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=12115",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_gap_direct&page=12113",
"results": [
{
"id": "mp-15081",
"created_at": "2022-09-04T14:44:12.483148Z",
"structure_string": "Sm8 Se12\n1.0\n4.129598 0.000000 0.000000\n0.000000 11.132574 0.000000\n0.000000 0.000000 11.403291\nSm Se\n8 12\ndirect\n0.250000 0.997792 0.693642 Sm\n0.750000 0.002208 0.306358 Sm\n0.750000 0.497792 0.806358 Sm\n0.250000 0.502208 0.193642 Sm\n0.250000 0.312921 0.511685 Sm\n0.750000 0.687079 0.488315 Sm\n0.750000 0.812921 0.988315 Sm\n0.250000 0.187079 0.011685 Sm\n0.750000 0.055682 0.880053 Se\n0.250000 0.944318 0.119947 Se\n0.250000 0.555682 0.619947 Se\n0.750000 0.444318 0.380053 Se\n0.250000 0.874672 0.455212 Se\n0.750000 0.125328 0.544788 Se\n0.750000 0.374672 0.044788 Se\n0.250000 0.625328 0.955212 Se\n0.250000 0.302125 0.772211 Se\n0.750000 0.697875 0.227789 Se\n0.750000 0.802125 0.727789 Se\n0.250000 0.197875 0.272211 Se\n",
"nsites": 20,
"nelements": 2,
"elements": [
"Sm",
"Se"
],
"chemical_system": "Se-Sm",
"density": 6.81137473530694,
"density_atomic": 0.0381501650291122,
"volume": 524.2441280329482,
"volume_molar": 15.78535965808938,
"formula_full": "Sm8 Se12",
"formula_reduced": "Sm2Se3",
"formula_anonymous": "A2B3",
"energy": -123.13350275000002,
"energy_per_atom": -6.156675137500001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -117.46950275,
"band_gap": 0.3736999999999999,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:33.054000Z",
"spacegroup": 62
},
{
"id": "mp-1112156",
"created_at": "2022-09-04T14:44:04.294943Z",
"structure_string": "Cs2 Y1 Tl1 I6\n1.0\n0.000000 6.421373 6.421373\n6.421373 0.000000 6.421373\n6.421373 6.421373 0.000000\nCs Y Tl I\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.000000 0.000000 0.000000 Y\n0.500000 0.500000 0.500000 Tl\n0.764086 0.235914 0.235914 I\n0.235914 0.235914 0.764086 I\n0.235914 0.764086 0.764086 I\n0.235914 0.764086 0.235914 I\n0.764086 0.235914 0.764086 I\n0.764086 0.764086 0.235914 I\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Cs",
"Y",
"Tl",
"I"
],
"chemical_system": "Cs-I-Tl-Y",
"density": 4.14078472705921,
"density_atomic": 0.01888366604768012,
"volume": 529.5581893235457,
"volume_molar": 31.890739567171213,
"formula_full": "Cs2 Y1 Tl1 I6",
"formula_reduced": "Cs2YTlI6",
"formula_anonymous": "ABC2D6",
"energy": -35.29391982,
"energy_per_atom": -3.529391982,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -33.01991982,
"band_gap": 3.0866,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.000926,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:29.856000Z",
"spacegroup": 225
},
{
"id": "mp-770648",
"created_at": "2022-09-04T14:44:09.624214Z",
