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=energy_above_hull&page=12148",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=energy_above_hull&page=12146",
"results": [
{
"id": "mp-864660",
"created_at": "2022-09-04T14:42:47.145708Z",
"structure_string": "Ho1 Sb1 Rh2\n1.0\n0.000000 3.328911 3.328911\n3.328911 0.000000 3.328911\n3.328911 3.328911 0.000000\nHo Sb Rh\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Ho\n0.000000 0.000000 0.000000 Sb\n0.250000 0.250000 0.250000 Rh\n0.750000 0.750000 0.750000 Rh\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Ho",
"Sb",
"Rh"
],
"chemical_system": "Ho-Rh-Sb",
"density": 11.08459801320306,
"density_atomic": 0.05421549694656134,
"volume": 73.77964281951866,
"volume_molar": 11.107784857041615,
"formula_full": "Ho1 Sb1 Rh2",
"formula_reduced": "HoSbRh2",
"formula_anonymous": "ABC2",
"energy": -26.37278726,
"energy_per_atom": -6.593196815,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -26.37278726,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0010372,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:53.495000Z",
"spacegroup": 225
},
{
"id": "mp-757423",
"created_at": "2022-09-04T14:42:47.149494Z",
"structure_string": "Li4 V1 Ni3 P4 O16\n1.0\n5.982063 0.000000 0.000000\n0.000000 4.742148 0.000000\n0.000000 0.025821 10.221881\nLi V Ni P O\n4 1 3 4 16\ndirect\n0.251376 0.999139 0.003003 Li\n0.748624 0.999139 0.003003 Li\n0.749436 0.500323 0.497831 Li\n0.250564 0.500323 0.497831 Li\n0.000000 0.019892 0.725131 V\n0.500000 0.981290 0.275960 Ni\n0.500000 0.519579 0.776502 Ni\n0.000000 0.480075 0.223971 Ni\n0.000000 0.914637 0.403326 P\n0.000000 0.584545 0.908158 P\n0.500000 0.416641 0.094398 P\n0.500000 0.086030 0.593228 P\n0.000000 0.793914 0.544300 O\n0.206470 0.774658 0.332696 O\n0.793530 0.774658 0.332696 O\n0.500000 0.760802 0.600489 O\n0.500000 0.740150 0.100182 O\n0.207925 0.721968 0.837276 O\n0.792075 0.721968 0.837276 O\n0.000000 0.702433 0.049636 O\n0.500000 0.299953 0.952031 O\n0.705710 0.275127 0.165461 O\n0.294290 0.275127 0.165461 O\n0.000000 0.261948 0.904624 O\n0.000000 0.238489 0.398407 O\n0.703268 0.228531 0.663508 O\n0.296732 0.228531 0.663508 O\n0.500000 0.200129 0.450112 O\n",
"nsites": 28,
"nelements": 5,
"elements": [
"Li",
"V",
"Ni",
"P",
"O"
],
"chemical_system": "Li-Ni-O-P-V",
"density": 3.6344688093057056,
"density_atomic": 0.09656085980150864,
"volume": 289.9725629779711,
"volume_molar": 6.236627109968954,
"formula_full": "Li4 V1 Ni3 P4 O16",
"formula_reduced": "Li4VNi3(PO4)4",
"formula_anonymous": "AB3C4D4E16",
"energy": -202.91539174,
"energy_per_atom": -7.246978276428571,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -182.60039174,
"band_gap": 1.1989,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.0095703,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:48.634000Z",
"spacegroup": 6
},
{
"id": "mp-775186",
"created_at": "2022-09-04T14:42:47.152430Z",
