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=-formation_energy&page=44",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-formation_energy&page=42",
"results": [
{
"id": "mp-1200514",
"created_at": "2022-09-04T14:43:53.227607Z",
"structure_string": "Cu4 B8 P8 H24 O48\n1.0\n7.988088 0.000000 0.000000\n0.000000 13.703957 0.000000\n0.000000 0.000000 8.553393\nCu B P H O\n4 8 8 24 48\ndirect\n0.500000 0.000000 0.500000 Cu\n0.500000 0.500000 0.000000 Cu\n0.000000 0.000000 0.000000 Cu\n0.000000 0.500000 0.500000 Cu\n0.255444 0.824441 0.421913 B\n0.744556 0.324441 0.078087 B\n0.244556 0.175559 0.921913 B\n0.755444 0.675559 0.578087 B\n0.744556 0.175559 0.578087 B\n0.255444 0.675559 0.921913 B\n0.755444 0.824441 0.078087 B\n0.244556 0.324441 0.421913 B\n0.591526 0.795890 0.367705 P\n0.408474 0.295890 0.132295 P\n0.908474 0.204110 0.867705 P\n0.091526 0.704110 0.632295 P\n0.408474 0.204110 0.632295 P\n0.591526 0.704110 0.867705 P\n0.091526 0.795890 0.132295 P\n0.908474 0.295890 0.367705 P\n0.208805 0.971382 0.377943 H\n0.791195 0.471382 0.122057 H\n0.291195 0.028618 0.877943 H\n0.708805 0.528618 0.622057 H\n0.791195 0.028618 0.622057 H\n0.208805 0.528618 0.877943 H\n0.708805 0.971382 0.122057 H\n0.291195 0.471382 0.377943 H\n0.373449 0.885411 0.791550 H\n0.626551 0.385411 0.708450 H\n0.126551 0.114589 0.291550 H\n0.873449 0.614589 0.208450 H\n0.626551 0.114589 0.208450 H\n0.373449 0.614589 0.291550 H\n0.873449 0.885411 0.708450 H\n0.126551 0.385411 0.791550 H\n0.530876 0.941365 0.844116 H\n0.469124 0.441365 0.655884 H\n0.969124 0.058635 0.344116 H\n0.030876 0.558635 0.155884 H\n0.469124 0.058635 0.155884 H\n0.530876 0.558635 0.344116 H\n0.030876 0.941365 0.655884 H\n0.969124 0.441365 0.844116 H\n0.635951 0.885544 0.463064 O\n0.364049 0.385544 0.036936 O\n0.864049 0.114456 0.963064 O\n0.135951 0.614456 0.536936 O\n0.364049 0.114456 0.536936 O\n0.635951 0.614456 0.963064 O\n0.135951 0.885544 0.036936 O\n0.864049 0.385544 0.463064 O\n0.403725 0.765158 0.382053 O\n0.596275 0.265158 0.117947 O\n0.096275 0.234842 0.882053 O\n0.903725 0.734842 0.617947 O\n0.596275 0.234842 0.617947 O\n0.403725 0.734842 0.882053 O\n0.903725 0.765158 0.117947 O\n0.096275 0.265158 0.382053 O\n0.617686 0.806760 0.188511 O\n0.382314 0.306760 0.311489 O\n0.882314 0.193240 0.688511 O\n0.117686 0.693240 0.811489 O\n0.382314 0.193240 0.811489 O\n0.617686 0.693240 0.688511 O\n0.117686 0.806760 0.311489 O\n0.882314 0.306760 0.188511 O\n0.697343 0.705974 0.418746 O\n0.302657 0.205974 0.081254 O\n0.802657 0.294026 0.918746 O\n0.197343 0.794026 0.581254 O\n0.302657 0.294026 0.581254 O\n0.697343 0.794026 0.918746 O\n0.197343 0.705974 0.081254 O\n0.802657 0.205974 0.418746 O\n0.294094 0.928509 0.429119 O\n0.705906 0.428509 0.070881 O\n0.205906 0.071491 0.929119 O\n0.794094 0.571491 0.570881 O\n0.705906 0.071491 0.570881 O\n0.294094 0.571491 0.929119 O\n0.794094 0.928509 0.070881 O\n0.205906 0.428509 0.429119 O\n0.424743 0.950334 0.789114 O\n0.575257 0.450334 0.710886 O\n0.075257 0.049666 0.289114 O\n0.924743 0.549666 0.210886 O\n0.575257 0.049666 0.210886 O\n0.424743 0.549666 0.289114 O\n0.924743 0.950334 0.710886 O\n0.075257 0.450334 0.789114 O\n",
