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_gap_direct&page=12190",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_gap_direct&page=12188",
"results": [
{
"id": "mp-1194377",
"created_at": "2022-09-04T14:44:17.638332Z",
"structure_string": "Bi2 I6 O22\n1.0\n7.145418 0.000000 0.000000\n-2.534934 7.060195 0.000000\n-3.062828 -2.038026 10.206116\nBi I O\n2 6 22\ndirect\n0.399711 0.586993 0.214715 Bi\n0.600289 0.413007 0.785285 Bi\n0.767088 0.724679 0.545790 I\n0.232912 0.275321 0.454210 I\n0.778636 0.361889 0.174292 I\n0.221364 0.638111 0.825708 I\n0.815343 0.860529 0.074166 I\n0.184657 0.139471 0.925834 I\n0.597933 0.800741 0.413525 O\n0.402067 0.199259 0.586475 O\n0.570005 0.627173 0.628143 O\n0.429995 0.372827 0.371857 O\n0.935437 0.957649 0.649874 O\n0.064563 0.042351 0.350126 O\n0.732560 0.559475 0.261157 O\n0.267440 0.440525 0.738843 O\n0.062498 0.452406 0.271244 O\n0.937502 0.547594 0.728756 O\n0.796979 0.475928 0.032340 O\n0.203021 0.524072 0.967660 O\n0.882452 0.108281 0.043124 O\n0.117548 0.891719 0.956876 O\n0.636972 0.731183 0.907412 O\n0.363028 0.268817 0.092588 O\n0.604462 0.856568 0.141823 O\n0.395538 0.143432 0.858177 O\n0.291705 0.875523 0.229564 O\n0.708295 0.124477 0.770436 O\n0.761026 0.217936 0.400395 O\n0.238974 0.782064 0.599605 O\n",
"nsites": 30,
"nelements": 3,
"elements": [
"Bi",
"I",
"O"
],
"chemical_system": "Bi-I-O",
"density": 4.93884788014703,
"density_atomic": 0.05826616289584759,
"volume": 514.8785934921757,
"volume_molar": 10.33557121440234,
"formula_full": "Bi2 I6 O22",
"formula_reduced": "BiI3O11",
"formula_anonymous": "AB3C11",
"energy": -143.40645808,
"energy_per_atom": -4.7802152693333335,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -128.29245808,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9997761,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:29.624000Z",
"spacegroup": 2
},
{
"id": "mp-1079582",
"created_at": "2022-09-04T14:44:17.641472Z",
"structure_string": "V4 Ir4\n1.0\n3.569803 -5.612393 0.000000\n3.569803 5.612393 0.000000\n0.000000 0.000000 2.784870\nV Ir\n4 4\ndirect\n0.226541 0.773459 0.500000 V\n0.500000 0.500000 0.500000 V\n0.000000 0.000000 0.500000 V\n0.773459 0.226541 0.500000 V\n0.857622 0.602727 0.000000 Ir\n0.397273 0.142378 0.000000 Ir\n0.142378 0.397273 0.000000 Ir\n0.602727 0.857622 0.000000 Ir\n",
"nsites": 8,
"nelements": 2,
"elements": [
"V",
"Ir"
],
"chemical_system": "Ir-V",
"density": 14.473424418365969,
"density_atomic": 0.07169068665643354,
"volume": 111.5905060072692,
"volume_molar": 8.400171683192509,
"formula_full": "V4 Ir4",
"formula_reduced": "VIr",
"formula_anonymous": "AB",
"energy": -75.83372051,
"energy_per_atom": -9.47921506375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -75.83372051,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 6.87e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:43.744000Z",
"spacegroup": 65
},
{
"id": "mp-1198575",
"created_at": "2022-09-04T14:44:17.644685Z",
