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_stable&page=12164",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_stable&page=12162",
"results": [
{
"id": "mp-696839",
"created_at": "2022-09-04T14:47:25.505849Z",
"structure_string": "Fe1 Si4 O6\n1.0\n2.821075 0.000000 0.000000\n-0.309750 4.671183 0.000000\n-0.785677 -1.952075 11.805959\nFe Si O\n1 4 6\ndirect\n0.024251 0.124249 0.127868 Fe\n0.781917 0.882373 0.780215 Si\n0.401532 0.312541 0.779752 Si\n0.462848 0.691173 0.954221 Si\n0.462317 0.564259 0.526883 Si\n0.488332 0.048734 0.009542 O\n0.968815 0.591075 0.018191 O\n0.552923 0.159801 0.221074 O\n0.543772 0.553646 0.684672 O\n0.393671 0.250798 0.459197 O\n0.985621 0.755352 0.535386 O\n",
"nsites": 11,
"nelements": 3,
"elements": [
"Fe",
"Si",
"O"
],
"chemical_system": "Fe-O-Si",
"density": 2.8197580033404037,
"density_atomic": 0.07070496318933285,
"volume": 155.5760657217845,
"volume_molar": 8.517281515123612,
"formula_full": "Fe1 Si4 O6",
"formula_reduced": "Fe(Si2O3)2",
"formula_anonymous": "AB4C6",
"energy": -77.08976844,
"energy_per_atom": -7.008160767272727,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -70.71176844,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.1017647,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:08.163000Z",
"spacegroup": 1
},
{
"id": "mp-766349",
"created_at": "2022-09-04T14:47:25.568416Z",
"structure_string": "Ba4 Ca4 I16\n1.0\n8.333618 0.000000 0.000000\n0.000000 8.567889 0.000000\n0.000000 5.310358 16.760158\nBa Ca I\n4 4 16\ndirect\n0.046599 0.718418 0.842716 Ba\n0.453401 0.718418 0.342716 Ba\n0.546599 0.281582 0.657284 Ba\n0.953401 0.281582 0.157284 Ba\n0.345780 0.812610 0.596566 Ca\n0.154220 0.812610 0.096566 Ca\n0.845780 0.187390 0.903434 Ca\n0.654220 0.187390 0.403434 Ca\n0.188663 0.040913 0.677415 I\n0.311337 0.040913 0.177415 I\n0.689691 0.952769 0.580249 I\n0.810309 0.952769 0.080249 I\n0.357191 0.538835 0.758987 I\n0.260134 0.538486 0.524333 I\n0.142809 0.538835 0.258987 I\n0.760134 0.461514 0.975667 I\n0.239866 0.538486 0.024333 I\n0.857191 0.461165 0.741013 I\n0.739866 0.461514 0.475667 I\n0.642809 0.461165 0.241013 I\n0.189691 0.047231 0.919751 I\n0.310309 0.047231 0.419751 I\n0.688663 0.959087 0.822585 I\n0.811337 0.959087 0.322585 I\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Ba",
"Ca",
"I"
],
"chemical_system": "Ba-Ca-I",
"density": 3.802144665325878,
"density_atomic": 0.020055140674181505,
"volume": 1196.7006559518682,
"volume_molar": 30.027915823860344,
"formula_full": "Ba4 Ca4 I16",
"formula_reduced": "BaCaI4",
"formula_anonymous": "ABC4",
"energy": -85.76936003,
"energy_per_atom": -3.5737233345833332,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -79.70536003,
"band_gap": 3.2719,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0824928,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:01.380000Z",
"spacegroup": 14
},
{
"id": "mp-1521904",
"created_at": "2022-09-04T14:47:25.589401Z",
