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=10163",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-energy_above_hull&page=10161",
"results": [
{
"id": "mp-1185841",
"created_at": "2022-09-04T14:46:34.496792Z",
"structure_string": "Mg1 Al1 O3\n1.0\n3.674304 0.000000 0.000000\n0.000000 3.674304 0.000000\n0.000000 0.000000 3.674304\nMg Al O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Al\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Mg",
"Al",
"O"
],
"chemical_system": "Al-Mg-O",
"density": 3.3235815349581737,
"density_atomic": 0.10079633647628784,
"volume": 49.60497747034924,
"volume_molar": 5.974563134461437,
"formula_full": "Mg1 Al1 O3",
"formula_reduced": "MgAlO3",
"formula_anonymous": "ABC3",
"energy": -32.90649998,
"energy_per_atom": -6.581299996,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -30.84549998,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.3339832,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:42.043000Z",
"spacegroup": 221
},
{
"id": "mp-758098",
"created_at": "2022-09-04T14:46:34.537859Z",
"structure_string": "Li2 P6 W4 O24\n1.0\n8.632049 0.000000 0.000000\n-4.214332 7.546675 0.000000\n-4.312014 -2.482760 7.640176\nLi P W O\n2 6 4 24\ndirect\n0.349061 0.813983 0.581215 Li\n0.650939 0.186017 0.418785 Li\n0.006142 0.541399 0.253343 P\n0.711223 0.742144 0.750937 P\n0.283072 0.027104 0.748013 P\n0.716928 0.972896 0.251987 P\n0.288777 0.257856 0.249063 P\n0.993858 0.458601 0.746657 P\n0.797086 0.140496 0.930575 W\n0.796748 0.646909 0.438359 W\n0.203252 0.353091 0.561641 W\n0.202914 0.859504 0.069425 W\n0.641741 0.878929 0.745872 O\n0.175063 0.542706 0.429579 O\n0.909758 0.387526 0.096839 O\n0.137888 0.738640 0.243365 O\n0.500243 0.091202 0.777780 O\n0.907917 0.805965 0.935351 O\n0.828913 0.524103 0.271031 O\n0.223057 0.239603 0.382468 O\n0.131663 0.838051 0.598916 O\n0.533182 0.543796 0.710548 O\n0.285695 0.004778 0.915917 O\n0.226476 0.168493 0.693522 O\n0.773524 0.831507 0.306478 O\n0.714305 0.995222 0.084083 O\n0.466818 0.456204 0.289452 O\n0.868337 0.161949 0.401084 O\n0.776943 0.760397 0.617532 O\n0.171087 0.475897 0.728969 O\n0.092083 0.194035 0.064649 O\n0.499757 0.908798 0.222220 O\n0.862112 0.261360 0.756635 O\n0.090242 0.612474 0.903161 O\n0.824937 0.457294 0.570421 O\n0.358259 0.121071 0.254128 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
"Li",
"P",
"W",
"O"
],
"chemical_system": "Li-O-P-W",
"density": 4.400926239813804,
"density_atomic": 0.0723318533798992,
"volume": 497.70603569248914,
"volume_molar": 8.325710566782648,
"formula_full": "Li2 P6 W4 O24",
"formula_reduced": "LiP3(WO6)2",
"formula_anonymous": "AB2C3D12",
"energy": -298.00496205,
"energy_per_atom": -8.277915612500001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -263.76496205,
"band_gap": 2.3861,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.999939,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:32.584000Z",
"spacegroup": 2
},
{
"id": "mp-1039875",
"created_at": "2022-09-04T14:46:34.486590Z",
