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=nsites&page=10247",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=nsites&page=10245",
"results": [
{
"id": "mp-1200848",
"created_at": "2022-09-04T14:44:27.799632Z",
"structure_string": "Si25 C25\n1.0\n-1.549100 -2.683119 0.000000\n1.549100 -2.683119 0.000000\n0.000000 -1.788746 63.164802\nSi C\n25 25\ndirect\n0.000019 0.000019 0.999944 Si\n0.960029 0.960029 0.119914 Si\n0.906869 0.906869 0.279393 Si\n0.880054 0.880054 0.359839 Si\n0.853178 0.853178 0.440465 Si\n0.799964 0.799964 0.600108 Si\n0.746684 0.746684 0.759947 Si\n0.720024 0.720024 0.839928 Si\n0.693347 0.693347 0.919958 Si\n0.640017 0.640017 0.079950 Si\n0.613409 0.613409 0.159774 Si\n0.586838 0.586838 0.239487 Si\n0.533267 0.533267 0.400200 Si\n0.493203 0.493203 0.520392 Si\n0.440007 0.440007 0.679980 Si\n0.400012 0.400012 0.799963 Si\n0.346690 0.346690 0.959930 Si\n0.320017 0.320017 0.039950 Si\n0.266789 0.266789 0.199633 Si\n0.226817 0.226817 0.319550 Si\n0.173179 0.173179 0.480463 Si\n0.146590 0.146590 0.560229 Si\n0.119999 0.119999 0.640002 Si\n0.093338 0.093338 0.719987 Si\n0.040020 0.040020 0.879939 Si\n0.989966 0.989966 0.030102 C\n0.950008 0.950008 0.149977 C\n0.896834 0.896834 0.309497 C\n0.869957 0.869957 0.390128 C\n0.843144 0.843144 0.470567 C\n0.789940 0.789940 0.630181 C\n0.736670 0.736670 0.789991 C\n0.709995 0.709995 0.870014 C\n0.683330 0.683330 0.950009 C\n0.630017 0.630017 0.109949 C\n0.603428 0.603428 0.189715 C\n0.576831 0.576831 0.269507 C\n0.523156 0.523156 0.430531 C\n0.483188 0.483188 0.550435 C\n0.429977 0.429977 0.710069 C\n0.389957 0.389957 0.830130 C\n0.336675 0.336675 0.989975 C\n0.309999 0.309999 0.070002 C\n0.256771 0.256771 0.229686 C\n0.216710 0.216710 0.349869 C\n0.163182 0.163182 0.510455 C\n0.136600 0.136600 0.590199 C\n0.110002 0.110002 0.669993 C\n0.083333 0.083333 0.750001 C\n0.029968 0.029968 0.910095 C\n",
"nsites": 50,
"nelements": 2,
"elements": [
"Si",
"C"
],
"chemical_system": "C-Si",
"density": 3.1700623074733945,
"density_atomic": 0.09522379397634924,
"volume": 525.0788475453784,
"volume_molar": 6.324197460033699,
"formula_full": "Si25 C25",
"formula_reduced": "SiC",
"formula_anonymous": "AB",
"energy": -374.9363925,
"energy_per_atom": -7.49872785,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -374.9363925,
"band_gap": 1.9337,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003557,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:34.892000Z",
"spacegroup": 160
},
{
"id": "mp-1194649",
"created_at": "2022-09-04T14:44:41.198457Z",
"structure_string": "Rb2 Na4 Mn6 P8 Cl2 O28\n1.0\n2.655519 10.721192 0.000000\n-2.655519 10.721192 0.000000\n0.000000 6.899048 12.225053\nRb Na Mn P Cl O\n2 4 6 8 2 28\ndirect\n0.500000 0.500000 0.000000 Rb\n0.500000 0.500000 0.500000 Rb\n0.254343 0.304777 0.153264 Na\n0.695223 0.745657 0.346736 Na\n0.745657 0.695223 0.846736 Na\n0.304777 0.254343 0.653264 Na\n0.670882 0.642556 0.155275 Mn\n0.357444 0.329118 0.344725 Mn\n0.329118 0.357444 0.844725 Mn\n0.642556 0.670882 0.655275 Mn\n0.947578 0.052422 0.250000 Mn\n0.052421 0.947578 0.750000 Mn\n0.173572 0.141373 0.007006 P\n0.858627 0.826428 0.492994 P\n0.826428 0.858627 0.992994 P\n0.141373 0.173572 0.507006 P\n0.876753 0.886405 0.170757 P\n0.113595 0.123247 0.329243 P\n0.123247 0.113595 0.829243 P\n0.886405 0.876753 0.670757 P\n0.458129 0.541871 0.250000 Cl\n0.541871 0.458129 0.750000 Cl\n0.954579 0.963796 0.145791 O\n0.036204 0.045421 0.354209 O\n0.045421 0.036204 0.854209 O\n0.963796 0.954579 0.645791 O\n0.061387 0.154291 0.951267 O\n0.845709 0.938613 0.548733 