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=band_gap&page=53",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=band_gap&page=51",
"results": [
{
"id": "mp-1219439",
"created_at": "2022-09-04T14:39:07.147862Z",
"structure_string": "Sc12 Fe8 Si24\n1.0\n5.070517 0.000000 0.000000\n2.535258 9.216206 0.000000\n0.000000 0.000000 14.428049\nSc Fe Si\n12 8 24\ndirect\n0.534627 0.930747 0.822778 Sc\n0.465373 0.069253 0.177222 Sc\n0.965373 0.069253 0.322778 Sc\n0.034627 0.930747 0.677222 Sc\n0.789201 0.421598 0.819226 Sc\n0.210799 0.578402 0.180774 Sc\n0.710799 0.578402 0.319226 Sc\n0.289201 0.421598 0.680774 Sc\n0.875228 0.249544 0.590048 Sc\n0.124772 0.750456 0.409952 Sc\n0.624772 0.750456 0.090048 Sc\n0.375228 0.249544 0.909952 Sc\n0.955693 0.088614 0.878541 Fe\n0.044307 0.911386 0.121459 Fe\n0.544307 0.911386 0.378541 Fe\n0.455693 0.088614 0.621459 Fe\n0.500000 0.500000 0.500000 Fe\n0.000000 0.500000 0.500000 Fe\n0.500000 0.500000 0.000000 Fe\n0.000000 0.500000 0.000000 Fe\n0.641412 0.717177 0.490257 Si\n0.358588 0.282823 0.509743 Si\n0.858588 0.282823 0.990257 Si\n0.141412 0.717177 0.009743 Si\n0.662020 0.175961 0.750000 Si\n0.837980 0.824039 0.250000 Si\n0.337980 0.824039 0.250000 Si\n0.162020 0.175961 0.750000 Si\n0.248854 0.000000 0.500000 Si\n0.748854 0.000000 0.000000 Si\n0.751146 0.000000 0.500000 Si\n0.251146 0.000000 0.000000 Si\n0.726999 0.546001 0.635274 Si\n0.273001 0.453999 0.364726 Si\n0.773001 0.453999 0.135274 Si\n0.226999 0.546001 0.864726 Si\n0.587392 0.825216 0.643847 Si\n0.412608 0.174784 0.356153 Si\n0.912608 0.174784 0.143847 Si\n0.087392 0.825216 0.856153 Si\n0.663405 0.673190 0.913210 Si\n0.336595 0.326810 0.086790 Si\n0.836595 0.326810 0.413210 Si\n0.163405 0.673190 0.586790 Si\n",
"nsites": 44,
"nelements": 3,
"elements": [
"Sc",
"Fe",
"Si"
],
"chemical_system": "Fe-Sc-Si",
"density": 4.089019472147721,
"density_atomic": 0.06525903556877267,
"volume": 674.2361362915175,
"volume_molar": 9.228056632331961,
"formula_full": "Sc12 Fe8 Si24",
"formula_reduced": "Sc3(FeSi3)2",
"formula_anonymous": "A2B3C6",
"energy": -295.81018257,
"energy_per_atom": -6.722958694772728,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -297.51418257,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.9529178,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:30.992000Z",
"spacegroup": 64
},
{
"id": "mp-1094087",
"created_at": "2022-09-04T14:39:06.285202Z",
"structure_string": "Sr10 Fe10 O29\n1.0\n3.906013 0.000000 0.000000\n0.000000 7.851838 0.000000\n0.000000 0.000000 19.695936\nSr Fe O\n10 10 29\ndirect\n0.000000 0.254295 0.702295 Sr\n0.000000 0.250688 0.900248 Sr\n0.000000 0.250688 0.099752 Sr\n0.000000 0.254295 0.297705 Sr\n0.000000 0.266657 0.500000 Sr\n0.000000 0.745705 0.702295 Sr\n0.000000 0.749312 0.900248 Sr\n0.000000 0.749312 0.099752 Sr\n0.000000 0.745705 0.297705 Sr\n0.000000 0.733343 0.500000 Sr\n0.500000 0.000000 0.606344 Fe\n0.500000 0.000000 0.801466 Fe\n0.500000 0.000000 0.000000 Fe\n0.500000 0.000000 0.198534 Fe\n0.500000 0.000000 0.393656 Fe\n0.500000 0.500000 0.600172 Fe\n0.500000 0.500000 0.800350 Fe\n0.500000 0.500000 0.000000 Fe\n0.500000 0.500000 0.199650 Fe\n0.500000 