"structure_string": "Li8 Sc5 Fe3 Si16 O48\n1.0\n8.950379 0.000000 0.000000\n0.000000 9.901408 0.000000\n0.000000 3.752737 10.112262\nLi Sc Fe Si O\n8 5 3 16 48\ndirect\n0.254818 0.999530 0.748773 Li\n0.746790 0.000000 0.500000 Li\n0.254818 0.000470 0.251227 Li\n0.744874 0.000000 0.000000 Li\n0.753654 0.500112 0.749960 Li\n0.247355 0.500000 0.500000 Li\n0.753654 0.499888 0.250040 Li\n0.247282 0.500000 0.000000 Li\n0.896050 0.000256 0.748039 Sc\n0.896050 0.999744 0.251961 Sc\n0.105123 0.000000 0.000000 Sc\n0.397572 0.500286 0.749737 Sc\n0.397572 0.499714 0.250263 Sc\n0.108353 0.000000 0.500000 Fe\n0.608047 0.500000 0.500000 Fe\n0.606942 0.500000 0.000000 Fe\n0.588128 0.796584 0.739473 Si\n0.087401 0.703180 0.759924 Si\n0.411308 0.797901 0.488362 Si\n0.911126 0.701571 0.512097 Si\n0.587588 0.796776 0.240119 Si\n0.086634 0.701732 0.261860 Si\n0.413589 0.796322 0.987770 Si\n0.910284 0.701110 0.011381 Si\n0.086634 0.298268 0.738140 Si\n0.587588 0.203224 0.759881 Si\n0.911126 0.298429 0.487903 Si\n0.411308 0.202099 0.511638 Si\n0.087401 0.296820 0.240076 Si\n0.588128 0.203416 0.260527 Si\n0.910284 0.298890 0.988619 Si\n0.413589 0.203678 0.012230 Si\n0.504643 0.855860 0.846545 O\n0.087082 0.881713 0.698024 O\n0.751438 0.868610 0.704364 O\n0.495702 0.852320 0.598366 O\n0.915378 0.879598 0.455876 O\n0.246899 0.871715 0.456690 O\n0.501462 0.856083 0.346357 O\n0.086224 0.879600 0.203868 O\n0.751197 0.868745 0.206076 O\n0.251400 0.630975 0.794078 O\n0.587431 0.618121 0.801451 O\n0.001562 0.643687 0.653852 O\n0.496321 0.851582 0.098302 O\n0.911941 0.878841 0.953545 O\n0.249326 0.868010 0.954999 O\n0.746106 0.628244 0.543912 O\n0.415691 0.619750 0.544788 O\n0.995002 0.645211 0.403139 O\n0.251099 0.630307 0.294510 O\n0.587281 0.618086 0.302086 O\n0.001511 0.645124 0.153135 O\n0.001511 0.354876 0.846865 O\n0.746081 0.626929 0.044414 O\n0.587281 0.381914 0.697914 O\n0.417918 0.618174 0.045002 O\n0.251099 0.369693 0.705490 O\n0.995773 0.647103 0.901584 O\n0.995002 0.354789 0.596861 O\n0.415691 0.380250 0.455212 O\n0.746106 0.371756 0.456088 O\n0.001562 0.356313 0.346148 O\n0.587431 0.381879 0.198549 O\n0.251400 0.369025 0.205922 O\n0.751197 0.131255 0.793924 O\n0.086224 0.120400 0.796132 O\n0.501462 0.143917 0.653643 O\n0.995773 0.352897 0.098416 O\n0.417918 0.381826 0.954998 O\n0.746081 0.373071 0.955586 O\n0.246899 0.128285 0.543310 O\n0.915378 0.120402 0.544124 O\n0.495702 0.147680 0.401634 O\n0.751438 0.131390 0.295636 O\n0.087082 0.118287 0.301976 O\n0.504643 0.144140 0.153455 O\n0.249326 0.131990 0.045001 O\n0.911941 0.121159 0.046455 O\n0.496321 0.148418 0.901698 O\n",
"nsites": 80,
"nelements": 5,
"elements": [
"Li",
"Sc",
"Fe",
"Si",
"O"
],
"chemical_system": "Fe-Li-O-Sc-Si",
"density": 3.085489316544077,
"density_atomic": 0.08926953888385572,
"volume": 896.162352805296,
"volume_molar": 6.746019790507842,
"formula_full": "Li8 Sc5 Fe3 Si16 O48",
"formula_reduced": "Li8Sc5Fe3(SiO3)16",
"formula_anonymous": "A3B5C8D16E48",
"energy": -646.3871491900001,
"energy_per_atom": -8.079839364875001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -606.64314919,
"band_gap": 2.9243,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 14.8840557,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:53.228000Z",
"spacegroup": 3
},
{
"id": "mp-1071690",
"created_at": "2022-09-04T14:42:47.158410Z",
"structure_string": "Be5 Co1\n1.0\n0.000000 2.882891 2.882891\n2.882891 0.000000 2.882891\n2.882891 2.882891 0.000000\nBe Co\n5 1\ndirect\n0.250000 0.250000 0.250000 Be\n0.625585 0.625585 0.123245 Be\n0.625585 0.123245 0.625585 Be\n0.123245 0.625585 0.625585 Be\n0.625585 0.625585 0.625585 Be\n0.000000 0.000000 0.000000 Co\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Be",