"structure_string": "Mg30 Cr1 Si1 O32\n1.0\n8.573820 0.000000 0.000000\n0.000000 8.573820 0.000000\n0.000000 0.000000 8.532754\nMg Cr Si O\n30 1 1 32\ndirect\n0.500000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.500000 0.000000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.253308 0.000000 0.251432 Mg\n0.253308 0.000000 0.748568 Mg\n0.746692 0.000000 0.251432 Mg\n0.746692 0.000000 0.748568 Mg\n0.250286 0.500000 0.250439 Mg\n0.250286 0.500000 0.749561 Mg\n0.749714 0.500000 0.250439 Mg\n0.749714 0.500000 0.749561 Mg\n0.000000 0.253308 0.251432 Mg\n0.000000 0.253308 0.748568 Mg\n0.500000 0.250286 0.250439 Mg\n0.500000 0.250286 0.749561 Mg\n0.000000 0.746692 0.251432 Mg\n0.000000 0.746692 0.748568 Mg\n0.500000 0.749714 0.250439 Mg\n0.500000 0.749714 0.749561 Mg\n0.251538 0.251538 0.000000 Mg\n0.250475 0.250475 0.500000 Mg\n0.748462 0.251538 0.000000 Mg\n0.749525 0.250475 0.500000 Mg\n0.251538 0.748462 0.000000 Mg\n0.250475 0.749525 0.500000 Mg\n0.748462 0.748462 0.000000 Mg\n0.749525 0.749525 0.500000 Mg\n0.000000 0.000000 0.500000 Cr\n0.000000 0.000000 0.000000 Si\n0.000000 0.259267 0.000000 O\n0.000000 0.259962 0.500000 O\n0.500000 0.251397 0.000000 O\n0.500000 0.251472 0.500000 O\n0.000000 0.740733 0.000000 O\n0.000000 0.740038 0.500000 O\n0.500000 0.748603 0.000000 O\n0.500000 0.748528 0.500000 O\n0.249280 0.249280 0.249703 O\n0.249280 0.249280 0.750297 O\n0.750720 0.249280 0.249703 O\n0.750720 0.249280 0.750297 O\n0.249280 0.750720 0.249703 O\n0.249280 0.750720 0.750297 O\n0.750720 0.750720 0.249703 O\n0.750720 0.750720 0.750297 O\n0.000000 0.000000 0.257771 O\n0.000000 0.000000 0.742229 O\n0.500000 0.000000 0.249870 O\n0.500000 0.000000 0.750130 O\n0.000000 0.500000 0.249870 O\n0.000000 0.500000 0.750130 O\n0.500000 0.500000 0.250010 O\n0.500000 0.500000 0.749990 O\n0.259267 0.000000 0.000000 O\n0.259962 0.000000 0.500000 O\n0.740733 0.000000 0.000000 O\n0.740038 0.000000 0.500000 O\n0.251397 0.500000 0.000000 O\n0.251472 0.500000 0.500000 O\n0.748603 0.500000 0.000000 O\n0.748528 0.500000 0.500000 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Mg",
"Cr",
"Si",
"O"
],
"chemical_system": "Cr-Mg-O-Si",
"density": 3.497709931480156,
"density_atomic": 0.1020333217692604,
"volume": 627.2460691295586,
"volume_molar": 5.902131436648269,
"formula_full": "Mg30 Cr1 Si1 O32",
"formula_reduced": "Mg30CrSiO32",
"formula_anonymous": "ABC30D32",
"energy": -408.36248098,
"energy_per_atom": -6.3806637653125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -384.37948098,
"band_gap": 0.6909999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9979007,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:34.489000Z",
"spacegroup": 123
},
{
"id": "mp-3916",
"created_at": "2022-09-04T14:46:34.550166Z",
"structure_string": "K8 S12 O24\n1.0\n5.815563 0.000000 0.000000\n0.000000 9.954275 0.000000\n0.000000 0.000000 14.306694\nK S O\n8 12 24\ndirect\n0.250000 0.817384 0.235282 K\n0.750000 0.182616 0.764718 K\n0.250000 0.317384 0.264718 K\n0.750000 0.682616 0.735282 K\n0.250000 0.865098 0.910798 K\n0.750000 0.134902 0.089202 K\n0.250000 0.365098 0.589202 K\n0.750000 0.634902 0.410798 K\n0.250000 0.702367 0.532540 S\n0.750000 0.297633 0.467460 S\n0.250000 0.202367 0.967460 S\n0.750000 0.797633 0.032540 S\n0.250000 0.913698 0.541314 S\n0.750000 0.086302 0.458686 S\n0.250000 0.413698 0.958686 S\n0.750000 0.586302 0.041314 S\n0.250000 0.970780 0.684749 S\n0.750000 0.029220 0.315251 S\n0.250000 0.470780 0.815251 S\n0.750000 0.529220 0.184749 S\n0.539528 