"structure_string": "Li16 Zr2 O12\n1.0\n2.874830 -4.979351 0.000000\n2.874830 4.979351 0.000000\n0.000000 0.000000 10.905891\nLi Zr O\n16 2 12\ndirect\n0.000000 0.676023 0.768295 Li\n0.000000 0.590680 0.127268 Li\n0.000000 0.409320 0.627268 Li\n0.000000 0.323977 0.268295 Li\n0.333333 0.666667 0.406997 Li\n0.333333 0.666667 0.906997 Li\n0.323977 0.323977 0.768295 Li\n0.409320 0.409320 0.127268 Li\n0.590680 0.590680 0.627268 Li\n0.323977 0.000000 0.268295 Li\n0.676023 0.676023 0.268295 Li\n0.409320 0.000000 0.627268 Li\n0.666667 0.333333 0.906997 Li\n0.666667 0.333333 0.406997 Li\n0.590680 0.000000 0.127268 Li\n0.676023 0.000000 0.768295 Li\n0.000000 0.000000 0.994598 Zr\n0.000000 0.000000 0.494598 Zr\n0.000000 0.665940 0.948523 O\n0.000000 0.334060 0.448523 O\n0.333333 0.666667 0.212766 O\n0.000000 0.000000 0.179254 O\n0.000000 0.000000 0.679254 O\n0.333333 0.666667 0.712766 O\n0.334060 0.334060 0.948523 O\n0.334060 0.000000 0.448523 O\n0.665940 0.665940 0.448523 O\n0.666667 0.333333 0.712766 O\n0.666667 0.333333 0.212766 O\n0.665940 0.000000 0.948523 O\n",
"nsites": 30,
"nelements": 3,
"elements": [
"Li",
"Zr",
"O"
],
"chemical_system": "Li-O-Zr",
"density": 2.582018866405588,
"density_atomic": 0.09608269960076102,
"volume": 312.2310272781135,
"volume_molar": 6.267663986360664,
"formula_full": "Li16 Zr2 O12",
"formula_reduced": "Li8ZrO6",
"formula_anonymous": "AB6C8",
"energy": -179.2711341,
"energy_per_atom": -5.97570447,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -171.0271341,
"band_gap": 4.0226,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.000659,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:29.926000Z",
"spacegroup": 185
},
{
"id": "mp-556723",
"created_at": "2022-09-04T14:44:11.808692Z",
"structure_string": "Na12 Fe8 As12 O48\n1.0\n-6.213091 6.213091 6.213091\n6.213091 -6.213091 6.213091\n6.213091 6.213091 -6.213091\nNa Fe As O\n12 8 12 48\ndirect\n0.375000 0.750000 0.125000 Na\n0.250000 0.375000 0.125000 Na\n0.875000 0.625000 0.250000 Na\n0.125000 0.375000 0.750000 Na\n0.375000 0.125000 0.250000 Na\n0.750000 0.625000 0.875000 Na\n0.250000 0.875000 0.625000 Na\n0.750000 0.125000 0.375000 Na\n0.875000 0.750000 0.625000 Na\n0.625000 0.875000 0.750000 Na\n0.125000 0.250000 0.375000 Na\n0.625000 0.250000 0.875000 Na\n0.500000 0.500000 0.500000 Fe\n0.500000 0.000000 0.500000 Fe\n0.500000 0.000000 0.000000 Fe\n0.500000 0.500000 0.000000 Fe\n0.000000 0.000000 0.000000 Fe\n0.000000 0.000000 0.500000 Fe\n0.000000 0.500000 0.000000 Fe\n0.000000 0.500000 0.500000 Fe\n0.250000 0.125000 0.875000 As\n0.875000 0.125000 0.750000 As\n0.625000 0.750000 0.375000 As\n0.375000 0.625000 0.750000 As\n0.250000 0.625000 0.375000 As\n0.750000 0.375000 0.625000 As\n0.750000 0.875000 0.125000 As\n0.875000 0.250000 0.125000 As\n0.125000 0.750000 0.875000 As\n0.375000 0.250000 0.625000 As\n0.125000 0.875000 0.250000 As\n0.625000 0.375000 0.250000 As\n0.604319 0.190619 0.489965 O\n0.586300 0.190619 0.200654 O\n0.413700 0.809381 0.799346 O\n0.799346 0.885646 0.989965 O\n0.614354 0.700654 0.510035 O\n0.913700 0.299346 0.309381 O\n0.086300 0.700654 0.690619 O\n0.885646 0.395681 0.086300 O\n0.510035 0.395681 0.809381 