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=25",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_gap_direct&page=23",
"results": [
{
"id": "mp-759312",
"created_at": "2022-09-04T14:39:07.692643Z",
"structure_string": "Mg2 Si2 H24 O12 F12\n1.0\n9.501418 0.000000 0.000000\n0.000000 6.630703 0.000000\n0.000000 1.555095 8.314194\nMg Si H O F\n2 2 24 12 12\ndirect\n0.500000 0.000000 0.500000 Mg\n0.000000 0.000000 0.000000 Mg\n0.000000 0.500000 0.500000 Si\n0.500000 0.500000 0.000000 Si\n0.435934 0.957087 0.819721 H\n0.064066 0.957087 0.319721 H\n0.976182 0.807845 0.739670 H\n0.671514 0.753518 0.704841 H\n0.523818 0.807845 0.239670 H\n0.732040 0.749081 0.530902 H\n0.275919 0.733860 0.521931 H\n0.828486 0.753518 0.204841 H\n0.396972 0.630658 0.638777 H\n0.767960 0.749081 0.030902 H\n0.224081 0.733860 0.021931 H\n0.103028 0.630658 0.138777 H\n0.896972 0.369342 0.861223 H\n0.775919 0.266140 0.978069 H\n0.232040 0.250919 0.969098 H\n0.603028 0.369342 0.361223 H\n0.171514 0.246482 0.795159 H\n0.724081 0.266140 0.478069 H\n0.267960 0.250919 0.469098 H\n0.476182 0.192155 0.760330 H\n0.328486 0.246482 0.295159 H\n0.023818 0.192155 0.260330 H\n0.935934 0.042913 0.680279 H\n0.564066 0.042913 0.180279 H\n0.961451 0.939133 0.774161 O\n0.538549 0.939133 0.274161 O\n0.671394 0.825932 0.592836 O\n0.376354 0.740292 0.546531 O\n0.828606 0.825932 0.092836 O\n0.123646 0.740292 0.046531 O\n0.876354 0.259708 0.953469 O\n0.171394 0.174068 0.907164 O\n0.623646 0.259708 0.453469 O\n0.328606 0.174068 0.407164 O\n0.461451 0.060867 0.725839 O\n0.038549 0.060867 0.225839 O\n0.407193 0.727573 0.967791 F\n0.092807 0.727573 0.467791 F\n0.647200 0.625495 0.911500 F\n0.852800 0.625495 0.411500 F\n0.946014 0.547336 0.683914 F\n0.446014 0.452664 0.816086 F\n0.553986 0.547336 0.183914 F\n0.053986 0.452664 0.316086 F\n0.147200 0.374505 0.588500 F\n0.352800 0.374505 0.088500 F\n0.907193 0.272427 0.532209 F\n0.592807 0.272427 0.032209 F\n",
"nsites": 52,
"nelements": 5,
"elements": [
"Mg",
"Si",
"H",
"O",
"F"
],
"chemical_system": "F-H-Mg-O-Si",
"density": 1.7402431541918686,
"density_atomic": 0.0992739242091086,
"volume": 523.8032082872865,
"volume_molar": 6.066185867010841,
"formula_full": "Mg2 Si2 H24 O12 F12",
"formula_reduced": "MgSiH12(OF)6",
"formula_anonymous": "ABC6D6E12",
"energy": -281.83774638,
"energy_per_atom": -5.419956661153846,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -268.04974638,
"band_gap": 5.6666,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.000524,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:26.566000Z",
"spacegroup": 14
},
{
"id": "mp-1238387",
"created_at": "2022-09-04T14:39:07.824398Z",
"structure_string": "Cd6 P12 H24 O48\n1.0\n6.997280 -7.634851 0.000000\n6.997280 7.634851 0.000000\n-1.333236 0.000000 10.270120\nCd P H O\n6 12 24 48\ndirect\n0.660988 0.279845 0.867038 Cd\n0.867038 0.660988 0.279845 Cd\n0.279845 0.867038 0.660988 Cd\n0.339012 0.720155 0.132962 Cd\n0.132962 0.339012 0.720155 Cd\n0.720155 0.132962 0.339012 Cd\n0.392405 0.021320 0.284052 P\n0.284052 0.392405 0.021320 P\n0.021320 0.284052 0.392405 P\n0.607595 0.978680 0.715948 P\n0.715948 0.607595 0.978680 P\n0.978680 0.715948 0.607595 P\n0.217814 0.109377 0.479779 P\n0.479779 0.217814 0.109377 P\n0.109377 0.479779 0.217814 P\n0.782186 0.890623 0.520221 P\n0.520221 0.782186 0.890623 