O\n0.938613 0.845709 0.048733 O\n0.154291 0.061387 0.451267 O\n0.896289 0.416032 0.290189 O\n0.583968 0.103711 0.209811 O\n0.103711 0.583968 0.709811 O\n0.416032 0.896289 0.790189 O\n0.988587 0.247945 0.115914 O\n0.752055 0.011413 0.384086 O\n0.011413 0.752055 0.884086 O\n0.247945 0.988587 0.615914 O\n0.458794 0.854836 0.022934 O\n0.145164 0.541206 0.477066 O\n0.541206 0.145164 0.977066 O\n0.854836 0.458794 0.522934 O\n0.048138 0.622568 0.243565 O\n0.377432 0.951862 0.256435 O\n0.951862 0.377432 0.756435 O\n0.622568 0.048138 0.743565 O\n0.859454 0.678276 0.072350 O\n0.321724 0.140546 0.427650 O\n0.140546 0.321724 0.927650 O\n0.678276 0.859454 0.572350 O\n",
"nsites": 50,
"nelements": 6,
"elements": [
"Rb",
"Na",
"Mn",
"P",
"Cl",
"O"
],
"chemical_system": "Cl-Mn-Na-O-P-Rb",
"density": 3.2423503991789278,
"density_atomic": 0.07182849573226294,
"volume": 696.1025633388239,
"volume_molar": 8.384055239646425,
"formula_full": "Rb2 Na4 Mn6 P8 Cl2 O28",
"formula_reduced": "RbNa2Mn3P4ClO14",
"formula_anonymous": "ABC2D3E4F14",
"energy": -376.48926635,
"energy_per_atom": -7.529785327,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -346.01726635,
"band_gap": 3.6209,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 29.9998946,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:03.657000Z",
"spacegroup": 15
},
{
"id": "mp-758898",
"created_at": "2022-09-04T14:39:38.096190Z",
"structure_string": "Ti12 Co6 O32\n1.0\n8.475571 0.000000 0.000000\n0.000000 8.394056 0.000000\n0.000000 0.023719 8.426563\nTi Co O\n12 6 32\ndirect\n0.884924 0.610066 0.867359 Ti\n0.367431 0.109247 0.893546 Ti\n0.645925 0.363761 0.883032 Ti\n0.619995 0.610890 0.619533 Ti\n0.364750 0.864477 0.636125 Ti\n0.111074 0.131625 0.644745 Ti\n0.864750 0.135523 0.363875 Ti\n0.611074 0.868375 0.355255 Ti\n0.119995 0.389110 0.380467 Ti\n0.867431 0.890753 0.106454 Ti\n0.384924 0.389934 0.132641 Ti\n0.145925 0.636239 0.116968 Ti\n0.742569 0.995897 0.745018 Co\n0.258526 0.492199 0.758918 Co\n0.994307 0.758661 0.499422 Co\n0.494307 0.241339 0.500578 Co\n0.758526 0.507801 0.241082 Co\n0.242569 0.004103 0.254982 Co\n0.610109 0.135186 0.851706 O\n0.857299 0.864704 0.886847 O\n0.649123 0.597293 0.847122 O\n0.148007 0.127156 0.853200 O\n0.859512 0.389213 0.879585 O\n0.377501 0.894612 0.850211 O\n0.112046 0.614464 0.891134 O\n0.391555 0.356417 0.897783 O\n0.889723 0.099850 0.617003 O\n0.865312 0.646636 0.636249 O\n0.608866 0.862447 0.614173 O\n0.603761 0.386081 0.631874 O\n0.361721 0.114404 0.632783 O\n0.142651 0.886627 0.603353 O\n0.392449 0.640753 0.633337 O\n0.140864 0.358246 0.606982 O\n0.861721 0.885596 0.367217 O\n0.642651 0.113373 0.396647 O\n0.640864 0.641754 0.393018 O\n0.389723 0.900150 0.382997 O\n0.892449 0.359247 0.366663 O\n0.365312 0.353364 0.363751 O\n0.108866 0.137553 0.385827 O\n0.103761 0.613919 0.368126 O\n0.877501 0.105388 0.149789 O\n0.891555 0.643583 0.102217 O\n0.648007 0.872844 0.146800 O\n0.357299 0.135296 0.113153 O\n0.359512 0.610787 0.120415 O\n0.612046 0.385536 0.108866 O\n0.110109 0.864814 0.148294 O\n0.149123 0.402707 0.152878 O\n",
"nsites": 50,
"nelements": 3,
"elements": [
"Ti",
"Co",
"O"
],
"chemical_system": "Co-O-Ti",
"density": 3.9885537992188422,
"density_atomic": 0.08340242987576214,
"volume": 599.5029170550661,
"volume_molar": 7.220581905072424,
"formula_full": "Ti12 Co6 O32",
"formula_reduced": "Ti6Co3O16",
"formula_anonymous": "A3B6C16",
"energy": -435.09791232,
"energy_per_atom": -8.7019582464,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -403.2859123200001,