O\n0.586300 0.895681 0.385646 O\n0.086300 0.885646 0.395681 O\n0.809381 0.799346 0.413700 O\n0.799346 0.413700 0.809381 O\n0.413700 0.104319 0.614354 O\n0.604319 0.913700 0.114354 O\n0.489965 0.604319 0.190619 O\n0.700654 0.510035 0.614354 O\n0.104319 0.989965 0.690619 O\n0.104319 0.614354 0.413700 O\n0.385646 0.299346 0.489965 O\n0.885646 0.989965 0.799346 O\n0.385646 0.586300 0.895681 O\n0.690619 0.086300 0.700654 O\n0.114354 0.010035 0.200654 O\n0.299346 0.309381 0.913700 O\n0.489965 0.385646 0.299346 O\n0.895681 0.385646 0.586300 O\n0.700654 0.690619 0.086300 O\n0.690619 0.104319 0.989965 O\n0.395681 0.809381 0.510035 O\n0.114354 0.604319 0.913700 O\n0.510035 0.614354 0.700654 O\n0.614354 0.413700 0.104319 O\n0.913700 0.114354 0.604319 O\n0.989965 0.690619 0.104319 O\n0.010035 0.200654 0.114354 O\n0.010035 0.309381 0.895681 O\n0.895681 0.010035 0.309381 O\n0.299346 0.489965 0.385646 O\n0.190619 0.200654 0.586300 O\n0.200654 0.114354 0.010035 O\n0.309381 0.913700 0.299346 O\n0.395681 0.086300 0.885646 O\n0.200654 0.586300 0.190619 O\n0.809381 0.510035 0.395681 O\n0.989965 0.799346 0.885646 O\n0.309381 0.895681 0.010035 O\n0.190619 0.489965 0.604319 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Na",
"Fe",
"As",
"O"
],
"chemical_system": "As-Fe-Na-O",
"density": 4.136218411679483,
"density_atomic": 0.08338863253102487,
"volume": 959.3633757003495,
"volume_molar": 7.221776610570336,
"formula_full": "Na12 Fe8 As12 O48",
"formula_reduced": "Na3Fe2(AsO4)3",
"formula_anonymous": "A2B3C3D12",
"energy": -528.5067768399999,
"energy_per_atom": -6.606334710499999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -477.48277684,
"band_gap": 2.1857,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 40.049899,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:27.096000Z",
"spacegroup": 230
},
{
"id": "mp-19996",
"created_at": "2022-09-04T14:44:09.345028Z",
"structure_string": "Ba2 Gd1 Nb1 O6\n1.0\n0.000000 4.302511 4.302511\n4.302511 0.000000 4.302511\n4.302511 4.302511 0.000000\nBa Gd Nb O\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Ba\n0.500000 0.500000 0.500000 Gd\n0.000000 0.000000 0.000000 Nb\n0.764709 0.235291 0.764709 O\n0.235291 0.235291 0.764709 O\n0.764709 0.764709 0.235291 O\n0.764709 0.235291 0.235291 O\n0.235291 0.764709 0.235291 O\n0.235291 0.764709 0.764709 O\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Ba",
"Gd",
"Nb",
"O"
],
"chemical_system": "Ba-Gd-Nb-O",
"density": 6.471568986871402,
"density_atomic": 0.06277750283342315,
"volume": 159.29273304378611,
"volume_molar": 9.592832604347834,
"formula_full": "Ba2 Gd1 Nb1 O6",
"formula_reduced": "Ba2GdNbO6",
"formula_anonymous": "ABC2D6",
"energy": -91.89213558,
"energy_per_atom": -9.189213558,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -87.77013558,
"band_gap": 2.6644,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 6.9999998,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:32.141000Z",
"spacegroup": 225