"structure_string": "K1 La1 V1 W1 O6\n1.0\n-0.000000 -4.020840 -4.020840\n4.020840 0.000000 -4.020840\n4.020840 -4.020840 0.000000\nK La V 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 V\n0.500000 0.500000 0.500000 W\n0.742103 0.257897 0.257897 O\n0.257897 0.742103 0.742103 O\n0.742103 0.257897 0.742103 O\n0.257897 0.742103 0.257897 O\n0.742103 0.742103 0.257897 O\n0.257897 0.257897 0.742103 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"K",
"La",
"V",
"W",
"O"
],
"chemical_system": "K-La-O-V-W",
"density": 6.498306375670048,
"density_atomic": 0.07691652041909106,
"volume": 130.01108143625737,
"volume_molar": 7.829450327689648,
"formula_full": "K1 La1 V1 W1 O6",
"formula_reduced": "KLaVWO6",
"formula_anonymous": "ABCDE6",
"energy": -84.23109865,
"energy_per_atom": -8.423109865,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -73.97109865,
"band_gap": 0.5106000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.9999995,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:02.962000Z",
"spacegroup": 216
},
{
"id": "mp-568293",
"created_at": "2022-09-04T14:47:25.616682Z",
"structure_string": "Ca12 N8\n1.0\n6.213581 0.000000 0.000000\n0.000000 6.362014 0.000000\n0.000000 0.000000 8.973813\nCa N\n12 8\ndirect\n0.606275 0.105106 0.847114 Ca\n0.955018 0.750000 0.000000 Ca\n0.455018 0.750000 0.500000 Ca\n0.106275 0.105106 0.652886 Ca\n0.893725 0.894894 0.347114 Ca\n0.544982 0.250000 0.500000 Ca\n0.393725 0.605106 0.847114 Ca\n0.044982 0.250000 0.000000 Ca\n0.393725 0.894894 0.152886 Ca\n0.606275 0.394894 0.152886 Ca\n0.106275 0.394894 0.347114 Ca\n0.893725 0.605106 0.652886 Ca\n0.752789 0.031424 0.112084 N\n0.747211 0.531424 0.387916 N\n0.252789 0.031424 0.387916 N\n0.747211 0.968576 0.612084 N\n0.752789 0.468576 0.887916 N\n0.252789 0.468576 0.612084 N\n0.247211 0.968576 0.887916 N\n0.247211 0.531424 0.112084 N\n",
"nsites": 20,
"nelements": 2,
"elements": [
"Ca",
"N"
],
"chemical_system": "Ca-N",
"density": 2.7757642256337256,
"density_atomic": 0.05637887372431288,
"volume": 354.74280841078917,
"volume_molar": 10.68155562923742,
"formula_full": "Ca12 N8",
"formula_reduced": "Ca3N2",
"formula_anonymous": "A2B3",
"energy": -108.78164074,
"energy_per_atom": -5.439082037,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -105.89364074,
"band_gap": 1.9668,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003971,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:13.277000Z",
"spacegroup": 60
},
{
"id": "mp-1025180",
"created_at": "2022-09-04T14:47:25.635696Z",
"structure_string": "Mn1 Cr2 Se4\n1.0\n1.861859 6.806349 0.000000\n-1.861859 6.806349 0.000000\n0.000000 3.032954 5.696624\nMn Cr Se\n1 2 4\ndirect\n0.000000 0.000000 0.000000 Mn\n0.740841 0.740841 0.273610 Cr\n0.259159 0.259159 0.726390 Cr\n0.871645 0.871645 0.456996 Se\n0.128355 0.128355 0.543004 Se\n0.637178 0.637178 0.022300 Se\n0.362822 0.362822 0.977700 Se\n",
"nsites": 7,
"nelements": 3,
"elements": [
"Mn",
"Cr",
"Se"
],
"chemical_system": "Cr-Mn-Se",
"density": 5.460394705932345,
"density_atomic": 0.048483000182441935,
"volume": 144.38050396342928,
"volume_molar": 12.421138826678702,
"formula_full": "Mn1 Cr2 Se4",
"formula_reduced": "Mn(CrSe2)2",
"formula_anonymous": "AB2C4",
"energy": -47.84512221,
