125000 Ho\n0.750000 0.125000 0.375000 Ho\n0.375000 0.750000 0.125000 Ho\n0.125000 0.250000 0.375000 Ho\n0.125000 0.375000 0.750000 Ho\n0.375000 0.125000 0.250000 Ho\n0.375000 0.625000 0.750000 Ga\n0.625000 0.375000 0.250000 Ga\n0.625000 0.750000 0.375000 Ga\n0.250000 0.125000 0.875000 Ga\n0.875000 0.250000 0.125000 Ga\n0.750000 0.375000 0.625000 Ga\n0.250000 0.625000 0.375000 Ga\n0.750000 0.875000 0.125000 Ga\n0.125000 0.750000 0.875000 Ga\n0.375000 0.250000 0.625000 Ga\n0.875000 0.125000 0.750000 Ga\n0.125000 0.875000 0.250000 Ga\n0.500000 0.000000 0.500000 Ga\n0.000000 0.500000 0.000000 Ga\n0.500000 0.500000 0.500000 Ga\n0.000000 0.000000 0.500000 Ga\n0.000000 0.000000 0.000000 Ga\n0.000000 0.500000 0.500000 Ga\n0.500000 0.500000 0.000000 Ga\n0.500000 0.000000 0.000000 Ga\n0.529517 0.405528 0.822738 O\n0.822738 0.529517 0.405528 O\n0.793221 0.876011 0.970483 O\n0.417210 0.094472 0.623989 O\n0.876011 0.405528 0.082790 O\n0.677262 0.082790 0.706779 O\n0.822738 0.793221 0.417210 O\n0.405528 0.822738 0.529517 O\n0.623989 0.706779 0.529517 O\n0.417210 0.822738 0.793221 O\n0.405528 0.082790 0.876011 O\n0.094472 0.970483 0.677262 O\n0.970483 0.677262 0.094472 O\n0.793221 0.417210 0.822738 O\n0.529517 0.623989 0.706779 O\n0.706779 0.529517 0.623989 O\n0.082790 0.876011 0.405528 O\n0.970483 0.793221 0.876011 O\n0.082790 0.706779 0.677262 O\n0.376011 0.293221 0.470483 O\n0.623989 0.417210 0.094472 O\n0.094472 0.623989 0.417210 O\n0.706779 0.677262 0.082790 O\n0.677262 0.094472 0.970483 O\n0.470483 0.594472 0.177262 O\n0.177262 0.470483 0.594472 O\n0.206779 0.123989 0.029517 O\n0.582790 0.905528 0.376011 O\n0.123989 0.594472 0.917210 O\n0.322738 0.917210 0.293221 O\n0.177262 0.206779 0.582790 O\n0.594472 0.177262 0.470483 O\n0.322738 0.905528 0.029517 O\n0.293221 0.322738 0.917210 O\n0.905528 0.376011 0.582790 O\n0.123989 0.029517 0.206779 O\n0.376011 0.582790 0.905528 O\n0.917210 0.293221 0.322738 O\n0.029517 0.206779 0.123989 O\n0.917210 0.123989 0.594472 O\n0.293221 0.470483 0.376011 O\n0.470483 0.376011 0.293221 O\n0.206779 0.582790 0.177262 O\n0.029517 0.322738 0.905528 O\n0.905528 0.029517 0.322738 O\n0.594472 0.917210 0.123989 O\n0.582790 0.177262 0.206779 O\n0.876011 0.970483 0.793221 O\n",
"nsites": 80,
"nelements": 3,
"elements": [
"Ho",
"Ga",
"O"
],
"chemical_system": "Ga-Ho-O",
"density": 7.247323710055823,
"density_atomic": 0.08430453119399943,
"volume": 948.940689983864,
"volume_molar": 7.143318009967939,
"formula_full": "Ho12 Ga20 O48",
"formula_reduced": "Ho3Ga5O12",
"formula_anonymous": "A3B5C12",
"energy": -591.40604561,
"energy_per_atom": -7.3925755701249996,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -558.43004561,
"band_gap": 3.3260999999999994,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0220832,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:27.366000Z",
"spacegroup": 230
},
{
"id": "mp-543034",
"created_at": "2022-09-04T14:41:45.505165Z",