0.351293 0.424496 O\n0.039528 0.648707 0.575504 O\n0.960472 0.851293 0.075504 O\n0.460472 0.148707 0.924496 O\n0.460472 0.648707 0.575504 O\n0.960472 0.351293 0.424496 O\n0.039528 0.148707 0.924496 O\n0.539528 0.851293 0.075504 O\n0.539357 0.080258 0.271146 O\n0.039357 0.919742 0.728854 O\n0.960643 0.580258 0.228854 O\n0.460643 0.419742 0.771146 O\n0.460643 0.919742 0.728854 O\n0.960643 0.080258 0.271146 O\n0.039357 0.419742 0.771146 O\n0.539357 0.580258 0.228854 O\n0.250000 0.691591 0.429666 O\n0.750000 0.308409 0.570334 O\n0.250000 0.191591 0.070334 O\n0.750000 0.808409 0.929666 O\n0.750000 0.382740 0.171672 O\n0.250000 0.617260 0.828328 O\n0.750000 0.882740 0.328328 O\n0.250000 0.117260 0.671672 O\n",
"nsites": 44,
"nelements": 3,
"elements": [
"K",
"S",
"O"
],
"chemical_system": "K-O-S",
"density": 2.1684819652253653,
"density_atomic": 0.05312659584775802,
"volume": 828.2104151014755,
"volume_molar": 11.335453860543444,
"formula_full": "K8 S12 O24",
"formula_reduced": "K2(SO2)3",
"formula_anonymous": "A2B3C6",
"energy": -259.43941039000003,
"energy_per_atom": -5.896350236136365,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -242.95141039,
"band_gap": 3.444,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 5.79e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:31.011000Z",
"spacegroup": 62
},
{
"id": "mp-568545",
"created_at": "2022-09-04T14:46:34.568079Z",
"structure_string": "Cd32 P16 I24\n1.0\n12.823556 0.000000 0.000000\n0.000000 12.927722 0.000000\n0.000000 0.000000 13.219548\nCd P I\n32 16 24\ndirect\n0.797475 0.423740 0.908916 Cd\n0.797475 0.923740 0.591084 Cd\n0.587064 0.208426 0.939193 Cd\n0.594611 0.568812 0.017334 Cd\n0.094611 0.931188 0.017334 Cd\n0.912936 0.708426 0.060807 Cd\n0.957522 0.429061 0.213986 Cd\n0.957522 0.929061 0.286014 Cd\n0.457522 0.070939 0.213986 Cd\n0.042478 0.570939 0.786014 Cd\n0.087064 0.291574 0.939193 Cd\n0.042478 0.070939 0.713986 Cd\n0.702525 0.923740 0.091084 Cd\n0.542478 0.429061 0.713986 Cd\n0.594611 0.068812 0.482666 Cd\n0.457522 0.570939 0.286014 Cd\n0.405389 0.431188 0.982666 Cd\n0.912936 0.208426 0.439193 Cd\n0.587064 0.708426 0.560807 Cd\n0.905389 0.568812 0.517334 Cd\n0.202525 0.576260 0.091084 Cd\n0.094611 0.431188 0.482666 Cd\n0.412936 0.791574 0.060807 Cd\n0.702525 0.423740 0.408916 Cd\n0.405389 0.931188 0.517334 Cd\n0.412936 0.291574 0.439193 Cd\n0.542478 0.929061 0.786014 Cd\n0.905389 0.068812 0.982666 Cd\n0.297475 0.076260 0.908916 Cd\n0.202525 0.076260 0.408916 Cd\n0.087064 0.791574 0.560807 Cd\n0.297475 0.576260 0.591084 Cd\n0.552216 0.547665 0.453448 P\n0.095857 0.097875 0.896815 P\n0.552216 0.047665 0.046552 P\n0.904143 0.402125 0.396815 P\n0.447784 0.452335 0.546552 P\n0.595857 0.402125 0.896815 P\n0.095857 0.597875 0.603185 P\n0.595857 0.902125 0.603185 P\n0.947784 0.047665 0.546552 P\n0.404143 0.597875 0.103185 P\n0.447784 0.952335 0.953448 P\n0.404143 0.097875 0.396815 P\n0.947784 0.547665 0.953448 P\n0.052216 0.952335 0.453448 P\n0.052216 0.452335 0.046552 P\n0.904143 0.902125 0.103185 P\n0.682393 0.252876 0.573447 I\n0.247977 0.430422 0.321171 I\n0.182393 0.247124 0.573447 I\n0.252023 0.930422 0.678829 I\n0.817607 0.752876 0.426553 I\n0.061742 0.175085 0.256858 I\n0.317607 0.247124 0.073447 I\n0.747977 0.069578 0.321171 I\n0.061742 0.675085 0.243142 I\n0.561742 0.324915 0.256858 I\n0.182393 0.747124 0.926553 I\n0.938258 0.824915 0.743142 I\n0.317607 0.747124 0.426553 I\n0.938258 0.324915 0.756858 I\n0.252023 0.430422 0.821171 I\n0.752023 0.069578 0.821171 I\n0.438258 0.175085 0.756858 I\n0.817607 0.252876 0.073447 I\n0.752023 0.569578 0.678829 I\n0.438258 0.675085 0.743142 I\n0.247977 0.930422 0.178829 I\n0.682393 0.752876 0.926553 I\n0.561742 0.824915 0.243142 I\n0.747977 0.569578 0.178829 I\n",