0.500000 0.399828 Fe\n0.500000 0.240069 0.593371 O\n0.500000 0.250564 0.798826 O\n0.500000 0.248660 0.000000 O\n0.500000 0.250564 0.201174 O\n0.500000 0.240069 0.406629 O\n0.500000 0.759931 0.593371 O\n0.500000 0.749436 0.798826 O\n0.500000 0.751340 0.000000 O\n0.500000 0.749436 0.201174 O\n0.500000 0.759931 0.406629 O\n0.500000 0.000000 0.701596 O\n0.500000 0.000000 0.898949 O\n0.500000 0.000000 0.101051 O\n0.500000 0.000000 0.298404 O\n0.500000 0.500000 0.698108 O\n0.500000 0.500000 0.900762 O\n0.500000 0.500000 0.099238 O\n0.500000 0.500000 0.301892 O\n0.500000 0.500000 0.500000 O\n0.000000 0.000000 0.586903 O\n0.000000 0.000000 0.799124 O\n0.000000 0.000000 0.000000 O\n0.000000 0.000000 0.200876 O\n0.000000 0.000000 0.413097 O\n0.000000 0.500000 0.600077 O\n0.000000 0.500000 0.798667 O\n0.000000 0.500000 0.000000 O\n0.000000 0.500000 0.201333 O\n0.000000 0.500000 0.399923 O\n",
"nsites": 49,
"nelements": 3,
"elements": [
"Sr",
"Fe",
"O"
],
"chemical_system": "Fe-O-Sr",
"density": 5.219253506192597,
"density_atomic": 0.08111747818280303,
"volume": 604.0621712817009,
"volume_molar": 7.423974333162516,
"formula_full": "Sr10 Fe10 O29",
"formula_reduced": "Sr10Fe10O29",
"formula_anonymous": "A10B10C29",
"energy": -355.37529238,
"energy_per_atom": -7.2525569873469395,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -312.89229238,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 43.3611615,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:29.967000Z",
"spacegroup": 47
},
{
"id": "mp-12062",
"created_at": "2022-09-04T14:39:06.286378Z",
"structure_string": "Ag1 B2\n1.0\n1.513402 -2.621289 0.000000\n1.513402 2.621289 0.000000\n0.000000 0.000000 4.063922\nAg B\n1 2\ndirect\n0.000000 0.000000 0.000000 Ag\n0.666667 0.333333 0.500000 B\n0.333333 0.666667 0.500000 B\n",
"nsites": 3,
"nelements": 2,
"elements": [
"Ag",
"B"
],
"chemical_system": "Ag-B",
"density": 6.668703845978472,
"density_atomic": 0.09304149640925903,
"volume": 32.243677453380414,
"volume_molar": 6.472532141476506,
"formula_full": "Ag1 B2",
"formula_reduced": "AgB2",
"formula_anonymous": "AB2",
"energy": -14.619873950000002,
"energy_per_atom": -4.873291316666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -14.619873950000002,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0006201,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:38.030000Z",
"spacegroup": 191
},
{
"id": "mp-978911",
"created_at": "2022-09-04T14:39:05.523888Z",
"structure_string": "Tb1 Y1 Hg2\n1.0\n0.000000 3.741292 3.741292\n3.741292 0.000000 3.741292\n3.741292 3.741292 0.000000\nTb Y Hg\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Tb\n0.000000 0.000000 0.000000 Y\n0.250000 0.250000 0.250000 Hg\n0.750000 0.750000 0.750000 Hg\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Tb",
"Y",
"Hg"
],
"chemical_system": "Hg-Tb-Y",
"density": 10.289789191829186,
"density_atomic": 0.03819136491039681,
"volume": 104.73571733779754,
"volume_molar": 15.768330810194731,
"formula_full": "Tb1 Y1 Hg2",
"formula_reduced": "TbYHg2",
"formula_anonymous": "ABC2",
"energy": -13.68415325,