"structure_string": "Ba3 Zn6 Si4 Te1 O20\n1.0\n5.838862 8.091432 0.000000\n-5.838862 8.091432 0.000000\n0.000000 1.552168 4.971907\nBa Zn Si Te O\n3 6 4 1 20\ndirect\n0.787018 0.787018 0.747496 Ba\n0.212982 0.212982 0.252504 Ba\n0.500000 0.500000 0.000000 Ba\n0.156133 0.843867 0.500000 Zn\n0.843867 0.156133 0.500000 Zn\n0.364201 0.923280 0.827632 Zn\n0.076720 0.635799 0.172368 Zn\n0.635799 0.076720 0.172368 Zn\n0.923280 0.364201 0.827632 Zn\n0.519414 0.780602 0.341675 Si\n0.219398 0.480586 0.658325 Si\n0.480586 0.219398 0.658325 Si\n0.780602 0.519414 0.341675 Si\n0.000000 0.000000 0.000000 Te\n0.616819 0.884062 0.341374 O\n0.115938 0.383181 0.658626 O\n0.383181 0.115938 0.658626 O\n0.884062 0.616819 0.341374 O\n0.365545 0.815050 0.550674 O\n0.184950 0.634455 0.449326 O\n0.634455 0.184950 0.449326 O\n0.815050 0.365545 0.550674 O\n0.505445 0.777248 0.036130 O\n0.222752 0.494555 0.963870 O\n0.494555 0.222752 0.963870 O\n0.777248 0.505445 0.036130 O\n0.929930 0.929930 0.366955 O\n0.070070 0.070070 0.633045 O\n0.189011 0.952968 0.107081 O\n0.047032 0.810989 0.892919 O\n0.810989 0.047032 0.892919 O\n0.952968 0.189011 0.107081 O\n0.610045 0.610045 0.463607 O\n0.389955 0.389955 0.536393 O\n",
"nsites": 34,
"nelements": 5,
"elements": [
"Ba",
"Zn",
"Si",
"Te",
"O"
],
"chemical_system": "Ba-O-Si-Te-Zn",
"density": 4.822509319491431,
"density_atomic": 0.07237229174351915,
"volume": 469.79305450894,
"volume_molar": 8.321058536244674,
"formula_full": "Ba3 Zn6 Si4 Te1 O20",
"formula_reduced": "Ba3Zn6Si4TeO20",
"formula_anonymous": "AB3C4D6E20",
"energy": -226.43982787,
"energy_per_atom": -6.659994937352941,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -212.69982787,
"band_gap": 2.6456000000000004,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0020009,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:26.337000Z",
"spacegroup": 12
},
{
"id": "mp-1333835",
"created_at": "2022-09-04T14:41:45.507649Z",
"structure_string": "Mg6 Bi12 O24\n1.0\n3.466349 5.821879 0.000000\n-3.466349 5.821879 0.000000\n0.000000 0.380607 16.400450\nMg Bi O\n6 12 24\ndirect\n0.337073 0.337073 0.039828 Mg\n0.664357 0.664357 0.338709 Mg\n0.831726 0.831726 0.180595 Mg\n0.336412 0.336412 0.663089 Mg\n0.499363 0.499363 0.500532 Mg\n0.163019 0.163019 0.820218 Mg\n0.839002 0.344730 0.168926 Bi\n0.006072 0.006072 0.378077 Bi\n0.994828 0.994828 0.002915 Bi\n0.344730 0.839002 0.168926 Bi\n0.500624 0.000205 0.501554 Bi\n0.666480 0.666480 0.716164 Bi\n0.000205 0.500624 0.501554 Bi\n0.158858 0.653803 0.832096 Bi\n0.334250 0.334250 0.287852 Bi\n0.653803 0.158858 0.832096 Bi\n0.994920 0.994920 0.618313 Bi\n0.640627 0.640627 0.962779 Bi\n0.668574 0.169193 0.084878 O\n0.984403 0.984403 0.243469 O\n0.169193 0.668574 0.084878 O\n0.168196 0.168196 0.076144 O\n0.376988 0.790215 0.421946 O\n0.523727 0.523727 0.256917 O\n0.657809 0.657809 0.582113 O\n0.535708 0.956031 0.255938 O\n0.790215 0.376988 0.421946 O\n0.691609 0.691609 0.103202 O\n0.821378 0.821378 0.411985 O\n0.956031 0.535708 0.255938 O\n0.049662 0.462318 0.745079 O\n0.182555 0.182555 0.588159 O\n0.211020 0.617785 0.580421 O\n0.462318 0.049662 0.745079 O\n0.339573 0.339573 0.913581 O\n0.341178 0.341178 0.422445 O\n0.475797 0.475797 0.748192 O\n0.617785 0.211020 0.580421 O\n0.815160 0.815160 0.919332 O\n0.869279 0.315762 0.897045 O\n0.012603 0.012603 0.749664 O\n0.315762 0.869279 0.897045 O\n",