"nsites": 92,
"nelements": 5,
"elements": [
"Cu",
"B",
"P",
"H",
"O"
],
"chemical_system": "B-Cu-H-O-P",
"density": 2.448483693959819,
"density_atomic": 0.09825633769138258,
"volume": 936.3263699993239,
"volume_molar": 6.129009997212794,
"formula_full": "Cu4 B8 P8 H24 O48",
"formula_reduced": "CuB2P2(HO2)6",
"formula_anonymous": "AB2C2D6E12",
"energy": -617.04743849,
"energy_per_atom": -6.707037374891304,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -584.07143849,
"band_gap": 1.206,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 4.2377353,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:22.065000Z",
"spacegroup": 61
},
{
"id": "mp-1189139",
"created_at": "2022-09-04T14:43:53.229039Z",
"structure_string": "Th4 Fe14\n1.0\n-2.561193 -4.436116 0.000000\n-5.122386 0.000000 0.000000\n-2.561193 -1.478705 -12.329425\nTh Fe\n4 14\ndirect\n0.949061 0.949061 0.152818 Th\n0.050939 0.050939 0.847182 Th\n0.851575 0.851575 0.445274 Th\n0.148425 0.148425 0.554726 Th\n0.500000 0.500000 0.500000 Fe\n0.722407 0.722407 0.832778 Fe\n0.277593 0.277593 0.167222 Fe\n0.611279 0.611279 0.166162 Fe\n0.388721 0.388721 0.833838 Fe\n0.000000 0.500000 0.000000 Fe\n0.500000 0.000000 0.000000 Fe\n0.500000 0.500000 0.000000 Fe\n0.389700 0.389700 0.329205 Fe\n0.891395 0.389700 0.329205 Fe\n0.389700 0.891395 0.329205 Fe\n0.610300 0.610300 0.670795 Fe\n0.108605 0.610300 0.670795 Fe\n0.610300 0.108605 0.670795 Fe\n",
"nsites": 18,
"nelements": 2,
"elements": [
"Th",
"Fe"
],
"chemical_system": "Fe-Th",
"density": 10.134974919178434,
"density_atomic": 0.06424724156796957,
"volume": 280.1676704042947,
"volume_molar": 9.373384153199716,
"formula_full": "Th4 Fe14",
"formula_reduced": "Th2Fe7",
"formula_anonymous": "A2B7",
"energy": -149.33274657,
"energy_per_atom": -8.296263698333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -149.33274657,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 27.7636607,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:22.975000Z",
"spacegroup": 166
},
{
"id": "mp-1219744",
"created_at": "2022-09-04T14:43:53.233011Z",
"structure_string": "Pr3 Y3\n1.0\n17.700367 -1.834835 0.000000\n17.700367 1.834835 0.000000\n17.510167 0.000000 3.172331\nPr Y\n3 3\ndirect\n0.001358 0.001358 0.001358 Pr\n0.499650 0.499650 0.499650 Pr\n0.610419 0.610419 0.610419 Pr\n0.110581 0.110581 0.110581 Y\n0.888316 0.888316 0.888316 Y\n0.389676 0.389676 0.389676 Y\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Pr",
"Y"
],
"chemical_system": "Pr-Y",
"density": 5.555947219794125,
"density_atomic": 0.029118129460883276,
"volume": 206.05719224032856,
"volume_molar": 20.681756938027306,
"formula_full": "Pr3 Y3",
"formula_reduced": "PrY",
"formula_anonymous": "AB",
"energy": -33.56716299,
"energy_per_atom": -5.594527165,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -33.56716299,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0421675,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:21.055000Z",
"spacegroup": 160