"structure_string": "Rb18 La6 Cl36 O12\n1.0\n6.223241 -10.778970 0.000000\n6.223241 10.778970 0.000000\n0.000000 0.000000 16.875812\nRb La Cl O\n18 6 36 12\ndirect\n0.377898 0.934215 0.114630 Rb\n0.065785 0.443683 0.114630 Rb\n0.556317 0.622102 0.114630 Rb\n0.622102 0.065785 0.614630 Rb\n0.934215 0.556317 0.614630 Rb\n0.443683 0.377898 0.614630 Rb\n0.622102 0.065785 0.885370 Rb\n0.934215 0.556317 0.885370 Rb\n0.443683 0.377898 0.885370 Rb\n0.377898 0.934215 0.385370 Rb\n0.065785 0.443683 0.385370 Rb\n0.556317 0.622102 0.385370 Rb\n0.333333 0.666667 0.609244 Rb\n0.666667 0.333333 0.109244 Rb\n0.666667 0.333333 0.390756 Rb\n0.333333 0.666667 0.890756 Rb\n0.000000 0.000000 0.500000 Rb\n0.000000 0.000000 0.000000 Rb\n0.194547 0.962076 0.750000 La\n0.037924 0.232471 0.750000 La\n0.767529 0.805453 0.750000 La\n0.805453 0.037924 0.250000 La\n0.962076 0.767529 0.250000 La\n0.232471 0.194547 0.250000 La\n0.462975 0.127530 0.750000 Cl\n0.872470 0.335445 0.750000 Cl\n0.664555 0.537025 0.750000 Cl\n0.537025 0.872470 0.250000 Cl\n0.127530 0.664555 0.250000 Cl\n0.335445 0.462975 0.250000 Cl\n0.173376 0.720157 0.750000 Cl\n0.279843 0.453220 0.750000 Cl\n0.546780 0.826624 0.750000 Cl\n0.826624 0.279843 0.250000 Cl\n0.720157 0.546780 0.250000 Cl\n0.453220 0.173376 0.250000 Cl\n0.176265 0.147089 0.650935 Cl\n0.852911 0.029176 0.650935 Cl\n0.970824 0.823735 0.650935 Cl\n0.823735 0.852911 0.150935 Cl\n0.147089 0.970824 0.150935 Cl\n0.029176 0.176265 0.150935 Cl\n0.823735 0.852911 0.349065 Cl\n0.147089 0.970824 0.349065 Cl\n0.029176 0.176265 0.349065 Cl\n0.176265 0.147089 0.849065 Cl\n0.852911 0.029176 0.849065 Cl\n0.970824 0.823735 0.849065 Cl\n0.125816 0.704106 0.031572 Cl\n0.295894 0.421710 0.031572 Cl\n0.578290 0.874184 0.031572 Cl\n0.874184 0.295894 0.531572 Cl\n0.704106 0.578290 0.531572 Cl\n0.421710 0.125816 0.531572 Cl\n0.874184 0.295894 0.968428 Cl\n0.704106 0.578290 0.968428 Cl\n0.421710 0.125816 0.968428 Cl\n0.125816 0.704106 0.468428 Cl\n0.295894 0.421710 0.468428 Cl\n0.578290 0.874184 0.468428 Cl\n0.337470 0.972974 0.640230 O\n0.027026 0.364496 0.640230 O\n0.635504 0.662530 0.640230 O\n0.662530 0.027026 0.140230 O\n0.972974 0.635504 0.140230 O\n0.364496 0.337470 0.140230 O\n0.662530 0.027026 0.359770 O\n0.972974 0.635504 0.359770 O\n0.364496 0.337470 0.359770 O\n0.337470 0.972974 0.859770 O\n0.027026 0.364496 0.859770 O\n0.635504 0.662530 0.859770 O\n",
"nsites": 72,
"nelements": 4,
"elements": [
"Rb",
"La",
"Cl",
"O"
],
"chemical_system": "Cl-La-O-Rb",
"density": 2.8164962905114086,
"density_atomic": 0.031801231567488285,
"volume": 2264.0632595376774,
"volume_molar": 18.936816164555978,
"formula_full": "Rb18 La6 Cl36 O12",
"formula_reduced": "Rb3La(Cl3O)2",
"formula_anonymous": "AB2C3D6",
"energy": -284.11715551,
"energy_per_atom": -3.9460716043055553,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -275.87315551,
"band_gap": 1.1984,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 24.5274906,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:34.232000Z",
