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=103",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=band_gap&page=101",
"results": [
{
"id": "mp-2331",
"created_at": "2022-09-04T14:48:07.649117Z",
"structure_string": "B4 Mo2\n1.0\n7.043048 -1.513979 0.000000\n7.043048 1.513979 0.000000\n6.717602 0.000000 2.602016\nB Mo\n4 2\ndirect\n0.667804 0.667804 0.667804 B\n0.332196 0.332196 0.332196 B\n0.818437 0.818437 0.818437 B\n0.181563 0.181563 0.181563 B\n0.924419 0.924419 0.924419 Mo\n0.075581 0.075581 0.075581 Mo\n",
"nsites": 6,
"nelements": 2,
"elements": [
"B",
"Mo"
],
"chemical_system": "B-Mo",
"density": 7.035996278697895,
"density_atomic": 0.10812616319507413,
"volume": 55.49073251748694,
"volume_molar": 5.569550034930259,
"formula_full": "B4 Mo2",
"formula_reduced": "B2Mo",
"formula_anonymous": "AB2",
"energy": -50.99919303,
"energy_per_atom": -8.499865505,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -50.99919303,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0012315,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:25.344000Z",
"spacegroup": 166
},
{
"id": "mp-1190019",
"created_at": "2022-09-04T14:48:06.218684Z",
"structure_string": "Lu4 Zn12\n1.0\n4.337761 0.000000 0.000000\n0.000000 6.606830 0.000000\n0.000000 0.000000 9.969089\nLu Zn\n4 12\ndirect\n0.250000 0.279730 0.664229 Lu\n0.250000 0.779730 0.835771 Lu\n0.750000 0.720270 0.335771 Lu\n0.750000 0.220270 0.164229 Lu\n0.250000 0.536222 0.103174 Zn\n0.250000 0.036222 0.396826 Zn\n0.750000 0.463778 0.896826 Zn\n0.750000 0.963778 0.603174 Zn\n0.250000 0.919283 0.148675 Zn\n0.250000 0.419283 0.351325 Zn\n0.750000 0.080717 0.851325 Zn\n0.750000 0.580717 0.648675 Zn\n0.250000 0.216736 0.957071 Zn\n0.250000 0.716736 0.542929 Zn\n0.750000 0.783264 0.042929 Zn\n0.750000 0.283264 0.457071 Zn\n",
"nsites": 16,
"nelements": 2,
"elements": [
"Lu",
"Zn"
],
"chemical_system": "Lu-Zn",
"density": 8.62970224511157,
"density_atomic": 0.05600228630302145,
"volume": 285.7026213791697,
"volume_molar": 10.753383759039659,
"formula_full": "Lu4 Zn12",
"formula_reduced": "LuZn3",
"formula_anonymous": "AB3",
"energy": -38.65023309,
"energy_per_atom": -2.415639568125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -38.65023309,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0764738,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:31.158000Z",
"spacegroup": 62
},
{
"id": "mp-699352",
"created_at": "2022-09-04T14:48:01.647530Z",
"structure_string": "Li2 Fe4 P6 O24\n1.0\n2.645444 4.004682 0.000000\n-2.645444 4.004682 0.000000\n0.000000 0.298793 19.525197\nLi Fe P O\n2 4 6 24\ndirect\n0.999861 0.999861 0.334433 Li\n0.000139 0.000139 0.665567 Li\n0.005424 0.005424 0.831639 Fe\n0.000000 0.000000 0.000000 Fe\n0.000000 0.000000 0.500000 Fe\n0.994576 0.994576 0.168361 Fe\n0.648855 0.648855 0.754069 P\n0.351145 0.351145 0.245931 P\n0.651276 0.651276 0.082640 P\n0.355788 0.355788 0.579177 P\n0.644212 0.644212 0.420823 P\n0.348724 0.348724 0.917360 P\n0.297824 0.777534 0.757112 O\n0.222466 0.702176 0.242888 O\n0.767601 0.767601 0.815488 O\n0.293197 0.773920 0.424042 O\n0.761197 0.761197 0.017686 O\n0.706803 0.226080 0.575958 O\n0.777534 0.297824 0.757112 O\n0.705647 0.220796 0.917602 O\n0.773920 