"band_gap": 0.5321000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 21.9999549,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:24.302000Z",
"spacegroup": 4
},
{
"id": "mp-677283",
"created_at": "2022-09-04T14:39:35.476486Z",
"structure_string": "Sr8 Nd2 Nb4 Al6 O30\n1.0\n22.674326 -2.764189 0.000000\n22.674326 2.764189 0.000000\n22.337349 0.000000 4.775842\nSr Nd Nb Al O\n8 2 4 6 30\ndirect\n0.047944 0.047944 0.047944 Sr\n0.449857 0.449857 0.449857 Sr\n0.749752 0.749752 0.749752 Sr\n0.850001 0.850001 0.850001 Sr\n0.149999 0.149999 0.149999 Sr\n0.250248 0.250248 0.250248 Sr\n0.550143 0.550143 0.550143 Sr\n0.952056 0.952056 0.952056 Sr\n0.652450 0.652450 0.652450 Nd\n0.347550 0.347550 0.347550 Nd\n0.399554 0.399554 0.399554 Nb\n0.799938 0.799938 0.799938 Nb\n0.200062 0.200062 0.200062 Nb\n0.600446 0.600446 0.600446 Nb\n0.698871 0.698871 0.698871 Al\n0.099669 0.099669 0.099669 Al\n0.500000 0.500000 0.500000 Al\n0.900331 0.900331 0.900331 Al\n0.301129 0.301129 0.301129 Al\n0.000000 0.000000 0.000000 Al\n0.246789 0.246789 0.756449 O\n0.551048 0.043340 0.551048 O\n0.043340 0.551048 0.551048 O\n0.756449 0.246789 0.246789 O\n0.953449 0.441692 0.953449 O\n0.646622 0.646622 0.157861 O\n0.246789 0.756449 0.246789 O\n0.551048 0.551048 0.043340 O\n0.441692 0.953449 0.953449 O\n0.157861 0.646622 0.646622 O\n0.353378 0.842139 0.353378 O\n0.046551 0.046551 0.558308 O\n0.953449 0.953449 0.441692 O\n0.646622 0.157861 0.646622 O\n0.842139 0.353378 0.353378 O\n0.558308 0.046551 0.046551 O\n0.753211 0.243551 0.753211 O\n0.448952 0.448952 0.956660 O\n0.353378 0.353378 0.842139 O\n0.046551 0.558308 0.046551 O\n0.243551 0.753211 0.753211 O\n0.956660 0.448952 0.448952 O\n0.154515 0.644561 0.154515 O\n0.845485 0.845485 0.355439 O\n0.448952 0.956660 0.448952 O\n0.753211 0.753211 0.243551 O\n0.644561 0.154515 0.154515 O\n0.355439 0.845485 0.845485 O\n0.154515 0.154515 0.644561 O\n0.845485 0.355439 0.845485 O\n",
"nsites": 50,
"nelements": 5,
"elements": [
"Sr",
"Nd",
"Nb",
"Al",
"O"
],
"chemical_system": "Al-Nb-Nd-O-Sr",
"density": 5.555653267116643,
"density_atomic": 0.08351950993349667,
"volume": 598.6625165762233,
"volume_molar": 7.2104598851157,
"formula_full": "Sr8 Nd2 Nb4 Al6 O30",
"formula_reduced": "Sr4NdNb2Al3O15",
"formula_anonymous": "AB2C3D4E15",
"energy": -404.89973422,
"energy_per_atom": -8.0979946844,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -384.28973422,
"band_gap": 2.5183,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.040279,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:40.079000Z",
"spacegroup": 166
},
{
"id": "mp-36240",
"created_at": "2022-09-04T14:39:35.952144Z",
"structure_string": "Li2 Mn16 O32\n1.0\n5.917405 0.000000 0.000000\n0.000000 8.295195 0.000000\n0.000000 0.000000 11.705267\nLi Mn O\n2 16 32\ndirect\n0.000000 0.624385 0.500000 Li\n0.500000 0.375615 0.000000 Li\n0.250000 0.500000 0.250000 Mn\n0.500000 0.750079 0.372902 Mn\n0.749803 0.000132 0.500000 Mn\n0.000000 0.247571 0.375543 Mn\n0.000000 0.247571 0.624457 Mn\n0.250197 0.000132 0.500000 Mn\n0.250000 0.500000 0.750000 Mn\n0.500000 0.750079 0.627098 Mn\n0.500000 0.752429 0.875543 Mn\n0.750000 0.500000 0.750000 Mn\n0.750197 0.999868 0.000000 Mn\n0.000000 0.249921 0.872902 Mn\n0.000000 0.249921 0.127098 Mn\n0.249803 0.999868 0.000000 Mn\n0.500000 0.752429 0.124457 Mn\n0.750000 0.500000 0.250000 Mn\n0.000000 0.481022 0.367342 O\n0.284621 0.738344 0.249821 O\n0.278788 0.762357 0.500000 O\n0.500000 0.517004 0.358201 O\n0.500000 0.983781 0.608904 O\n0.500000 0.983781 0.391096 O\n0.721212 0.762357 0.500000 O\n0.715379 0.738344 0.249821 O\n0.781832 0.232944 0.500000 O\n0.784621 0.261656 