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=-updated_at&page=10204",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-updated_at&page=10202",
"results": [
{
"id": "mp-27264",
"created_at": "2022-09-04T14:40:15.420688Z",
"structure_string": "Na4 Ti4 F16\n1.0\n5.074850 0.000000 0.000000\n0.000000 5.834588 0.000000\n0.000000 0.000000 11.171613\nNa Ti F\n4 4 16\ndirect\n0.500000 0.000000 0.500000 Na\n0.000000 0.500000 0.500000 Na\n0.500000 0.000000 0.000000 Na\n0.000000 0.500000 0.000000 Na\n0.500000 0.343392 0.250000 Ti\n0.000000 0.156608 0.750000 Ti\n0.500000 0.656608 0.750000 Ti\n0.000000 0.843392 0.250000 Ti\n0.331171 0.320189 0.097392 F\n0.831171 0.179811 0.902608 F\n0.668829 0.320189 0.402608 F\n0.168829 0.179811 0.597392 F\n0.668829 0.679811 0.902608 F\n0.168829 0.820189 0.097392 F\n0.331171 0.679811 0.597392 F\n0.831171 0.820189 0.402608 F\n0.745223 0.085696 0.190823 F\n0.245223 0.414304 0.809177 F\n0.254777 0.085696 0.309177 F\n0.754777 0.414304 0.690823 F\n0.254777 0.914304 0.809177 F\n0.754777 0.585696 0.190823 F\n0.745223 0.914304 0.690823 F\n0.245223 0.585696 0.309177 F\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Na",
"Ti",
"F"
],
"chemical_system": "F-Na-Ti",
"density": 2.948729144826855,
"density_atomic": 0.072554099190799,
"volume": 330.7876504246307,
"volume_molar": 8.300207468861666,
"formula_full": "Na4 Ti4 F16",
"formula_reduced": "NaTiF4",
"formula_anonymous": "ABC4",
"energy": -150.34288972,
"energy_per_atom": -6.264287071666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -142.95088972,
"band_gap": 0.2010999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.99929,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:57.150000Z",
"spacegroup": 60
},
{
"id": "mp-1218109",
"created_at": "2022-09-04T14:40:29.524040Z",
"structure_string": "Sr1 Pr1 Fe1 Co1 O6\n1.0\n5.417853 0.000000 0.000000\n-0.001294 5.421574 0.000000\n-2.694606 -2.709857 3.927262\nSr Pr Fe Co O\n1 1 1 1 6\ndirect\n0.750047 0.749968 0.499909 Sr\n0.249779 0.252768 0.499927 Pr\n0.500270 0.000389 0.000049 Fe\n0.000571 0.500279 0.000212 Co\n0.277379 0.701977 0.991432 O\n0.209018 0.221153 0.006549 O\n0.705671 0.283920 0.977955 O\n0.806977 0.794524 0.024110 O\n0.247213 0.734528 0.493708 O\n0.753077 0.260494 0.506150 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Sr",
"Pr",
"Fe",
"Co",
"O"
],
"chemical_system": "Co-Fe-O-Pr-Sr",
"density": 6.3236822201410146,
"density_atomic": 0.08668770737640745,
"volume": 115.35660940459427,
"volume_molar": 6.946937394308065,
"formula_full": "Sr1 Pr1 Fe1 Co1 O6",
"formula_reduced": "SrPrFeCoO6",
"formula_anonymous": "ABCDE6",
"energy": -75.63894379,
"energy_per_atom": -7.563894379,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -67.62294379,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.9992776,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:57.150000Z",
"spacegroup": 1
},
{
"id": "mp-558004",
"created_at": "2022-09-04T14:40:34.150131Z",