"spacegroup": 176
},
{
"id": "mp-560434",
"created_at": "2022-09-04T14:44:17.647474Z",
"structure_string": "K8 S4 N8 O20\n1.0\n7.228970 0.000000 0.000000\n0.000000 8.256870 0.000000\n0.000000 0.000000 10.127160\nK S N O\n8 4 8 20\ndirect\n0.552676 0.994511 0.311550 K\n0.052676 0.505489 0.188450 K\n0.447324 0.494511 0.688450 K\n0.947324 0.494511 0.811550 K\n0.447324 0.005489 0.688450 K\n0.052676 0.994511 0.188450 K\n0.947324 0.005489 0.811550 K\n0.552676 0.505489 0.311550 K\n0.141128 0.750000 0.501497 S\n0.358872 0.250000 0.001497 S\n0.858872 0.250000 0.498503 S\n0.641128 0.750000 0.998503 S\n0.715728 0.250000 0.063152 N\n0.784272 0.750000 0.563152 N\n0.215728 0.250000 0.436848 N\n0.601615 0.250000 0.963529 N\n0.898385 0.750000 0.463529 N\n0.284272 0.750000 0.936848 N\n0.101615 0.250000 0.536471 N\n0.398385 0.750000 0.036471 N\n0.293506 0.101377 0.939245 O\n0.144811 0.250000 0.662063 O\n0.846853 0.250000 0.354223 O\n0.793506 0.101377 0.560755 O\n0.653147 0.750000 0.854223 O\n0.644811 0.250000 0.837937 O\n0.153147 0.750000 0.645777 O\n0.388915 0.250000 0.470970 O\n0.346853 0.250000 0.145777 O\n0.706494 0.601377 0.060755 O\n0.206494 0.601377 0.439245 O\n0.793506 0.398623 0.560755 O\n0.888915 0.250000 0.029030 O\n0.611085 0.750000 0.529030 O\n0.206494 0.898623 0.439245 O\n0.355189 0.750000 0.162063 O\n0.706494 0.898623 0.060755 O\n0.111085 0.750000 0.970970 O\n0.855189 0.750000 0.337937 O\n0.293506 0.398623 0.939245 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
"K",
"S",
"N",
"O"
],
"chemical_system": "K-N-O-S",
"density": 2.398432916030429,
"density_atomic": 0.06617294306527607,
"volume": 604.4766659470191,
"volume_molar": 9.10060892117112,
"formula_full": "K8 S4 N8 O20",
"formula_reduced": "K2SN2O5",
"formula_anonymous": "AB2C2D5",
"energy": -247.97184337,
"energy_per_atom": -6.199296084249999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -234.23184337000004,
"band_gap": 3.2149,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0008139,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:34.788000Z",
"spacegroup": 62
},
{
"id": "mp-18215",
"created_at": "2022-09-04T14:44:17.649215Z",
"structure_string": "Sr2 Fe6 P8 O28\n1.0\n7.091036 0.000000 -2.890655\n0.000000 7.874503 0.000000\n-0.012591 0.000000 9.710098\nSr Fe P O\n2 6 8 28\ndirect\n0.500000 0.500000 0.500000 Sr\n0.500000 0.000000 0.000000 Sr\n0.188727 0.624347 0.026518 Fe\n0.000000 0.000000 0.000000 Fe\n0.188727 0.875653 0.526518 Fe\n0.811273 0.375653 0.973482 Fe\n0.811273 0.124347 0.473482 Fe\n0.000000 0.500000 0.500000 Fe\n0.603840 0.054635 0.703565 P\n0.396160 0.554635 0.796435 P\n0.396160 0.945365 0.296435 P\n0.603840 0.445365 0.203565 P\n0.887490 0.796733 0.692186 P\n0.112510 0.296733 0.807814 P\n0.887490 0.703267 0.192186 P\n0.112510 0.203267 0.307814 P\n0.840547 0.626766 0.610210 O\n0.159453 0.126766 0.889790 O\n0.159453 0.373234 0.389790 O\n0.840547 0.873234 0.110210 O\n0.275272 0.609829 0.633902 O\n0.724728 