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=band_gap&page=15",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=band_gap&page=13",
"results": [
{
"id": "mp-699707",
"created_at": "2022-09-04T14:39:48.271672Z",
"structure_string": "V12 Cu24 Bi12 O72\n1.0\n7.889556 0.000000 0.000000\n0.000000 13.685364 0.000000\n0.000000 7.545103 14.649729\nV Cu Bi O\n12 24 12 72\ndirect\n0.521592 0.375454 0.315824 V\n0.978231 0.729530 0.459190 V\n0.495907 0.961865 0.346597 V\n0.004093 0.961865 0.846597 V\n0.478408 0.624546 0.684176 V\n0.521769 0.729530 0.959190 V\n0.021769 0.270470 0.540810 V\n0.021592 0.624546 0.184176 V\n0.995907 0.038135 0.153403 V\n0.478231 0.270470 0.040810 V\n0.504093 0.038135 0.653403 V\n0.978408 0.375454 0.815824 V\n0.188494 0.868026 0.056172 Cu\n0.183368 0.525932 0.398011 Cu\n0.816632 0.474068 0.601989 Cu\n0.792378 0.198355 0.732868 Cu\n0.196600 0.206313 0.740077 Cu\n0.315257 0.139485 0.448256 Cu\n0.316632 0.525932 0.898011 Cu\n0.207622 0.801645 0.267132 Cu\n0.683368 0.474068 0.101989 Cu\n0.684743 0.860515 0.551744 Cu\n0.303400 0.206313 0.240077 Cu\n0.311506 0.868026 0.556172 Cu\n0.803400 0.793687 0.259923 Cu\n0.811506 0.131974 0.943828 Cu\n0.688494 0.131974 0.443828 Cu\n0.184743 0.139485 0.948256 Cu\n0.819656 0.519974 0.395890 Cu\n0.180344 0.480026 0.604110 Cu\n0.696600 0.793687 0.759923 Cu\n0.292378 0.801645 0.767132 Cu\n0.680344 0.519974 0.895890 Cu\n0.319656 0.480026 0.104110 Cu\n0.707622 0.198355 0.232868 Cu\n0.815257 0.860515 0.051744 Cu\n0.485343 0.343072 0.561044 Bi\n0.514657 0.656928 0.438956 Bi\n0.013888 0.031818 0.378030 Bi\n0.513888 0.968182 0.121970 Bi\n0.515793 0.338548 0.787087 Bi\n0.484207 0.661452 0.212913 Bi\n0.014657 0.343072 0.061044 Bi\n0.986112 0.968182 0.621970 Bi\n0.486112 0.031818 0.878030 Bi\n0.985343 0.656928 0.938956 Bi\n0.015793 0.661452 0.712913 Bi\n0.984207 0.338548 0.287087 Bi\n0.500138 0.769914 0.838185 O\n0.680201 0.953483 0.695125 O\n0.720516 0.766471 0.976309 O\n0.129289 0.432758 0.854381 O\n0.320613 0.347132 0.671341 O\n0.870367 0.202574 0.511865 O\n0.779484 0.766471 0.476309 O\n0.326424 0.958439 0.699111 O\n0.005591 0.565533 0.305567 O\n0.988848 0.145564 0.184070 O\n0.503733 0.584417 0.029825 O\n0.174462 0.005292 0.502126 O\n0.999862 0.769914 0.338185 O\n0.180201 0.046517 0.804875 O\n0.676374 0.341666 0.670828 O\n0.003733 0.415583 0.470175 O\n0.994409 0.434467 0.694433 O\n0.779965 0.405061 0.842759 O\n0.337939 0.817905 0.160753 O\n0.998625 0.228925 0.865633 O\n0.629289 0.567242 0.645619 O\n0.826424 0.041561 0.800889 O\n0.819799 0.953483 0.195125 O\n0.501375 0.228925 0.365633 O\n0.870711 0.567242 0.145619 O\n0.220516 0.233529 0.523691 O\n0.629633 0.202574 0.011865 O\n0.505591 0.434467 0.194433 O\n0.825538 0.994708 0.497874 O\n0.001375 0.771075 0.134367 O\n0.175371 0.503037 0.001826 O\n0.720035 0.405061 0.342759 O\n0.129633 0.797426 0.488135 O\n0.837939 0.182095 0.339247 O\n0.000138 0.230086 0.661815 O\n0.823626 0.341666 0.170828 O\n0.006183 0.910472 0.967137 O\n0.820613 0.652868 0.828659 O\n0.173576 0.958439 0.199111 O\n0.325538 0.005292 0.002126 O\n0.836132 0.811761 0.655296 O\n0.220035 0.594939 0.157241 O\n0.488848 0.854436 0.315930 O\n0.499862 0.230086 0.161815 O\n0.179387 0.347132 0.171341 O\n0.993817 0.089528 0.032863 O\n0.496267 0.415583 0.970175 O\n0.279484 0.233529 0.023691 O\n0.370367 0.797426 0.988135 