"energy_per_atom": -3.4210383125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -13.68415325,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004992,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:29.540000Z",
"spacegroup": 225
},
{
"id": "mp-541376",
"created_at": "2022-09-04T14:39:06.293935Z",
"structure_string": "Ba6 Co25 S27\n1.0\n9.986233 0.000000 0.000000\n0.000000 9.986233 0.000000\n0.000000 0.000000 9.986233\nBa Co S\n6 25 27\ndirect\n0.500000 0.500000 0.194312 Ba\n0.500000 0.805688 0.500000 Ba\n0.500000 0.194312 0.500000 Ba\n0.194312 0.500000 0.500000 Ba\n0.805688 0.500000 0.500000 Ba\n0.500000 0.500000 0.805688 Ba\n0.129049 0.369530 0.129049 Co\n0.129049 0.870951 0.369530 Co\n0.129049 0.129049 0.630470 Co\n0.129049 0.369530 0.870951 Co\n0.870951 0.369530 0.129049 Co\n0.630470 0.129049 0.129049 Co\n0.369530 0.870951 0.129049 Co\n0.129049 0.129049 0.369530 Co\n0.369530 0.129049 0.129049 Co\n0.630470 0.870951 0.129049 Co\n0.129049 0.870951 0.630470 Co\n0.630470 0.129049 0.870951 Co\n0.870951 0.870951 0.369530 Co\n0.870951 0.129049 0.630470 Co\n0.369530 0.870951 0.870951 Co\n0.129049 0.630470 0.870951 Co\n0.870951 0.369530 0.870951 Co\n0.870951 0.630470 0.129049 Co\n0.369530 0.129049 0.870951 Co\n0.630470 0.870951 0.870951 Co\n0.129049 0.630470 0.129049 Co\n0.870951 0.630470 0.870951 Co\n0.870951 0.129049 0.369530 Co\n0.870951 0.870951 0.630470 Co\n0.000000 0.000000 0.000000 Co\n0.500000 0.500000 0.500000 S\n0.000000 0.239031 0.000000 S\n0.000000 0.000000 0.239031 S\n0.000000 0.000000 0.760969 S\n0.760969 0.000000 0.000000 S\n0.239031 0.000000 0.000000 S\n0.000000 0.760969 0.000000 S\n0.261176 0.261176 0.261176 S\n0.261176 0.738824 0.261176 S\n0.261176 0.261176 0.738824 S\n0.738824 0.261176 0.261176 S\n0.738824 0.738824 0.261176 S\n0.261176 0.738824 0.738824 S\n0.738824 0.261176 0.738824 S\n0.738824 0.738824 0.738824 S\n0.000000 0.500000 0.244437 S\n0.000000 0.755563 0.500000 S\n0.000000 0.244437 0.500000 S\n0.244437 0.500000 0.000000 S\n0.755563 0.500000 0.000000 S\n0.500000 0.000000 0.244437 S\n0.244437 0.000000 0.500000 S\n0.500000 0.244437 0.000000 S\n0.500000 0.755563 0.000000 S\n0.755563 0.000000 0.500000 S\n0.000000 0.500000 0.755563 S\n0.500000 0.000000 0.755563 S\n",
"nsites": 58,
"nelements": 3,
"elements": [
"Ba",
"Co",
"S"
],
"chemical_system": "Ba-Co-S",
"density": 5.274115555703348,
"density_atomic": 0.05824020688190976,
"volume": 995.8755832994066,
"volume_molar": 10.340177486338158,
"formula_full": "Ba6 Co25 S27",
"formula_reduced": "Ba6Co25S27",
"formula_anonymous": "A6B25C27",
"energy": -356.18051597000004,
"energy_per_atom": -6.141043378793104,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -342.59951597,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.0649093,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:44.665000Z",
"spacegroup": 221
},
{
"id": "mp-795937",
"created_at": "2022-09-04T14:39:07.170081Z",