"energy_per_atom": -6.8350174585714285,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -45.95712221,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.9695259,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:05.217000Z",
"spacegroup": 12
},
{
"id": "mp-732241",
"created_at": "2022-09-04T14:47:25.658016Z",
"structure_string": "Os16 C64 N4 O48\n1.0\n12.215898 0.000000 0.000000\n0.000000 12.792482 0.000000\n0.000000 0.000000 16.707748\nOs C N O\n16 64 4 48\ndirect\n0.357060 0.209078 0.431569 Os\n0.142940 0.290922 0.431569 Os\n0.642940 0.709078 0.068431 Os\n0.857060 0.790922 0.068431 Os\n0.642940 0.790922 0.568431 Os\n0.857060 0.709078 0.568431 Os\n0.357060 0.290922 0.931569 Os\n0.142940 0.209078 0.931569 Os\n0.268747 0.378176 0.536562 Os\n0.231253 0.121824 0.536562 Os\n0.731253 0.878176 0.963438 Os\n0.768747 0.621824 0.963438 Os\n0.731253 0.621824 0.463438 Os\n0.768747 0.878176 0.463438 Os\n0.268747 0.121824 0.036562 Os\n0.231253 0.378176 0.036562 Os\n0.411185 0.332494 0.379489 C\n0.088815 0.167506 0.379489 C\n0.588815 0.832494 0.120511 C\n0.911185 0.667506 0.120511 C\n0.588815 0.667506 0.620511 C\n0.911185 0.832494 0.620511 C\n0.411185 0.167506 0.879489 C\n0.088815 0.332494 0.879489 C\n0.377850 0.118430 0.342828 C\n0.122150 0.381570 0.342828 C\n0.622150 0.618430 0.157172 C\n0.877850 0.881570 0.157172 C\n0.622150 0.881570 0.657172 C\n0.877850 0.618430 0.657172 C\n0.377850 0.381570 0.842828 C\n0.122150 0.118430 0.842828 C\n0.488020 0.159212 0.477940 C\n0.011980 0.340788 0.477940 C\n0.511980 0.659212 0.022060 C\n0.988020 0.840788 0.022060 C\n0.511980 0.840788 0.522060 C\n0.988020 0.659212 0.522060 C\n0.488020 0.340788 0.977940 C\n0.011980 0.159212 0.977940 C\n0.339813 0.506826 0.516627 C\n0.160187 0.993174 0.516627 C\n0.660187 0.006826 0.983373 C\n0.839813 0.493174 0.983373 C\n0.660187 0.493174 0.483373 C\n0.839813 0.006826 0.483373 C\n0.339813 0.993174 0.016627 C\n0.160187 0.506826 0.016627 C\n0.185024 0.444168 0.618148 C\n0.314976 0.055832 0.618148 C\n0.814976 0.944168 0.881852 C\n0.685024 0.555832 0.881852 C\n0.814976 0.555832 0.381852 C\n0.685024 0.944168 0.381852 C\n0.185024 0.055832 0.118148 C\n0.314976 0.444168 0.118148 C\n0.381699 0.324915 0.603611 C\n0.118301 0.175085 0.603611 C\n0.618301 0.824915 0.896389 C\n0.881699 0.675085 0.896389 C\n0.618301 0.675085 0.396389 C\n0.881699 0.824915 0.396389 C\n0.381699 0.175085 0.103611 C\n0.118301 0.324915 0.103611 C\n0.736910 0.145998 0.701042 C\n0.763090 0.354002 0.701042 C\n0.263090 0.645998 0.798958 C\n0.236910 0.854002 0.798958 C\n0.263090 0.854002 0.298958 C\n0.236910 0.645998 0.298958 C\n0.736910 0.354002 0.201042 C\n0.763090 0.145998 0.201042 C\n0.717130 0.204988 0.774604 C\n0.782870 0.295012 0.774604 C\n0.282870 0.704988 0.725396 C\n0.217130 0.795012 0.725396 C\n0.282870 0.795012 0.225396 C\n0.217130 0.704988 0.225396 C\n0.717130 0.295012 0.274604 C\n0.782870 0.204988 0.274604 C\n0.750000 0.250000 0.681433 N\n0.250000 0.750000 0.818567 N\n0.250000 0.750000 0.318567 N\n0.750000 0.250000 0.181433 N\n0.450450 0.407333 0.352240 O\n0.049550 0.092667 0.352240 O\n0.549550 0.907333 0.147760 O\n0.950450 0.592667 0.147760 O\n0.549550 0.592667 