0.109829 0.866098 O\n0.724728 0.390171 0.366098 O\n0.275272 0.890170 0.133902 O\n0.620091 0.179980 0.589828 O\n0.379909 0.679980 0.910172 O\n0.379910 0.820020 0.410172 O\n0.620091 0.320020 0.089828 O\n0.684698 0.872143 0.677585 O\n0.315302 0.372143 0.822414 O\n0.315302 0.127857 0.322415 O\n0.684698 0.627857 0.177585 O\n0.404603 0.489550 0.194198 O\n0.595397 0.989550 0.305802 O\n0.595397 0.510450 0.805802 O\n0.404603 0.010450 0.694198 O\n0.000559 0.213571 0.139232 O\n0.999441 0.713571 0.360768 O\n0.972056 0.921491 0.613105 O\n0.000559 0.286429 0.639232 O\n0.972056 0.578507 0.113105 O\n0.027944 0.078509 0.386895 O\n0.027944 0.421491 0.886895 O\n0.999441 0.786429 0.860768 O\n",
"nsites": 44,
"nelements": 4,
"elements": [
"Sr",
"Fe",
"P",
"O"
],
"chemical_system": "Fe-O-P-Sr",
"density": 3.6957243436888114,
"density_atomic": 0.08119435703418709,
"volume": 541.9095810004836,
"volume_molar": 7.416944945403487,
"formula_full": "Sr2 Fe6 P8 O28",
"formula_reduced": "SrFe3(P2O7)2",
"formula_anonymous": "AB3C4D14",
"energy": -350.83030614,
"energy_per_atom": -7.973416048636364,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -318.05830614,
"band_gap": 4.004300000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 23.9996216,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:39.144000Z",
"spacegroup": 14
},
{
"id": "mp-1014509",
"created_at": "2022-09-04T14:44:17.653089Z",
"structure_string": "Cr3 N2\n1.0\n2.228781 -3.860362 0.000000\n2.228781 3.860362 0.000000\n0.000000 0.000000 5.028186\nCr N\n3 2\ndirect\n0.000000 0.677361 0.000000 Cr\n0.677361 0.000000 0.000000 Cr\n0.322639 0.322639 0.000000 Cr\n0.666667 0.333333 0.797715 N\n0.333333 0.666667 0.202285 N\n",
"nsites": 5,
"nelements": 2,
"elements": [
"Cr",
"N"
],
"chemical_system": "Cr-N",
"density": 3.5312964193099106,
"density_atomic": 0.057787412044881456,
"volume": 86.5240339213785,
"volume_molar": 10.421198227951123,
"formula_full": "Cr3 N2",
"formula_reduced": "Cr3N2",
"formula_anonymous": "A2B3",
"energy": -42.76328719,
"energy_per_atom": -8.552657438,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -42.04128719,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0017165,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:26.307000Z",
"spacegroup": 150
},
{
"id": "mp-1518922",
"created_at": "2022-09-04T14:44:17.653618Z",
"structure_string": "K1 Pr1 Hf1 W1 O6\n1.0\n0.000000 -4.096154 -4.096154\n4.096154 0.000000 -4.096154\n4.096154 -4.096154 -0.000000\nK Pr Hf W O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 Pr\n-0.000000 0.000000 -0.000000 Hf\n0.500000 0.500000 0.500000 W\n0.749040 0.250960 0.250960 O\n0.250960 0.749040 0.749040 O\n0.749040 0.250960 0.749040 O\n0.250960 0.749040 0.250960 O\n0.749040 0.749040 0.250960 O\n0.250960 0.250960 0.749040 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"K",
"Pr",
"Hf",
"W",
"O"
],
"chemical_system": "Hf-K-O-Pr-W",
"density": 7.7114691944836435,
"density_atomic": 0.07275136999030808,
"volume": 137.45445620243575,