"structure_string": "Ba4 Ca4 V4 P8 O36\n1.0\n7.160203 0.000000 0.000000\n0.000000 7.410485 0.000000\n0.000000 2.950822 14.347499\nBa Ca V P O\n4 4 4 8 36\ndirect\n0.234110 0.621459 0.427421 Ba\n0.765890 0.378541 0.572579 Ba\n0.734110 0.378541 0.072579 Ba\n0.265890 0.621459 0.927421 Ba\n0.019105 0.811583 0.661863 Ca\n0.519105 0.188417 0.838137 Ca\n0.480895 0.811583 0.161863 Ca\n0.980895 0.188417 0.338137 Ca\n0.515295 0.844020 0.665911 V\n0.484705 0.155980 0.334089 V\n0.984705 0.844020 0.165911 V\n0.015295 0.155980 0.834089 V\n0.725959 0.879322 0.501820 P\n0.225959 0.120678 0.998180 P\n0.223446 0.462278 0.198482 P\n0.774041 0.879322 0.001820 P\n0.723446 0.537722 0.301518 P\n0.276554 0.462278 0.698482 P\n0.776554 0.537722 0.801518 P\n0.274041 0.120678 0.498180 P\n0.680817 0.338894 0.281060 O\n0.916577 0.783404 0.505362 O\n0.319183 0.661106 0.718940 O\n0.722981 0.988263 0.585233 O\n0.796936 0.020978 0.908278 O\n0.215250 0.347685 0.796674 O\n0.819183 0.338894 0.781060 O\n0.061247 0.258164 0.973624 O\n0.380821 0.496702 0.125957 O\n0.119179 0.496702 0.625957 O\n0.583423 0.783404 0.005362 O\n0.715250 0.652315 0.703326 O\n0.180817 0.661106 0.218940 O\n0.203064 0.979022 0.091722 O\n0.284750 0.347685 0.296674 O\n0.971513 0.956303 0.253086 O\n0.619179 0.503298 0.874043 O\n0.880821 0.503298 0.374043 O\n0.083423 0.216596 0.494638 O\n0.528487 0.956303 0.753086 O\n0.938753 0.741836 0.026376 O\n0.951676 0.633290 0.826604 O\n0.703064 0.020978 0.408278 O\n0.296936 0.979022 0.591722 O\n0.222981 0.011737 0.914767 O\n0.784750 0.652315 0.203326 O\n0.028487 0.043697 0.746914 O\n0.471513 0.043697 0.246914 O\n0.416577 0.216596 0.994638 O\n0.277019 0.011737 0.414767 O\n0.048324 0.366710 0.173396 O\n0.777019 0.988263 0.085233 O\n0.438753 0.258164 0.473624 O\n0.451676 0.366710 0.673396 O\n0.561247 0.741836 0.526376 O\n0.548324 0.633290 0.326604 O\n",
"nsites": 56,
"nelements": 5,
"elements": [
"Ba",
"Ca",
"V",
"P",
"O"
],
"chemical_system": "Ba-Ca-O-P-V",
"density": 3.789128827766198,
"density_atomic": 0.07355968419991236,
"volume": 761.2865744204312,
"volume_molar": 8.186740910460808,
"formula_full": "Ba4 Ca4 V4 P8 O36",
"formula_reduced": "BaCaVP2O9",
"formula_anonymous": "ABCD2E9",
"energy": -445.09772132,
"energy_per_atom": -7.948173595,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -413.56572132,
"band_gap": 2.3219000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0000013,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:57.139000Z",
"spacegroup": 14
},
{
"id": "mp-756703",
"created_at": "2022-09-04T14:40:31.401004Z",
"structure_string": "Cd4 Se4 O16\n1.0\n7.181391 0.000000 0.000000\n0.000000 6.717961 0.000000\n0.000000 5.020664 6.645867\nCd Se O\n4 4 16\ndirect\n0.855556 0.809625 0.779710 Cd\n0.355556 0.190375 0.720290 Cd\n0.644444 0.809625 0.279710 Cd\n0.144444 0.190375 0.220290 Cd\n0.835982 0.309907 0.803767 Se\n0.335982 0.690093 0.696233 Se\n0.664018 0.309907 0.303767 Se\n0.164018 0.690093 0.196233 Se\n0.898399 0.347618 0.978170 O\n0.650137 0.118486 0.896349 O\n0.291495 0.392228 0.891006 O\n0.495551 0.831850 0.744667 O\n0.791495 0.607772 0.608994 O\n0.995551 0.168150 0.755333 O\n0.150137 0.881514 0.603651 O\n0.398399 0.652382 0.521830 O\n0.601601 0.347618 0.478170 O\n0.849863 0.118486 0.396349 O\n0.004449 0.831850 0.244667 O\n0.208505 0.392228 0.391006 O\n0.504449 0.168150 0.255333 O\n0.708505 0.607772 0.108994 O\n0.349863 0.881514 0.103651 O\n0.101601 0.652382 0.021830 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Cd",