},
{
"id": "mp-1182126",
"created_at": "2022-09-04T14:44:07.860374Z",
"structure_string": "Ce4 N12 O54\n1.0\n9.119494 0.000000 0.000000\n0.000000 8.817505 0.000000\n0.000000 4.178381 15.550438\nCe N O\n4 12 54\ndirect\n0.531163 0.364763 0.915159 Ce\n0.031163 0.635237 0.584841 Ce\n0.468837 0.635237 0.084841 Ce\n0.968837 0.364763 0.415159 Ce\n0.742490 0.212853 0.042969 N\n0.242490 0.787147 0.457031 N\n0.257510 0.787147 0.957031 N\n0.757510 0.212853 0.542969 N\n0.597633 0.666522 0.803368 N\n0.097633 0.333478 0.696632 N\n0.402367 0.333478 0.196632 N\n0.902367 0.666522 0.303368 N\n0.225270 0.274611 0.939751 N\n0.725270 0.725389 0.560249 N\n0.774730 0.725389 0.060249 N\n0.274730 0.274611 0.439751 N\n0.621033 0.145848 0.026924 O\n0.121033 0.854152 0.473076 O\n0.378967 0.854152 0.973076 O\n0.878967 0.145848 0.526924 O\n0.772577 0.342985 0.987006 O\n0.272577 0.657015 0.512994 O\n0.227423 0.657015 0.012994 O\n0.727423 0.342985 0.487006 O\n0.817485 0.157024 0.105895 O\n0.317485 0.842976 0.394105 O\n0.182515 0.842976 0.894105 O\n0.682515 0.157024 0.605895 O\n0.699417 0.567475 0.838993 O\n0.199417 0.432525 0.661007 O\n0.300583 0.432525 0.161007 O\n0.800583 0.567475 0.338993 O\n0.467540 0.604805 0.806724 O\n0.967540 0.395195 0.693276 O\n0.532460 0.395195 0.193276 O\n0.032460 0.604805 0.306724 O\n0.621419 0.805092 0.771488 O\n0.121419 0.194908 0.728512 O\n0.378581 0.194908 0.228512 O\n0.878581 0.805092 0.271488 O\n0.329943 0.207199 0.991298 O\n0.829943 0.792801 0.508702 O\n0.670057 0.792801 0.008702 O\n0.170057 0.207199 0.491298 O\n0.272005 0.376814 0.871131 O\n0.772005 0.623186 0.628869 O\n0.727995 0.623186 0.128869 O\n0.227995 0.376814 0.371131 O\n0.096473 0.245329 0.954567 O\n0.596473 0.754671 0.545433 O\n0.903527 0.754671 0.045433 O\n0.403527 0.245329 0.454567 O\n0.500000 0.500000 0.000000 O\n0.000000 0.500000 0.500000 O\n0.463550 0.152760 0.778998 O\n0.963550 0.847240 0.721002 O\n0.536450 0.847240 0.221002 O\n0.036450 0.152760 0.278998 O\n0.498262 0.284066 0.733936 O\n0.998262 0.715934 0.766064 O\n0.501738 0.715934 0.266064 O\n0.001738 0.284066 0.233936 O\n0.764154 0.151963 0.829048 O\n0.264154 0.848037 0.670952 O\n0.235846 0.848037 0.170952 O\n0.735846 0.151963 0.329048 O\n0.340004 0.963648 0.670293 O\n0.840004 0.036352 0.829707 O\n0.659996 0.036352 0.329707 O\n0.159996 0.963648 0.170293 O\n",
"nsites": 70,
"nelements": 3,
"elements": [
"Ce",
"N",
"O"
],
"chemical_system": "Ce-N-O",
"density": 2.1148166863122944,
"density_atomic": 0.05598078155567693,
"volume": 1250.4291304039753,
"volume_molar": 10.757514619567335,
"formula_full": "Ce4 N12 O54",
"formula_reduced": "Ce2(N2O9)3",
"formula_anonymous": "A2B6C27",
"energy": -449.11817716,
"energy_per_atom": -6.415973959428571,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -440.42417716,
"band_gap": 1.0443000000000002,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 16.0010829,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:36.220000Z",