0.749821 O\n0.000000 0.013538 0.390789 O\n0.000000 0.013538 0.609211 O\n0.000000 0.482996 0.858201 O\n0.000000 0.481022 0.632658 O\n0.215379 0.261656 0.749821 O\n0.218168 0.232944 0.500000 O\n0.284621 0.738344 0.750179 O\n0.281832 0.767056 0.000000 O\n0.500000 0.517004 0.641799 O\n0.500000 0.518978 0.867342 O\n0.500000 0.986462 0.109211 O\n0.500000 0.986462 0.890789 O\n0.718168 0.767056 0.000000 O\n0.715379 0.738344 0.750179 O\n0.778788 0.237643 0.000000 O\n0.784621 0.261656 0.250179 O\n0.000000 0.016219 0.891096 O\n0.000000 0.016219 0.108904 O\n0.000000 0.482996 0.141799 O\n0.215379 0.261656 0.250179 O\n0.221212 0.237643 0.000000 O\n0.500000 0.518978 0.132658 O\n",
"nsites": 50,
"nelements": 3,
"elements": [
"Li",
"Mn",
"O"
],
"chemical_system": "Li-Mn-O",
"density": 4.060191216494742,
"density_atomic": 0.08702234573983225,
"volume": 574.5650680284268,
"volume_molar": 6.9202234308923245,
"formula_full": "Li2 Mn16 O32",
"formula_reduced": "LiMn8O16",
"formula_anonymous": "AB8C16",
"energy": -401.09467293,
"energy_per_atom": -8.0218934586,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -352.42267293,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 50.0000002,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:40.821000Z",
"spacegroup": 59
},
{
"id": "mp-1228597",
"created_at": "2022-09-04T14:39:41.892365Z",
"structure_string": "Ba10 Fe6 W4 O30\n1.0\n-6.487242 6.487242 4.122841\n6.487242 -6.487242 4.122841\n6.487242 6.487242 -4.122841\nBa Fe W O\n10 6 4 30\ndirect\n0.250000 0.750000 0.500000 Ba\n0.854879 0.951446 0.291226 Ba\n0.436346 0.145121 0.096567 Ba\n0.048554 0.339779 0.903433 Ba\n0.660221 0.563654 0.708774 Ba\n0.145121 0.048554 0.708774 Ba\n0.750000 0.250000 0.500000 Ba\n0.339779 0.436346 0.291226 Ba\n0.951446 0.660221 0.096567 Ba\n0.563654 0.854879 0.903433 Ba\n0.704000 0.899196 0.603195 Fe\n0.296000 0.100804 0.396805 Fe\n0.899196 0.296000 0.195196 Fe\n0.500000 0.500000 0.000000 Fe\n0.100804 0.704000 0.804804 Fe\n0.000000 0.000000 0.000000 Fe\n0.599359 0.199962 0.799321 W\n0.199962 0.400641 0.600603 W\n0.800038 0.599359 0.399397 W\n0.400641 0.800038 0.200679 W\n0.437571 0.638741 0.599741 O\n0.038999 0.837829 0.400259 O\n0.638741 0.038999 0.201170 O\n0.259956 0.259956 0.000000 O\n0.837829 0.437571 0.798830 O\n0.751049 0.742422 0.493471 O\n0.353675 0.943351 0.297026 O\n0.949927 0.151152 0.101079 O\n0.551286 0.344142 0.895428 O\n0.151873 0.545379 0.697252 O\n0.848848 0.949927 0.798775 O\n0.454621 0.151873 0.606495 O\n0.056649 0.353675 0.410324 O\n0.655858 0.551286 0.207143 O\n0.257578 0.751049 0.008627 O\n0.961001 0.162171 0.599741 O\n0.562429 0.361259 0.400259 O\n0.162171 0.562429 0.201170 O\n0.740044 0.740044 0.000000 O\n0.361259 0.961001 0.798830 O\n0.646325 0.056649 0.702974 O\n0.248951 0.257578 0.506529 O\n0.848127 0.454621 0.302748 O\n0.448714 0.655858 0.104572 O\n0.050073 0.848848 0.898921 O\n0.545379 0.848127 0.393505 O\n0.151152 0.050073 0.201225 O\n0.742422 0.248951 0.991373 O\n0.344142 0.448714 0.792857 O\n0.943351 0.646325 0.589676 O\n",
"nsites": 50,
"nelements": 4,
"elements": [
"Ba",
"Fe",
"W",
"O"
],
"chemical_system": "Ba-Fe-O-W",
"density": 6.995237361843351,
"density_atomic": 0.07204323872635544,
"volume": 694.0276545577981,
"volume_molar": 8.359064454159432,
"formula_full": "Ba10 Fe6 W4 O30",
"formula_reduced": "Ba5Fe3W2O15",
"formula_anonymous": "A2B3C5D15",
"energy": -397.93966257,
"energy_per_atom": -7.9587932513999995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -346.04166257,
"band_gap": 0.1807999999999996,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 28.0000247,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:27.337000Z",