"nsites": 42,
"nelements": 3,
"elements": [
"Mg",
"Bi",
"O"
],
"chemical_system": "Bi-Mg-O",
"density": 7.620012045164268,
"density_atomic": 0.0634494802533879,
"volume": 661.9439565504936,
"volume_molar": 9.49123733709142,
"formula_full": "Mg6 Bi12 O24",
"formula_reduced": "Mg(BiO2)2",
"formula_anonymous": "AB2C4",
"energy": -255.48822272,
"energy_per_atom": -6.083052921904762,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -239.00022272,
"band_gap": 1.3877999999999997,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0015229,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:20.650000Z",
"spacegroup": 8
},
{
"id": "mp-17493",
"created_at": "2022-09-04T14:41:45.508868Z",
"structure_string": "Be6 Cd8 Si6 S2 O24\n1.0\n8.560420 0.000000 0.000000\n0.000000 8.560420 0.000000\n0.000000 0.000000 8.560420\nBe Cd Si S O\n6 8 6 2 24\ndirect\n0.250000 0.500000 0.000000 Be\n0.500000 0.000000 0.750000 Be\n0.500000 0.000000 0.250000 Be\n0.000000 0.250000 0.500000 Be\n0.000000 0.750000 0.500000 Be\n0.750000 0.500000 0.000000 Be\n0.329406 0.670594 0.329406 Cd\n0.670594 0.329406 0.329406 Cd\n0.829406 0.829406 0.170594 Cd\n0.170594 0.829406 0.829406 Cd\n0.829406 0.170594 0.829406 Cd\n0.670594 0.670594 0.670594 Cd\n0.170594 0.170594 0.170594 Cd\n0.329406 0.329406 0.670594 Cd\n0.750000 0.000000 0.500000 Si\n0.500000 0.750000 0.000000 Si\n0.500000 0.250000 0.000000 Si\n0.250000 0.000000 0.500000 Si\n0.000000 0.500000 0.250000 Si\n0.000000 0.500000 0.750000 Si\n0.000000 0.000000 0.000000 S\n0.500000 0.500000 0.500000 S\n0.855986 0.429226 0.856151 O\n0.855986 0.570774 0.143849 O\n0.429226 0.856151 0.855986 O\n0.570774 0.856151 0.144014 O\n0.856151 0.855986 0.429226 O\n0.143849 0.144014 0.429226 O\n0.355986 0.356151 0.929226 O\n0.144014 0.429226 0.143849 O\n0.144014 0.570774 0.856151 O\n0.570774 0.143849 0.855986 O\n0.429226 0.143849 0.144014 O\n0.856151 0.144014 0.570774 O\n0.143849 0.855986 0.570774 O\n0.929226 0.355986 0.356151 O\n0.356151 0.929226 0.355986 O\n0.643849 0.070774 0.355986 O\n0.929226 0.644014 0.643849 O\n0.643849 0.929226 0.644014 O\n0.070774 0.644014 0.356151 O\n0.070774 0.355986 0.643849 O\n0.356151 0.070774 0.644014 O\n0.355986 0.643849 0.070774 O\n0.644014 0.356151 0.070774 O\n0.644014 0.643849 0.929226 O\n",
"nsites": 46,
"nelements": 5,
"elements": [
"Be",
"Cd",
"Si",
"S",
"O"
],
"chemical_system": "Be-Cd-O-S-Si",
"density": 4.155857804622234,
"density_atomic": 0.0733284681709179,
"volume": 627.3143452660262,
"volume_molar": 8.212554973824455,
"formula_full": "Be6 Cd8 Si6 S2 O24",
"formula_reduced": "Be3Cd4Si3SO12",
"formula_anonymous": "AB3C3D4E12",