0.293197 0.424042 O\n0.740066 0.740066 0.351835 O\n0.226080 0.706803 0.575958 O\n0.257291 0.257291 0.315823 O\n0.702176 0.222466 0.242888 O\n0.779204 0.294353 0.082398 O\n0.756333 0.756333 0.147560 O\n0.220796 0.705647 0.917602 O\n0.294353 0.779204 0.082398 O\n0.243667 0.243667 0.852440 O\n0.742709 0.742709 0.684177 O\n0.238803 0.238803 0.982314 O\n0.238814 0.238814 0.516878 O\n0.232399 0.232399 0.184512 O\n0.259934 0.259934 0.648165 O\n0.761186 0.761186 0.483122 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
"Li",
"Fe",
"P",
"O"
],
"chemical_system": "Fe-Li-O-P",
"density": 3.239508530869212,
"density_atomic": 0.08701827550228831,
"volume": 413.706198981768,
"volume_molar": 6.920547120979932,
"formula_full": "Li2 Fe4 P6 O24",
"formula_reduced": "LiFe2(PO4)3",
"formula_anonymous": "AB2C3D12",
"energy": -267.64302354,
"energy_per_atom": -7.434528431666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -242.13102354,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 19.2948037,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:31.073000Z",
"spacegroup": 12
},
{
"id": "mp-16451",
"created_at": "2022-09-04T14:48:10.738353Z",
"structure_string": "Ba2 Pr4 Co2 S10\n1.0\n-3.963362 3.963362 6.764534\n3.963362 -3.963362 6.764534\n3.963362 3.963362 -6.764534\nBa Pr Co S\n2 4 2 10\ndirect\n0.250000 0.250000 0.000000 Ba\n0.750000 0.750000 0.000000 Ba\n0.336784 0.163216 0.500000 Pr\n0.163216 0.663216 0.826432 Pr\n0.836784 0.336784 0.173568 Pr\n0.663216 0.836784 0.500000 Pr\n0.750000 0.250000 0.500000 Co\n0.250000 0.750000 0.500000 Co\n0.490928 0.990928 0.209267 S\n0.218338 0.718338 0.209267 S\n0.509072 0.009072 0.790733 S\n0.009072 0.218338 0.500000 S\n0.718338 0.509072 0.500000 S\n0.990928 0.781662 0.500000 S\n0.281662 0.490928 0.500000 S\n0.781662 0.281662 0.790733 S\n0.500000 0.500000 0.000000 S\n0.000000 0.000000 0.000000 S\n",
"nsites": 18,
"nelements": 4,
"elements": [
"Ba",
"Pr",
"Co",
"S"
],
"chemical_system": "Ba-Co-Pr-S",
"density": 4.988235521253517,
"density_atomic": 0.04234938886922637,
"volume": 425.0356494064992,
"volume_molar": 14.220136159688602,
"formula_full": "Ba2 Pr4 Co2 S10",
"formula_reduced": "BaPr2CoS5",
"formula_anonymous": "ABC2D5",
"energy": -113.38493807,
"energy_per_atom": -6.299163226111111,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -108.35493807,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.0023174,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:27.020000Z",
"spacegroup": 140
},
{
"id": "mp-685609",
"created_at": "2022-09-04T14:48:07.805922Z",
"structure_string": "Cs20 Mo12 N30\n1.0\n10.350831 -6.661547 0.000000\n10.350831 6.661547 0.000000\n6.063619 0.000000 10.712069\nCs Mo N\n20 12 30\ndirect\n0.443508 0.556856 0.174505 Cs\n0.174505 0.443508 0.556856 Cs\n0.556856 0.174505 0.443508 Cs\n0.250000 0.422828 0.077172 Cs\n0.077172 0.250000 0.422828 Cs\n0.422828 0.077172 0.250000 Cs\n0.056492 0.325495 0.943144 Cs\n0.943144 0.056492 0.325495 Cs\n0.325495 0.943144 0.056492 Cs\n0.000000 0.000000 0.000000 Cs\n0.674505 0.056856 0.943508 Cs\n0.056856 0.943508 0.674505 Cs\n0.943508 0.674505 0.056856 Cs\n0.577172 0.922828 0.750000 Cs\n0.922828 0.750000 0.577172 Cs\n0.750000 0.577172 0.922828 Cs\n0.443144 0.825495 0.556492 