},
{
"id": "mp-1076610",
"created_at": "2022-09-04T14:43:53.240268Z",
"structure_string": "La7 Sm1 Mn1 Fe7 O24\n1.0\n5.578746 -5.577610 0.000000\n5.578746 5.577610 0.000000\n0.002272 0.000000 7.888734\nLa Sm Mn Fe O\n7 1 1 7 24\ndirect\n0.749269 0.250113 0.749269 La\n0.250653 0.250653 0.749670 La\n0.749670 0.250653 0.250653 La\n0.250884 0.250884 0.250884 La\n0.250113 0.749269 0.749269 La\n0.749269 0.749269 0.250113 La\n0.250653 0.749670 0.250653 La\n0.751356 0.751356 0.751356 Sm\n0.500610 0.500610 0.500610 Mn\n0.500394 0.999444 0.999444 Fe\n0.999600 0.999600 0.999600 Fe\n0.500595 0.999133 0.500595 Fe\n0.999444 0.999444 0.500394 Fe\n0.500595 0.500595 0.999133 Fe\n0.999444 0.500394 0.999444 Fe\n0.999133 0.500595 0.500595 Fe\n0.500428 0.250055 0.999811 O\n0.999745 0.249977 0.999745 O\n0.500309 0.247979 0.500309 O\n0.999811 0.250055 0.500428 O\n0.502011 0.749861 0.998114 O\n0.997446 0.749937 0.997446 O\n0.501441 0.751982 0.501441 O\n0.998114 0.749861 0.502011 O\n0.502011 0.998114 0.749861 O\n0.997446 0.997446 0.749937 O\n0.500428 0.999811 0.250055 O\n0.999745 0.999745 0.249977 O\n0.501441 0.501441 0.751982 O\n0.998114 0.502011 0.749861 O\n0.500309 0.500309 0.247979 O\n0.999811 0.500428 0.250055 O\n0.749937 0.997446 0.997446 O\n0.249977 0.999745 0.999745 O\n0.749861 0.998114 0.502011 O\n0.250055 0.999811 0.500428 O\n0.749861 0.502011 0.998114 O\n0.250055 0.500428 0.999811 O\n0.751982 0.501441 0.501441 O\n0.247979 0.500309 0.500309 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
"La",
"Sm",
"Mn",
"Fe",
"O"
],
"chemical_system": "Fe-La-Mn-O-Sm",
"density": 6.6042927312073605,
"density_atomic": 0.08147754800104699,
"volume": 490.93279046009087,
"volume_molar": 7.391165919625631,
"formula_full": "La7 Sm1 Mn1 Fe7 O24",
"formula_reduced": "La7SmMnFe7O24",
"formula_anonymous": "ABC7D7E24",
"energy": -335.29744574,
"energy_per_atom": -8.3824361435,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -301.34944574,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 38.9981604,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:20.442000Z",
"spacegroup": 160
},
{
"id": "mp-707441",
"created_at": "2022-09-04T14:43:53.213090Z",
"structure_string": "Sn2 H24 Pt2 N8 Cl12\n1.0\n5.609068 -6.036674 0.000000\n5.609068 6.036674 0.000000\n0.000000 0.000000 10.609931\nSn H Pt N Cl\n2 24 2 8 12\ndirect\n0.000000 0.000000 0.500000 Sn\n0.500000 0.500000 0.000000 Sn\n0.575225 0.286823 0.331121 H\n0.713177 0.424775 0.668879 H\n0.213177 0.924775 0.831121 H\n0.075225 0.786823 0.168879 H\n0.424775 0.713177 0.668879 H\n0.286823 0.575225 0.331121 H\n0.786823 0.075225 0.168879 H\n0.924775 0.213177 0.831121 H\n0.592464 0.204409 0.472839 H\n0.795591 0.407536 0.527161 H\n0.295591 0.907536 0.972839 H\n0.092464 0.704409 0.027161 H\n0.407536 0.795591 0.527161 H\n0.204409 0.592464 0.472839 H\n0.704409 0.092464 0.027161 H\n0.907536 0.295591 0.972839 H\n0.412751 0.206780 0.406631 H\n0.793220 0.587249 0.593369 H\n0.293220 0.087249 0.906631 H\n0.912751 0.706780 0.093369 H\n0.587249 0.793220 0.593369 H\n0.206780 0.412751 0.406631 H\n0.706780 0.912751 