0.647760 O\n0.950450 0.907333 0.647760 O\n0.450450 0.092667 0.852240 O\n0.049550 0.407333 0.852240 O\n0.392054 0.062708 0.288855 O\n0.107946 0.437292 0.288855 O\n0.607946 0.562708 0.211145 O\n0.892054 0.937292 0.211145 O\n0.607946 0.937292 0.711145 O\n0.892054 0.562708 0.711145 O\n0.392054 0.437292 0.788855 O\n0.107946 0.062708 0.788855 O\n0.570490 0.128926 0.504546 O\n0.929510 0.371074 0.504546 O\n0.429510 0.628926 0.995454 O\n0.070490 0.871074 0.995454 O\n0.429510 0.871074 0.495454 O\n0.070490 0.628926 0.495454 O\n0.570490 0.371074 0.004546 O\n0.929510 0.128926 0.004546 O\n0.381896 0.586034 0.501597 O\n0.118104 0.913966 0.501597 O\n0.618104 0.086034 0.998403 O\n0.881896 0.413966 0.998403 O\n0.618104 0.413966 0.498403 O\n0.881896 0.086034 0.498403 O\n0.381896 0.913966 0.001597 O\n0.118104 0.586034 0.001597 O\n0.138825 0.483738 0.670895 O\n0.361175 0.016262 0.670895 O\n0.861175 0.983738 0.829105 O\n0.638825 0.516262 0.829105 O\n0.861175 0.516262 0.329105 O\n0.638825 0.983738 0.329105 O\n0.138825 0.016262 0.170895 O\n0.361175 0.483738 0.170895 O\n0.444703 0.291273 0.648853 O\n0.055297 0.208727 0.648853 O\n0.555297 0.791273 0.851147 O\n0.944703 0.708727 0.851147 O\n0.555297 0.708727 0.351147 O\n0.944703 0.791273 0.351147 O\n0.444703 0.208727 0.148853 O\n0.055297 0.291273 0.148853 O\n",
"nsites": 132,
"nelements": 4,
"elements": [
"Os",
"C",
"N",
"O"
],
"chemical_system": "C-N-O-Os",
"density": 2.948685006197491,
"density_atomic": 0.05055636056969988,
"volume": 2610.9474359416613,
"volume_molar": 11.911737103183158,
"formula_full": "Os16 C64 N4 O48",
"formula_reduced": "Os4C16NO12",
"formula_anonymous": "AB4C12D16",
"energy": -1077.86019594,
"energy_per_atom": -8.165607545,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1043.44019594,
"band_gap": 0.9339,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 3.9881153,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:09.792000Z",
"spacegroup": 56
},
{
"id": "mp-1182442",
"created_at": "2022-09-04T14:47:23.884058Z",
"structure_string": "B4 O8 F12\n1.0\n8.006210 0.000000 0.000000\n0.000000 6.286559 0.000000\n0.000000 1.414231 8.301283\nB O F\n4 8 12\ndirect\n0.330930 0.296998 0.926751 B\n0.830930 0.703002 0.573249 B\n0.669070 0.703002 0.073249 B\n0.169070 0.296998 0.426751 B\n0.215071 0.890311 0.965630 O\n0.715071 0.109689 0.534370 O\n0.784929 0.109689 0.034370 O\n0.284929 0.890311 0.465630 O\n0.198236 0.805543 0.107871 O\n0.698236 0.194457 0.392129 O\n0.801764 0.194457 0.892129 O\n0.301764 0.805543 0.607871 O\n0.418582 0.255332 0.801624 F\n0.918582 0.744668 0.698376 F\n0.581418 0.744668 0.198376 F\n0.081418 0.255332 0.301624 F\n0.398277 0.260384 0.073700 F\n0.898277 0.739616 0.426300 F\n0.601723 0.739616 0.926300 F\n0.101723 0.260384 0.573700 F\n0.179278 0.381935 0.905844 F\n0.679278 0.618065 0.594156 F\n0.820722 0.618065 0.094156 F\n0.320722 0.381935 0.405844 F\n",
"nsites": 24,
"nelements": 3,
"elements": [
"B",
"O",
"F"
],
"chemical_system": "B-F-O",
"density": 1.5866321009417295,
"density_atomic": 0.05744153657898712,
"volume": 417.81612103983167,
"volume_molar": 10.483947886246101,
"formula_full": "B4 O8 F12",