"spacegroup": 87
},
{
"id": "mp-1202839",
"created_at": "2022-09-04T14:39:38.982400Z",
"structure_string": "Li2 Cd8 Ge10 O30\n1.0\n7.195564 0.000000 0.000000\n-0.692483 8.004473 0.000000\n-0.639884 -3.570048 11.894911\nLi Cd Ge O\n2 8 10 30\ndirect\n0.341115 0.163383 0.612635 Li\n0.658885 0.836617 0.387365 Li\n0.057950 0.097402 0.150776 Cd\n0.942050 0.902598 0.849224 Cd\n0.133762 0.318457 0.443723 Cd\n0.866238 0.681543 0.556277 Cd\n0.183892 0.534619 0.733942 Cd\n0.816108 0.465381 0.266058 Cd\n0.274146 0.743414 0.018241 Cd\n0.725854 0.256586 0.981759 Cd\n0.428461 0.972857 0.825738 Ge\n0.571539 0.027143 0.174262 Ge\n0.355308 0.775036 0.554250 Ge\n0.644692 0.224964 0.445750 Ge\n0.302328 0.514298 0.229986 Ge\n0.697672 0.485702 0.770014 Ge\n0.220837 0.318366 0.958926 Ge\n0.779163 0.681634 0.041074 Ge\n0.109304 0.856817 0.353185 Ge\n0.890696 0.143183 0.646815 Ge\n0.422881 0.953738 0.678080 O\n0.577119 0.046262 0.321920 O\n0.034841 0.175215 0.976512 O\n0.965159 0.824785 0.023488 O\n0.125036 0.382890 0.269061 O\n0.874964 0.617110 0.730939 O\n0.271149 0.913666 0.475776 O\n0.728851 0.086334 0.524224 O\n0.180210 0.614975 0.563382 O\n0.819790 0.385025 0.436618 O\n0.252929 0.822278 0.847175 O\n0.747071 0.177722 0.152825 O\n0.357889 0.434995 0.087778 O\n0.642111 0.565005 0.912222 O\n0.606001 0.798360 0.121164 O\n0.393999 0.201640 0.878836 O\n0.062997 0.047274 0.322139 O\n0.937003 0.952726 0.677861 O\n0.225910 0.724436 0.238413 O\n0.774090 0.275564 0.761587 O\n0.435397 0.293573 0.504751 O\n0.564603 0.706427 0.495249 O\n0.093410 0.260082 0.620056 O\n0.906590 0.739918 0.379944 O\n0.352006 0.026415 0.108731 O\n0.647994 0.973585 0.891269 O\n0.161073 0.486481 0.904353 O\n0.838927 0.513519 0.095647 O\n0.519387 0.532479 0.308269 O\n0.480613 0.467521 0.691731 O\n",
"nsites": 50,
"nelements": 4,
"elements": [
"Li",
"Cd",
"Ge",
"O"
],
"chemical_system": "Cd-Ge-Li-O",
"density": 5.137293662979395,
"density_atomic": 0.07298123748464123,
"volume": 685.1075937225976,
"volume_molar": 8.25162873028475,
"formula_full": "Li2 Cd8 Ge10 O30",
"formula_reduced": "LiCd4(GeO3)5",
"formula_anonymous": "AB4C5D15",
"energy": -299.43513701,
"energy_per_atom": -5.9887027402,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -278.82513701,
"band_gap": 0.5378000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0004781,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:40.416000Z",
"spacegroup": 2
},
{
"id": "mp-1196963",
"created_at": "2022-09-04T14:39:36.094069Z",
"structure_string": "Er30 Si18 C2\n1.0\n7.260907 -12.576260 0.000000\n7.260907 12.576260 0.000000\n0.000000 0.000000 6.282776\nEr Si C\n30 18 2\ndirect\n0.990203 0.328967 0.499591 Er\n0.671033 0.661236 0.499591 Er\n0.338764 0.009797 0.499591 Er\n0.671033 0.009797 0.499591 Er\n0.338764 0.328967 0.499591 Er\n0.990203 0.661236 0.499591 Er\n0.009797 0.671033 0.999591 Er\n0.328967 0.338764 0.999591 Er\n0.661236 0.990203 0.999591 Er\n0.328967 0.990203 0.999591 Er\n0.661236 0.671033 0.999591 Er\n0.009797 0.338764 0.999591 Er\n0.587608 0.412392 0.211693 Er\n0.587608 0.175216 0.211693 Er\n0.824784 0.412392 0.211693 Er\n0.412392 0.587608 0.711693 Er\n0.412392 0.824784 0.711693 Er\n0.175216 0.587608 0.711693 Er\n0.746146 0.253854 0.765003 Er\n0.746146 0.492293 0.765003 Er\n0.507707 0.253854 0.765003 Er\n0.253854 0.746146 0.265003 Er\n0.253854 0.507707 0.265003 Er\n0.492293 0.746146 0.265003 Er\n0.918995 0.081005 0.242737 Er\n0.918995 0.837990 0.242737 Er\n0.162010 0.081005 0.242737 Er\n0.081005 0.918995 0.742737 Er\n0.081005 0.162010 