0.093369 H\n0.087249 0.293220 0.906631 H\n0.500000 0.500000 0.500000 Pt\n0.000000 0.000000 0.000000 Pt\n0.521209 0.274556 0.418515 N\n0.725444 0.478791 0.581485 N\n0.225444 0.978791 0.918515 N\n0.021209 0.774556 0.081485 N\n0.478791 0.725444 0.581485 N\n0.274556 0.521209 0.418515 N\n0.774556 0.021209 0.081485 N\n0.978791 0.225444 0.918515 N\n0.764201 0.059275 0.635611 Cl\n0.940725 0.235799 0.364389 Cl\n0.440725 0.735799 0.135611 Cl\n0.264201 0.559275 0.864389 Cl\n0.235799 0.940725 0.364389 Cl\n0.059275 0.764201 0.635611 Cl\n0.559275 0.264201 0.864389 Cl\n0.735799 0.440725 0.135611 Cl\n0.818028 0.818028 0.372844 Cl\n0.181972 0.181972 0.627156 Cl\n0.681972 0.681972 0.872844 Cl\n0.318028 0.318028 0.127156 Cl\n",
"nsites": 48,
"nelements": 5,
"elements": [
"Sn",
"H",
"Pt",
"N",
"Cl"
],
"chemical_system": "Cl-H-N-Pt-Sn",
"density": 2.7485136981639893,
"density_atomic": 0.06680519775194194,
"volume": 718.5069667517705,
"volume_molar": 9.014479355874588,
"formula_full": "Sn2 H24 Pt2 N8 Cl12",
"formula_reduced": "SnH12Pt(N2Cl3)2",
"formula_anonymous": "ABC4D6E12",
"energy": -229.76862942,
"energy_per_atom": -4.78684644625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -219.51262942,
"band_gap": 1.834,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000744,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:32.250000Z",
"spacegroup": 64
},
{
"id": "mp-709428",
"created_at": "2022-09-04T14:43:53.219042Z",
"structure_string": "Y4 H32 C8 S8 N4 O36\n1.0\n19.623562 0.000000 0.000000\n0.000000 5.594248 0.000000\n0.000000 5.560079 9.306661\nY H C S N O\n4 32 8 8 4 36\ndirect\n0.510101 0.422319 0.340419 Y\n0.989899 0.422319 0.840419 Y\n0.489899 0.577681 0.659581 Y\n0.010101 0.577681 0.159581 Y\n0.695476 0.351944 0.385838 H\n0.804524 0.351944 0.885838 H\n0.304524 0.648056 0.614162 H\n0.195476 0.648056 0.114162 H\n0.734976 0.139086 0.348977 H\n0.765024 0.139086 0.848977 H\n0.265024 0.860914 0.651023 H\n0.234976 0.860914 0.151023 H\n0.794981 0.560958 0.145383 H\n0.705019 0.560958 0.645383 H\n0.205019 0.439042 0.854617 H\n0.294981 0.439042 0.354617 H\n0.786021 0.200852 0.542176 H\n0.713979 0.200852 0.042176 H\n0.213979 0.799148 0.457824 H\n0.286021 0.799148 0.957824 H\n0.809474 0.544716 0.398595 H\n0.690526 0.544716 0.898595 H\n0.190526 0.455284 0.601405 H\n0.309474 0.455284 0.101405 H\n0.843678 0.244522 0.402390 H\n0.656322 0.244522 0.902390 H\n0.156322 0.755478 0.597610 H\n0.343678 0.755478 0.097610 H\n0.706330 0.505965 0.127023 H\n0.793670 0.505965 0.627023 H\n0.293670 0.494035 0.872977 H\n0.206330 0.494035 0.372977 H\n0.731223 0.751330 0.178102 H\n0.768777 0.751330 0.678102 H\n0.268777 0.248670 0.821898 H\n0.231223 0.248670 0.321898 H\n0.743605 0.553548 0.186343 C\n0.756395 0.553548 0.686343 C\n0.256395 0.446452 0.813657 C\n0.243605 0.446452 0.313657 C\n0.799305 0.329360 0.428177 C\n0.700695 0.329360 0.928177 C\n0.200695 0.670640 0.571823 C\n0.299305 0.670640 0.071823 C\n0.396960 0.931055 0.331641 S\n0.103040 0.931055 0.831641 S\n0.603040 0.068945 0.668359 S\n0.896960 0.068945 0.168359 S\n0.598127 0.913032 0.326342 