"formula_reduced": "BO2F3",
"formula_anonymous": "AB2C3",
"energy": -140.0045077,
"energy_per_atom": -5.833521154166667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -133.1725077,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.005678,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:07.645000Z",
"spacegroup": 14
},
{
"id": "mp-1189689",
"created_at": "2022-09-04T14:47:23.888884Z",
"structure_string": "Sc4 Si6 Ir7\n1.0\n-4.036266 4.036266 4.036266\n4.036266 -4.036266 4.036266\n4.036266 4.036266 -4.036266\nSc Si Ir\n4 6 7\ndirect\n0.000000 0.000000 0.500000 Sc\n0.000000 0.500000 0.000000 Sc\n0.500000 0.000000 0.000000 Sc\n0.500000 0.500000 0.500000 Sc\n0.682650 0.682650 0.000000 Si\n0.317350 0.000000 0.317350 Si\n0.000000 0.317350 0.317350 Si\n0.317350 0.317350 0.000000 Si\n0.682650 0.000000 0.682650 Si\n0.000000 0.682650 0.682650 Si\n0.750000 0.250000 0.500000 Ir\n0.750000 0.500000 0.250000 Ir\n0.500000 0.250000 0.750000 Ir\n0.250000 0.500000 0.750000 Ir\n0.250000 0.750000 0.500000 Ir\n0.500000 0.750000 0.250000 Ir\n0.000000 0.000000 0.000000 Ir\n",
"nsites": 17,
"nelements": 3,
"elements": [
"Sc",
"Si",
"Ir"
],
"chemical_system": "Ir-Sc-Si",
"density": 10.693654881667616,
"density_atomic": 0.06463229706660409,
"volume": 263.0263934837619,
"volume_molar": 9.317540971496243,
"formula_full": "Sc4 Si6 Ir7",
"formula_reduced": "Sc4Si6Ir7",
"formula_anonymous": "A4B6C7",
"energy": -137.73507324,
"energy_per_atom": -8.102063131764705,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -137.73507324,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.1492554,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:00.463000Z",
"spacegroup": 229
},
{
"id": "mp-754493",
"created_at": "2022-09-04T14:47:23.897160Z",
"structure_string": "Fe6 O4 F8\n1.0\n3.402515 4.630205 0.000000\n-3.402515 4.630205 0.000000\n0.000000 2.926536 6.939272\nFe O F\n6 4 8\ndirect\n0.699422 0.675005 0.844377 Fe\n0.303940 0.355911 0.688368 Fe\n0.644089 0.696060 0.311632 Fe\n0.324995 0.300578 0.155623 Fe\n0.012365 0.987635 0.500000 Fe\n0.010620 0.989380 0.000000 Fe\n0.234219 0.229671 0.961629 O\n0.770329 0.765781 0.038371 O\n0.370961 0.976979 0.327996 O\n0.023021 0.629039 0.672004 O\n0.622628 0.032003 0.670396 F\n0.967997 0.377372 0.329604 F\n0.886052 0.887916 0.307086 F\n0.563331 0.563011 0.627523 F\n0.436989 0.436669 0.372477 F\n0.112084 0.113948 0.692914 F\n0.688247 0.311753 0.000000 F\n0.328710 0.671290 0.000000 F\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Fe",
"O",
"F"
],
"chemical_system": "F-Fe-O",
"density": 4.18504115026951,
"density_atomic": 0.08232435379592255,
"volume": 218.64732816027913,
"volume_molar": 7.315138816550627,
"formula_full": "Fe6 O4 F8",
"formula_reduced": "Fe3(OF2)2",
"formula_anonymous": "A2B3C4",
"energy": -125.10765729,
"energy_per_atom": -6.950425405000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -105.12765729,
"band_gap": 0.8904999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 27.999959,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:08.582000Z",
"spacegroup": 5
},
{
"id": "mp-1217524",