"Co"
],
"chemical_system": "Be-Co",
"density": 3.6036545832340012,
"density_atomic": 0.1252093000357315,
"volume": 47.91976313490895,
"volume_molar": 4.809659313071342,
"formula_full": "Be5 Co1",
"formula_reduced": "Be5Co",
"formula_anonymous": "AB5",
"energy": -26.9565204,
"energy_per_atom": -4.4927534,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -26.9565204,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.1097801,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:09.495000Z",
"spacegroup": 216
},
{
"id": "mp-764769",
"created_at": "2022-09-04T14:42:47.162804Z",
"structure_string": "Li8 V2 F14\n1.0\n4.363758 6.335761 0.000000\n-4.363758 6.335761 0.000000\n0.000000 1.218088 5.407152\nLi V F\n8 2 14\ndirect\n0.943095 0.744925 0.334849 Li\n0.744925 0.943095 0.834849 Li\n0.694319 0.573572 0.764192 Li\n0.573572 0.694319 0.264192 Li\n0.426428 0.305681 0.735808 Li\n0.305681 0.426428 0.235808 Li\n0.255075 0.056905 0.165151 Li\n0.056905 0.255075 0.665151 Li\n0.771006 0.228994 0.250000 V\n0.228994 0.771006 0.750000 V\n0.995773 0.805014 0.644141 F\n0.805014 0.995773 0.144141 F\n0.850179 0.334385 0.906993 F\n0.779512 0.615784 0.433916 F\n0.615784 0.779512 0.933916 F\n0.665615 0.149821 0.593007 F\n0.552736 0.447264 0.250000 F\n0.447264 0.552736 0.750000 F\n0.334385 0.850179 0.406993 F\n0.384216 0.220488 0.066084 F\n0.220488 0.384216 0.566084 F\n0.149821 0.665615 0.093007 F\n0.194986 0.004227 0.855859 F\n0.004227 0.194986 0.355859 F\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Li",
"V",
"F"
],
"chemical_system": "F-Li-V",
"density": 2.351420420916102,
"density_atomic": 0.0802699927237471,
"volume": 298.99093279598407,
"volume_molar": 7.502356180254651,
"formula_full": "Li8 V2 F14",
"formula_reduced": "Li4VF7",
"formula_anonymous": "AB4C7",
"energy": -135.33294003,
"energy_per_atom": -5.63887250125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -125.46494003,
"band_gap": 2.6044,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9999941,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:50.276000Z",
"spacegroup": 15
},
{
"id": "mp-972742",
"created_at": "2022-09-04T14:42:47.221188Z",
"structure_string": "Sm1 Br1\n1.0\n1.840522 -3.187878 0.000000\n1.840522 3.187878 0.000000\n0.000000 0.000000 4.581810\nSm Br\n1 1\ndirect\n0.000000 0.000000 0.000000 Sm\n0.333333 0.666667 0.500000 Br\n",
"nsites": 2,
"nelements": 2,
"elements": [
"Sm",
"Br"
],
"chemical_system": "Br-Sm",
"density": 7.111567968132256,
"density_atomic": 0.03719805383663941,
"volume": 53.76625370733875,
"volume_molar": 16.189397398173288,
"formula_full": "Sm1 Br1",
"formula_reduced": "SmBr",
"formula_anonymous": "AB",
"energy": -9.17499941,
"energy_per_atom": -4.587499705,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -8.64099941,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 6.4e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:51.878000Z",
"spacegroup": 187
},
{
"id": "mp-619061",
"created_at": "2022-09-04T14:42:47.377491Z",