S\n0.901873 0.913032 0.826342 S\n0.401873 0.086968 0.673658 S\n0.098127 0.086968 0.173658 S\n0.740073 0.330738 0.341371 N\n0.759927 0.330738 0.841371 N\n0.259927 0.669262 0.658629 N\n0.240073 0.669262 0.158629 N\n0.325807 0.974181 0.288243 O\n0.174193 0.974181 0.788243 O\n0.674193 0.025819 0.711757 O\n0.825807 0.025819 0.211757 O\n0.431738 0.765544 0.276252 O\n0.068262 0.765544 0.776252 O\n0.568262 0.234456 0.723748 O\n0.931738 0.234456 0.223748 O\n0.433379 0.203970 0.274352 O\n0.066621 0.203970 0.774352 O\n0.566621 0.796030 0.725648 O\n0.933379 0.796030 0.225648 O\n0.402980 0.774294 0.493695 O\n0.097020 0.774294 0.993695 O\n0.597020 0.225706 0.506305 O\n0.902980 0.225706 0.006305 O\n0.587639 0.785275 0.235467 O\n0.912361 0.785275 0.735467 O\n0.412361 0.214725 0.764533 O\n0.087639 0.214725 0.264533 O\n0.580861 0.215606 0.243333 O\n0.919139 0.215606 0.743333 O\n0.419139 0.784394 0.756667 O\n0.080861 0.784394 0.256667 O\n0.545856 0.769593 0.446958 O\n0.954144 0.769593 0.946958 O\n0.454144 0.230407 0.553042 O\n0.045856 0.230407 0.053042 O\n0.667585 0.864445 0.381686 O\n0.832415 0.864445 0.881686 O\n0.332415 0.135555 0.618314 O\n0.167585 0.135555 0.118314 O\n0.499672 0.877589 0.016491 O\n0.000328 0.877589 0.516491 O\n0.500328 0.122411 0.983509 O\n0.999672 0.122411 0.483509 O\n",
"nsites": 92,
"nelements": 6,
"elements": [
"Y",
"H",
"C",
"S",
"N",
"O"
],
"chemical_system": "C-H-N-O-S-Y",
"density": 2.230716040439843,
"density_atomic": 0.09004806304138425,
"volume": 1021.6766123855288,
"volume_molar": 6.687696055419145,
"formula_full": "Y4 H32 C8 S8 N4 O36",
"formula_reduced": "YH8C2S2NO9",
"formula_anonymous": "ABC2D2E8F9",
"energy": -558.04595491,
"energy_per_atom": -6.0657169011956515,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -550.80595491,
"band_gap": 1.4786,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 3.9995109,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:19.894000Z",
"spacegroup": 14
},
{
"id": "mp-600003",
"created_at": "2022-09-04T14:43:53.221930Z",
"structure_string": "Si8 O16\n1.0\n-6.571094 6.571094 2.646559\n6.571094 -6.571094 2.646559\n6.571094 6.571094 -2.646559\nSi O\n8 16\ndirect\n0.381243 0.210136 0.591379 Si\n0.789864 0.381243 0.171107 Si\n0.210136 0.618757 0.828893 Si\n0.381243 0.789864 0.171107 Si\n0.618757 0.210136 0.828893 Si\n0.618757 0.789864 0.408621 Si\n0.210136 0.381243 0.591379 Si\n0.789864 0.618757 0.408621 Si\n0.107346 0.892654 0.500000 O\n0.607346 0.107346 0.214691 O\n0.892654 0.392654 0.785309 O\n0.392654 0.607346 0.500000 O\n0.892654 0.107346 0.500000 O\n0.392654 0.892654 0.785309 O\n0.107346 0.607346 0.214691 O\n0.607346 0.392654 0.500000 O\n0.500000 0.243087 0.743087 O\n0.756913 0.500000 0.256913 O\n0.243087 0.500000 0.743087 O\n0.500000 0.756913 0.256913 O\n0.313581 0.313581 0.627163 O\n0.686419 0.313581 0.000000 O\n0.313581 0.686419 0.000000 O\n0.686419 0.686419 0.372837 O\n",
"nsites": 24,
"nelements": 2,
"elements": [
"Si",
"O"
],
"chemical_system": "O-Si",
"density": 1.7461564765340378,
"density_atomic": 0.05250423202554202,
"volume": 457.10600982268613,