O\n0.674462 0.994708 0.997874 O\n0.162061 0.817905 0.660753 O\n0.996267 0.584417 0.529825 O\n0.824629 0.496963 0.998174 O\n0.675371 0.496963 0.498174 O\n0.662061 0.182095 0.839247 O\n0.324629 0.503037 0.501826 O\n0.679387 0.652868 0.328659 O\n0.336132 0.188239 0.844704 O\n0.319799 0.046517 0.304875 O\n0.511152 0.145564 0.684070 O\n0.163868 0.188239 0.344704 O\n0.011152 0.854436 0.815930 O\n0.370711 0.432758 0.354381 O\n0.176374 0.658334 0.829172 O\n0.493817 0.910472 0.467137 O\n0.506183 0.089528 0.532863 O\n0.323626 0.658334 0.329172 O\n0.498625 0.771075 0.634367 O\n0.494409 0.565533 0.805567 O\n0.279965 0.594939 0.657241 O\n0.663868 0.811761 0.155296 O\n0.673576 0.041561 0.300889 O\n",
"nsites": 120,
"nelements": 4,
"elements": [
"V",
"Cu",
"Bi",
"O"
],
"chemical_system": "Bi-Cu-O-V",
"density": 6.08482690417305,
"density_atomic": 0.07586522301869837,
"volume": 1581.7524186335522,
"volume_molar": 7.9379464270680815,
"formula_full": "V12 Cu24 Bi12 O72",
"formula_reduced": "VCu2BiO6",
"formula_anonymous": "ABC2D6",
"energy": -802.22879585,
"energy_per_atom": -6.685239965416667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -732.36479585,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.9186313,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:43.637000Z",
"spacegroup": 14
},
{
"id": "mp-770963",
"created_at": "2022-09-04T14:39:48.276951Z",
"structure_string": "V2 Ni3 Te3 O16\n1.0\n3.031181 5.271040 0.000000\n-3.031181 5.271040 0.000000\n0.000000 0.197954 9.215280\nV Ni Te O\n2 3 3 16\ndirect\n0.681349 0.681349 0.495019 V\n0.360144 0.360144 0.038849 V\n0.827243 0.827243 0.792589 Ni\n0.169274 0.668261 0.295332 Ni\n0.668261 0.169274 0.295332 Ni\n0.329023 0.826855 0.785205 Te\n0.826855 0.329023 0.785205 Te\n0.169424 0.169424 0.288398 Te\n0.346653 0.839667 0.400055 O\n0.513249 0.513249 0.660545 O\n0.650695 0.650695 0.904026 O\n0.000884 0.000884 0.675456 O\n0.010122 0.010122 0.193082 O\n0.839667 0.346653 0.400055 O\n0.504761 0.947154 0.664773 O\n0.947154 0.504761 0.664773 O\n0.157966 0.157966 0.890747 O\n0.824546 0.824546 0.407907 O\n0.050743 0.467560 0.151466 O\n0.467560 0.050743 0.151466 O\n0.323318 0.323318 0.398046 O\n0.174771 0.671983 0.896839 O\n0.484208 0.484208 0.152329 O\n0.671983 0.174771 0.896839 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"V",
"Ni",
"Te",
"O"
],
"chemical_system": "Ni-O-Te-V",
"density": 5.1695769993765905,
"density_atomic": 0.08150129859276331,
"volume": 294.4738355632902,
"volume_molar": 7.389012032913448,
"formula_full": "V2 Ni3 Te3 O16",
"formula_reduced": "V2Ni3Te3O16",
"formula_anonymous": "A2B3C3D16",
"energy": -161.88333039000003,
"energy_per_atom": -6.745138766250001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -139.86833039,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9992891,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:25.468000Z",
"spacegroup": 8
},
{
"id": "mp-1074467",
"created_at": "2022-09-04T14:39:48.668357Z",
"structure_string": "Mg8 Si6\n1.0\n5.621582 0.000000 0.000000\n-1.162747 6.258254 0.000000\n-2.237437 -2.798064 7.717417\nMg Si\n8 6\ndirect\n0.775799 0.825605 0.320584 Mg\n0.312700 0.653276 0.586241 Mg\n0.729524 0.006247 0.952568 Mg\n0.270476 0.993753 0.047432 Mg\n0.224201 0.174395 0.679416 Mg\n0.177630 0.500864 0.162358 Mg\n0.822370 0.499136 0.837642 Mg\n0.687300 0.346724 0.413759 Mg\n0.094826 0.204200 0.322365 Si\n0.325323 0.929848 0.367639 Si\n0.905174 0.795800 0.677635 Si\n0.622274 0.403148 0.085735 Si\n0.674677 0.070152 0.632361 Si\n0.377726 0.596852 0.914265 Si\n",