"Se",
"O"
],
"chemical_system": "Cd-O-Se",
"density": 5.2902827845129226,
"density_atomic": 0.07485374693572656,
"volume": 320.62523230276884,
"volume_molar": 8.045209500562388,
"formula_full": "Cd4 Se4 O16",
"formula_reduced": "CdSeO4",
"formula_anonymous": "ABC4",
"energy": -126.97297358,
"energy_per_atom": -5.290540565833333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -115.98097357999998,
"band_gap": 1.5661999999999998,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0001359,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:57.135000Z",
"spacegroup": 14
},
{
"id": "mp-759187",
"created_at": "2022-09-04T14:40:55.605155Z",
"structure_string": "Li6 Ti4 P6 O24\n1.0\n4.466340 7.195077 0.000000\n-4.466340 7.195077 0.000000\n0.000000 4.721566 7.299737\nLi Ti P O\n6 4 6 24\ndirect\n0.868870 0.741936 0.660875 Li\n0.741936 0.868870 0.160875 Li\n0.500000 0.000000 0.500000 Li\n0.258064 0.131130 0.839125 Li\n0.000000 0.500000 0.000000 Li\n0.131130 0.258064 0.339125 Li\n0.854751 0.359840 0.854085 Ti\n0.359840 0.854751 0.354085 Ti\n0.640160 0.145249 0.645915 Ti\n0.145249 0.640160 0.145915 Ti\n0.552512 0.749101 0.961010 P\n0.949005 0.050995 0.250000 P\n0.749101 0.552512 0.461010 P\n0.250899 0.447488 0.538990 P\n0.050995 0.949005 0.750000 P\n0.447488 0.250899 0.038990 P\n0.979828 0.886387 0.194910 O\n0.886387 0.979828 0.694910 O\n0.547435 0.910940 0.774145 O\n0.747911 0.605033 0.919339 O\n0.536256 0.813016 0.108406 O\n0.389605 0.676985 0.021393 O\n0.941307 0.235189 0.085174 O\n0.910940 0.547435 0.274145 O\n0.605033 0.747911 0.419339 O\n0.813016 0.536256 0.608406 O\n0.764811 0.058693 0.414826 O\n0.676985 0.389605 0.521393 O\n0.323015 0.610395 0.478607 O\n0.235189 0.941307 0.585174 O\n0.186984 0.463744 0.391594 O\n0.394967 0.252089 0.580661 O\n0.089060 0.452565 0.725855 O\n0.058693 0.764811 0.914826 O\n0.610395 0.323015 0.978607 O\n0.463744 0.186984 0.891594 O\n0.252089 0.394967 0.080661 O\n0.452565 0.089060 0.225855 O\n0.113613 0.020172 0.305090 O\n0.020172 0.113613 0.805090 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Li",
"Ti",
"P",
"O"
],
"chemical_system": "Li-O-P-Ti",
"density": 2.8419009045701915,
"density_atomic": 0.08525808147093994,
"volume": 469.1637356821585,
"volume_molar": 7.063425139413483,
"formula_full": "Li6 Ti4 P6 O24",
"formula_reduced": "Li3Ti2(PO4)3",
"formula_anonymous": "A2B3C3D12",
"energy": -307.918201,
"energy_per_atom": -7.697955025000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -291.430201,
"band_gap": 0.0554999999999994,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0011954,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:57.135000Z",
"spacegroup": 15
},
{
"id": "mp-22767",
"created_at": "2022-09-04T14:40:29.923190Z",