Cs\n0.825495 0.556492 0.443144 Cs\n0.556492 0.443144 0.825495 Cs\n0.500000 0.500000 0.500000 Cs\n0.253365 0.793587 0.400946 Mo\n0.793587 0.400946 0.253365 Mo\n0.400946 0.253365 0.793587 Mo\n0.706413 0.246635 0.099054 Mo\n0.900946 0.293587 0.753365 Mo\n0.246635 0.099054 0.706413 Mo\n0.753365 0.900946 0.293587 Mo\n0.099054 0.706413 0.246635 Mo\n0.293587 0.753365 0.900946 Mo\n0.599054 0.746635 0.206413 Mo\n0.206413 0.599054 0.746635 Mo\n0.746635 0.206413 0.599054 Mo\n0.427403 0.764194 0.305754 N\n0.305754 0.427403 0.764194 N\n0.764194 0.305754 0.427403 N\n0.106878 0.545599 0.312067 N\n0.250000 0.668009 0.831991 N\n0.545599 0.312067 0.106878 N\n0.954401 0.393122 0.187933 N\n0.831991 0.250000 0.668009 N\n0.312067 0.106878 0.545599 N\n0.393122 0.187933 0.954401 N\n0.668009 0.831991 0.250000 N\n0.187933 0.954401 0.393122 N\n0.805754 0.264194 0.927403 N\n0.072597 0.194246 0.735806 N\n0.735806 0.072597 0.194246 N\n0.264194 0.927403 0.805754 N\n0.927403 0.805754 0.264194 N\n0.194246 0.735806 0.072597 N\n0.812067 0.045599 0.606878 N\n0.331991 0.168009 0.750000 N\n0.606878 0.812067 0.045599 N\n0.687933 0.893122 0.454401 N\n0.168009 0.750000 0.331991 N\n0.045599 0.606878 0.812067 N\n0.454401 0.687933 0.893122 N\n0.750000 0.331991 0.168009 N\n0.893122 0.454401 0.687933 N\n0.235806 0.694246 0.572597 N\n0.694246 0.572597 0.235806 N\n0.572597 0.235806 0.694246 N\n",
"nsites": 62,
"nelements": 3,
"elements": [
"Cs",
"Mo",
"N"
],
"chemical_system": "Cs-Mo-N",
"density": 4.754377923487795,
"density_atomic": 0.04196990809314026,
"volume": 1477.248886569126,
"volume_molar": 14.348710858826692,
"formula_full": "Cs20 Mo12 N30",
"formula_reduced": "Cs10(Mo2N5)3",
"formula_anonymous": "A6B10C15",
"energy": -434.63979996,
"energy_per_atom": -7.010319354193548,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -423.80979996,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0021654,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:29.343000Z",
"spacegroup": 167
},
{
"id": "mp-1100749",
"created_at": "2022-09-04T14:48:07.651177Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n1.472823 9.787595 0.000000\n-1.472823 9.787595 0.000000\n0.000000 0.556171 10.101478\nLi Mn Co O\n9 2 5 16\ndirect\n0.610789 0.610789 0.563334 Li\n0.389211 0.389211 0.436666 Li\n0.118868 0.118868 0.306965 Li\n0.883921 0.883921 0.177940 Li\n0.621575 0.621575 0.058729 Li\n0.378425 0.378425 0.941271 Li\n0.116079 0.116079 0.822060 Li\n0.881132 0.881132 0.693035 Li\n0.000000 0.000000 0.500000 Li\n0.249770 0.249770 0.626579 Mn\n0.750230 0.750230 0.373421 Mn\n0.500817 0.500817 0.262648 Co\n0.251801 0.251801 0.119458 Co\n0.000000 0.000000 0.000000 Co\n0.748199 0.748199 0.880542 Co\n0.499183 0.499183 0.737352 Co\n0.695307 0.695307 0.701046 O\n0.439658 0.439658 0.608537 O\n0.197705 0.197705 0.462738 O\n0.940446 0.940446 0.336155 O\n0.695495 0.695495 0.225655 O\n0.444367 0.444367 0.095809 O\n0.189837 0.189837 0.966292 O\n0.943568 0.943568 0.850784 O\n0.560342 0.560342 0.391463 O\n0.304693 0.304693 0.298954 O\n0.056432 0.056432 0.149216 O\n0.810163 0.810163 0.033708 O\n0.555633 0.555633 0.904191 O\n0.304505 0.304505 0.774345 O\n0.059554 0.059554 0.663845 O\n0.802295 0.802295 0.537262 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.122368479351636,