"nsites": 14,
"nelements": 2,
"elements": [
"Mg",
"Si"
],
"chemical_system": "Mg-Si",
"density": 2.2198099050942846,
"density_atomic": 0.05156373083830581,
"volume": 271.5086703850304,
"volume_molar": 11.67902450442212,
"formula_full": "Mg8 Si6",
"formula_reduced": "Mg4Si3",
"formula_anonymous": "A3B4",
"energy": -45.30339204,
"energy_per_atom": -3.2359565742857144,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -45.72939204,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.001162,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:39.387000Z",
"spacegroup": 2
},
{
"id": "mp-1173276",
"created_at": "2022-09-04T14:39:48.281398Z",
"structure_string": "Sr4 La4 Fe2 Cu6 O20\n1.0\n3.990961 0.000000 0.000000\n0.000000 10.701725 0.000000\n0.000000 0.000000 10.781597\nSr La Fe Cu O\n4 4 2 6 20\ndirect\n0.500000 0.518418 0.251464 Sr\n0.500000 0.481582 0.748536 Sr\n0.500000 0.018418 0.248536 Sr\n0.500000 0.981582 0.751464 Sr\n0.500000 0.255030 0.471491 La\n0.500000 0.744970 0.528509 La\n0.500000 0.244970 0.971491 La\n0.500000 0.755030 0.028509 La\n0.000000 0.000000 0.000000 Fe\n0.000000 0.500000 0.500000 Fe\n0.000000 0.000000 0.500000 Cu\n0.000000 0.500000 0.000000 Cu\n0.000000 0.231965 0.728719 Cu\n0.000000 0.731965 0.771281 Cu\n0.000000 0.268035 0.228719 Cu\n0.000000 0.768035 0.271281 Cu\n0.000000 0.397205 0.346539 O\n0.000000 0.335199 0.589302 O\n0.000000 0.102795 0.846539 O\n0.000000 0.664801 0.410698 O\n0.000000 0.602795 0.653461 O\n0.000000 0.371553 0.883577 O\n0.000000 0.871553 0.616423 O\n0.000000 0.835199 0.910698 O\n0.500000 0.000000 0.000000 O\n0.500000 0.267867 0.228051 O\n0.500000 0.000000 0.500000 O\n0.500000 0.232133 0.728051 O\n0.500000 0.500000 0.000000 O\n0.500000 0.767867 0.271949 O\n0.500000 0.732133 0.771949 O\n0.500000 0.500000 0.500000 O\n0.000000 0.128447 0.383577 O\n0.000000 0.164801 0.089302 O\n0.000000 0.628447 0.116423 O\n0.000000 0.897205 0.153461 O\n",
"nsites": 36,
"nelements": 5,
"elements": [
"Sr",
"La",
"Fe",
"Cu",
"O"
],
"chemical_system": "Cu-Fe-La-O-Sr",
"density": 6.199044107864532,
"density_atomic": 0.07817864440129503,
"volume": 460.4838095581465,
"volume_molar": 7.703050885722754,
"formula_full": "Sr4 La4 Fe2 Cu6 O20",
"formula_reduced": "Sr2La2FeCu3O10",
"formula_anonymous": "AB2C2D3E10",
"energy": -253.1859286,
"energy_per_atom": -7.032942461111111,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -234.9339286,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.4277586,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:42.706000Z",
"spacegroup": 55
},
{
"id": "mp-1186819",
"created_at": "2022-09-04T14:39:48.209360Z",
"structure_string": "Rb4 Mg2\n1.0\n2.226736 9.713351 0.000000\n-2.226736 9.713351 0.000000\n0.000000 2.322908 8.675127\nRb Mg\n4 2\ndirect\n0.880628 0.880628 0.561835 Rb\n0.119372 0.119372 0.438165 Rb\n0.842923 0.842923 0.092759 Rb\n0.157077 0.157077 0.907241 Rb\n0.497669 0.497669 0.824409 Mg\n0.502331 0.502331 0.175591 Mg\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Rb",
"Mg"
],
"chemical_system": "Mg-Rb",
"density": 1.7278481670040944,
"density_atomic": 0.015988495544270773,
"volume": 375.269829696391,