"volume_molar": 11.469819722475663,
"formula_full": "Si8 O16",
"formula_reduced": "SiO2",
"formula_anonymous": "AB2",
"energy": -200.77098367,
"energy_per_atom": -8.365457652916666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -189.77898367,
"band_gap": 5.4596,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 8.17e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:19.358000Z",
"spacegroup": 139
},
{
"id": "mp-1444738",
"created_at": "2022-09-04T14:43:53.295378Z",
"structure_string": "Cs2 I2\n1.0\n5.548568 0.000000 0.000000\n0.000000 5.570104 0.000000\n0.000000 0.000000 7.909809\nCs I\n2 2\ndirect\n0.234369 0.000000 0.000000 Cs\n0.765631 0.500000 0.500000 Cs\n0.261355 0.000000 0.500000 I\n0.738645 0.500000 0.000000 I\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Cs",
"I"
],
"chemical_system": "Cs-I",
"density": 3.5295928581578027,
"density_atomic": 0.01636250445650322,
"volume": 244.46135435032463,
"volume_molar": 36.804517156947334,
"formula_full": "Cs2 I2",
"formula_reduced": "CsI",
"formula_anonymous": "AB",
"energy": -11.77681727,
"energy_per_atom": -2.9442043175,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -11.01881727,
"band_gap": 3.8797,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:19.118000Z",
"spacegroup": 59
},
{
"id": "mp-1184095",
"created_at": "2022-09-04T14:43:53.312486Z",
"structure_string": "Dy2 Zn1 Ag1\n1.0\n0.000000 3.609652 3.609652\n3.609652 0.000000 3.609652\n3.609652 3.609652 0.000000\nDy Zn Ag\n2 1 1\ndirect\n0.750000 0.750000 0.750000 Dy\n0.250000 0.250000 0.250000 Dy\n0.000000 0.000000 0.000000 Zn\n0.500000 0.500000 0.500000 Ag\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Dy",
"Zn",
"Ag"
],
"chemical_system": "Ag-Dy-Zn",
"density": 8.796180122537095,
"density_atomic": 0.04252398854817228,
"volume": 94.06455359822836,
"volume_molar": 14.161749557377393,
"formula_full": "Dy2 Zn1 Ag1",
"formula_reduced": "Dy2ZnAg",
"formula_anonymous": "ABC2",
"energy": -14.61838409,
"energy_per_atom": -3.6545960225,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -14.61838409,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0016629,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:35.232000Z",
"spacegroup": 225
},
{
"id": "mp-1235089",
"created_at": "2022-09-04T14:43:53.327803Z",
"structure_string": "Li1 Ti4 O8\n1.0\n3.830514 -0.000227 -0.000057\n-1.915608 5.969985 -1.818022\n-0.000097 -0.003003 6.633137\nLi Ti O\n1 4 8\ndirect\n0.315453 0.630595 0.992128 Li\n0.194444 0.388721 0.284957 Ti\n0.900740 0.801247 0.299987 Ti\n0.798361 0.596452 0.696060 Ti\n0.096804 0.193141 0.698604 Ti\n0.940813 0.881073 0.635779 O\n0.362075 0.723924 0.295673 O\n0.856636 0.713052 0.994095 O\n0.057388 0.115075 0.362719 O\n0.265155 0.530107 0.671356 O\n0.148053 0.295810 0.003498 O\n0.735639 0.471031 0.352958 O\n0.632011 0.263938 0.692186 O\n",
"nsites": 13,
"nelements": 3,
"elements": [
"Li",
"Ti",
"O"
],
"chemical_system": "Li-O-Ti",
"density": 3.573746265696114,
"density_atomic": 0.08571606608609475,
"volume": 151.663516463093,
"volume_molar": 7.025684956133257,
"formula_full": "Li1 Ti4 O8",