"structure_string": "Th2 Ga8 Co2\n1.0\n2.097232 -7.846958 0.000000\n2.097232 7.846958 0.000000\n0.000000 0.000000 6.598738\nTh Ga Co\n2 8 2\ndirect\n0.384016 0.615984 0.750000 Th\n0.615984 0.384016 0.250000 Th\n0.000000 0.000000 0.000000 Ga\n0.000000 0.000000 0.500000 Ga\n0.810115 0.189885 0.055046 Ga\n0.189885 0.810115 0.944954 Ga\n0.189885 0.810115 0.555046 Ga\n0.810115 0.189885 0.444954 Ga\n0.423034 0.576966 0.250000 Ga\n0.576966 0.423034 0.750000 Ga\n0.726042 0.273958 0.750000 Co\n0.273958 0.726042 0.250000 Co\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Th",
"Ga",
"Co"
],
"chemical_system": "Co-Ga-Th",
"density": 8.713869726468682,
"density_atomic": 0.05525130769335013,
"volume": 217.18942955343448,
"volume_molar": 10.899544302957388,
"formula_full": "Th2 Ga8 Co2",
"formula_reduced": "ThGa4Co",
"formula_anonymous": "ABC4",
"energy": -59.22159077,
"energy_per_atom": -4.935132564166667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -59.22159077,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0325886,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:57.130000Z",
"spacegroup": 63
},
{
"id": "mp-1013545",
"created_at": "2022-09-04T14:40:52.163271Z",
"structure_string": "Ca3 Bi1 As1\n1.0\n5.530000 0.000000 0.000000\n0.000000 5.530000 0.000000\n0.000000 0.000000 5.530000\nCa Bi As\n3 1 1\ndirect\n0.000000 0.500000 0.500000 Ca\n0.500000 0.000000 0.500000 Ca\n0.500000 0.500000 0.000000 Ca\n0.000000 0.000000 0.000000 Bi\n0.500000 0.500000 0.500000 As\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Ca",
"Bi",
"As"
],
"chemical_system": "As-Bi-Ca",
"density": 3.968270259837087,
"density_atomic": 0.029566138733890534,
"volume": 169.11237700000004,
"volume_molar": 20.368370771043736,
"formula_full": "Ca3 Bi1 As1",
"formula_reduced": "Ca3BiAs",
"formula_anonymous": "ABC3",
"energy": -19.0742708,
"energy_per_atom": -3.8148541600000003,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -19.0742708,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0030855,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:57.128000Z",
"spacegroup": 221
},
{
"id": "mp-1211869",
"created_at": "2022-09-04T14:40:11.119850Z",
"structure_string": "La12 Sc8 Ga12 O48\n1.0\n-6.490444 6.490444 6.490444\n6.490444 -6.490444 6.490444\n6.490444 6.490444 -6.490444\nLa Sc Ga O\n12 8 12 48\ndirect\n0.250000 0.375000 0.125000 La\n0.750000 0.625000 0.875000 La\n0.750000 0.125000 0.375000 La\n0.125000 0.250000 0.375000 La\n0.375000 0.750000 0.125000 La\n0.250000 0.875000 0.625000 La\n0.875000 0.750000 0.625000 La\n0.625000 0.250000 0.875000 La\n0.375000 0.125000 0.250000 La\n0.625000 0.875000 0.750000 La\n0.125000 0.375000 0.750000 La\n0.875000 0.625000 0.250000 La\n0.000000 0.000000 0.000000 Sc\n0.500000 0.000000 0.500000 Sc\n0.000000 0.500000 0.500000 Sc\n0.500000 0.000000 0.000000 Sc\n0.500000 0.500000 0.000000 Sc\n0.500000 0.500000 0.500000 Sc\n0.000000 0.000000 0.500000 Sc\n0.000000 0.500000 0.000000 Sc\n0.250000 0.625000 0.375000 Ga\n0.750000 0.375000 0.625000 Ga\n0.750000 0.875000 0.125000 Ga\n0.375000 0.250000 0.625000 Ga\n0.625000 0.750000 0.375000 Ga\n0.250000 0.125000 0.875000 Ga\n0.125000 0.750000 0.875000 Ga\n0.875000 0.250000 0.125000 Ga\n0.625000 0.375000 0.250000 Ga\n0.375000 0.625000 