"volume_molar": 37.66546229021491,
"formula_full": "Rb4 Mg2",
"formula_reduced": "Rb2Mg",
"formula_anonymous": "AB2",
"energy": -5.81184339,
"energy_per_atom": -0.968640565,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -5.81184339,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.3689947,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:25.801000Z",
"spacegroup": 12
},
{
"id": "mp-16320",
"created_at": "2022-09-04T14:39:48.354171Z",
"structure_string": "Mn1 Cu2 Sb1\n1.0\n0.000000 3.147423 3.147423\n3.147423 0.000000 3.147423\n3.147423 3.147423 0.000000\nMn Cu Sb\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Mn\n0.750000 0.750000 0.750000 Cu\n0.250000 0.250000 0.250000 Cu\n0.500000 0.500000 0.500000 Sb\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Mn",
"Cu",
"Sb"
],
"chemical_system": "Cu-Mn-Sb",
"density": 8.08960465106064,
"density_atomic": 0.06414527232881949,
"volume": 62.35845378433075,
"volume_molar": 9.388284656629862,
"formula_full": "Mn1 Cu2 Sb1",
"formula_reduced": "MnCu2Sb",
"formula_anonymous": "ABC2",
"energy": -20.78258074,
"energy_per_atom": -5.195645185,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -20.59058074,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9633812,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:32.114000Z",
"spacegroup": 225
},
{
"id": "mp-3276",
"created_at": "2022-09-04T14:39:48.055018Z",
"structure_string": "Nb8 Cr4 Si10\n1.0\n-2.479333 3.946406 8.146940\n2.479333 -3.946406 8.146940\n2.479333 3.946406 -8.146940\nNb Cr Si\n8 4 10\ndirect\n0.192121 0.936356 0.255764 Nb\n0.807879 0.063644 0.744236 Nb\n0.319408 0.563644 0.755764 Nb\n0.680592 0.436356 0.244236 Nb\n0.029845 0.643402 0.386443 Nb\n0.970155 0.356598 0.613557 Nb\n0.743040 0.856598 0.886443 Nb\n0.256960 0.143402 0.113557 Nb\n0.693450 0.943450 0.250000 Cr\n0.306550 0.556550 0.250000 Cr\n0.306550 0.056550 0.750000 Cr\n0.693450 0.443450 0.750000 Cr\n0.000000 0.250000 0.250000 Si\n0.000000 0.750000 0.750000 Si\n0.652484 0.570424 0.082060 Si\n0.347516 0.429576 0.917940 Si\n0.511636 0.929576 0.582060 Si\n0.488364 0.070424 0.417940 Si\n0.988167 0.782056 0.206110 Si\n0.011833 0.217944 0.793890 Si\n0.575946 0.282056 0.293890 Si\n0.424054 0.717944 0.706110 Si\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Nb",
"Cr",
"Si"
],
"chemical_system": "Cr-Nb-Si",
"density": 6.41653477694106,
"density_atomic": 0.06899721289076904,
"volume": 318.85345912201797,
"volume_molar": 8.728092784753173,
"formula_full": "Nb8 Cr4 Si10",
"formula_reduced": "Nb4Cr2Si5",
"formula_anonymous": "A2B4C5",
"energy": -184.47865077,
"energy_per_atom": -8.385393216818182,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -185.18865077,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0189906,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:30.610000Z",
"spacegroup": 72
},
{
"id": "mp-1073935",
"created_at": "2022-09-04T14:39:47.860866Z",
"structure_string": "Mg12 Si10\n1.0\n4.228059 0.000000 0.000000\n0.048900 6.860472 0.000000\n0.422589 0.501054 14.319435\nMg Si\n12 10\ndirect\n0.577312 0.377103 0.047668 Mg\n0.547598 0.822679 0.431266 Mg\n0.089821 0.231612 0.727455 Mg\n0.563588 0.987574 0.217591 Mg\n0.556520 0.474584 0.288948 Mg\n0.595618 0.505561 0.806263 Mg\n0.063264 0.999050 0.556223 Mg\n0.038240 0.505247 0.487849 Mg\n0.068986 0.648903 0.147615 Mg\n0.587805 0.043977 0.881679 Mg\n0.090116 0.689911 0.929120 Mg\n0.077139 0.045778 0.050727 Mg\n0.543691 0.222695 0.443156 Si\n0.593516 0.297653 0.609933 Si\n0.086429 0.306258 0.909099 Si\n0.061334 0.273300 0.196071 Si\n0.058323 0.768230 0.322447 Si\n0.460581 0.666092 0.610901 Si\n0.102261 0.762350 0.740475 Si\n0.054024 0.122006 0.352988 Si\n0.578632 0.790211 0.042665 Si\n0.601650 0.962885 0.696333 Si\n",