"spacegroup": 14
},
{
"id": "mp-9028",
"created_at": "2022-09-04T14:44:09.345865Z",
"structure_string": "Pr6 B6 N12\n1.0\n4.246081 -6.117389 0.000000\n4.246081 6.117389 0.000000\n-4.567326 0.000000 5.881427\nPr B N\n6 6 12\ndirect\n0.250000 0.704383 0.795617 Pr\n0.795617 0.250000 0.704383 Pr\n0.704383 0.795617 0.250000 Pr\n0.750000 0.295617 0.204383 Pr\n0.204383 0.750000 0.295617 Pr\n0.295617 0.204383 0.750000 Pr\n0.750000 0.630965 0.869035 B\n0.250000 0.369035 0.130965 B\n0.130965 0.250000 0.369035 B\n0.369035 0.130965 0.250000 B\n0.869035 0.750000 0.630965 B\n0.630965 0.869035 0.750000 B\n0.509532 0.990468 0.750000 N\n0.990468 0.750000 0.509532 N\n0.250000 0.490468 0.009532 N\n0.750000 0.509532 0.990468 N\n0.490468 0.009532 0.250000 N\n0.009532 0.250000 0.490468 N\n0.871654 0.628346 0.750000 N\n0.628346 0.750000 0.871654 N\n0.750000 0.871654 0.628346 N\n0.128346 0.371654 0.250000 N\n0.371654 0.250000 0.128346 N\n0.250000 0.128346 0.371654 N\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Pr",
"B",
"N"
],
"chemical_system": "B-N-Pr",
"density": 5.8608255764013295,
"density_atomic": 0.0785496334195132,
"volume": 305.53929986944985,
"volume_molar": 7.66666946469032,
"formula_full": "Pr6 B6 N12",
"formula_reduced": "PrBN2",
"formula_anonymous": "ABC2",
"energy": -204.57688868,
"energy_per_atom": -8.524037028333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -200.24488868,
"band_gap": 2.1062000000000003,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0003891,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:25.300000Z",
"spacegroup": 167
},
{
"id": "mp-1178068",
"created_at": "2022-09-04T14:44:09.365405Z",
"structure_string": "Li24 Ti1 Cr11 O36\n1.0\n12.962363 2.535813 0.000000\n-12.962363 2.535813 0.000000\n0.000000 1.555041 9.585861\nLi Ti Cr O\n24 1 11 36\ndirect\n0.721452 0.781800 0.751075 Li\n0.665671 0.832601 0.249431 Li\n0.218200 0.278548 0.248925 Li\n0.416867 0.583133 0.000000 Li\n0.607022 0.880496 0.751041 Li\n0.167399 0.334329 0.750569 Li\n0.916166 0.083834 0.500000 Li\n0.119504 0.392978 0.248959 Li\n0.550516 0.944802 0.250863 Li\n0.055198 0.449484 0.749137 Li\n0.498938 0.999282 0.749837 Li\n0.249110 0.750890 0.500000 Li\n0.000718 0.501062 0.250163 Li\n0.749509 0.250491 0.000000 Li\n0.949355 0.555663 0.748716 Li\n0.444337 0.050645 0.251284 Li\n0.887558 0.614262 0.251662 Li\n0.083535 0.916465 0.000000 Li\n0.385738 0.112442 0.748338 Li\n0.833454 0.666285 0.749501 Li\n0.583763 0.416237 0.500000 Li\n0.781624 0.719915 0.248697 Li\n0.333715 0.166546 0.250499 Li\n0.280085 0.218376 0.751303 Li\n0.861830 0.138170 0.000000 Ti\n0.473884 0.526116 0.500000 Cr\n0.974783 0.025217 0.000000 Cr\n0.359444 0.640556 0.500000 Cr\n0.304952 0.695048 0.000000 Cr\n0.807280 0.192720 0.500000 Cr\n0.192237 0.807763 0.000000 Cr\n0.139083 0.860917 0.500000 Cr\n0.694261 0.305739 0.500000 Cr\n0.640170 0.359830 0.000000 Cr\n0.025920 0.974080 0.500000 Cr\n0.526634 0.473366 0.000000 Cr\n0.841667 0.887537 0.386227 