0.742737 Er\n0.837990 0.918995 0.742737 Er\n0.867870 0.132130 0.765683 Si\n0.867870 0.735739 0.765683 Si\n0.264261 0.132130 0.765683 Si\n0.132130 0.867870 0.265683 Si\n0.132130 0.264261 0.265683 Si\n0.735739 0.867870 0.265683 Si\n0.533122 0.466878 0.760148 Si\n0.533122 0.066243 0.760148 Si\n0.933757 0.466878 0.760148 Si\n0.466878 0.533122 0.260148 Si\n0.466878 0.933757 0.260148 Si\n0.066243 0.533122 0.260148 Si\n0.800325 0.199675 0.227117 Si\n0.800325 0.600649 0.227117 Si\n0.399351 0.199675 0.227117 Si\n0.199675 0.800325 0.727117 Si\n0.199675 0.399351 0.727117 Si\n0.600649 0.800325 0.727117 Si\n0.666667 0.333333 0.986312 C\n0.333333 0.666667 0.486312 C\n",
"nsites": 50,
"nelements": 3,
"elements": [
"Er",
"Si",
"C"
],
"chemical_system": "C-Er-Si",
"density": 8.028033525964945,
"density_atomic": 0.04357586843580414,
"volume": 1147.424062785114,
"volume_molar": 13.819898435006069,
"formula_full": "Er30 Si18 C2",
"formula_reduced": "Er15Si9C",
"formula_anonymous": "AB9C15",
"energy": -288.22404265,
"energy_per_atom": -5.764480853,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -288.22404265,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0076117,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:36.971000Z",
"spacegroup": 186
},
{
"id": "mp-695582",
"created_at": "2022-09-04T14:39:42.319584Z",
"structure_string": "Na3 Sr4 La3 Ti10 O30\n1.0\n5.543608 0.000000 0.000000\n-0.042335 5.548668 0.000000\n-2.744953 -2.770009 19.518839\nNa Sr La Ti O\n3 4 3 10 30\ndirect\n0.148807 0.643039 0.300116 Na\n0.746087 0.246392 0.499043 Na\n0.347180 0.849637 0.698492 Na\n0.048913 0.550924 0.100532 Sr\n0.549590 0.049891 0.098930 Sr\n0.448247 0.952603 0.897321 Sr\n0.949346 0.453104 0.898900 Sr\n0.649213 0.140597 0.299660 La\n0.246039 0.745576 0.498539 La\n0.846215 0.350114 0.697271 La\n0.097359 0.095208 0.200482 Ti\n0.696730 0.690178 0.399207 Ti\n0.599793 0.595990 0.201064 Ti\n0.295314 0.297169 0.597662 Ti\n0.197086 0.191316 0.399718 Ti\n0.793611 0.796792 0.598083 Ti\n0.393360 0.402032 0.796277 Ti\n0.998733 0.002401 0.998285 Ti\n0.897725 0.906011 0.796180 Ti\n0.499186 0.503186 0.998485 Ti\n0.752990 0.251654 0.000340 O\n0.527807 0.529518 0.101488 O\n0.110680 0.122895 0.301657 O\n0.848192 0.349443 0.202470 O\n0.755575 0.755360 0.009122 O\n0.843400 0.852455 0.190698 O\n0.704038 0.719261 0.500277 O\n0.447585 0.950712 0.401452 O\n0.454352 0.436399 0.384709 O\n0.367408 0.352261 0.214281 O\n0.359061 0.860164 0.202811 O\n0.075374 0.075702 0.101364 O\n0.309692 0.318429 0.699026 O\n0.147896 0.646099 0.798138 O\n0.045930 0.547901 0.600162 O\n0.961441 0.961426 0.416212 O\n0.052635 0.035002 0.583782 O\n0.957317 0.461052 0.401283 O\n0.683282 0.696823 0.301503 O\n0.925866 0.928145 0.899409 O\n0.654319 0.152121 0.798065 O\n0.560149 0.559100 0.615360 O\n0.655699 0.632547 0.786138 O\n0.555374 0.057312 0.599993 O\n0.284647 0.301612 0.500427 O\n0.152192 0.160025 0.809935 O\n0.249184 0.244019 0.991088 O\n0.882771 0.892719 0.699003 O\n0.473374 0.474601 0.899383 O\n0.250031 0.748882 0.000124 O\n",
"nsites": 50,
"nelements": 5,
"elements": [
"Na",
"Sr",
"La",
"Ti",
"O"
],
"chemical_system": "La-Na-O-Sr-Ti",
"density": 4.9640278680418115,
"density_atomic": 0.08327885966107387,
"volume": 600.3924669896861,
"volume_molar": 7.231295894911087,
"formula_full": "Na3 Sr4 La3 Ti10 O30",
"formula_reduced": "Na3Sr4La3Ti10O30",
"formula_anonymous": "A3B3C4D10E30",
"energy": -426.9473987900001,
"energy_per_atom": -8.538947975800001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -406.33739879000007,