"volume_molar": 8.277700833403232,
"formula_full": "K1 Pr1 Hf1 W1 O6",
"formula_reduced": "KPrHfWO6",
"formula_anonymous": "ABCDE6",
"energy": -87.57867340000001,
"energy_per_atom": -8.75786734,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -79.0186734,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:28.382000Z",
"spacegroup": 216
},
{
"id": "mp-1216581",
"created_at": "2022-09-04T14:44:17.762173Z",
"structure_string": "V4 Fe2 Si2\n1.0\n3.255458 -3.261066 0.000000\n3.255458 3.261066 0.000000\n0.000000 0.000000 4.539958\nV Fe Si\n4 2 2\ndirect\n0.498639 0.498639 0.500000 V\n0.240150 0.004232 0.750000 V\n0.004232 0.240150 0.250000 V\n0.498639 0.498639 0.000000 V\n0.748483 0.005907 0.750000 Fe\n0.005907 0.748483 0.250000 Fe\n0.507150 0.996799 0.250000 Si\n0.996799 0.507150 0.750000 Si\n",
"nsites": 8,
"nelements": 3,
"elements": [
"V",
"Fe",
"Si"
],
"chemical_system": "Fe-Si-V",
"density": 6.40181089068241,
"density_atomic": 0.08299204592973795,
"volume": 96.3947798897848,
"volume_molar": 7.256286662818766,
"formula_full": "V4 Fe2 Si2",
"formula_reduced": "V2FeSi",
"formula_anonymous": "ABC2",
"energy": -67.79980386,
"energy_per_atom": -8.4749754825,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -67.94180386,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0040993,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:26.858000Z",
"spacegroup": 40
},
{
"id": "mp-776733",
"created_at": "2022-09-04T14:44:17.670990Z",
"structure_string": "Li12 V4 F24\n1.0\n2.667289 8.750961 0.000000\n-2.667289 8.750961 0.000000\n0.000000 0.313493 9.426816\nLi V F\n12 4 24\ndirect\n0.138535 0.701338 0.950115 Li\n0.701338 0.138535 0.450115 Li\n0.607812 0.039136 0.819867 Li\n0.178763 0.603773 0.600708 Li\n0.039136 0.607812 0.319867 Li\n0.603773 0.178763 0.100708 Li\n0.396227 0.821237 0.899292 Li\n0.960864 0.392188 0.680133 Li\n0.821237 0.396227 0.399292 Li\n0.392188 0.960864 0.180133 Li\n0.298662 0.861465 0.549885 Li\n0.861465 0.298662 0.049885 Li\n0.500000 0.000000 0.500000 V\n0.000000 0.500000 0.000000 V\n0.796338 0.203662 0.750000 V\n0.203662 0.796338 0.250000 V\n0.748545 0.215703 0.961870 F\n0.998494 0.849282 0.760462 F\n0.501249 0.323190 0.714230 F\n0.215703 0.748545 0.461870 F\n0.849282 0.998494 0.260462 F\n0.323190 0.501249 0.214230 F\n0.322508 0.348654 0.960148 F\n0.348654 0.322508 0.460148 F\n0.845835 0.824379 0.515132 F\n0.824379 0.845835 0.015132 F\n0.892342 0.609925 0.804643 F\n0.390075 0.107658 0.695358 F\n0.609925 0.892342 0.304642 F\n0.107658 0.390075 0.195357 F\n0.175621 0.154165 0.984868 F\n0.154165 0.175621 0.484868 F\n0.651346 0.677492 0.539852 F\n0.677492 0.651346 0.039852 F\n0.676810 0.498751 0.785770 F\n0.150718 0.001506 0.739538 F\n0.784297 0.251455 0.538130 F\n0.498751 0.676810 0.285770 F\n0.001506 0.150718 0.239538 F\n0.251455 0.784297 0.038130 F\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Li",
"V",
"F"
],
"chemical_system": "F-Li-V",
"density": 2.8036807788370597,