"structure_string": "Yb16 S24\n1.0\n-6.418249 6.418249 6.418249\n6.418249 -6.418249 6.418249\n6.418249 6.418249 -6.418249\nYb S\n16 24\ndirect\n0.500000 0.000000 0.500000 Yb\n0.500000 0.500000 0.000000 Yb\n0.000000 0.500000 0.500000 Yb\n0.000000 0.000000 0.000000 Yb\n0.250000 0.547988 0.297988 Yb\n0.750000 0.952012 0.202012 Yb\n0.547988 0.297988 0.250000 Yb\n0.952012 0.202012 0.750000 Yb\n0.297988 0.250000 0.547988 Yb\n0.202012 0.750000 0.952012 Yb\n0.750000 0.452012 0.702012 Yb\n0.250000 0.047988 0.797988 Yb\n0.452012 0.702012 0.750000 Yb\n0.047988 0.797988 0.250000 Yb\n0.702012 0.750000 0.452012 Yb\n0.797988 0.250000 0.047988 Yb\n0.280045 0.763021 0.218363 S\n0.455342 0.736979 0.017024 S\n0.219955 0.438317 0.482976 S\n0.044658 0.061683 0.281637 S\n0.763021 0.218363 0.280045 S\n0.736979 0.017024 0.455342 S\n0.438317 0.482976 0.219955 S\n0.061683 0.281637 0.044658 S\n0.218363 0.280045 0.763021 S\n0.017024 0.455342 0.736979 S\n0.482976 0.219955 0.438317 S\n0.281637 0.044658 0.061683 S\n0.719955 0.236979 0.781637 S\n0.544658 0.263021 0.982976 S\n0.780045 0.561683 0.517024 S\n0.955342 0.938317 0.718363 S\n0.236979 0.781637 0.719955 S\n0.263021 0.982976 0.544658 S\n0.561683 0.517024 0.780045 S\n0.938317 0.718363 0.955342 S\n0.781637 0.719955 0.236979 S\n0.982976 0.544658 0.263021 S\n0.517024 0.780045 0.561683 S\n0.718363 0.955342 0.938317 S\n",
"nsites": 40,
"nelements": 2,
"elements": [
"Yb",
"S"
],
"chemical_system": "S-Yb",
"density": 5.55548269151185,
"density_atomic": 0.037822507229200907,
"volume": 1057.571349186443,
"volume_molar": 15.922108821359679,
"formula_full": "Yb16 S24",
"formula_reduced": "Yb2S3",
"formula_anonymous": "A2B3",
"energy": -185.7520072,
"energy_per_atom": -4.64380018,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -173.6800072,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.7468598,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:13.747000Z",
"spacegroup": 206
},
{
"id": "mp-1179214",
"created_at": "2022-09-04T14:42:47.379886Z",
"structure_string": "Te1 C16 I4 N2\n1.0\n9.224453 0.000000 0.000000\n-4.612226 4.612226 6.605115\n0.000000 -9.224453 0.000000\nTe C I N\n1 16 4 2\ndirect\n0.000000 0.000000 0.000000 Te\n0.316829 0.633658 0.693897 C\n0.316829 0.633658 0.939761 C\n0.693897 0.633658 0.316829 C\n0.939761 0.633658 0.316829 C\n0.683171 0.366342 0.306103 C\n0.683171 0.366342 0.060239 C\n0.306103 0.366342 0.683171 C\n0.060239 0.366342 0.683171 C\n0.393132 0.786264 0.692097 C\n0.393132 0.786264 0.094166 C\n0.692097 0.786264 0.393132 C\n0.094166 0.786264 0.393132 C\n0.606868 0.213736 0.307903 C\n0.606868 0.213736 0.905834 C\n0.307903 0.213736 0.606868 C\n0.905834 0.213736 0.606868 C\n0.312612 0.000000 0.687388 I\n0.687388 0.000000 0.312612 I\n0.687388 0.000000 0.687388 I\n0.312612 0.000000 0.312612 I\n0.250000 0.500000 0.750000 N\n0.750000 0.500000 0.250000 N\n",
"nsites": 23,
"nelements": 4,
"elements": [
"Te",
"C",
"I",
"N"
],
"chemical_system": "C-I-N-Te",
"density": 2.5273068488705612,
"density_atomic": 0.04092288166337964,
"volume": 562.0327568618376,
"volume_molar": 14.715827711099314,
"formula_full": "Te1 C16 I4 N2",
"formula_reduced": "TeC16(I2N)2",
"formula_anonymous": "AB2C4D16",
"energy": -131.01325806,
"energy_per_atom": -5.696228611304348,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -128.35325806,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0970587,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:51.763000Z",
"spacegroup": 139
},
{
"id": "mp-1214678",
"created_at": "2022-09-04T14:42:47.383441Z",