"band_gap": 1.9424,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0034263,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:44.787000Z",
"spacegroup": 1
},
{
"id": "mp-760093",
"created_at": "2022-09-04T14:39:40.862435Z",
"structure_string": "Li2 Ti16 O32\n1.0\n5.014997 -5.963069 0.000000\n5.014997 5.963069 0.000000\n0.000000 0.000000 9.620839\nLi Ti O\n2 16 32\ndirect\n0.158388 0.158388 0.543617 Li\n0.841612 0.841612 0.043617 Li\n0.271879 0.524938 0.634713 Ti\n0.016500 0.765492 0.643679 Ti\n0.367833 0.367833 0.355839 Ti\n0.101516 0.603495 0.363654 Ti\n0.147786 0.147786 0.864325 Ti\n0.396505 0.898484 0.863654 Ti\n0.898484 0.396505 0.863654 Ti\n0.632167 0.632167 0.855839 Ti\n0.234508 0.983500 0.143679 Ti\n0.728121 0.475062 0.134713 Ti\n0.475062 0.728121 0.134713 Ti\n0.983500 0.234508 0.143679 Ti\n0.765492 0.016500 0.643679 Ti\n0.524938 0.271879 0.634713 Ti\n0.852214 0.852214 0.364325 Ti\n0.603495 0.101516 0.363654 Ti\n0.411586 0.664415 0.774147 O\n0.278578 0.779211 0.035034 O\n0.220789 0.721422 0.535034 O\n0.335585 0.588414 0.274147 O\n0.281756 0.281756 0.716596 O\n0.040823 0.539813 0.727849 O\n0.787570 0.787570 0.728317 O\n0.900570 0.651713 0.465320 O\n0.396656 0.153833 0.464713 O\n0.153833 0.396656 0.464713 O\n0.099430 0.348287 0.965320 O\n0.846167 0.603344 0.964713 O\n0.348287 0.099430 0.965320 O\n0.212430 0.212430 0.228317 O\n0.959177 0.460187 0.227849 O\n0.718244 0.718244 0.216596 O\n0.166015 0.916052 0.771585 O\n0.664415 0.411586 0.774147 O\n0.916052 0.166015 0.771585 O\n0.779211 0.278578 0.035034 O\n0.523531 0.523531 0.035141 O\n0.026820 0.026820 0.036370 O\n0.721422 0.220789 0.535034 O\n0.476469 0.476469 0.535141 O\n0.973180 0.973180 0.536370 O\n0.833985 0.083948 0.271585 O\n0.588414 0.335585 0.274147 O\n0.083948 0.833985 0.271585 O\n0.539813 0.040823 0.727849 O\n0.651713 0.900570 0.465320 O\n0.603344 0.846167 0.964713 O\n0.460187 0.959177 0.227849 O\n",
"nsites": 50,
"nelements": 3,
"elements": [
"Li",
"Ti",
"O"
],
"chemical_system": "Li-O-Ti",
"density": 3.7276832514440454,
"density_atomic": 0.08689335170287385,
"volume": 575.418015534396,
"volume_molar": 6.930496570775999,
"formula_full": "Li2 Ti16 O32",
"formula_reduced": "LiTi8O16",
"formula_anonymous": "AB8C16",
"energy": -457.61603879,
"energy_per_atom": -9.1523207758,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -435.63203879,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.7336211,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:40.332000Z",
"spacegroup": 36
},
{
"id": "mp-1202786",
"created_at": "2022-09-04T14:39:38.842549Z",
"structure_string": "Cs4 La2 N10 O34\n1.0\n4.574587 9.430161 0.000000\n-4.574587 9.430161 0.000000\n0.000000 4.039758 10.013306\nCs La N O\n4 2 10 34\ndirect\n0.916385 0.575887 0.206956 Cs\n0.424113 0.083615 0.293044 Cs\n0.083615 0.424113 0.793044 Cs\n0.575887 0.916385 0.706956 Cs\n0.240443 0.759557 0.250000 La\n0.759557 0.240443 0.750000 La\n0.203359 0.470699 0.428587 N\n0.529301 0.796641 0.071413 N\n0.796641 0.529301 0.571413 N\n0.470699 0.203359 0.928587 N\n0.925599 0.862162 0.857928 N\n0.137838 0.074401 0.642072 N\n0.074401 0.137838 0.142072 N\n0.862162 0.925599 0.357928 N\n0.415090 0.584910 0.750000 N\n0.584910 0.415090 0.250000 N\n0.165021 0.585798 0.479150 O\n0.414202 0.834979 0.020850 O\n0.834979 0.414202 0.520850 O\n0.585798 0.165021 0.979150 O\n0.210534 0.345237 0.500440 O\n0.654763 0.789466 0.999560 O\n0.789466 0.654763 0.499560 O\n0.345237 0.210534 0.000440 O\n0.235552 0.484926 0.300801 O\n0.515074 0.764448 0.199199 O\n0.764448 0.515074 0.699199 O\n0.484926 0.235552 0.800801 O\n0.945775 0.944985 0.402595 O\n0.055015 0.054225 0.097405 O\n0.054225 