"density_atomic": 0.10987743492142157,
"volume": 291.23359152754773,
"volume_molar": 5.480780256935112,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -207.34594608,
"energy_per_atom": -6.479560815,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -184.82794608,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 17.8585772,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:32.185000Z",
"spacegroup": 12
},
{
"id": "mp-21113",
"created_at": "2022-09-04T14:48:15.005488Z",
"structure_string": "Y1 Fe2 Ge2\n1.0\n-1.991334 1.991334 5.094202\n1.991334 -1.991334 5.094202\n1.991334 1.991334 -5.094202\nY Fe Ge\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Y\n0.750000 0.250000 0.500000 Fe\n0.250000 0.750000 0.500000 Fe\n0.628043 0.628043 0.000000 Ge\n0.371957 0.371957 0.000000 Ge\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Y",
"Fe",
"Ge"
],
"chemical_system": "Fe-Ge-Y",
"density": 7.107959844950806,
"density_atomic": 0.061879334329809486,
"volume": 80.80242061672149,
"volume_molar": 9.732071014052455,
"formula_full": "Y1 Fe2 Ge2",
"formula_reduced": "Y(FeGe)2",
"formula_anonymous": "AB2C2",
"energy": -34.95128923,
"energy_per_atom": -6.990257846,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -34.95128923,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.7067178,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:38.169000Z",
"spacegroup": 139
},
{
"id": "mp-753578",
"created_at": "2022-09-04T14:48:08.462180Z",
"structure_string": "Sr2 La6 Mn2 O16\n1.0\n2.672629 -6.398601 0.000000\n2.672629 6.398601 0.000000\n0.000000 0.000000 10.886732\nSr La Mn O\n2 6 2 16\ndirect\n0.361887 0.638113 0.750000 Sr\n0.638113 0.361887 0.250000 Sr\n0.133942 0.866058 0.001838 La\n0.634606 0.365394 0.750000 La\n0.866058 0.133942 0.998162 La\n0.365394 0.634606 0.250000 La\n0.133942 0.866058 0.498162 La\n0.866058 0.133942 0.501838 La\n0.999354 0.000646 0.750000 Mn\n0.000646 0.999354 0.250000 Mn\n0.757005 0.752624 0.872304 O\n0.158810 0.841190 0.750000 O\n0.309639 0.690361 0.018620 O\n0.841255 0.158745 0.750000 O\n0.247376 0.242995 0.872304 O\n0.752624 0.757005 0.127696 O\n0.242995 0.247376 0.127696 O\n0.690361 0.309639 0.981380 O\n0.158745 0.841255 0.250000 O\n0.752624 0.757005 0.372304 O\n0.309639 0.690361 0.481380 O\n0.841190 0.158810 0.250000 O\n0.242995 0.247376 0.372304 O\n0.757005 0.752624 0.627696 O\n0.690361 0.309639 0.518620 O\n0.247376 0.242995 0.627696 O\n",
"nsites": 26,
"nelements": 4,
"elements": [
"Sr",
"La",
"Mn",
"O"
],
"chemical_system": "La-Mn-O-Sr",
"density": 6.12992312894919,
"density_atomic": 0.0698267958975279,
"volume": 372.3498932724262,
"volume_molar": 8.624397958682799,
"formula_full": "Sr2 La6 Mn2 O16",
"formula_reduced": "SrLa3MnO8",
"formula_anonymous": "ABC3D8",
"energy": -211.29030651,
"energy_per_atom": -8.126550250384614,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -196.96230651,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.6533376,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:28.735000Z",
"spacegroup": 63
},
{
"id": "mp-31214",
"created_at": "2022-09-04T14:48:03.868980Z",