"nsites": 72,
"nelements": 3,
"elements": [
"Cd",
"P",
"I"
],
"chemical_system": "Cd-I-P",
"density": 5.408854459836882,
"density_atomic": 0.03285378519141212,
"volume": 2191.528299722998,
"volume_molar": 18.330127639521336,
"formula_full": "Cd32 P16 I24",
"formula_reduced": "Cd4P2I3",
"formula_anonymous": "A2B3C4",
"energy": -185.84607117,
"energy_per_atom": -2.5811954329166666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -176.75007117,
"band_gap": 1.379,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 8.2e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:36.597000Z",
"spacegroup": 61
},
{
"id": "mp-628647",
"created_at": "2022-09-04T14:46:35.594897Z",
"structure_string": "Tl4 Hg12 As8 Cl12\n1.0\n6.340572 0.000000 0.000000\n0.000000 12.582005 0.000000\n0.000000 0.000000 12.654435\nTl Hg As Cl\n4 12 8 12\ndirect\n0.982668 0.750000 0.252378 Tl\n0.017332 0.750000 0.752378 Tl\n0.017332 0.250000 0.747622 Tl\n0.982668 0.250000 0.247622 Tl\n0.542341 0.000000 0.250000 Hg\n0.449931 0.250000 0.979725 Hg\n0.457659 0.500000 0.750000 Hg\n0.449931 0.750000 0.520275 Hg\n0.000000 0.500000 0.000000 Hg\n0.457659 0.000000 0.750000 Hg\n0.542341 0.500000 0.250000 Hg\n0.000000 0.500000 0.500000 Hg\n0.550069 0.750000 0.020275 Hg\n0.000000 0.000000 0.500000 Hg\n0.000000 0.000000 0.000000 Hg\n0.550069 0.250000 0.479725 Hg\n0.378904 0.050584 0.944221 As\n0.621096 0.449416 0.444221 As\n0.378904 0.949416 0.555779 As\n0.378904 0.550584 0.555779 As\n0.621096 0.550584 0.055779 As\n0.378904 0.449416 0.944221 As\n0.621096 0.949416 0.055779 As\n0.621096 0.050584 0.444221 As\n0.896163 0.250000 0.996870 Cl\n0.547114 0.250000 0.704458 Cl\n0.097512 0.500000 0.250000 Cl\n0.902488 0.000000 0.750000 Cl\n0.902488 0.500000 0.750000 Cl\n0.097512 0.000000 0.250000 Cl\n0.547114 0.750000 0.795542 Cl\n0.103837 0.250000 0.496870 Cl\n0.452886 0.750000 0.295542 Cl\n0.103837 0.750000 0.003130 Cl\n0.896163 0.750000 0.503130 Cl\n0.452886 0.250000 0.204458 Cl\n",
"nsites": 36,
"nelements": 4,
"elements": [
"Tl",
"Hg",
"As",
"Cl"
],
"chemical_system": "As-Cl-Hg-Tl",
"density": 6.989689892982178,
"density_atomic": 0.03566000908071826,
"volume": 1009.5342353534503,
"volume_molar": 16.88765907593735,
"formula_full": "Tl4 Hg12 As8 Cl12",
"formula_reduced": "TlHg3As2Cl3",
"formula_anonymous": "AB2C3D3",
"energy": -97.25894529,
"energy_per_atom": -2.701637369166667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -89.89094529,
"band_gap": 0.9211999999999998,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 4.8e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:41.577000Z",
"spacegroup": 57
},
{
"id": "mp-1206904",
"created_at": "2022-09-04T14:46:35.599658Z",