"formula_reduced": "LiTi4O8",
"formula_anonymous": "AB4C8",
"energy": -116.39687227,
"energy_per_atom": -8.95360555923077,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -110.90087227,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.9949573,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:19.227000Z",
"spacegroup": 8
},
{
"id": "mp-1114169",
"created_at": "2022-09-04T14:43:53.357695Z",
"structure_string": "Rb2 Tl1 Ga1 I6\n1.0\n0.000000 6.135035 6.135035\n6.135035 0.000000 6.135035\n6.135035 6.135035 0.000000\nRb Tl Ga I\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Tl\n0.000000 0.000000 0.000000 Ga\n0.769461 0.230539 0.230539 I\n0.230539 0.230539 0.769461 I\n0.230539 0.769461 0.769461 I\n0.230539 0.769461 0.230539 I\n0.769461 0.230539 0.769461 I\n0.769461 0.769461 0.230539 I\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Rb",
"Tl",
"Ga",
"I"
],
"chemical_system": "Ga-I-Rb-Tl",
"density": 4.337944928333724,
"density_atomic": 0.02165303960518893,
"volume": 461.82892482234234,
"volume_molar": 27.811987923196035,
"formula_full": "Rb2 Tl1 Ga1 I6",
"formula_reduced": "Rb2TlGaI6",
"formula_anonymous": "ABC2D6",
"energy": -27.250668750000003,
"energy_per_atom": -2.7250668750000004,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -24.97666875,
"band_gap": 1.0849,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0012014,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:20.034000Z",
"spacegroup": 225
},
{
"id": "mp-777195",
"created_at": "2022-09-04T14:43:51.669642Z",
"structure_string": "Li1 Fe7 O6 F10\n1.0\n11.360896 0.000000 0.000000\n0.000000 4.596928 0.000000\n0.000000 0.065644 5.119771\nLi Fe O F\n1 7 6 10\ndirect\n0.328197 0.500000 0.000000 Li\n0.161214 0.500000 0.500000 Fe\n0.434706 0.000000 0.500000 Fe\n0.674252 0.500000 0.500000 Fe\n0.920025 0.000000 0.500000 Fe\n0.085734 0.000000 0.000000 Fe\n0.568408 0.000000 0.000000 Fe\n0.826373 0.500000 0.000000 Fe\n0.058689 0.221155 0.677884 O\n0.558528 0.232383 0.681888 O\n0.809392 0.280699 0.685257 O\n0.058689 0.778845 0.322116 O\n0.558528 0.767617 0.318112 O\n0.809392 0.719301 0.314743 O\n0.305943 0.259083 0.649597 F\n0.305943 0.740917 0.350403 F\n0.192078 0.274546 0.168905 F\n0.438964 0.235429 0.173194 F\n0.691362 0.264705 0.171326 F\n0.944480 0.236395 0.165676 F\n0.192078 0.725454 0.831095 F\n0.438964 0.764571 0.826806 F\n0.691362 0.735295 0.828674 F\n0.944480 0.763605 0.834324 F\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Li",
"Fe",
"O",
"F"
],
"chemical_system": "F-Fe-Li-O",
"density": 4.246885088502617,
"density_atomic": 0.08975949899087954,
"volume": 267.38117157314616,
"volume_molar": 6.709196049113321,
"formula_full": "Li1 Fe7 O6 F10",
"formula_reduced": "LiFe7(O3F5)2",
"formula_anonymous": "AB6C7D10",
"energy": -162.56813168,
"energy_per_atom": -6.773672153333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -138.03413168,
"band_gap": 0.8907999999999998,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 34.9951221,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:28.874000Z",
"spacegroup": 3
}
]
}