"structure_string": "Ti24 P8\n1.0\n9.956692 0.000000 0.000000\n0.000000 9.956692 0.000000\n0.000000 0.000000 4.979036\nTi P\n24 8\ndirect\n0.971663 0.860700 0.280900 Ti\n0.360700 0.528337 0.780900 Ti\n0.639300 0.471663 0.780900 Ti\n0.028337 0.139300 0.280900 Ti\n0.528337 0.639300 0.219100 Ti\n0.139300 0.971663 0.719100 Ti\n0.860700 0.028337 0.719100 Ti\n0.471663 0.360700 0.219100 Ti\n0.819047 0.283662 0.009993 Ti\n0.783662 0.680953 0.509993 Ti\n0.216338 0.319047 0.509993 Ti\n0.180953 0.716338 0.009993 Ti\n0.680953 0.216338 0.490007 Ti\n0.716338 0.819047 0.990007 Ti\n0.283662 0.180953 0.990007 Ti\n0.319047 0.783662 0.490007 Ti\n0.916833 0.393078 0.534963 Ti\n0.893078 0.583167 0.034963 Ti\n0.106922 0.416833 0.034963 Ti\n0.083167 0.606922 0.534963 Ti\n0.583167 0.106922 0.965037 Ti\n0.606922 0.916833 0.465037 Ti\n0.393078 0.083167 0.465037 Ti\n0.416833 0.893078 0.965037 Ti\n0.458601 0.293189 0.713935 P\n0.793189 0.041399 0.213935 P\n0.206811 0.958601 0.213935 P\n0.541399 0.706811 0.713935 P\n0.041399 0.206811 0.786065 P\n0.706811 0.458601 0.286065 P\n0.293189 0.541399 0.286065 P\n0.958601 0.793189 0.786065 P\n",
"nsites": 32,
"nelements": 2,
"elements": [
"Ti",
"P"
],
"chemical_system": "P-Ti",
"density": 4.6983474562505165,
"density_atomic": 0.06482978273962967,
"volume": 493.60029677284086,
"volume_molar": 9.289157707324444,
"formula_full": "Ti24 P8",
"formula_reduced": "Ti3P",
"formula_anonymous": "AB3",
"energy": -260.25066834,
"energy_per_atom": -8.132833385625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -260.25066834,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0034513,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:22.896000Z",
"spacegroup": 86
},
{
"id": "mp-1110599",
"created_at": "2022-09-04T14:48:07.027786Z",
"structure_string": "Rb2 Ti1 Ag1 F6\n1.0\n0.000000 4.450885 4.450885\n4.450885 0.000000 4.450885\n4.450885 4.450885 0.000000\nRb Ti Ag F\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Rb\n0.750000 0.750000 0.750000 Rb\n0.000000 0.000000 0.000000 Ti\n0.500000 0.500000 0.500000 Ag\n0.223982 0.223982 0.776018 F\n0.223982 0.776018 0.776018 F\n0.776018 0.776018 0.223982 F\n0.223982 0.776018 0.223982 F\n0.776018 0.223982 0.776018 F\n0.776018 0.223982 0.223982 F\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Rb",
"Ti",
"Ag",
"F"
],
"chemical_system": "Ag-F-Rb-Ti",
"density": 4.149395327338839,
"density_atomic": 0.05670624427563914,
"volume": 176.34742218849388,
"volume_molar": 10.619889990822573,
"formula_full": "Rb2 Ti1 Ag1 F6",
"formula_reduced": "Rb2TiAgF6",
"formula_anonymous": "ABC2D6",
"energy": -53.47527846,
"energy_per_atom": -5.347527846,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -50.70327845999999,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.9994506,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:30.325000Z",
"spacegroup": 225
},
{
"id": "mp-607917",
"created_at": "2022-09-04T14:48:06.290752Z",