"density_atomic": 0.09089482192349935,
"volume": 440.0690727318391,
"volume_molar": 6.625394750284532,
"formula_full": "Li12 V4 F24",
"formula_reduced": "Li3VF6",
"formula_anonymous": "AB3C6",
"energy": -232.235675,
"energy_per_atom": -5.8058918749999995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -214.347675,
"band_gap": 3.8407,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:26.595000Z",
"spacegroup": 15
},
{
"id": "mp-1191328",
"created_at": "2022-09-04T14:44:17.673641Z",
"structure_string": "Ce2 Co12 P7\n1.0\n4.509831 -7.811256 0.000000\n4.509831 7.811256 0.000000\n0.000000 0.000000 3.632828\nCe Co P\n2 12 7\ndirect\n0.333333 0.666667 0.000000 Ce\n0.000000 0.000000 0.500000 Ce\n0.728550 0.961023 0.000000 Co\n0.232473 0.271450 0.000000 Co\n0.038977 0.767527 0.000000 Co\n0.939191 0.452551 0.000000 Co\n0.513361 0.060809 0.000000 Co\n0.547449 0.486639 0.000000 Co\n0.100891 0.385904 0.500000 Co\n0.285012 0.899109 0.500000 Co\n0.614096 0.714988 0.500000 Co\n0.765394 0.209428 0.500000 Co\n0.444034 0.234606 0.500000 Co\n0.790572 0.555966 0.500000 Co\n0.961716 0.224692 0.000000 P\n0.262976 0.038284 0.000000 P\n0.775308 0.737024 0.000000 P\n0.063165 0.623883 0.500000 P\n0.560718 0.936835 0.500000 P\n0.376117 0.439282 0.500000 P\n0.666667 0.333333 0.000000 P\n",
"nsites": 21,
"nelements": 3,
"elements": [
"Ce",
"Co",
"P"
],
"chemical_system": "Ce-Co-P",
"density": 7.812833736262275,
"density_atomic": 0.08204711676211446,
"volume": 255.9504931890163,
"volume_molar": 7.339856655122274,
"formula_full": "Ce2 Co12 P7",
"formula_reduced": "Ce2Co12P7",
"formula_anonymous": "A2B7C12",
"energy": -151.34033807,
"energy_per_atom": -7.206682765238095,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -151.34033807,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.8223737,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:32.350000Z",
"spacegroup": 174
},
{
"id": "mp-1214033",
"created_at": "2022-09-04T14:44:17.678020Z",
"structure_string": "Cd32 As8 P8 I24\n1.0\n13.182867 0.000000 0.000000\n0.000000 13.182867 0.000000\n0.000000 0.000000 13.182867\nCd As P I\n32 8 8 24\ndirect\n0.216182 0.216182 0.216182 Cd\n0.783818 0.783818 0.783818 Cd\n0.283818 0.783818 0.716182 Cd\n0.783818 0.716182 0.283818 Cd\n0.716182 0.216182 0.283818 Cd\n0.216182 0.283818 0.716182 Cd\n0.716182 0.283818 0.783818 Cd\n0.283818 0.716182 0.216182 Cd\n0.012898 0.267427 0.035105 Cd\n0.987102 0.732573 0.964895 Cd\n0.487102 0.732573 0.535105 Cd\n0.987102 0.767427 0.464895 Cd\n0.035105 0.012898 0.267427 Cd\n0.512898 0.267427 0.464895 Cd\n0.012898 0.232573 0.535105 Cd\n0.964895 0.987102 0.732573 Cd\n0.512898 0.232573 0.964895 Cd\n0.535105 0.487102 0.732573 Cd\n0.487102 0.767427 0.035105 Cd\n0.464895 0.512898 0.267427 Cd\n0.464895 0.987102 0.767427 Cd\n0.535105 0.012898 0.232573 Cd\n0.964895 0.512898 0.232573 Cd\n0.035105 0.487102 0.767427 Cd\n0.267427 0.035105 0.012898 Cd\n0.732573 0.964895 0.987102 Cd\n0.767427 0.464895 0.987102 Cd\n0.232573 0.535105 0.012898 