"structure_string": "Li8 Mo2 O10\n1.0\n5.134602 0.000000 0.000000\n-1.022516 5.078603 0.000000\n-1.600848 -2.843423 7.099979\nLi Mo O\n8 2 10\ndirect\n0.826676 0.210190 0.297971 Li\n0.173324 0.789810 0.702029 Li\n0.000000 0.000000 0.500000 Li\n0.500000 0.000000 0.000000 Li\n0.412701 0.597713 0.902376 Li\n0.587299 0.402287 0.097624 Li\n0.086248 0.393927 0.609993 Li\n0.913752 0.606073 0.390007 Li\n0.327433 0.213671 0.782715 Mo\n0.672567 0.786329 0.217285 Mo\n0.884455 0.918916 0.844953 O\n0.115545 0.081084 0.155047 O\n0.379075 0.896889 0.335770 O\n0.620925 0.103111 0.664230 O\n0.048206 0.739708 0.042041 O\n0.951794 0.260292 0.957959 O\n0.720337 0.486913 0.751096 O\n0.279663 0.513087 0.248904 O\n0.478140 0.333427 0.427248 O\n0.521860 0.666573 0.572752 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Li",
"Mo",
"O"
],
"chemical_system": "Li-Mo-O",
"density": 3.653962950205001,
"density_atomic": 0.10802440452213653,
"volume": 185.14334875043508,
"volume_molar": 5.5747965347644515,
"formula_full": "Li8 Mo2 O10",
"formula_reduced": "Li4MoO5",
"formula_anonymous": "AB4C5",
"energy": -64.95355925,
"energy_per_atom": -3.2476779625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -53.89955925000001,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.4069219,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:31.029000Z",
"spacegroup": 2
},
{
"id": "mp-1015065",
"created_at": "2022-09-04T14:39:08.138875Z",
"structure_string": "Cr12 N16\n1.0\n3.835934 -6.644032 0.000000\n3.835934 6.644032 0.000000\n0.000000 0.000000 6.655438\nCr N\n12 16\ndirect\n0.463940 0.099942 0.269947 Cr\n0.636002 0.536060 0.269947 Cr\n0.900058 0.363998 0.269947 Cr\n0.363998 0.900058 0.769947 Cr\n0.099942 0.463940 0.769947 Cr\n0.536060 0.636002 0.769947 Cr\n0.196457 0.241449 0.515060 Cr\n0.044992 0.803543 0.515060 Cr\n0.758551 0.955008 0.515060 Cr\n0.955008 0.758551 0.015060 Cr\n0.241449 0.196457 0.015060 Cr\n0.803543 0.044992 0.015060 Cr\n0.000000 0.000000 0.363147 N\n0.000000 0.000000 0.863147 N\n0.000000 0.000000 0.669071 N\n0.000000 0.000000 0.169071 N\n0.322709 0.954491 0.502262 N\n0.631782 0.677291 0.502262 N\n0.045509 0.368218 0.502262 N\n0.368218 0.045509 0.002262 N\n0.954491 0.322709 0.002262 N\n0.677291 0.631782 0.002262 N\n0.383340 0.303417 0.285325 N\n0.920077 0.616660 0.285325 N\n0.696583 0.079923 0.285325 N\n0.079923 0.696583 0.785325 N\n0.303417 0.383340 0.785325 N\n0.616660 0.920077 0.785325 N\n",
"nsites": 28,
"nelements": 2,
"elements": [
"Cr",
"N"
],
"chemical_system": "Cr-N",
"density": 4.1511306513922515,
"density_atomic": 0.0825369757773458,
"volume": 339.24189414855266,
"volume_molar": 7.2962944223271595,
"formula_full": "Cr12 N16",
"formula_reduced": "Cr3N4",
"formula_anonymous": "A3B4",
"energy": -258.36507814,
"energy_per_atom": -9.227324219285714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -252.58907814,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 23.9977119,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:26.439000Z",
"spacegroup": 159
},
{
"id": "mp-1358627",
"created_at": "2022-09-04T14:39:08.244752Z",