"structure_string": "La21 Fe8 Sn7 C12\n1.0\n0.000000 8.233242 8.233242\n8.233242 0.000000 8.233242\n8.233242 8.233242 0.000000\nLa Fe Sn C\n21 8 7 12\ndirect\n0.094225 0.635258 0.635258 La\n0.364742 0.364742 0.364742 La\n0.635258 0.635258 0.635258 La\n0.000000 0.339825 0.660175 La\n0.000000 0.339825 0.000000 La\n0.339825 0.000000 0.000000 La\n0.660175 0.000000 0.339825 La\n0.364742 0.905775 0.364742 La\n0.635258 0.635258 0.094225 La\n0.660175 0.339825 0.000000 La\n0.339825 0.000000 0.660175 La\n0.339825 0.660175 0.000000 La\n0.000000 0.000000 0.660175 La\n0.635258 0.094225 0.635258 La\n0.000000 0.000000 0.339825 La\n0.660175 0.000000 0.000000 La\n0.500000 0.500000 0.500000 La\n0.000000 0.660175 0.339825 La\n0.905775 0.364742 0.364742 La\n0.000000 0.660175 0.000000 La\n0.364742 0.364742 0.905775 La\n0.411516 0.196162 0.196161 Fe\n0.588485 0.803838 0.803838 Fe\n0.803839 0.803838 0.803838 Fe\n0.803838 0.588485 0.803838 Fe\n0.196162 0.196162 0.411515 Fe\n0.196162 0.411515 0.196161 Fe\n0.196162 0.196162 0.196161 Fe\n0.803838 0.803838 0.588484 Fe\n0.289337 0.710663 0.289337 Sn\n0.289337 0.710663 0.710663 Sn\n0.710663 0.289337 0.710663 Sn\n0.710663 0.289337 0.289337 Sn\n0.000000 0.000000 0.000000 Sn\n0.289337 0.289337 0.710663 Sn\n0.710663 0.710663 0.289337 Sn\n0.889896 0.610104 0.610104 C\n0.389896 0.110104 0.110104 C\n0.610104 0.889896 0.610104 C\n0.110104 0.110104 0.389896 C\n0.889896 0.889896 0.610104 C\n0.389896 0.110104 0.389896 C\n0.110104 0.389896 0.110104 C\n0.610104 0.610104 0.889896 C\n0.889896 0.610104 0.889896 C\n0.610104 0.889896 0.889896 C\n0.389896 0.389896 0.110104 C\n0.110104 0.389896 0.389896 C\n",
"nsites": 48,
"nelements": 4,
"elements": [
"La",
"Fe",
"Sn",
"C"
],
"chemical_system": "C-Fe-La-Sn",
"density": 6.454809428813407,
"density_atomic": 0.043002984659441176,
"volume": 1116.2015934506012,
"volume_molar": 14.004006483949613,
"formula_full": "La21 Fe8 Sn7 C12",
"formula_reduced": "La21Fe8Sn7C12",
"formula_anonymous": "A7B8C12D21",
"energy": -331.95337815,
"energy_per_atom": -6.915695378125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -331.95337815,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.8245704,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:25.656000Z",
"spacegroup": 225
},
{
"id": "mp-753676",
"created_at": "2022-09-04T14:48:10.709256Z",
"structure_string": "Ta4 Ti2 O12\n1.0\n3.423848 4.572327 0.000000\n-3.423848 4.572327 0.000000\n0.000000 3.080130 6.807173\nTa Ti O\n4 2 12\ndirect\n0.828805 0.828805 0.671457 Ta\n0.821418 0.821418 0.173192 Ta\n0.171195 0.171195 0.328543 Ta\n0.178582 0.178582 0.826808 Ta\n0.500000 0.500000 0.500000 Ti\n0.500000 0.500000 0.000000 Ti\n0.124770 0.532141 0.171531 O\n0.806435 0.193565 0.500000 O\n0.398261 0.398261 0.805102 O\n0.738837 0.738837 0.466445 O\n0.065659 0.065659 0.129222 O\n0.261163 0.261163 0.533555 O\n0.601739 0.601739 0.194898 O\n0.934341 0.934341 0.870778 O\n0.875230 0.467859 0.828469 O\n0.193565 0.806435 0.500000 O\n0.532141 0.124770 0.171531 O\n0.467859 0.875230 0.828469 O\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Ta",
"Ti",
"O"
],
"chemical_system": "O-Ta-Ti",
"density": 7.880872621870206,
"density_atomic": 0.08445472709034145,
"volume": 213.1319420492041,
"volume_molar": 7.130614197069278,
"formula_full": "Ta4 Ti2 O12",
"formula_reduced": "Ta2TiO6",
"formula_anonymous": "AB2C6",
"energy": -180.73741087,
"energy_per_atom": -10.040967270555555,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -172.49341087,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.3565854,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:24.914000Z",
"spacegroup": 12
}
]
}