"created_at": "2022-09-04T14:47:23.899763Z",
"structure_string": "Th4 Mo30 S40\n1.0\n9.300570 0.000000 0.000000\n-0.166745 11.206134 0.000000\n-4.314175 -3.840581 13.257438\nTh Mo S\n4 30 40\ndirect\n0.899517 0.600483 0.801807 Th\n0.300157 0.199497 0.599584 Th\n0.699843 0.800503 0.400416 Th\n0.100483 0.399517 0.198193 Th\n0.550531 0.386616 0.081912 Mo\n0.950628 0.988518 0.881690 Mo\n0.348547 0.588008 0.682096 Mo\n0.749255 0.187698 0.481335 Mo\n0.149289 0.788535 0.281739 Mo\n0.645343 0.433564 0.934771 Mo\n0.046762 0.033592 0.737474 Mo\n0.445330 0.634562 0.536243 Mo\n0.844686 0.235002 0.335386 Mo\n0.248512 0.834625 0.136038 Mo\n0.654388 0.618861 0.099267 Mo\n0.058132 0.217466 0.899571 Mo\n0.457935 0.819712 0.701161 Mo\n0.855813 0.419332 0.499212 Mo\n0.256246 0.020390 0.299728 Mo\n0.449469 0.613384 0.918088 Mo\n0.850711 0.211465 0.718261 Mo\n0.250745 0.812302 0.518665 Mo\n0.651453 0.411992 0.317904 Mo\n0.049372 0.011482 0.118310 Mo\n0.354657 0.566436 0.065229 Mo\n0.751488 0.165375 0.863962 Mo\n0.155314 0.764998 0.664614 Mo\n0.554670 0.365438 0.463757 Mo\n0.953238 0.966408 0.262526 Mo\n0.345612 0.381139 0.900733 Mo\n0.743754 0.979610 0.700272 Mo\n0.144187 0.580668 0.500788 Mo\n0.542065 0.180288 0.298839 Mo\n0.941868 0.782534 0.100429 Mo\n0.721010 0.023552 0.325012 S\n0.121546 0.623351 0.126941 S\n0.528198 0.229098 0.927695 S\n0.922331 0.823139 0.726515 S\n0.322422 0.422752 0.526106 S\n0.925176 0.448267 0.346749 S\n0.324591 0.047118 0.152703 S\n0.723198 0.650680 0.947427 S\n0.124662 0.248312 0.747344 S\n0.524063 0.847776 0.545888 S\n0.750557 0.378998 0.625768 S\n0.150341 0.978822 0.426097 S\n0.550723 0.580407 0.226786 S\n0.946999 0.178588 0.025185 S\n0.352193 0.773438 0.822421 S\n0.677578 0.577248 0.473894 S\n0.077669 0.176861 0.273485 S\n0.471802 0.770902 0.072305 S\n0.878454 0.376649 0.873059 S\n0.278990 0.976448 0.674988 S\n0.475937 0.152224 0.454112 S\n0.875338 0.751688 0.252656 S\n0.276802 0.349320 0.052573 S\n0.675409 0.952882 0.847297 S\n0.074824 0.551733 0.653251 S\n0.647807 0.226562 0.177579 S\n0.053001 0.821412 0.974815 S\n0.449277 0.419593 0.773214 S\n0.849659 0.021178 0.573903 S\n0.249443 0.621002 0.374232 S\n0.009325 0.247934 0.503152 S\n0.410157 0.848758 0.303678 S\n0.809708 0.447495 0.102294 S\n0.213070 0.048527 0.904297 S\n0.609503 0.647954 0.703557 S\n0.390497 0.352046 0.296443 S\n0.786930 0.951473 0.095703 S\n0.190292 0.552505 0.897706 S\n0.589843 0.151242 0.696322 S\n0.990675 0.752066 0.496848 S\n",
"nsites": 74,
"nelements": 3,
"elements": [
"Th",
"Mo",
"S"
],
"chemical_system": "Mo-S-Th",
"density": 6.115788959580937,
"density_atomic": 0.053555827966418036,
"volume": 1381.7357103768688,
"volume_molar": 11.244603974335266,
"formula_full": "Th4 Mo30 S40",
"formula_reduced": "Th2(Mo3S4)5",
"formula_anonymous": "A2B15C20",
"energy": -605.25964723,
"energy_per_atom": -8.179184422027028,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -585.13964723,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0034479,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:57.425000Z",
"spacegroup": 2
},
{
"id": "mp-505661",
"created_at": "2022-09-04T14:47:23.910875Z",