O\n0.612908 0.658409 0.113172 O\n0.112463 0.158333 0.613773 O\n0.812646 0.976910 0.884304 O\n0.341591 0.387092 0.886828 O\n0.522763 0.689015 0.612658 O\n0.310985 0.477237 0.387342 O\n0.499452 0.784680 0.114490 O\n0.023090 0.187354 0.115696 O\n0.445426 0.824619 0.613401 O\n0.990507 0.277730 0.613771 O\n0.215320 0.500548 0.885510 O\n0.175381 0.554574 0.386599 O\n0.722270 0.009493 0.386229 O\n0.957376 0.340900 0.112727 O\n0.357404 0.858684 0.113929 O\n0.141316 0.642596 0.886071 O\n0.659100 0.042624 0.887273 O\n0.330876 0.949429 0.613806 O\n0.854789 0.354769 0.613665 O\n0.645231 0.145211 0.386335 O\n0.050571 0.669124 0.386194 O\n0.279315 0.992754 0.113500 O\n0.824766 0.446514 0.113530 O\n0.787830 0.502101 0.611369 O\n0.007246 0.720685 0.886500 O\n0.553486 0.175234 0.886470 O\n0.976234 0.810438 0.385822 O\n0.497899 0.212170 0.388631 O\n0.688930 0.522488 0.113795 O\n0.477512 0.311070 0.886205 O\n0.658558 0.612142 0.613299 O\n0.189562 0.023766 0.614178 O\n0.888302 0.840539 0.886383 O\n0.387858 0.341442 0.386701 O\n0.159461 0.111698 0.113617 O\n",
"nsites": 72,
"nelements": 4,
"elements": [
"Li",
"Ti",
"Cr",
"O"
],
"chemical_system": "Cr-Li-O-Ti",
"density": 3.5899376252498842,
"density_atomic": 0.11425362030942869,
"volume": 630.176967740761,
"volume_molar": 5.270853338117836,
"formula_full": "Li24 Ti1 Cr11 O36",
"formula_reduced": "Li24TiCr11O36",
"formula_anonymous": "AB11C24D36",
"energy": -503.26848072,
"energy_per_atom": -6.98984001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -456.54748072,
"band_gap": 0.9709000000000004,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 21.9995712,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:25.362000Z",
"spacegroup": 5
},
{
"id": "mp-1521279",
"created_at": "2022-09-04T14:44:09.376960Z",
"structure_string": "K1 Ca1 Tb1 W1 O6\n1.0\n-0.000000 -4.184139 -4.184139\n4.184139 -0.000000 -4.184139\n4.184139 -4.184139 -0.000000\nK Ca Tb W O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 Ca\n0.000000 0.000000 0.000000 Tb\n0.500000 0.500000 0.500000 W\n0.732785 0.267215 0.267215 O\n0.267215 0.732785 0.732785 O\n0.732785 0.267215 0.732785 O\n0.267215 0.732785 0.267215 O\n0.732785 0.732785 0.267215 O\n0.267215 0.267215 0.732785 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"K",
"Ca",
"Tb",
"W",
"O"
],
"chemical_system": "Ca-K-O-Tb-W",
"density": 5.870547524286878,
"density_atomic": 0.06825770676964636,
"volume": 146.50360337694377,
"volume_molar": 8.822653213831668,
"formula_full": "K1 Ca1 Tb1 W1 O6",
"formula_reduced": "KCaTbWO6",
"formula_anonymous": "ABCDE6",
"energy": -79.08776769,
"energy_per_atom": -7.908776769000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -70.52776769,
"band_gap": 2.8457,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:29.754000Z",
"spacegroup": 216
},
{
"id": "mp-1413546",
"created_at": "2022-09-04T14:44:11.683855Z",