"structure_string": "Ca2 H12 C12 Br4 O16\n1.0\n8.539038 5.574867 0.000000\n-8.539038 5.574867 0.000000\n0.000000 1.830667 6.431529\nCa H C Br O\n2 12 12 4 16\ndirect\n0.800434 0.800434 0.142958 Ca\n0.199566 0.199566 0.857042 Ca\n0.709020 0.799469 0.606874 H\n0.290980 0.200531 0.393126 H\n0.200531 0.290980 0.393126 H\n0.799469 0.709020 0.606874 H\n0.078745 0.988323 0.279908 H\n0.921255 0.011677 0.720092 H\n0.011677 0.921255 0.720092 H\n0.988323 0.078745 0.279908 H\n0.799778 0.101163 0.434136 H\n0.200222 0.898837 0.565864 H\n0.898837 0.200222 0.565864 H\n0.101163 0.799778 0.434136 H\n0.429991 0.094802 0.046489 C\n0.570009 0.905198 0.953511 C\n0.905198 0.570009 0.953511 C\n0.094802 0.429991 0.046489 C\n0.612780 0.999964 0.112183 C\n0.387220 0.000036 0.887817 C\n0.000036 0.387220 0.887817 C\n0.999964 0.612780 0.112183 C\n0.542144 0.091356 0.145666 C\n0.457856 0.908644 0.854334 C\n0.908644 0.457856 0.854334 C\n0.091356 0.542144 0.145666 C\n0.596174 0.214662 0.331611 Br\n0.403826 0.785338 0.668389 Br\n0.785338 0.403826 0.668389 Br\n0.214662 0.596174 0.331611 Br\n0.570861 0.570861 0.287754 O\n0.429139 0.429139 0.712246 O\n0.883080 0.116920 0.500000 O\n0.116920 0.883080 0.500000 O\n0.767903 0.767903 0.513807 O\n0.232097 0.232097 0.486193 O\n0.360218 0.170130 0.079894 O\n0.639782 0.829870 0.920106 O\n0.829870 0.639782 0.920106 O\n0.170130 0.360218 0.079894 O\n0.709936 0.989061 0.201613 O\n0.290064 0.010939 0.798387 O\n0.010939 0.290064 0.798387 O\n0.989061 0.709936 0.201613 O\n0.971207 0.971207 0.809911 O\n0.028793 0.028793 0.190089 O\n",
"nsites": 46,
"nelements": 5,
"elements": [
"Ca",
"H",
"C",
"Br",
"O"
],
"chemical_system": "Br-C-Ca-H-O",
"density": 2.2019628958128616,
"density_atomic": 0.07512251977612497,
"volume": 612.3330279267266,
"volume_molar": 8.016425404721213,
"formula_full": "Ca2 H12 C12 Br4 O16",
"formula_reduced": "CaH6C6(BrO4)2",
"formula_anonymous": "AB2C6D6E8",
"energy": -287.99521632,
"energy_per_atom": -6.260765572173913,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -274.86721632,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9805906,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:54.301000Z",
"spacegroup": 12
},
{
"id": "mp-1392045",
"created_at": "2022-09-04T14:42:47.387204Z",
"structure_string": "Y2 Co4 O8\n1.0\n5.334072 -3.059140 0.000000\n5.334072 3.059140 0.000000\n3.579627 0.000000 4.999693\nY Co O\n2 4 8\ndirect\n0.620901 0.620901 0.620901 Y\n0.379099 0.379099 0.379099 Y\n0.500000 0.000000 0.000000 Co\n0.000000 0.000000 0.000000 Co\n0.000000 0.500000 0.000000 Co\n0.000000 0.000000 0.500000 Co\n0.757973 0.195386 0.757973 O\n0.242027 0.242027 0.804614 O\n0.804614 0.242027 0.242027 O\n0.234497 0.234497 0.234497 O\n0.757973 0.757973 0.195386 O\n0.242027 0.804614 0.242027 O\n0.195386 0.757973 0.757973 O\n0.765503 0.765503 0.765503 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Y",
"Co",
"O"
],
"chemical_system": "Co-O-Y",
"density": 5.51122093795217,
"density_atomic": 0.08580181522984137,
"volume": 163.1667111295669,
"volume_molar": 7.018663584060788,
"formula_full": "Y2 Co4 O8",
"formula_reduced": "Y(CoO2)2",
"formula_anonymous": "AB2C4",
"energy": -108.88174657,
"energy_per_atom": -7.7772676121428574,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -96.83374657,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 14.000079,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:52.605000Z",