P\n0.890623 0.520221 0.782186 P\n0.757438 0.326050 0.567486 H\n0.567486 0.757438 0.326050 H\n0.326050 0.567486 0.757438 H\n0.242562 0.673950 0.432514 H\n0.432514 0.242562 0.673950 H\n0.673950 0.432514 0.242562 H\n0.535117 0.609080 0.300136 H\n0.300136 0.535117 0.609080 H\n0.609080 0.300136 0.535117 H\n0.464883 0.390920 0.699864 H\n0.699864 0.464883 0.390920 H\n0.390920 0.699864 0.464883 H\n0.293729 0.068703 0.875809 H\n0.875809 0.293729 0.068703 H\n0.068703 0.875809 0.293729 H\n0.706271 0.931297 0.124191 H\n0.124191 0.706271 0.931297 H\n0.931297 0.124191 0.706271 H\n0.853673 0.953954 0.175754 H\n0.175754 0.853673 0.953954 H\n0.953954 0.175754 0.853673 H\n0.146327 0.046046 0.824246 H\n0.824246 0.146327 0.046046 H\n0.046046 0.824246 0.146327 H\n0.903472 0.251026 0.296180 O\n0.296180 0.903472 0.251026 O\n0.251026 0.296180 0.903472 O\n0.096528 0.748974 0.703820 O\n0.703820 0.096528 0.748974 O\n0.748974 0.703820 0.096528 O\n0.997494 0.670703 0.469298 O\n0.469298 0.997494 0.670703 O\n0.670703 0.469298 0.997494 O\n0.002506 0.329297 0.530702 O\n0.530702 0.002506 0.329297 O\n0.329297 0.530702 0.002506 O\n0.205036 0.597990 0.255475 O\n0.255475 0.205036 0.597990 O\n0.597990 0.255475 0.205036 O\n0.794964 0.402010 0.744525 O\n0.744525 0.794964 0.402010 O\n0.402010 0.744525 0.794964 O\n0.969623 0.498461 0.177962 O\n0.177962 0.969623 0.498461 O\n0.498461 0.177962 0.969623 O\n0.030377 0.501539 0.822038 O\n0.822038 0.030377 0.501539 O\n0.501539 0.822038 0.030377 O\n0.390842 0.338255 0.121411 O\n0.121411 0.390842 0.338255 O\n0.338255 0.121411 0.390842 O\n0.609158 0.661745 0.878589 O\n0.878589 0.609158 0.661745 O\n0.661745 0.878589 0.609158 O\n0.385652 0.102826 0.157587 O\n0.157587 0.385652 0.102826 O\n0.102826 0.157587 0.385652 O\n0.614348 0.897174 0.842413 O\n0.842413 0.614348 0.897174 O\n0.897174 0.842413 0.614348 O\n0.492296 0.690424 0.309401 O\n0.309401 0.492296 0.690424 O\n0.690424 0.309401 0.492296 O\n0.507704 0.309576 0.690599 O\n0.690599 0.507704 0.309576 O\n0.309576 0.690599 0.507704 O\n0.000531 0.151869 0.777162 O\n0.777162 0.000531 0.151869 O\n0.151869 0.777162 0.000531 O\n0.999469 0.848131 0.222838 O\n0.222838 0.999469 0.848131 O\n0.848131 0.222838 0.999469 O\n",
"nsites": 90,
"nelements": 4,
"elements": [
"Cd",
"P",
"H",
"O"
],
"chemical_system": "Cd-H-O-P",
"density": 2.781846746361043,
"density_atomic": 0.0820176227007066,
"volume": 1097.3251483821005,
"volume_molar": 7.342496114494328,
"formula_full": "Cd6 P12 H24 O48",
"formula_reduced": "CdP2(HO2)4",
"formula_anonymous": "AB2C4D8",
"energy": -566.89196692,
"energy_per_atom": -6.298799632444444,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -533.91596692,
"band_gap": 4.221,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 7.2e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:33.816000Z",
"spacegroup": 148
},
{
"id": "mp-1215080",
"created_at": "2022-09-04T14:39:07.800906Z",
"structure_string": "Ag12 S1 Br1\n1.0\n19.427257 0.000000 0.000000\n0.000000 19.427257 0.000000\n0.000000 0.000000 19.427257\nAg S Br\n12 1 1\ndirect\n0.097807 0.500000 0.000000 Ag\n0.902193 0.500000 0.000000 Ag\n0.000000 0.097807 0.500000 Ag\n0.500000 0.097807 0.000000 Ag\n0.000000 0.902193 0.500000 Ag\n0.500000 0.902193 0.000000 Ag\n0.500000 0.000000 0.097807 Ag\n0.097807 0.000000 0.500000 Ag\n0.500000 0.000000 0.902193 Ag\n0.902193 0.000000 0.500000 Ag\n0.000000 0.500000 0.097807 Ag\n0.000000 0.500000 0.902193 Ag\n0.000000 0.000000 0.000000 S\n0.500000 0.500000 0.500000 Br\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Ag",