"structure_string": "Nd2 Ti1 Ge2\n1.0\n3.013303 0.000000 0.000000\n0.000000 3.013303 0.000000\n0.000000 0.000000 14.630157\nNd Ti Ge\n2 1 2\ndirect\n0.500000 0.500000 0.621312 Nd\n0.500000 0.500000 0.378688 Nd\n0.500000 0.500000 0.000000 Ti\n0.500000 0.500000 0.172901 Ge\n0.500000 0.500000 0.827099 Ge\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Nd",
"Ti",
"Ge"
],
"chemical_system": "Ge-Nd-Ti",
"density": 6.020449740689909,
"density_atomic": 0.0376387688806051,
"volume": 132.84175196751593,
"volume_molar": 15.999834583067758,
"formula_full": "Nd2 Ti1 Ge2",
"formula_reduced": "Nd2TiGe2",
"formula_anonymous": "AB2C2",
"energy": -23.76548558,
"energy_per_atom": -4.753097116,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -23.76548558,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.1815775,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:34.507000Z",
"spacegroup": 123
},
{
"id": "mp-1200183",
"created_at": "2022-09-04T14:46:35.605068Z",
"structure_string": "B12 S24\n1.0\n4.231718 0.000000 0.000000\n0.000000 13.943169 0.000000\n0.000000 7.365129 15.933150\nB S\n12 24\ndirect\n0.978563 0.763570 0.908165 B\n0.478563 0.236430 0.591835 B\n0.021437 0.236430 0.091835 B\n0.521437 0.763570 0.408165 B\n0.976763 0.834036 0.723730 B\n0.476763 0.165964 0.776270 B\n0.023237 0.165964 0.276270 B\n0.523237 0.834036 0.223730 B\n0.743972 0.620411 0.834891 B\n0.243972 0.379589 0.665109 B\n0.256028 0.379589 0.165109 B\n0.756028 0.620411 0.334891 B\n0.802441 0.713730 0.726239 S\n0.302441 0.286270 0.773761 S\n0.197559 0.286270 0.273761 S\n0.697559 0.713730 0.226239 S\n0.814557 0.633539 0.932229 S\n0.314557 0.366461 0.567771 S\n0.185443 0.366461 0.067771 S\n0.685443 0.633539 0.432229 S\n0.085082 0.870801 0.808307 S\n0.585082 0.129199 0.691693 S\n0.914918 0.129199 0.191693 S\n0.414918 0.870801 0.308307 S\n0.048123 0.790502 0.996948 S\n0.548123 0.209498 0.503052 S\n0.951877 0.209498 0.003052 S\n0.451877 0.790502 0.496948 S\n0.049427 0.932679 0.621109 S\n0.549427 0.067321 0.878891 S\n0.950573 0.067321 0.378891 S\n0.450573 0.932679 0.121109 S\n0.592642 0.495982 0.846882 S\n0.092642 0.504018 0.653118 S\n0.407358 0.504018 0.153118 S\n0.907358 0.495982 0.346882 S\n",
"nsites": 36,
"nelements": 2,
"elements": [
"B",
"S"
],
"chemical_system": "B-S",
"density": 1.588436919271937,
"density_atomic": 0.038293286930553755,
"volume": 940.112559814656,
"volume_molar": 15.726361570688272,
"formula_full": "B12 S24",
"formula_reduced": "BS2",
"formula_anonymous": "AB2",
"energy": -190.42782182,
"energy_per_atom": -5.289661717222222,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -178.35582182000002,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.007029,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:40.450000Z",
"spacegroup": 14
},
{
"id": "mp-1226926",
"created_at": "2022-09-04T14:46:35.886776Z",
"structure_string": "Ce1 Co10 Mo2\n1.0\n0.000000 0.000000 4.664772\n-4.241815 4.231554 2.332386\n-4.241815 -4.231554 -2.332386\nCe Co Mo\n1 10 2\ndirect\n0.000000 0.000000 0.000000 Ce\n0.709944 0.790056 0.209944 Co\n0.290056 0.209944 0.790056 Co\n0.500000 0.780002 0.780002 Co\n0.500000 0.219998 0.219998 Co\n0.500000 0.000000 0.500000 Co\n0.000000 0.000000 0.500000 Co\n0.500000 0.500000 0.000000 Co\n0.000000 0.500000 0.000000 Co\n0.639916 0.360084 0.639916 Co\n0.360084 0.639916 0.360084 Co\n0.000000 0.359004 0.359004 Mo\n0.000000 0.640996 0.640996 Mo\n",