0.750000 Ga\n0.875000 0.125000 0.750000 Ga\n0.125000 0.875000 0.250000 Ga\n0.477838 0.378009 0.294530 O\n0.522162 0.621991 0.705470 O\n0.583479 0.183308 0.205470 O\n0.916521 0.121991 0.599830 O\n0.294530 0.477838 0.378009 O\n0.316692 0.916521 0.294530 O\n0.416521 0.816692 0.794530 O\n0.083479 0.878009 0.400170 O\n0.705470 0.522162 0.621991 O\n0.683308 0.083479 0.705470 O\n0.022162 0.316692 0.900170 O\n0.205470 0.583479 0.183308 O\n0.121991 0.022162 0.205470 O\n0.977838 0.683308 0.099830 O\n0.794530 0.416521 0.816692 O\n0.878009 0.977838 0.794530 O\n0.599830 0.916521 0.121991 O\n0.183308 0.477838 0.599830 O\n0.400170 0.083479 0.878009 O\n0.816692 0.522162 0.400170 O\n0.900170 0.022162 0.316692 O\n0.378009 0.583479 0.900170 O\n0.099830 0.977838 0.683308 O\n0.621991 0.416521 0.099830 O\n0.378009 0.294530 0.477838 O\n0.583479 0.900170 0.378009 O\n0.621991 0.705470 0.522162 O\n0.416521 0.099830 0.621991 O\n0.121991 0.599830 0.916521 O\n0.022162 0.205470 0.121991 O\n0.878009 0.400170 0.083479 O\n0.977838 0.794530 0.878009 O\n0.316692 0.900170 0.022162 O\n0.916521 0.294530 0.316692 O\n0.683308 0.099830 0.977838 O\n0.083479 0.705470 0.683308 O\n0.183308 0.205470 0.583479 O\n0.477838 0.599830 0.183308 O\n0.816692 0.794530 0.416521 O\n0.522162 0.400170 0.816692 O\n0.294530 0.316692 0.916521 O\n0.705470 0.683308 0.083479 O\n0.205470 0.121991 0.022162 O\n0.794530 0.878009 0.977838 O\n0.900170 0.378009 0.583479 O\n0.099830 0.621991 0.416521 O\n0.599830 0.183308 0.477838 O\n0.400170 0.816692 0.522162 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"La",
"Sc",
"Ga",
"O"
],
"chemical_system": "Ga-La-O-Sc",
"density": 5.513295707479651,
"density_atomic": 0.07314872728250307,
"volume": 1093.6622272461018,
"volume_molar": 8.232734845463916,
"formula_full": "La12 Sc8 Ga12 O48",
"formula_reduced": "La3Sc2(GaO4)3",
"formula_anonymous": "A2B3C3D12",
"energy": -654.20786251,
"energy_per_atom": -8.177598281375001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -621.23186251,
"band_gap": 3.799,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0008075,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:57.127000Z",
"spacegroup": 230
},
{
"id": "mp-730473",
"created_at": "2022-09-04T14:40:24.825620Z",
"structure_string": "Cu4 P8 H16 O24\n1.0\n9.484558 0.000000 0.000000\n0.000000 8.273894 0.000000\n0.000000 3.437538 8.156709\nCu P H O\n4 8 16 24\ndirect\n0.102066 0.152925 0.318752 Cu\n0.602066 0.347075 0.681248 Cu\n0.897934 0.847075 0.681248 Cu\n0.397934 0.652925 0.318752 Cu\n0.151597 0.720637 0.505295 P\n0.651597 0.779363 0.494705 P\n0.848403 0.279363 0.494705 P\n0.348403 0.220637 0.505295 P\n0.017234 0.755210 0.049648 P\n0.517234 0.744790 0.950352 P\n0.982766 0.244790 0.950352 P\n0.482766 0.255210 0.049648 P\n0.081131 0.597166 0.458303 H\n0.581131 0.902834 0.541697 H\n0.918869 0.402834 0.541697 H\n0.418869 0.097166 0.458303 H\n0.149297 0.826232 0.988470 H\n0.649297 0.673768 0.011530 H\n0.850703 0.173768 0.011530 H\n0.350703 0.326232 0.988470 H\n0.520068 0.969588 0.223510 H\n0.020068 0.530412 0.776490 H\n0.479932 0.030412 0.776490 H\n0.979932 0.469588 