"structure_string": "As8 O20\n1.0\n8.764464 0.000000 0.000000\n0.000000 8.764464 0.000000\n0.000000 0.000000 4.712347\nAs O\n8 20\ndirect\n0.597352 0.597352 0.500000 As\n0.216044 0.216044 0.500000 As\n0.783956 0.783956 0.000000 As\n0.716044 0.283956 0.750000 As\n0.902648 0.097352 0.250000 As\n0.402648 0.402648 0.000000 As\n0.283956 0.716044 0.250000 As\n0.097352 0.902648 0.750000 As\n0.753756 0.975898 0.076929 O\n0.246244 0.024102 0.576929 O\n0.345826 0.234470 0.230036 O\n0.443432 0.556568 0.750000 O\n0.943432 0.943432 0.500000 O\n0.765530 0.654174 0.269964 O\n0.556568 0.443432 0.250000 O\n0.475898 0.746244 0.326929 O\n0.265530 0.845826 0.980036 O\n0.734470 0.154174 0.480036 O\n0.746244 0.475898 0.673071 O\n0.056568 0.056568 0.000000 O\n0.234470 0.345826 0.769964 O\n0.845826 0.265530 0.019964 O\n0.024102 0.246244 0.423071 O\n0.654174 0.765530 0.730036 O\n0.154174 0.734470 0.519964 O\n0.524102 0.253756 0.826929 O\n0.253756 0.524102 0.173071 O\n0.975898 0.753756 0.923071 O\n",
"nsites": 28,
"nelements": 2,
"elements": [
"As",
"O"
],
"chemical_system": "As-O",
"density": 4.217422336723737,
"density_atomic": 0.07735173253167553,
"volume": 361.98284231751376,
"volume_molar": 7.7853986755034015,
"formula_full": "As8 O20",
"formula_reduced": "As2O5",
"formula_anonymous": "A2B5",
"energy": -179.92775439000002,
"energy_per_atom": -6.425991228214286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -166.18775439,
"band_gap": 1.3654000000000002,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 5e-07,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:34.367000Z",
"spacegroup": 96
},
{
"id": "mp-1224749",
"created_at": "2022-09-04T14:44:04.498296Z",
"structure_string": "La18 In10 S42\n1.0\n8.169851 -8.914720 0.000000\n8.169851 8.914720 0.000000\n-1.557650 0.000000 11.991347\nLa In S\n18 10 42\ndirect\n0.438318 0.211645 0.583241 La\n0.110200 0.878888 0.258524 La\n0.775987 0.547824 0.921464 La\n0.547824 0.921464 0.775987 La\n0.211645 0.583241 0.438318 La\n0.878888 0.258524 0.110200 La\n0.258524 0.110200 0.878888 La\n0.921464 0.775987 0.547824 La\n0.583241 0.438318 0.211645 La\n0.220536 0.449521 0.076110 La\n0.883854 0.110386 0.738275 La\n0.555023 0.785916 0.406579 La\n0.110386 0.738275 0.883854 La\n0.785916 0.406579 0.555023 La\n0.449521 0.076110 0.220536 La\n0.406579 0.555023 0.785916 La\n0.076110 0.220536 0.449521 La\n0.738275 0.883854 0.110386 La\n0.889571 0.555985 0.222345 In\n0.555985 0.222345 0.889571 In\n0.222345 0.889571 0.555985 In\n0.389746 0.722854 0.055371 In\n0.055371 0.389746 0.722854 In\n0.722854 0.055371 0.389746 In\n0.000697 0.000697 0.000697 In\n0.689012 0.689012 0.689012 In\n0.188969 0.188969 0.188969 In\n0.500715 0.500715 0.500715 In\n0.951292 0.804507 0.054772 S\n0.614356 0.474286 0.709669 S\n0.275969 0.125989 0.375523 S\n0.125989 0.375523 0.275969 S\n0.804507 0.054772 0.951292 S\n0.474286 0.709669 0.614356 S\n0.709669 0.614356 0.474286 S\n0.375523 0.275969 0.125989 S\n0.054772 0.951292 0.804507 S\n0.422563 0.569004 0.318907 S\n0.084708 0.224626 0.989130 S\n0.742183 