"nsites": 22,
"nelements": 2,
"elements": [
"Mg",
"Si"
],
"chemical_system": "Mg-Si",
"density": 2.2888379710287814,
"density_atomic": 0.052966559434930525,
"volume": 415.3564104352865,
"volume_molar": 11.369703496407402,
"formula_full": "Mg12 Si10",
"formula_reduced": "Mg6Si5",
"formula_anonymous": "A5B6",
"energy": -72.21816876000001,
"energy_per_atom": -3.2826440345454553,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -72.92816876,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0012093,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:37.270000Z",
"spacegroup": 1
},
{
"id": "mp-780233",
"created_at": "2022-09-04T14:39:48.059650Z",
"structure_string": "Li7 Ti14 O28\n1.0\n-7.866256 0.000000 0.000000\n3.928237 6.838891 0.000000\n-0.507050 -1.664522 -10.507058\nLi Ti O\n7 14 28\ndirect\n0.042563 0.182388 0.781304 Li\n0.319879 0.612243 0.777599 Li\n0.606869 0.053123 0.781203 Li\n0.745780 0.545313 0.737429 Li\n0.251932 0.249999 0.221152 Li\n0.589699 0.960071 0.263916 Li\n0.959807 0.805743 0.221001 Li\n0.227257 0.080522 0.504114 Ti\n0.055321 0.349578 0.496306 Ti\n0.351679 0.780117 0.496883 Ti\n0.644053 0.217563 0.503163 Ti\n0.930124 0.643697 0.495747 Ti\n0.501062 0.504066 0.495417 Ti\n0.786963 0.921481 0.504482 Ti\n0.146783 0.720212 0.995342 Ti\n0.417760 0.132251 0.996358 Ti\n0.700087 0.560094 0.006648 Ti\n0.288763 0.436729 0.007783 Ti\n0.585557 0.857270 0.994984 Ti\n0.861700 0.298345 0.017469 Ti\n0.990517 0.989756 0.991540 Ti\n0.229155 0.168575 0.899299 O\n0.093276 0.448427 0.898733 O\n0.381893 0.875545 0.888615 O\n0.662553 0.304932 0.903130 O\n0.933636 0.727108 0.899220 O\n0.516028 0.591334 0.894481 O\n0.808633 0.039363 0.892719 O\n0.172509 0.856974 0.592972 O\n0.461920 0.293847 0.601688 O\n0.742830 0.707361 0.603678 O\n0.031940 0.146356 0.601034 O\n0.316388 0.572089 0.597550 O\n0.600000 0.999968 0.601598 O\n0.883730 0.432769 0.604289 O\n0.117100 0.571732 0.402829 O\n0.405803 0.000126 0.399854 O\n0.685850 0.430099 0.403625 O\n0.971864 0.860923 0.400493 O\n0.253915 0.282495 0.400565 O\n0.544665 0.724581 0.400494 O\n0.821044 0.135821 0.399375 O\n0.187449 0.977241 0.103398 O\n0.471037 0.391886 0.104493 O\n0.057132 0.258221 0.101775 O\n0.346863 0.698540 0.094959 O\n0.624156 0.111359 0.098771 O\n0.916905 0.559975 0.103645 O\n0.770221 0.832309 0.105997 O\n",
"nsites": 49,
"nelements": 3,
"elements": [
"Li",
"Ti",
"O"
],
"chemical_system": "Li-O-Ti",
"density": 3.427492082042368,
"density_atomic": 0.08668844096320778,
"volume": 565.2426027686497,
"volume_molar": 6.946878606982805,
"formula_full": "Li7 Ti14 O28",
"formula_reduced": "LiTi2O4",
"formula_anonymous": "AB2C4",
"energy": -416.93886108,
"energy_per_atom": -8.508956348571429,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -397.70286108,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.8797771,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:27.410000Z",
"spacegroup": 1
},
{
"id": "mp-19759",