"spacegroup": 166
},
{
"id": "mp-1211540",
"created_at": "2022-09-04T14:42:47.408288Z",
"structure_string": "K4 Y8 Cl28\n1.0\n12.665925 0.000000 0.000000\n0.000000 6.975496 0.000000\n0.000000 0.201624 13.548336\nK Y Cl\n4 8 28\ndirect\n0.200439 0.751408 0.037464 K\n0.799561 0.248592 0.962536 K\n0.700439 0.248592 0.462536 K\n0.299561 0.751408 0.537464 K\n0.538315 0.776094 0.237724 Y\n0.461685 0.223906 0.762276 Y\n0.038315 0.223906 0.262276 Y\n0.961685 0.776094 0.737724 Y\n0.840583 0.727591 0.248205 Y\n0.159417 0.272409 0.751795 Y\n0.340583 0.272409 0.251795 Y\n0.659417 0.727591 0.748205 Y\n0.974503 0.945727 0.136010 Cl\n0.025497 0.054273 0.863990 Cl\n0.474503 0.054273 0.363990 Cl\n0.525497 0.945727 0.636010 Cl\n0.685965 0.747135 0.388621 Cl\n0.314035 0.252865 0.611379 Cl\n0.185965 0.252865 0.111379 Cl\n0.814035 0.747135 0.888621 Cl\n0.679476 0.516745 0.174833 Cl\n0.320524 0.483255 0.825167 Cl\n0.179476 0.483255 0.325167 Cl\n0.820524 0.516745 0.674833 Cl\n0.925533 0.978299 0.376210 Cl\n0.074467 0.021701 0.623790 Cl\n0.425533 0.021701 0.123790 Cl\n0.574467 0.978299 0.876210 Cl\n0.942899 0.465320 0.131859 Cl\n0.057101 0.534680 0.868141 Cl\n0.442899 0.534680 0.368141 Cl\n0.557101 0.465320 0.631859 Cl\n0.703621 0.997544 0.175528 Cl\n0.296379 0.002456 0.824472 Cl\n0.203621 0.002456 0.324472 Cl\n0.796379 0.997544 0.675528 Cl\n0.912325 0.457025 0.375262 Cl\n0.087675 0.542975 0.624738 Cl\n0.412325 0.542975 0.124738 Cl\n0.587675 0.457025 0.875262 Cl\n",
"nsites": 40,
"nelements": 3,
"elements": [
"K",
"Y",
"Cl"
],
"chemical_system": "Cl-K-Y",
"density": 2.580713072133626,
"density_atomic": 0.03341658202964969,
"volume": 1197.010513059325,
"volume_molar": 18.02141450210768,
"formula_full": "K4 Y8 Cl28",
"formula_reduced": "KY2Cl7",
"formula_anonymous": "AB2C7",
"energy": -214.57505673,
"energy_per_atom": -5.36437641825,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -197.38305673,
"band_gap": 4.5404,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0020216,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:08.350000Z",
"spacegroup": 14
},
{
"id": "mp-1206834",
"created_at": "2022-09-04T14:42:47.421767Z",
"structure_string": "Rb3 Au1 F6\n1.0\n-0.214070 1.218298 -7.255212\n-4.033698 -7.389481 0.667493\n-3.167082 6.585164 -0.869883\nRb Au F\n3 1 6\ndirect\n0.500000 0.000000 0.000000 Rb\n0.000000 0.500000 0.500000 Rb\n0.000000 0.000000 0.500000 Rb\n0.000000 0.000000 0.000000 Au\n0.790971 0.074265 0.269685 F\n0.209029 0.925735 0.730315 F\n0.784176 0.796749 0.668172 F\n0.215824 0.203251 0.331828 F\n0.044142 0.767467 0.982686 F\n0.955858 0.232533 0.017314 F\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Rb",
"Au",
"F"
],
"chemical_system": "Au-F-Rb",
"density": 2.652182016706541,
"density_atomic": 0.028151090142085774,
"volume": 355.2260303074387,
"volume_molar": 21.392211561274216,
"formula_full": "Rb3 Au1 F6",
"formula_reduced": "Rb3AuF6",
"formula_anonymous": "AB3C6",
"energy": -40.62757228,
"energy_per_atom": -4.062757228000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -37.85557228,
"band_gap": 1.0184000000000002,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003617,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:50.577000Z",
"spacegroup": 2
}
]
}