"energy": -308.46834332000003,
"energy_per_atom": -6.705833550434783,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -290.97434332,
"band_gap": 0.9984000000000002,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0023976,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:21.448000Z",
"spacegroup": 218
},
{
"id": "mp-1206306",
"created_at": "2022-09-04T14:41:49.209780Z",
"structure_string": "La1 Zn2 As1 O2\n1.0\n3.666697 0.000000 0.000000\n0.000000 3.666697 0.000000\n0.000000 0.000000 12.358361\nLa Zn As O\n1 2 1 2\ndirect\n0.500000 0.500000 0.500000 La\n0.500000 0.500000 0.183218 Zn\n0.500000 0.500000 0.816782 Zn\n0.500000 0.500000 0.000000 As\n0.500000 0.500000 0.672780 O\n0.500000 0.500000 0.327220 O\n",
"nsites": 6,
"nelements": 4,
"elements": [
"La",
"Zn",
"As",
"O"
],
"chemical_system": "As-La-O-Zn",
"density": 3.7641686845121414,
"density_atomic": 0.0361110674712691,
"volume": 166.15404694900687,
"volume_molar": 16.676717642842796,
"formula_full": "La1 Zn2 As1 O2",
"formula_reduced": "LaZn2AsO2",
"formula_anonymous": "ABC2D2",
"energy": -27.13596604,
"energy_per_atom": -4.522661006666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -25.76196604,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.2030433,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:27.674000Z",
"spacegroup": 123
},
{
"id": "mp-1193655",
"created_at": "2022-09-04T14:41:36.637495Z",
"structure_string": "Ca1 H6 S4 O16\n1.0\n5.493170 0.000000 0.000000\n1.335517 7.768897 0.000000\n2.025541 -0.091505 8.524287\nCa H S O\n1 6 4 16\ndirect\n0.000000 0.000000 0.000000 Ca\n0.685875 0.471506 0.800188 H\n0.314125 0.528494 0.199812 H\n0.281074 0.474673 0.670909 H\n0.718926 0.525327 0.329091 H\n0.721102 0.969483 0.608651 H\n0.278898 0.030517 0.391349 H\n0.532309 0.178266 0.764584 S\n0.467691 0.821734 0.235416 S\n0.935011 0.662326 0.739477 S\n0.064989 0.337674 0.260523 S\n0.496829 0.633553 0.263248 O\n0.503171 0.366447 0.736752 O\n0.684991 0.098815 0.600604 O\n0.315009 0.901185 0.399396 O\n0.711417 0.882277 0.197169 O\n0.288583 0.117723 0.802831 O\n0.685208 0.129244 0.879952 O\n0.314792 0.870756 0.120048 O\n0.044275 0.757424 0.838214 O\n0.955725 0.242576 0.161786 O\n0.229611 0.241517 0.351048 O\n0.770389 0.758483 0.648952 O\n0.852254 0.451673 0.379053 O\n0.147746 0.548327 0.620947 O\n0.208641 0.462657 0.147684 O\n0.791359 0.537343 0.852316 O\n",
"nsites": 27,
"nelements": 4,
"elements": [
"Ca",
"H",
"S",
"O"
],
"chemical_system": "Ca-H-O-S",
"density": 1.9645211832664689,
"density_atomic": 0.0742204012064572,
"volume": 363.78138033631365,
"volume_molar": 8.113861771305102,
"formula_full": "Ca1 H6 S4 O16",
"formula_reduced": "CaH6(SO4)4",
"formula_anonymous": "AB4C6D16",
"energy": -166.83342219,
"energy_per_atom": -6.179015636666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -155.84142219,
"band_gap": 5.8984000000000005,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0055733,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:30.024000Z",