"S",
"Br"
],
"chemical_system": "Ag-Br-S",
"density": 0.31850745949852477,
"density_atomic": 0.0019093853207317948,
"volume": 7332.202593154079,
"volume_molar": 315.39682926293483,
"formula_full": "Ag12 S1 Br1",
"formula_reduced": "Ag12SBr",
"formula_anonymous": "ABC12",
"energy": -18.00708367,
"energy_per_atom": -1.2862202621428571,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -16.97008367,
"band_gap": 0.3277000000000001,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 5.0875149,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:30.016000Z",
"spacegroup": 221
},
{
"id": "mp-1522343",
"created_at": "2022-09-04T14:39:07.824597Z",
"structure_string": "Na1 Sr1 Sb1 W1 O6\n1.0\n0.000000 -4.194252 -4.194252\n4.194252 0.000000 -4.194252\n4.194252 -4.194252 -0.000000\nNa Sr Sb W O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Na\n0.250000 0.250000 0.250000 Sr\n0.000000 0.000000 0.000000 Sb\n0.500000 0.500000 0.500000 W\n0.732402 0.267598 0.267598 O\n0.267598 0.732402 0.732402 O\n0.732402 0.267598 0.732402 O\n0.267598 0.732402 0.267598 O\n0.732402 0.732402 0.267598 O\n0.267598 0.267598 0.732402 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Na",
"Sr",
"Sb",
"W",
"O"
],
"chemical_system": "Na-O-Sb-Sr-W",
"density": 5.763686439429554,
"density_atomic": 0.06776515615876678,
"volume": 147.56846389567863,
"volume_molar": 8.886780613167549,
"formula_full": "Na1 Sr1 Sb1 W1 O6",
"formula_reduced": "NaSrSbWO6",
"formula_anonymous": "ABCDE6",
"energy": -72.05149136,
"energy_per_atom": -7.205149136,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -63.49149136,
"band_gap": 1.1150000000000002,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:42.894000Z",
"spacegroup": 216
},
{
"id": "mp-1035174",
"created_at": "2022-09-04T14:39:06.537718Z",
"structure_string": "Li1 Mg14 Bi1 O16\n1.0\n8.677462 0.000000 0.000000\n0.000000 8.677462 0.000000\n0.000000 0.000000 4.370186\nLi Mg Bi O\n1 14 1 16\ndirect\n0.000000 -0.000000 0.000000 Li\n0.000000 0.500000 0.000000 Mg\n0.500000 -0.000000 0.000000 Mg\n0.000000 0.241212 0.500000 Mg\n0.000000 0.758788 0.500000 Mg\n0.500000 0.233044 0.500000 Mg\n0.500000 0.766956 0.500000 Mg\n0.241212 -0.000000 0.500000 Mg\n0.233044 0.500000 0.500000 Mg\n0.758788 -0.000000 0.500000 Mg\n0.766956 0.500000 0.500000 Mg\n0.236855 0.236855 0.000000 Mg\n0.236855 0.763145 -0.000000 Mg\n0.763145 0.236855 0.000000 Mg\n0.763145 0.763145 -0.000000 Mg\n0.500000 0.500000 0.000000 Bi\n0.256154 -0.000000 0.000000 O\n0.233767 0.500000 0.000000 O\n0.743846 -0.000000 0.000000 O\n0.766233 0.500000 0.000000 O\n0.252233 0.252233 0.500000 O\n0.252233 0.747767 0.500000 O\n0.747767 0.252233 0.500000 O\n0.747767 0.747767 0.500000 O\n0.000000 -0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n0.500000 -0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n0.000000 0.256154 0.000000 O\n0.000000 0.743846 -0.000000 O\n0.500000 0.233767 0.000000 O\n0.500000 0.766233 -0.000000 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Mg",
"Bi",
"O"
],
"chemical_system": "Bi-Li-Mg-O",
"density": 4.098424964725498,
"density_atomic": 0.09724440332114534,
"volume": 329.06778084000797,