0.055015 0.597405 O\n0.944985 0.945775 0.902595 O\n0.937703 0.838402 0.265250 O\n0.161598 0.062297 0.234750 O\n0.062297 0.161598 0.734750 O\n0.838402 0.937703 0.765250 O\n0.987274 0.712715 0.902167 O\n0.287285 0.012726 0.597833 O\n0.012726 0.287285 0.097833 O\n0.712715 0.987274 0.402167 O\n0.479210 0.502544 0.856299 O\n0.497456 0.520790 0.643701 O\n0.520790 0.497456 0.143701 O\n0.502544 0.479210 0.356299 O\n0.280098 0.719902 0.750000 O\n0.719902 0.280098 0.250000 O\n0.205066 0.702661 0.051159 O\n0.297339 0.794934 0.448841 O\n0.794934 0.297339 0.948841 O\n0.702661 0.205066 0.551159 O\n",
"nsites": 50,
"nelements": 4,
"elements": [
"Cs",
"La",
"N",
"O"
],
"chemical_system": "Cs-La-N-O",
"density": 2.87058119934019,
"density_atomic": 0.05787506897631464,
"volume": 863.9298558842753,
"volume_molar": 10.405414397803241,
"formula_full": "Cs4 La2 N10 O34",
"formula_reduced": "Cs2LaN5O17",
"formula_anonymous": "AB2C5D17",
"energy": -324.20402567,
"energy_per_atom": -6.4840805134,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -300.84602567,
"band_gap": 0.2457999999999999,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 8.0002379,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:42.626000Z",
"spacegroup": 15
},
{
"id": "mp-1208339",
"created_at": "2022-09-04T14:39:38.021915Z",
"structure_string": "Th10 O2 F38\n1.0\n3.661303 -11.871353 0.000000\n3.661303 11.871353 0.000000\n0.000000 0.000000 8.302862\nTh O F\n10 2 38\ndirect\n0.130436 0.130436 0.250000 Th\n0.869564 0.869564 0.750000 Th\n0.822078 0.209507 0.250000 Th\n0.177922 0.790493 0.750000 Th\n0.209507 0.822078 0.250000 Th\n0.790493 0.177922 0.750000 Th\n0.632755 0.367245 0.000000 Th\n0.367245 0.632755 0.000000 Th\n0.367245 0.632755 0.500000 Th\n0.632755 0.367245 0.500000 Th\n0.830124 0.830124 0.250000 O\n0.169876 0.169876 0.750000 O\n0.992674 0.661233 0.012845 F\n0.007326 0.338767 0.987155 F\n0.007326 0.338767 0.512845 F\n0.661233 0.992674 0.487155 F\n0.992674 0.661233 0.487155 F\n0.338767 0.007326 0.512845 F\n0.338767 0.007326 0.987155 F\n0.661233 0.992674 0.012845 F\n0.948378 0.487981 0.250000 F\n0.051622 0.512019 0.750000 F\n0.487981 0.948378 0.250000 F\n0.512019 0.051622 0.750000 F\n0.000000 0.000000 0.000000 F\n0.000000 0.000000 0.500000 F\n0.738039 0.261961 0.000000 F\n0.261961 0.738039 0.000000 F\n0.261961 0.738039 0.500000 F\n0.738039 0.261961 0.500000 F\n0.929700 0.133960 0.250000 F\n0.070300 0.866040 0.750000 F\n0.133960 0.929700 0.250000 F\n0.866040 0.070300 0.750000 F\n0.268589 0.389712 0.084940 F\n0.731411 0.610287 0.915060 F\n0.731411 0.610287 0.584940 F\n0.389713 0.268589 0.415060 F\n0.268589 0.389712 0.415060 F\n0.610287 0.731411 0.584940 F\n0.610287 0.731411 0.915060 F\n0.389713 0.268589 0.084940 F\n0.748772 0.520447 0.250000 F\n0.251228 0.479553 0.750000 F\n0.520447 0.748772 0.250000 F\n0.479553 0.251228 0.750000 F\n0.178731 0.519016 0.250000 F\n0.821269 0.480984 0.750000 F\n0.519016 0.178731 0.250000 F\n0.480984 0.821269 0.750000 F\n",
"nsites": 50,
"nelements": 3,
"elements": [
"Th",
"O",
"F"
],
"chemical_system": "F-O-Th",
"density": 7.073010150516866,
"density_atomic": 0.06927496234982619,
"volume": 721.7614893460197,
"volume_molar": 8.693098567977943,
"formula_full": "Th10 O2 F38",
"formula_reduced": "Th5OF19",
"formula_anonymous": "AB5C19",
"energy": -370.96314548,
"energy_per_atom": -7.4192629096,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -352.03314548,
"band_gap": 0.7837000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9145414,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:26.064000Z",
"spacegroup": 63
}
]
}