"spacegroup": 2
},
{
"id": "mp-571164",
"created_at": "2022-09-04T14:41:36.540778Z",
"structure_string": "Rb6 Ag2 Sn6 Se16\n1.0\n8.615379 0.000000 0.000000\n0.000000 8.615379 0.000000\n0.000000 0.000000 13.738039\nRb Ag Sn Se\n6 2 6 16\ndirect\n0.000000 0.000000 0.222178 Rb\n0.500000 0.500000 0.500000 Rb\n0.000000 0.000000 0.777822 Rb\n0.500000 0.500000 0.222178 Rb\n0.500000 0.500000 0.777822 Rb\n0.000000 0.000000 0.500000 Rb\n0.500000 0.000000 0.500000 Ag\n0.000000 0.500000 0.500000 Ag\n0.000000 0.500000 0.741703 Sn\n0.500000 0.000000 0.258297 Sn\n0.500000 0.000000 0.741703 Sn\n0.500000 0.000000 0.000000 Sn\n0.000000 0.500000 0.258297 Sn\n0.000000 0.500000 0.000000 Sn\n0.828734 0.328734 0.360743 Se\n0.841169 0.658831 0.124400 Se\n0.158831 0.658831 0.875600 Se\n0.158831 0.341169 0.124400 Se\n0.658831 0.158831 0.124400 Se\n0.671266 0.171266 0.639257 Se\n0.328734 0.828734 0.639257 Se\n0.828734 0.671266 0.639257 Se\n0.171266 0.671266 0.360743 Se\n0.841169 0.341169 0.875600 Se\n0.341169 0.841169 0.124400 Se\n0.658831 0.841169 0.875600 Se\n0.328734 0.171266 0.360743 Se\n0.671266 0.828734 0.360743 Se\n0.341169 0.158831 0.875600 Se\n0.171266 0.328734 0.639257 Se\n",
"nsites": 30,
"nelements": 4,
"elements": [
"Rb",
"Ag",
"Sn",
"Se"
],
"chemical_system": "Ag-Rb-Se-Sn",
"density": 4.403606217891068,
"density_atomic": 0.029420343237696257,
"volume": 1019.7025832642574,
"volume_molar": 20.469308299176596,
"formula_full": "Rb6 Ag2 Sn6 Se16",
"formula_reduced": "Rb3AgSn3Se8",
"formula_anonymous": "AB3C3D8",
"energy": -119.09708361,
"energy_per_atom": -3.969902787,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -111.54508361,
"band_gap": 1.1488,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0019349,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:26.097000Z",
"spacegroup": 125
},
{
"id": "mp-5365",
"created_at": "2022-09-04T14:41:47.432128Z",
"structure_string": "Dy2 Cu2 Si2\n1.0\n2.073593 -3.591569 0.000000\n2.073593 3.591569 0.000000\n0.000000 0.000000 7.471693\nDy Cu Si\n2 2 2\ndirect\n0.000000 0.000000 0.500000 Dy\n0.000000 0.000000 0.000000 Dy\n0.333333 0.666667 0.250000 Cu\n0.666667 0.333333 0.750000 Cu\n0.666667 0.333333 0.250000 Si\n0.333333 0.666667 0.750000 Si\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Dy",
"Cu",
"Si"
],
"chemical_system": "Cu-Dy-Si",
"density": 7.58369478098114,
"density_atomic": 0.053913124663091824,
"volume": 111.29015499462446,
"volume_molar": 11.170082976330761,
"formula_full": "Dy2 Cu2 Si2",
"formula_reduced": "DyCuSi",
"formula_anonymous": "ABC",
"energy": -32.14001866,
"energy_per_atom": -5.356669776666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -32.28201866,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001154,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:42.890000Z",
"spacegroup": 194
},
{
"id": "mp-1033104",
"created_at": "2022-09-04T14:41:45.549050Z",