"nsites": 13,
"nelements": 3,
"elements": [
"Ce",
"Co",
"Mo"
],
"chemical_system": "Ce-Co-Mo",
"density": 9.135899546965385,
"density_atomic": 0.07763031065982133,
"volume": 167.4603629626892,
"volume_molar": 7.757460596015423,
"formula_full": "Ce1 Co10 Mo2",
"formula_reduced": "Ce(Co5Mo)2",
"formula_anonymous": "AB2C10",
"energy": -99.05603057,
"energy_per_atom": -7.6196946592307695,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -99.05603057,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.2113837,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:38.008000Z",
"spacegroup": 71
},
{
"id": "mp-1072",
"created_at": "2022-09-04T14:46:34.526369Z",
"structure_string": "Nb5 Ga13\n1.0\n1.902866 -20.401095 0.000000\n1.902866 20.401095 0.000000\n0.000000 0.000000 3.790718\nNb Ga\n5 13\ndirect\n0.107979 0.892021 0.500000 Nb\n0.892021 0.107979 0.500000 Nb\n0.283915 0.716085 0.000000 Nb\n0.716085 0.283915 0.000000 Nb\n0.500000 0.500000 0.000000 Nb\n0.445142 0.554858 0.500000 Ga\n0.554858 0.445142 0.500000 Ga\n0.335656 0.664344 0.500000 Ga\n0.664344 0.335656 0.500000 Ga\n0.228179 0.771821 0.500000 Ga\n0.000000 0.000000 0.500000 Ga\n0.945389 0.054611 0.000000 Ga\n0.054611 0.945389 0.000000 Ga\n0.835045 0.164955 0.000000 Ga\n0.164955 0.835045 0.000000 Ga\n0.611893 0.388107 0.000000 Ga\n0.388107 0.611893 0.000000 Ga\n0.771821 0.228179 0.500000 Ga\n",
"nsites": 18,
"nelements": 2,
"elements": [
"Nb",
"Ga"
],
"chemical_system": "Ga-Nb",
"density": 7.734843038834171,
"density_atomic": 0.0611588551942573,
"volume": 294.31551559994153,
"volume_molar": 9.84671923774902,
"formula_full": "Nb5 Ga13",
"formula_reduced": "Nb5Ga13",
"formula_anonymous": "A5B13",
"energy": -94.23408499,
"energy_per_atom": -5.235226943888889,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -94.23408499,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004012,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:34.011000Z",
"spacegroup": 65
},
{
"id": "mp-1187285",
"created_at": "2022-09-04T14:46:34.531118Z",
"structure_string": "Tb3 Ho1\n1.0\n5.025129 0.000000 0.000000\n0.000000 5.025129 0.000000\n0.000000 0.000000 5.025129\nTb Ho\n3 1\ndirect\n0.000000 0.500000 0.500000 Tb\n0.500000 0.000000 0.500000 Tb\n0.500000 0.500000 0.000000 Tb\n0.000000 0.000000 0.000000 Ho\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Tb",
"Ho"
],
"chemical_system": "Ho-Tb",
"density": 8.397379931350429,
"density_atomic": 0.03152233254550201,
"volume": 126.8941628677402,
"volume_molar": 19.10436276029742,
"formula_full": "Tb3 Ho1",
"formula_reduced": "Tb3Ho",
"formula_anonymous": "AB3",
"energy": -18.40509799,
"energy_per_atom": -4.6012744975,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -18.40509799,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0008246,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:42.723000Z",
"spacegroup": 221
},
{
"id": "mp-558276",
"created_at": "2022-09-04T14:46:34.546673Z",