"volume_molar": 6.192789049372997,
"formula_full": "Li1 Mg14 Bi1 O16",
"formula_reduced": "LiMg14BiO16",
"formula_anonymous": "ABC14D16",
"energy": -197.62014494,
"energy_per_atom": -6.175629529375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -186.62814494,
"band_gap": 2.9757000000000007,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:29.929000Z",
"spacegroup": 123
},
{
"id": "mp-859104",
"created_at": "2022-09-04T14:39:07.894944Z",
"structure_string": "Li4 Ni4 P12 O36\n1.0\n7.208244 0.000000 0.000000\n0.000000 9.072108 0.000000\n0.000000 0.000000 11.773325\nLi Ni P O\n4 4 12 36\ndirect\n0.750000 0.958482 0.021957 Li\n0.750000 0.458482 0.478043 Li\n0.250000 0.541518 0.521957 Li\n0.250000 0.041518 0.978043 Li\n0.750000 0.520177 0.708787 Ni\n0.750000 0.020177 0.791213 Ni\n0.250000 0.979823 0.208787 Ni\n0.250000 0.479823 0.291213 Ni\n0.957835 0.752099 0.347962 P\n0.957835 0.252099 0.152038 P\n0.750000 0.306893 0.953228 P\n0.750000 0.806893 0.546772 P\n0.542165 0.252099 0.152038 P\n0.542165 0.752099 0.347962 P\n0.457835 0.247901 0.652038 P\n0.457835 0.747901 0.847962 P\n0.250000 0.193107 0.453228 P\n0.250000 0.693107 0.046772 P\n0.042165 0.247901 0.652038 P\n0.042165 0.747901 0.847962 P\n0.970435 0.647755 0.758106 O\n0.970435 0.147755 0.741894 O\n0.938739 0.886120 0.882244 O\n0.938739 0.386120 0.617756 O\n0.922183 0.346292 0.036821 O\n0.922183 0.846292 0.463179 O\n0.750000 0.698486 0.312240 O\n0.750000 0.408153 0.855965 O\n0.750000 0.908153 0.644035 O\n0.750000 0.140873 0.938247 O\n0.750000 0.198486 0.187760 O\n0.750000 0.640873 0.561753 O\n0.577817 0.346292 0.036821 O\n0.577817 0.846292 0.463179 O\n0.561261 0.886120 0.882244 O\n0.561261 0.386120 0.617756 O\n0.529565 0.647755 0.758106 O\n0.529565 0.147755 0.741894 O\n0.470435 0.852245 0.258106 O\n0.470435 0.352245 0.241894 O\n0.438739 0.113880 0.117756 O\n0.438739 0.613880 0.382244 O\n0.422183 0.153708 0.536821 O\n0.422183 0.653708 0.963179 O\n0.250000 0.859127 0.061753 O\n0.250000 0.591847 0.144035 O\n0.250000 0.359127 0.438247 O\n0.250000 0.091847 0.355965 O\n0.250000 0.301514 0.687760 O\n0.250000 0.801514 0.812240 O\n0.077817 0.153708 0.536821 O\n0.077817 0.653708 0.963179 O\n0.061261 0.613880 0.382244 O\n0.061261 0.113880 0.117756 O\n0.029565 0.352245 0.241894 O\n0.029565 0.852245 0.258106 O\n",
"nsites": 56,
"nelements": 4,
"elements": [
"Li",
"Ni",
"P",
"O"
],
"chemical_system": "Li-Ni-O-P",
"density": 2.610176245626966,
"density_atomic": 0.07273629968080225,
"volume": 769.9044389905971,
"volume_molar": 8.279415898839657,
"formula_full": "Li4 Ni4 P12 O36",
"formula_reduced": "LiNi(PO3)3",
"formula_anonymous": "ABC3D9",
"energy": -410.82897186,
"energy_per_atom": -7.336231640357143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -375.93297186,
"band_gap": 4.6494,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 7.9993427,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:39.682000Z",
"spacegroup": 62
},
{
"id": "mp-1031616",
"created_at": "2022-09-04T14:39:07.785273Z",
"structure_string": "Mg6 Cr1 Ni1 O8\n1.0\n8.443829 0.000000 0.000000\n0.000000 4.308377 0.000000\n0.000000 0.000000 4.308377\nMg Cr Ni O\n6 1 1 8\ndirect\n0.500000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.248373 0.000000 0.500000 Mg\n0.751627 0.000000 0.500000 Mg\n0.248373 0.500000 0.000000 Mg\n0.751627 0.500000 0.000000 Mg\n0.000000 0.500000 0.500000 Cr\n0.000000 0.000000 0.000000 Ni\n0.252009 0.000000 0.000000 O\n0.747991 0.000000 0.000000 O\n0.250025 0.500000 0.500000 O\n0.749975 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",