"structure_string": "Cs4 Rb2 Fe2 C12 N12\n1.0\n8.356680 0.000000 0.000000\n0.000000 7.857654 0.000000\n0.000000 7.767143 11.389136\nCs Rb Fe C N\n4 2 2 12 12\ndirect\n0.929823 0.727020 0.751818 Cs\n0.429823 0.272980 0.748182 Cs\n0.070177 0.272980 0.248182 Cs\n0.570177 0.727020 0.251818 Cs\n0.000000 0.500000 0.500000 Rb\n0.500000 0.500000 0.000000 Rb\n0.000000 0.000000 0.000000 Fe\n0.500000 0.000000 0.500000 Fe\n0.027722 0.080771 0.841860 C\n0.527722 0.919229 0.658140 C\n0.972278 0.919229 0.158140 C\n0.472278 0.080771 0.341860 C\n0.119006 0.235398 0.966135 C\n0.619006 0.764602 0.533865 C\n0.880994 0.764602 0.033865 C\n0.380994 0.235398 0.466135 C\n0.193065 0.841435 0.044308 C\n0.693065 0.158565 0.455692 C\n0.806935 0.158565 0.955692 C\n0.306935 0.841435 0.544308 C\n0.047830 0.128764 0.744890 N\n0.547830 0.871236 0.755110 N\n0.952170 0.871236 0.255110 N\n0.452170 0.128764 0.244890 N\n0.190529 0.382779 0.943526 N\n0.690529 0.617221 0.556474 N\n0.809471 0.617221 0.056474 N\n0.309471 0.382779 0.443526 N\n0.310952 0.742047 0.072299 N\n0.810952 0.257953 0.427701 N\n0.689048 0.257953 0.927701 N\n0.189048 0.742047 0.572299 N\n",
"nsites": 32,
"nelements": 5,
"elements": [
"Cs",
"Rb",
"Fe",
"C",
"N"
],
"chemical_system": "C-Cs-Fe-N-Rb",
"density": 2.5011858182884685,
"density_atomic": 0.042789038311775274,
"volume": 747.8550877174961,
"volume_molar": 14.074026894740339,
"formula_full": "Cs4 Rb2 Fe2 C12 N12",
"formula_reduced": "Cs2RbFe(CN)6",
"formula_anonymous": "ABC2D6E6",
"energy": -241.78827754,
"energy_per_atom": -7.555883673125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -237.45627754,
"band_gap": 0.0,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 2.0000832,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:04.497000Z",
"spacegroup": 14
},
{
"id": "mp-1033591",
"created_at": "2022-09-04T14:47:23.924069Z",
"structure_string": "Na1 Hf1 Mg6 O7\n1.0\n8.925247 0.000000 -0.000000\n0.000000 4.394925 0.000000\n0.000000 0.000000 4.394925\nNa Hf Mg O\n1 1 6 7\ndirect\n0.996995 0.000000 0.000000 Na\n0.499881 0.000000 -0.000000 Hf\n0.989168 0.500000 0.500000 Mg\n0.511154 0.500000 0.500000 Mg\n0.223961 0.000000 0.500000 Mg\n0.765229 0.000000 0.500000 Mg\n0.223961 0.500000 -0.000000 Mg\n0.765229 0.500000 0.000000 Mg\n0.267079 0.000000 -0.000000 O\n0.733698 0.000000 0.000000 O\n0.751118 0.500000 0.500000 O\n0.994427 0.000000 0.500000 O\n0.516836 0.000000 0.500000 O\n0.994427 0.500000 0.000000 O\n0.516836 0.500000 0.000000 O\n",
"nsites": 15,
"nelements": 4,
"elements": [
"Na",
"Hf",
"Mg",
"O"
],
"chemical_system": "Hf-Mg-Na-O",
"density": 4.424127441992574,
"density_atomic": 0.08700978168029792,
"volume": 172.39441026429478,
"volume_molar": 6.921222698991813,
"formula_full": "Na1 Hf1 Mg6 O7",
"formula_reduced": "NaHfMg6O7",
"formula_anonymous": "ABC6D7",
"energy": -94.15218754,
"energy_per_atom": -6.276812502666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -89.34318754,
"band_gap": 2.4915000000000003,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.1927087,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:57.805000Z",
"spacegroup": 99
}
]
}