"structure_string": "K8 Er4 N20 O60\n1.0\n12.199043 0.000000 0.000000\n0.000000 8.099091 0.000000\n0.000000 3.160222 14.179063\nK Er N O\n8 4 20 60\ndirect\n0.838391 0.202270 0.028449 K\n0.886853 0.630959 0.391773 K\n0.338391 0.797730 0.471551 K\n0.386853 0.369041 0.108227 K\n0.661609 0.202270 0.528449 K\n0.113147 0.369041 0.608227 K\n0.613147 0.630959 0.891773 K\n0.161609 0.797730 0.971551 K\n0.948574 0.749096 0.732361 Er\n0.551426 0.749096 0.232361 Er\n0.448574 0.250904 0.767639 Er\n0.051426 0.250904 0.267639 Er\n0.512150 0.414345 0.341601 N\n0.809131 0.598742 0.613865 N\n0.643629 0.870920 0.387170 N\n0.412495 0.912704 0.876907 N\n0.087505 0.912704 0.376907 N\n0.816758 0.241530 0.294152 N\n0.012150 0.585655 0.158399 N\n0.190869 0.401258 0.386135 N\n0.987850 0.414345 0.841601 N\n0.316758 0.758470 0.205848 N\n0.356371 0.129080 0.612830 N\n0.587505 0.087296 0.123093 N\n0.912495 0.087296 0.623093 N\n0.856371 0.870920 0.887170 N\n0.183242 0.758470 0.705848 N\n0.309131 0.401258 0.886135 N\n0.487850 0.585655 0.658399 N\n0.143629 0.129080 0.112830 N\n0.683242 0.241530 0.794152 N\n0.690869 0.598742 0.113865 N\n0.337288 0.025470 0.867310 O\n0.162712 0.025470 0.367310 O\n0.620561 0.265421 0.861275 O\n0.005149 0.039440 0.662364 O\n0.991265 0.728246 0.112780 O\n0.994851 0.960560 0.337636 O\n0.379439 0.734579 0.138725 O\n0.297916 0.191433 0.671168 O\n0.397260 0.765521 0.921290 O\n0.252715 0.459955 0.438386 O\n0.560899 0.526834 0.377431 O\n0.512682 0.536516 0.746488 O\n0.184611 0.087362 0.043862 O\n0.633508 0.228157 0.717657 O\n0.783026 0.607967 0.697796 O\n0.102740 0.765521 0.421290 O\n0.012682 0.463484 0.753512 O\n0.487318 0.463484 0.253512 O\n0.702084 0.808567 0.328832 O\n0.684611 0.912638 0.456138 O\n0.094594 0.343930 0.414120 O\n0.747285 0.540045 0.561614 O\n0.060899 0.473166 0.122569 O\n0.866492 0.228157 0.217657 O\n0.247285 0.459955 0.938386 O\n0.815389 0.912638 0.956138 O\n0.458886 0.114641 0.632515 O\n0.366492 0.771843 0.282343 O\n0.202084 0.191433 0.171168 O\n0.283630 0.768476 0.697867 O\n0.315389 0.087362 0.543862 O\n0.283026 0.392033 0.802204 O\n0.837288 0.974530 0.632690 O\n0.797916 0.808567 0.828832 O\n0.216974 0.392033 0.302204 O\n0.494851 0.039440 0.162364 O\n0.541114 0.885359 0.367485 O\n0.133508 0.771843 0.782343 O\n0.594594 0.656070 0.085880 O\n0.505149 0.960560 0.837636 O\n0.216370 0.768476 0.197867 O\n0.662712 0.974530 0.132690 O\n0.008735 0.271754 0.887220 O\n0.041114 0.114641 0.132515 O\n0.120561 0.734579 0.638725 O\n0.879439 0.265421 0.361275 O\n0.716370 0.231524 0.302133 O\n0.783630 0.231524 0.802133 O\n0.897260 0.234479 0.578710 O\n0.905406 0.656070 0.585880 O\n0.405406 0.343930 0.914120 O\n0.958886 0.885359 0.867485 O\n0.939101 0.526834 0.877431 O\n0.508735 0.728246 0.612780 O\n0.716974 0.607967 0.197796 O\n0.987318 0.536516 0.246488 O\n0.602740 0.234479 0.078710 O\n0.752715 0.540045 0.061614 O\n0.491265 0.271754 0.387220 O\n0.439101 0.473166 0.622569 O\n",
"nsites": 92,
"nelements": 4,
"elements": [
"K",
"Er",
"N",
"O"
],
"chemical_system": "Er-K-N-O",
"density": 2.6337104131194153,
"density_atomic": 0.0656716993444717,
"volume": 1400.9078631790367,
"volume_molar": 9.170069938972805,
"formula_full": "K8 Er4 N20 O60",
"formula_reduced": "K2Er(NO3)5",
"formula_anonymous": "AB2C5D15",
"energy": -626.34877183,
"energy_per_atom": -6.808138824239131,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -585.12877183,
"band_gap": 3.4534,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0004671,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:42.175000Z",
"spacegroup": 14
}
]
}