0.223510 H\n0.510752 0.632857 0.757324 H\n0.010752 0.867143 0.242676 H\n0.489248 0.367143 0.242676 H\n0.989248 0.132857 0.757324 H\n0.106684 0.899702 0.369490 O\n0.606684 0.600298 0.630510 O\n0.893316 0.100298 0.630510 O\n0.393316 0.399702 0.369490 O\n0.310753 0.684279 0.500785 O\n0.810753 0.815721 0.499215 O\n0.689247 0.315721 0.499215 O\n0.189247 0.184279 0.500785 O\n0.097476 0.699059 0.676643 O\n0.597476 0.800941 0.323357 O\n0.902524 0.300941 0.323357 O\n0.402524 0.199059 0.676643 O\n0.413543 0.732129 0.085862 O\n0.913543 0.767871 0.914138 O\n0.586457 0.267871 0.914138 O\n0.086457 0.232129 0.085862 O\n0.450683 0.645472 0.849078 O\n0.950683 0.854528 0.150922 O\n0.549317 0.354528 0.150922 O\n0.049317 0.145472 0.849078 O\n0.055895 0.563767 0.166202 O\n0.555895 0.936233 0.833798 O\n0.944105 0.436233 0.833798 O\n0.444105 0.063767 0.166202 O\n",
"nsites": 52,
"nelements": 4,
"elements": [
"Cu",
"P",
"H",
"O"
],
"chemical_system": "Cu-H-O-P",
"density": 2.3402129411087746,
"density_atomic": 0.08123839332443605,
"volume": 640.0914379526348,
"volume_molar": 7.412924497349179,
"formula_full": "Cu4 P8 H16 O24",
"formula_reduced": "CuP2(H2O3)2",
"formula_anonymous": "AB2C4D6",
"energy": -312.92380434,
"energy_per_atom": -6.017765468076923,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -296.43580434,
"band_gap": 0.2624,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0011001,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:57.125000Z",
"spacegroup": 14
},
{
"id": "mp-30497",
"created_at": "2022-09-04T14:40:24.805303Z",
"structure_string": "Tb1 Cd2\n1.0\n2.496364 -4.323830 0.000000\n2.496364 4.323830 0.000000\n0.000000 0.000000 3.462496\nTb Cd\n1 2\ndirect\n0.000000 0.000000 0.000000 Tb\n0.333333 0.666667 0.500000 Cd\n0.666667 0.333333 0.500000 Cd\n",
"nsites": 3,
"nelements": 2,
"elements": [
"Tb",
"Cd"
],
"chemical_system": "Cd-Tb",
"density": 8.525084441711064,
"density_atomic": 0.04013520237985627,
"volume": 74.74734951145257,
"volume_molar": 15.004635339829486,
"formula_full": "Tb1 Cd2",
"formula_reduced": "TbCd2",
"formula_anonymous": "AB2",
"energy": -7.43222038,
"energy_per_atom": -2.4774067933333335,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -7.43222038,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0987316,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:57.124000Z",
"spacegroup": 191
},
{
"id": "mp-556660",
"created_at": "2022-09-04T14:40:55.426826Z",
"structure_string": "C8 O8\n1.0\n5.250675 -4.844481 0.000000\n5.250675 4.844481 0.000000\n0.780965 0.000000 7.101315\nC O\n8 8\ndirect\n0.458568 0.458568 0.458568 C\n0.249908 0.962422 0.458395 C\n0.962422 0.458395 0.249908 C\n0.458395 0.249908 0.962422 C\n0.958568 0.958568 0.958568 C\n0.749908 0.958395 0.462422 C\n0.462422 0.749908 0.958395 C\n0.958395 0.462422 0.749908 C\n0.557371 0.734293 0.080953 O\n0.080953 0.557371 0.734293 O\n0.580953 0.234293 0.057371 O\n0.544291 0.544291 0.544291 O\n0.734293 0.080953 0.557371 O\n0.057371 0.580953 0.234293 O\n0.234293 0.057371 0.580953 O\n0.044291 0.044291 0.044291 O\n",
"nsites": 16,
"nelements": 2,
"elements": [
"C",
"O"