Cd\n0.232573 0.964895 0.512898 Cd\n0.767427 0.035105 0.487102 Cd\n0.732573 0.535105 0.487102 Cd\n0.267427 0.464895 0.512898 Cd\n0.102002 0.102002 0.102002 As\n0.897998 0.897998 0.897998 As\n0.397998 0.897998 0.602002 As\n0.897998 0.602002 0.397998 As\n0.602002 0.102002 0.397998 As\n0.102002 0.397998 0.602002 As\n0.602002 0.397998 0.897998 As\n0.397998 0.602002 0.102002 As\n0.451800 0.451800 0.451800 P\n0.548200 0.548200 0.548200 P\n0.048200 0.548200 0.951800 P\n0.548200 0.951800 0.048200 P\n0.951800 0.451800 0.048200 P\n0.451800 0.048200 0.951800 P\n0.951800 0.048200 0.548200 P\n0.048200 0.951800 0.451800 P\n0.184506 0.434860 0.253016 I\n0.815494 0.565140 0.746984 I\n0.315494 0.565140 0.753016 I\n0.815494 0.934860 0.246984 I\n0.253016 0.184506 0.434860 I\n0.684506 0.434860 0.246984 I\n0.184506 0.065140 0.753016 I\n0.746984 0.815494 0.565140 I\n0.684506 0.065140 0.746984 I\n0.753016 0.315494 0.565140 I\n0.315494 0.934860 0.253016 I\n0.246984 0.684506 0.434860 I\n0.246984 0.815494 0.934860 I\n0.753016 0.184506 0.065140 I\n0.746984 0.684506 0.065140 I\n0.253016 0.315494 0.934860 I\n0.434860 0.253016 0.184506 I\n0.565140 0.746984 0.815494 I\n0.934860 0.246984 0.815494 I\n0.065140 0.753016 0.184506 I\n0.065140 0.746984 0.684506 I\n0.934860 0.253016 0.315494 I\n0.565140 0.753016 0.315494 I\n0.434860 0.246984 0.684506 I\n",
"nsites": 72,
"nelements": 4,
"elements": [
"Cd",
"As",
"P",
"I"
],
"chemical_system": "As-Cd-I-P",
"density": 5.428784337129668,
"density_atomic": 0.03142699704675321,
"volume": 2291.023857382469,
"volume_molar": 19.162316880104715,
"formula_full": "Cd32 As8 P8 I24",
"formula_reduced": "Cd4AsPI3",
"formula_anonymous": "ABC3D4",
"energy": -180.95450554,
"energy_per_atom": -2.513257021388889,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -171.85850554,
"band_gap": 1.4478000000000002,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 7.59e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:43.871000Z",
"spacegroup": 205
},
{
"id": "mp-1025027",
"created_at": "2022-09-04T14:44:17.682244Z",
"structure_string": "Ho1 B2 Rh3\n1.0\n2.713530 -4.699971 0.000000\n2.713530 4.699971 0.000000\n0.000000 0.000000 3.129264\nHo B Rh\n1 2 3\ndirect\n0.000000 0.000000 0.500000 Ho\n0.666667 0.333333 0.500000 B\n0.333333 0.666667 0.500000 B\n0.000000 0.500000 0.000000 Rh\n0.500000 0.500000 0.000000 Rh\n0.500000 0.000000 0.000000 Rh\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Ho",
"B",
"Rh"
],
"chemical_system": "B-Ho-Rh",
"density": 10.30357839578025,
"density_atomic": 0.07517081263366428,
"volume": 79.81821387564696,
"volume_molar": 8.011275319515518,
"formula_full": "Ho1 B2 Rh3",
"formula_reduced": "HoB2Rh3",
"formula_anonymous": "AB2C3",
"energy": -44.27419584,
"energy_per_atom": -7.379032639999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -44.27419584,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0011259,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:29.615000Z",
"spacegroup": 191
}
]
}