"structure_string": "Ba4 Ce1 Eu3 Tl2 Cu4 O18\n1.0\n-3.882462 0.000000 0.000000\n-0.001526 -7.748122 0.000000\n1.941688 1.931255 15.694259\nBa Ce Eu Tl Cu O\n4 1 3 2 4 18\ndirect\n0.584825 0.707362 0.830239 Ba\n0.584842 0.207718 0.830144 Ba\n0.415387 0.292313 0.169180 Ba\n0.415033 0.792372 0.169771 Ba\n0.290213 0.354809 0.419562 Ce\n0.708327 0.144598 0.583568 Eu\n0.708270 0.647277 0.583548 Eu\n0.291162 0.854417 0.417489 Eu\n0.052155 0.999866 0.000088 Tl\n0.947094 0.500010 0.999919 Tl\n0.150058 0.424773 0.698684 Cu\n0.150774 0.925209 0.700579 Cu\n0.848398 0.575735 0.300990 Cu\n0.849933 0.074592 0.301164 Cu\n0.656317 0.421543 0.685870 O\n0.656730 0.922242 0.689122 O\n0.156301 0.672716 0.687795 O\n0.156282 0.171409 0.687879 O\n0.342255 0.572651 0.312920 O\n0.344180 0.083834 0.312946 O\n0.842198 0.328641 0.315089 O\n0.843826 0.827846 0.311905 O\n0.500206 0.250342 0.999905 O\n0.500313 0.749754 0.000216 O\n0.057586 0.466331 0.865152 O\n0.077106 0.966230 0.865599 O\n0.922798 0.533523 0.134781 O\n0.942637 0.033913 0.134771 O\n0.752905 0.373741 0.494495 O\n0.749444 0.875294 0.500951 O\n0.251309 0.616618 0.497848 O\n0.251137 0.132321 0.497833 O\n",
"nsites": 32,
"nelements": 6,
"elements": [
"Ba",
"Ce",
"Eu",
"Tl",
"Cu",
"O"
],
"chemical_system": "Ba-Ce-Cu-Eu-O-Tl",
"density": 7.3730791344182265,
"density_atomic": 0.06778061402228458,
"volume": 472.1113914589088,
"volume_molar": 8.884753918015658,
"formula_full": "Ba4 Ce1 Eu3 Tl2 Cu4 O18",
"formula_reduced": "Ba4CeEu3Tl2(Cu2O9)2",
"formula_anonymous": "AB2C3D4E4F18",
"energy": -224.29722887000003,
"energy_per_atom": -7.009288402187501,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -211.93122887,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 17.1083948,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:34.780000Z",
"spacegroup": 1
},
{
"id": "mp-867338",
"created_at": "2022-09-04T14:39:07.176916Z",
"structure_string": "Ac1 Cd1 Ag2\n1.0\n0.000000 3.730650 3.730650\n3.730650 0.000000 3.730650\n3.730650 3.730650 0.000000\nAc Cd Ag\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Ac\n0.000000 0.000000 0.000000 Cd\n0.750000 0.750000 0.750000 Ag\n0.250000 0.250000 0.250000 Ag\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Ac",
"Cd",
"Ag"
],
"chemical_system": "Ac-Ag-Cd",
"density": 8.877156825726576,
"density_atomic": 0.03851913057439856,
"volume": 103.84450376609924,
"volume_molar": 15.634155470794994,
"formula_full": "Ac1 Cd1 Ag2",
"formula_reduced": "AcCdAg2",
"formula_anonymous": "ABC2",
"energy": -11.64553392,
"energy_per_atom": -2.91138348,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -11.64553392,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0688008,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:29.934000Z",
"spacegroup": 225
},
{
"id": "mp-1228536",
"created_at": "2022-09-04T14:39:07.159609Z",
"structure_string": "Ba6 Ti3 Fe3 O18\n1.0\n2.881170 -4.990332 0.000000\n2.881170 4.990332 0.000000\n0.000000 0.000000 14.197837\nBa Ti Fe O\n6 3 3 18\ndirect\n0.666667 0.333333 0.591114 Ba\n0.333333 0.666667 0.408106 Ba\n0.333333 0.666667 0.090510 Ba\n0.666667 0.333333 0.906040 Ba\n0.000000 0.000000 0.746761 Ba\n0.000000 0.000000 0.251739 Ba\n0.666667 0.333333 0.149645 Ti\n0.000000 0.000000 0.499727 Ti\n0.000000 0.000000 0.994060 Ti\n0.666667 0.333333 0.344740 Fe\n0.333333 0.666667 0.655161 Fe\n0.333333 0.666667 0.846227 Fe\n0.163881 0.327761 0.580152 O\n0.163881 0.836119 0.580152 O\n0.672239 0.836119 0.580152 O\n0.834547 0.669095 0.419879 O\n0.834547 0.165453 0.419879 O\n0.330905 0.165453 0.419879 O\n0.832563 0.665126 0.082948 O\n0.832563 0.167437 0.082948 O\n0.334874 0.167437 0.082948 O\n0.162660 0.325321 0.922541 O\n0.162660 0.837340 0.922541 O\n0.674679 0.837340 0.922541 O\n0.484305 0.968609 0.747751 O\n0.484305 0.515695 0.747751 O\n0.031391 0.515695 0.747751 O\n0.517849 0.035699 0.252503 O\n0.517849 0.482151 0.252503 O\n0.964301 0.482151 0.252503 O\n",