"created_at": "2022-09-04T14:39:48.343625Z",
"structure_string": "Ba1 Y1 Co2 O5\n1.0\n3.907875 0.000000 0.000000\n0.000000 3.907875 0.000000\n0.000000 0.000000 7.691641\nBa Y Co O\n1 1 2 5\ndirect\n0.000000 0.000000 0.000000 Ba\n0.000000 0.000000 0.500000 Y\n0.500000 0.500000 0.260783 Co\n0.500000 0.500000 0.739217 Co\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.683539 O\n0.500000 0.000000 0.316461 O\n0.000000 0.500000 0.316461 O\n0.000000 0.500000 0.683539 O\n",
"nsites": 9,
"nelements": 4,
"elements": [
"Ba",
"Y",
"Co",
"O"
],
"chemical_system": "Ba-Co-O-Y",
"density": 5.995331292424629,
"density_atomic": 0.0766200050782383,
"volume": 117.4627956603489,
"volume_molar": 7.859749883663758,
"formula_full": "Ba1 Y1 Co2 O5",
"formula_reduced": "BaYCo2O5",
"formula_anonymous": "ABC2D5",
"energy": -68.6319074,
"energy_per_atom": -7.625767488888889,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -61.92090739999999,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.5513954,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:44.008000Z",
"spacegroup": 123
},
{
"id": "mp-9529",
"created_at": "2022-09-04T14:39:48.315086Z",
"structure_string": "Dy4 Ge4 Rh4\n1.0\n4.345081 0.000000 0.000000\n0.000000 6.962464 0.000000\n0.000000 0.000000 7.557073\nDy Ge Rh\n4 4 4\ndirect\n0.250000 0.998400 0.303362 Dy\n0.250000 0.498400 0.196638 Dy\n0.750000 0.001600 0.696638 Dy\n0.750000 0.501600 0.803362 Dy\n0.250000 0.290918 0.601768 Ge\n0.250000 0.790918 0.898232 Ge\n0.750000 0.709082 0.398232 Ge\n0.750000 0.209082 0.101768 Ge\n0.250000 0.160896 0.928309 Rh\n0.250000 0.660896 0.571691 Rh\n0.750000 0.839104 0.071691 Rh\n0.750000 0.339104 0.428309 Rh\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Dy",
"Ge",
"Rh"
],
"chemical_system": "Dy-Ge-Rh",
"density": 9.821318402625156,
"density_atomic": 0.05248881753180541,
"volume": 228.62012451944918,
"volume_molar": 11.473188086873751,
"formula_full": "Dy4 Ge4 Rh4",
"formula_reduced": "DyGeRh",
"formula_anonymous": "ABC",
"energy": -78.12473851,
"energy_per_atom": -6.510394875833334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -78.12473851,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 9.91e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:38.370000Z",
"spacegroup": 62
},
{
"id": "mp-1205765",
"created_at": "2022-09-04T14:39:48.794500Z",
"structure_string": "Ba2 Zn2 Sb4\n1.0\n-2.264018 2.264018 12.163101\n2.264018 -2.264018 12.163101\n2.264018 2.264018 -12.163101\nBa Zn Sb\n2 2 4\ndirect\n0.116610 0.116610 0.000000 Ba\n0.883390 0.883390 0.000000 Ba\n0.750000 0.250000 0.500000 Zn\n0.250000 0.750000 0.500000 Zn\n0.317690 0.317690 0.000000 Sb\n0.682310 0.682310 0.000000 Sb\n0.500000 0.000000 0.500000 Sb\n0.000000 0.500000 0.500000 Sb\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Ba",
"Zn",
"Sb"
],
"chemical_system": "Ba-Sb-Zn",
"density": 5.94290935717588,
"density_atomic": 0.03207937747409756,
"volume": 249.381397954483,
"volume_molar": 18.77262351759341,
"formula_full": "Ba2 Zn2 Sb4",
"formula_reduced": "BaZnSb2",
"formula_anonymous": "ABC2",
"energy": -28.44110707,
"energy_per_atom": -3.55513838375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -27.67310707,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0062903,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:42.520000Z",
"spacegroup": 139
}
]
}