],
"chemical_system": "C-O",
"density": 1.0299652587586323,
"density_atomic": 0.04428828007252948,
"volume": 361.2693916719574,
"volume_molar": 13.597594555800622,
"formula_full": "C8 O8",
"formula_reduced": "CO",
"formula_anonymous": "AB",
"energy": -123.81945031,
"energy_per_atom": -7.738715644375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -118.32345031,
"band_gap": 5.8483,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0022681,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:57.123000Z",
"spacegroup": 161
},
{
"id": "mp-1232108",
"created_at": "2022-09-04T14:40:13.021222Z",
"structure_string": "Ce16 Mg8 Se32\n1.0\n13.640067 0.000000 0.000000\n0.000000 8.209317 0.000000\n0.000000 0.000000 13.704098\nCe Mg Se\n16 8 32\ndirect\n0.107963 0.884865 0.685852 Ce\n0.892037 0.115135 0.185852 Ce\n0.392037 0.884865 0.185852 Ce\n0.607963 0.115135 0.685852 Ce\n0.125755 0.383830 0.326066 Ce\n0.874245 0.616170 0.826066 Ce\n0.374245 0.383830 0.826066 Ce\n0.625755 0.616170 0.326066 Ce\n0.133468 0.630257 0.992917 Ce\n0.866532 0.369743 0.492917 Ce\n0.366532 0.630257 0.492917 Ce\n0.633468 0.369743 0.992917 Ce\n0.134421 0.130374 0.993009 Ce\n0.865579 0.869626 0.493009 Ce\n0.365579 0.130374 0.493009 Ce\n0.634421 0.869626 0.993009 Ce\n0.110727 0.384579 0.692491 Mg\n0.889273 0.615421 0.192491 Mg\n0.389273 0.384579 0.192491 Mg\n0.610727 0.615421 0.692491 Mg\n0.125090 0.879835 0.320225 Mg\n0.874910 0.120165 0.820225 Mg\n0.374910 0.879835 0.820225 Mg\n0.625090 0.120165 0.320225 Mg\n0.010787 0.880675 0.879677 Se\n0.989213 0.119325 0.379677 Se\n0.489213 0.880675 0.379677 Se\n0.510787 0.119325 0.879677 Se\n0.028292 0.381459 0.129323 Se\n0.971708 0.618541 0.629323 Se\n0.471708 0.381459 0.629323 Se\n0.528292 0.618541 0.129323 Se\n0.023830 0.372960 0.868225 Se\n0.976170 0.627040 0.368225 Se\n0.476170 0.372960 0.368225 Se\n0.523830 0.627040 0.868225 Se\n0.045183 0.873733 0.139664 Se\n0.954817 0.126268 0.639664 Se\n0.454817 0.873733 0.639664 Se\n0.545183 0.126268 0.139664 Se\n0.208579 0.880855 0.497655 Se\n0.791421 0.119145 0.997655 Se\n0.291421 0.880855 0.997655 Se\n0.708579 0.119145 0.497655 Se\n0.209810 0.381730 0.522551 Se\n0.790190 0.618270 0.022551 Se\n0.290190 0.381730 0.022551 Se\n0.709810 0.618270 0.522551 Se\n0.232424 0.134221 0.773132 Se\n0.767576 0.865779 0.273132 Se\n0.267576 0.134221 0.273132 Se\n0.732424 0.865779 0.773132 Se\n0.233462 0.636598 0.776213 Se\n0.766538 0.363402 0.276213 Se\n0.266538 0.636598 0.276213 Se\n0.733462 0.363402 0.776213 Se\n",
"nsites": 56,
"nelements": 3,
"elements": [
"Ce",
"Mg",
"Se"
],
"chemical_system": "Ce-Mg-Se",
"density": 5.37057501866159,
"density_atomic": 0.03649337598748436,
"volume": 1534.525060635814,
"volume_molar": 16.502010562315014,
"formula_full": "Ce16 Mg8 Se32",
"formula_reduced": "Ce2MgSe4",
"formula_anonymous": "AB2C4",
"energy": -324.23370568,
"energy_per_atom": -5.789887601428572,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -309.12970568,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 15.5650255,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:57.123000Z",
"spacegroup": 29
}
]
}