"nsites": 30,
"nelements": 4,
"elements": [
"Ba",
"Ti",
"Fe",
"O"
],
"chemical_system": "Ba-Fe-O-Ti",
"density": 5.788021086364911,
"density_atomic": 0.07348027102481816,
"volume": 408.2728544899817,
"volume_molar": 8.195588660752225,
"formula_full": "Ba6 Ti3 Fe3 O18",
"formula_reduced": "Ba2TiFeO6",
"formula_anonymous": "ABC2D6",
"energy": -234.18156326,
"energy_per_atom": -7.806052108666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -215.04756326,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.0139767,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:27.919000Z",
"spacegroup": 156
},
{
"id": "mp-1804",
"created_at": "2022-09-04T14:39:07.163603Z",
"structure_string": "Fe6 N2\n1.0\n2.329385 -4.034613 0.000000\n2.329385 4.034613 0.000000\n0.000000 0.000000 4.322224\nFe N\n6 2\ndirect\n0.673179 0.673179 0.000000 Fe\n0.000000 0.673179 0.500000 Fe\n0.673179 0.000000 0.500000 Fe\n0.326821 0.326821 0.500000 Fe\n0.000000 0.326821 0.000000 Fe\n0.326821 0.000000 0.000000 Fe\n0.666667 0.333333 0.250000 N\n0.333333 0.666667 0.750000 N\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Fe",
"N"
],
"chemical_system": "Fe-N",
"density": 7.421215908097189,
"density_atomic": 0.09847127535845915,
"volume": 81.24196595279257,
"volume_molar": 6.115631932335554,
"formula_full": "Fe6 N2",
"formula_reduced": "Fe3N",
"formula_anonymous": "AB3",
"energy": -68.75887598999999,
"energy_per_atom": -8.594859498749999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -68.03687599,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.3569911,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:23.868000Z",
"spacegroup": 182
},
{
"id": "mp-20083",
"created_at": "2022-09-04T14:39:09.255767Z",
"structure_string": "Sc4 Cu4 Si4\n1.0\n3.975532 0.000000 0.000000\n0.000000 6.557102 0.000000\n0.000000 0.000000 7.237398\nSc Cu Si\n4 4 4\ndirect\n0.750000 0.990762 0.194680 Sc\n0.250000 0.509238 0.694680 Sc\n0.750000 0.490762 0.305320 Sc\n0.250000 0.009238 0.805320 Sc\n0.250000 0.657408 0.066331 Cu\n0.250000 0.157408 0.433669 Cu\n0.750000 0.842592 0.566331 Cu\n0.750000 0.342592 0.933669 Cu\n0.250000 0.271304 0.109216 Si\n0.250000 0.771304 0.390784 Si\n0.750000 0.728696 0.890784 Si\n0.750000 0.228696 0.609216 Si\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Sc",
"Cu",
"Si"
],
"chemical_system": "Cu-Sc-Si",
"density": 4.808726932505082,
"density_atomic": 0.06360504979907558,
"volume": 188.6642654617402,
"volume_molar": 9.468023024938383,
"formula_full": "Sc4 Cu4 Si4",
"formula_reduced": "ScCuSi",
"formula_anonymous": "ABC",
"energy": -71.05741144,
"energy_per_atom": -5.921450953333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -71.34141144,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001814,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:42.404000Z",
"spacegroup": 62
}
]
}