"Cr",
"Ni",
"O"
],
"chemical_system": "Cr-Mg-Ni-O",
"density": 4.073757920291425,
"density_atomic": 0.10208293675799783,
"volume": 156.73530276592928,
"volume_molar": 5.899262845735271,
"formula_full": "Mg6 Cr1 Ni1 O8",
"formula_reduced": "Mg6CrNiO8",
"formula_anonymous": "ABC6D8",
"energy": -106.68518459,
"energy_per_atom": -6.667824036875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -96.64918459,
"band_gap": 0.1474000000000002,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 5.7728791,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:42.630000Z",
"spacegroup": 123
},
{
"id": "mp-1523198",
"created_at": "2022-09-04T14:39:06.541303Z",
"structure_string": "K1 La1 Eu1 W1 O6\n1.0\n0.000000 -4.269888 -4.269888\n4.269888 0.000000 -4.269888\n4.269888 -4.269888 0.000000\nK La Eu W O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 La\n-0.000000 -0.000000 -0.000000 Eu\n0.500000 0.500000 0.500000 W\n0.730032 0.269968 0.269968 O\n0.269968 0.730032 0.730032 O\n0.730032 0.269968 0.730032 O\n0.269968 0.730032 0.269968 O\n0.730032 0.730032 0.269968 O\n0.269968 0.269968 0.730032 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"K",
"La",
"Eu",
"W",
"O"
],
"chemical_system": "Eu-K-La-O-W",
"density": 6.503693125338188,
"density_atomic": 0.06422743136401621,
"volume": 155.69671381257444,
"volume_molar": 9.376275264487594,
"formula_full": "K1 La1 Eu1 W1 O6",
"formula_reduced": "KLaEuWO6",
"formula_anonymous": "ABCDE6",
"energy": -86.40647519000001,
"energy_per_atom": -8.640647519000002,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -77.84647519,
"band_gap": 0.0421000000000004,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 6.9573465,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:42.580000Z",
"spacegroup": 216
},
{
"id": "mp-29208",
"created_at": "2022-09-04T14:39:06.548098Z",
"structure_string": "Ca1 Mg2 Bi2\n1.0\n2.401075 -4.158784 0.000000\n2.401075 4.158784 0.000000\n0.000000 0.000000 7.740185\nCa Mg Bi\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Ca\n0.666667 0.333333 0.371538 Mg\n0.333333 0.666667 0.628462 Mg\n0.333333 0.666667 0.239162 Bi\n0.666667 0.333333 0.760838 Bi\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Ca",
"Mg",
"Bi"
],
"chemical_system": "Bi-Ca-Mg",
"density": 5.442553274512852,
"density_atomic": 0.032345701721036284,
"volume": 154.58004414689233,
"volume_molar": 18.618055690791994,
"formula_full": "Ca1 Mg2 Bi2",
"formula_reduced": "Ca(MgBi)2",
"formula_anonymous": "AB2C2",
"energy": -15.629774780000002,
"energy_per_atom": -3.125954956,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -15.629774780000002,
"band_gap": 0.4878,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0002297,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:31.809000Z",
"spacegroup": 164
},
{
"id": "mp-1206353",
"created_at": "2022-09-04T14:39:09.367208Z",
"structure_string": "Zn2 Ga1 Ag1 Se4\n1.0\n-2.942301 2.942301 5.709244\n2.942301 -2.942301 5.709244\n2.942301 2.942301 -5.709244\nZn Ga Ag Se\n2 1 1 4\ndirect\n0.250000 0.750000 0.500000 Zn\n0.750000 0.250000 0.500000 Zn\n0.000000 0.000000 0.000000 Ga\n0.500000 0.500000 0.000000 Ag\n0.893003 0.364854 0.000000 Se\n0.364854 0.893003 0.000000 Se\n0.635146 0.635146 0.528149 Se\n0.106997 0.106997 0.471851 Se\n",