0.892371 0.642757 S\n0.224626 0.989130 0.084708 S\n0.892371 0.642757 0.742183 S\n0.569004 0.318907 0.422563 S\n0.642757 0.742183 0.892371 S\n0.318907 0.422563 0.569004 S\n0.989130 0.084708 0.224626 S\n0.809937 0.386179 0.300229 S\n0.482298 0.048847 0.966602 S\n0.146465 0.717104 0.632888 S\n0.717104 0.632888 0.146465 S\n0.386179 0.300229 0.809937 S\n0.048847 0.966602 0.482298 S\n0.966602 0.482298 0.048847 S\n0.632888 0.146465 0.717104 S\n0.300229 0.809937 0.386179 S\n0.347846 0.781421 0.865075 S\n0.021337 0.445919 0.529984 S\n0.685443 0.114334 0.199038 S\n0.445919 0.529984 0.021337 S\n0.114334 0.199038 0.685443 S\n0.781421 0.865075 0.347846 S\n0.199038 0.685443 0.114334 S\n0.865075 0.347846 0.781421 S\n0.529984 0.021337 0.445919 S\n0.682324 0.352477 0.016529 S\n0.352477 0.016529 0.682324 S\n0.016529 0.682324 0.352477 S\n0.516869 0.852222 0.182266 S\n0.182266 0.516869 0.852222 S\n0.852222 0.182266 0.516869 S\n",
"nsites": 70,
"nelements": 3,
"elements": [
"La",
"In",
"S"
],
"chemical_system": "In-La-S",
"density": 4.748789347123615,
"density_atomic": 0.0400754336656749,
"volume": 1746.705989109629,
"volume_molar": 15.02701333250459,
"formula_full": "La18 In10 S42",
"formula_reduced": "La9In5S21",
"formula_anonymous": "A5B9C21",
"energy": -423.430012,
"energy_per_atom": -6.049000171428571,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -402.304012,
"band_gap": 1.8562000000000003,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0034467,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:28.508000Z",
"spacegroup": 146
},
{
"id": "mp-6632",
"created_at": "2022-09-04T14:44:10.105815Z",
"structure_string": "Ca5 B3 O9 F1\n1.0\n8.116282 4.099035 0.000000\n-8.116282 4.099035 0.000000\n0.000000 0.665821 3.509739\nCa B O F\n5 3 9 1\ndirect\n0.738021 0.382316 0.996046 Ca\n0.065157 0.301492 0.652148 Ca\n0.301492 0.065157 0.652148 Ca\n0.382316 0.738021 0.996046 Ca\n0.793057 0.793057 0.363255 Ca\n0.680389 0.073223 0.406810 B\n0.440521 0.440521 0.035676 B\n0.073223 0.680389 0.406810 B\n0.612469 0.612469 0.948864 O\n0.593643 0.885050 0.421226 O\n0.280048 0.428170 0.079867 O\n0.858647 0.205200 0.205494 O\n0.428170 0.280048 0.079867 O\n0.205200 0.858647 0.205494 O\n0.592219 0.136992 0.590033 O\n0.136992 0.592219 0.590033 O\n0.885050 0.593643 0.421226 O\n0.999786 0.999786 0.751355 F\n",
"nsites": 18,
"nelements": 4,
"elements": [
"Ca",
"B",
"O",
"F"
],
"chemical_system": "B-Ca-F-O",
"density": 2.814484586562572,
"density_atomic": 0.07707773305962559,
"volume": 233.53048001652573,
"volume_molar": 7.813074568943807,
"formula_full": "Ca5 B3 O9 F1",
"formula_reduced": "Ca5B3O9F",
"formula_anonymous": "AB3C5D9",
"energy": -137.34004607,
"energy_per_atom": -7.630002559444445,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -130.69504607,
"band_gap": 4.236800000000001,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 9.6e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:31.072000Z",
"spacegroup": 8
}
]
}