"structure_string": "Mg6 Al1 Zn1 O8\n1.0\n8.579798 0.000000 0.000000\n-0.000000 4.304473 0.000000\n0.000000 0.000000 4.304473\nMg Al Zn O\n6 1 1 8\ndirect\n0.500000 0.000000 -0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.250802 -0.000000 0.500000 Mg\n0.749198 0.000000 0.500000 Mg\n0.250802 0.500000 0.000000 Mg\n0.749198 0.500000 -0.000000 Mg\n0.000000 0.000000 -0.000000 Al\n0.000000 0.500000 0.500000 Zn\n0.237266 0.000000 0.000000 O\n0.762734 0.000000 -0.000000 O\n0.261584 0.500000 0.500000 O\n0.738416 0.500000 0.500000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 -0.000000 O\n0.500000 0.500000 -0.000000 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Mg",
"Al",
"Zn",
"O"
],
"chemical_system": "Al-Mg-O-Zn",
"density": 3.825331379763555,
"density_atomic": 0.10064748879929053,
"volume": 158.97068263577765,
"volume_molar": 5.983398922162131,
"formula_full": "Mg6 Al1 Zn1 O8",
"formula_reduced": "Mg6AlZnO8",
"formula_anonymous": "ABC6D8",
"energy": -97.6322099,
"energy_per_atom": -6.10201311875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -92.1362099,
"band_gap": 4.0511,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 2.3e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:25.357000Z",
"spacegroup": 123
},
{
"id": "mp-1196867",
"created_at": "2022-09-04T14:41:47.817395Z",
"structure_string": "La8 N24\n1.0\n10.234643 0.000000 0.000000\n0.000000 7.400594 0.000000\n0.000000 3.607477 7.928864\nLa N\n8 24\ndirect\n0.338752 0.415109 0.068095 La\n0.838752 0.584891 0.431905 La\n0.661248 0.584891 0.931905 La\n0.161248 0.415109 0.568095 La\n0.562274 0.989538 0.287560 La\n0.062274 0.010462 0.212440 La\n0.437726 0.010462 0.712440 La\n0.937726 0.989538 0.787560 La\n0.851248 0.890732 0.096328 N\n0.351248 0.109268 0.403672 N\n0.148752 0.109268 0.903672 N\n0.648752 0.890732 0.596328 N\n0.521989 0.592585 0.308747 N\n0.021989 0.407415 0.191253 N\n0.478011 0.407415 0.691253 N\n0.978011 0.592585 0.808747 N\n0.042718 0.710008 0.416368 N\n0.542718 0.289992 0.083632 N\n0.957282 0.289992 0.583632 N\n0.457282 0.710008 0.916368 N\n0.086330 0.540038 0.167142 N\n0.586330 0.459962 0.332858 N\n0.913670 0.459962 0.832858 N\n0.413670 0.540038 0.667142 N\n0.810232 0.956961 0.205566 N\n0.310232 0.043039 0.294434 N\n0.189768 0.043039 0.794434 N\n0.689768 0.956961 0.705566 N\n0.801310 0.739585 0.075925 N\n0.301310 0.260415 0.424075 N\n0.198690 0.260415 0.924075 N\n0.698690 0.739585 0.575925 N\n",
"nsites": 32,
"nelements": 2,
"elements": [
"La",
"N"
],
"chemical_system": "La-N",
"density": 4.00210784711602,
"density_atomic": 0.05328435731966932,
"volume": 600.5514865839915,
"volume_molar": 11.30189245573765,
"formula_full": "La8 N24",
"formula_reduced": "LaN3",
"formula_anonymous": "AB3",
"energy": -260.04321672,
"energy_per_atom": -8.1263505225,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -251.37921672,
"band_gap": 0.4773000000000005,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0023041,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:25.685000Z",
"spacegroup": 14
}
]
}