"nsites": 8,
"nelements": 4,
"elements": [
"Zn",
"Ga",
"Ag",
"Se"
],
"chemical_system": "Ag-Ga-Se-Zn",
"density": 5.243174328866135,
"density_atomic": 0.0404647808581087,
"volume": 197.70278821111884,
"volume_molar": 14.88242524064783,
"formula_full": "Zn2 Ga1 Ag1 Se4",
"formula_reduced": "Zn2GaAgSe4",
"formula_anonymous": "ABC2D4",
"energy": -28.86470905,
"energy_per_atom": -3.60808863125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -26.97670905,
"band_gap": 0.6409000000000002,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0002547,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:35.353000Z",
"spacegroup": 121
},
{
"id": "mp-1210463",
"created_at": "2022-09-04T14:39:08.059791Z",
"structure_string": "Na6 Cu2 F12\n1.0\n4.560690 0.000000 -3.161911\n0.000000 5.760849 0.000000\n4.551038 0.000000 6.541608\nNa Cu F\n6 2 12\ndirect\n0.000000 0.000000 0.500000 Na\n0.500000 0.500000 0.000000 Na\n0.014680 0.442243 0.255301 Na\n0.985320 0.557757 0.744699 Na\n0.485320 0.942243 0.244699 Na\n0.514680 0.057757 0.755301 Na\n0.000000 0.000000 0.000000 Cu\n0.500000 0.500000 0.500000 Cu\n0.164757 0.721450 0.070338 F\n0.835243 0.278550 0.929662 F\n0.335243 0.221450 0.429662 F\n0.664757 0.778550 0.570338 F\n0.883829 0.056504 0.225705 F\n0.116171 0.943496 0.774295 F\n0.616171 0.556504 0.274295 F\n0.383829 0.443496 0.725705 F\n0.285095 0.175599 0.053341 F\n0.714905 0.824401 0.946659 F\n0.214905 0.675599 0.446659 F\n0.785095 0.324401 0.553341 F\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Na",
"Cu",
"F"
],
"chemical_system": "Cu-F-Na",
"density": 3.2133601282650885,
"density_atomic": 0.07850246419845376,
"volume": 254.76907259165927,
"volume_molar": 7.671276082208151,
"formula_full": "Na6 Cu2 F12",
"formula_reduced": "Na3CuF6",
"formula_anonymous": "AB3C6",
"energy": -89.65514508,
"energy_per_atom": -4.482757254,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -84.11114508,
"band_gap": 1.2227,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 3.9989722,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:26.116000Z",
"spacegroup": 14
},
{
"id": "mp-1095467",
"created_at": "2022-09-04T14:39:12.289307Z",
"structure_string": "Tm2 Si2 O7\n1.0\n4.471693 3.414889 0.000000\n-4.471693 3.414889 0.000000\n0.000000 0.997982 4.659215\nTm Si O\n2 2 7\ndirect\n0.308095 0.691905 0.500000 Tm\n0.691905 0.308095 0.500000 Tm\n0.218906 0.218906 0.090391 Si\n0.781094 0.781094 0.909609 Si\n0.382785 0.382785 0.783584 O\n0.617215 0.617215 0.216416 O\n0.000000 0.000000 0.000000 O\n0.084141 0.386370 0.281282 O\n0.386370 0.084141 0.281282 O\n0.915859 0.613630 0.718718 O\n0.613630 0.915859 0.718718 O\n",
"nsites": 11,
"nelements": 3,
"elements": [
"Tm",
"Si",
"O"
],
"chemical_system": "O-Si-Tm",
"density": 5.905253200008888,
"density_atomic": 0.07730389320885978,
"volume": 142.29554998323542,
"volume_molar": 7.790216650187812,
"formula_full": "Tm2 Si2 O7",
"formula_reduced": "Tm2Si2O7",
"formula_anonymous": "A2B2C7",
"energy": -95.29744913000002,
"energy_per_atom": -8.663404466363637,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -90.48844913,
"band_gap": 4.7967,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:31.690000Z",
"spacegroup": 12
}
]
}