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=formula_reduced&page=10225",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=formula_reduced&page=10223",
"results": [
{
"id": "mp-1040356",
"created_at": "2022-09-04T14:43:14.168107Z",
"structure_string": "Sr1 Mg30 Ti1 O32\n1.0\n8.614781 0.000000 0.000000\n0.000000 8.614781 0.000000\n0.000000 0.000000 8.636158\nSr Mg Ti O\n1 30 1 32\ndirect\n0.500000 0.500000 0.000000 Sr\n0.000000 0.500000 0.000000 Mg\n0.500000 0.000000 0.000000 Mg\n0.000000 0.000000 0.500000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.000000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.247182 0.247182 0.000000 Mg\n0.247182 0.752818 0.000000 Mg\n0.752818 0.247182 0.000000 Mg\n0.752818 0.752818 0.000000 Mg\n0.249772 0.249772 0.500000 Mg\n0.249772 0.750228 0.500000 Mg\n0.750228 0.249772 0.500000 Mg\n0.750228 0.750228 0.500000 Mg\n0.000000 0.249742 0.251414 Mg\n0.000000 0.750258 0.251414 Mg\n0.500000 0.245046 0.255237 Mg\n0.500000 0.754954 0.255237 Mg\n0.000000 0.249742 0.748586 Mg\n0.000000 0.750258 0.748586 Mg\n0.500000 0.245046 0.744763 Mg\n0.500000 0.754954 0.744763 Mg\n0.249742 0.000000 0.251414 Mg\n0.245046 0.500000 0.255237 Mg\n0.750258 0.000000 0.251414 Mg\n0.754954 0.500000 0.255237 Mg\n0.249742 0.000000 0.748586 Mg\n0.245046 0.500000 0.744763 Mg\n0.750258 0.000000 0.748586 Mg\n0.754954 0.500000 0.744763 Mg\n0.000000 0.000000 0.000000 Ti\n0.000000 0.000000 0.258832 O\n0.000000 0.500000 0.253260 O\n0.500000 0.000000 0.253260 O\n0.500000 0.500000 0.269746 O\n0.000000 0.000000 0.741168 O\n0.000000 0.500000 0.746740 O\n0.500000 0.000000 0.746740 O\n0.500000 0.500000 0.730254 O\n0.250333 0.250333 0.248894 O\n0.250333 0.749667 0.248894 O\n0.749667 0.250333 0.248894 O\n0.749667 0.749667 0.248894 O\n0.250333 0.250333 0.751106 O\n0.250333 0.749667 0.751106 O\n0.749667 0.250333 0.751106 O\n0.749667 0.749667 0.751106 O\n0.000000 0.248930 0.000000 O\n0.000000 0.751070 0.000000 O\n0.500000 0.230141 0.000000 O\n0.500000 0.769859 0.000000 O\n0.000000 0.250548 0.500000 O\n0.000000 0.749452 0.500000 O\n0.500000 0.246635 0.500000 O\n0.500000 0.753365 0.500000 O\n0.248930 0.000000 0.000000 O\n0.230141 0.500000 0.000000 O\n0.751070 0.000000 0.000000 O\n0.769859 0.500000 0.000000 O\n0.250548 0.000000 0.500000 O\n0.246635 0.500000 0.500000 O\n0.749452 0.000000 0.500000 O\n0.753365 0.500000 0.500000 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Sr",
"Mg",
"Ti",
"O"
],
"chemical_system": "Mg-O-Sr-Ti",
"density": 3.566591875544031,
"density_atomic": 0.09985525192155359,
"volume": 640.9277305742364,
"volume_molar": 6.030870328914699,
"formula_full": "Sr1 Mg30 Ti1 O32",
"formula_reduced": "SrMg30TiO32",
"formula_anonymous": "ABC30D32",
"energy": -406.8716499,
"energy_per_atom": -6.3573695296875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -384.8876499,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9731019,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:09.269000Z",
"spacegroup": 123
},
{
"id": "mp-1036758",
"created_at": "2022-09-04T14:47:24.529076Z",
"structure_string": "Sr1 Mg30 V1 O32\n1.0\n8.614188 0.000000 0.000000\n0.000000 8.614188 0.000000\n0.000000 0.000000 8.608076\nSr Mg V O\n1 30 1 32\ndirect\n0.500000 0.500000 0.000000 Sr\n0.500000 0.000000 0.000000 Mg\n0.000000 0.500000 0.000000 Mg\n0.000000 0.000000 0.500000 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.245117 0.245117 0.000000 Mg\n0.754883 0.245117 0.000000 Mg\n0.245117 0.754883 0.000000 Mg\n0.754883 0.754883 0.000000 Mg\n0.249384 0.249384 0.500000 Mg\n0.750616 0.249384 0.500000 Mg\n0.249384 0.750616 0.500000 Mg\n0.750616 0.750616 0.500000 Mg\n0.249834 0.000000 0.250779 Mg\n0.750166 0.000000 0.250779 Mg\n0.244674 0.500000 0.255119 Mg\n0.755326 0.500000 0.255119 Mg\n0.249834 0.000000 0.749221 Mg\n0.750166 0.000000 0.749221 Mg\n0.244674 0.500000 0.744881 Mg\n0.755326 0.500000 0.744881 Mg\n0.000000 0.249834 0.250779 Mg\n0.500000 0.244674 0.255119 Mg\n0.000000 0.750166 0.250779 Mg\n0.500000 0.755326 0.255119 Mg\n0.000000 0.249834 0.749221 Mg\n0.500000 0.244674 0.744881 Mg\n0.000000 0.750166 0.749221 Mg\n0.500000 0.755326 0.744881 Mg\n0.000000 0.000000 0.000000 V\n0.000000 0.000000 0.254702 O\n0.500000 0.000000 0.254207 O\n0.000000 0.500000 0.254207 O\n0.500000 0.500000 0.270209 O\n0.000000 0.000000 0.745298 O\n0.500000 0.000000 0.745793 O\n0.000000 0.500000 0.745793 O\n0.500000 0.500000 0.729791 O\n0.249937 0.249937 0.249630 O\n0.750063 0.249937 0.249630 O\n0.249937 0.750063 0.249630 O\n0.750063 0.750063 0.249630 O\n0.249937 0.249937 0.750370 O\n0.750063 0.249937 0.750370 O\n0.249937 0.750063 0.750370 O\n0.750063 0.750063 0.750370 O\n0.251396 0.000000 0.000000 O\n0.748604 0.000000 0.000000 O\n0.230060 0.500000 0.000000 O\n0.769940 0.500000 0.000000 O\n0.249158 0.000000 0.500000 O\n0.750842 0.000000 0.500000 O\n0.246235 0.500000 0.500000 O\n0.753765 0.500000 0.500000 O\n0.000000 0.251396 0.000000 O\n0.500000 0.230060 0.000000 O\n0.000000 0.748604 0.000000 O\n0.500000 0.769940 0.000000 O\n0.000000 0.249158 0.500000 O\n0.500000 0.246235 0.500000 O\n0.000000 0.750842 0.500000 O\n0.500000 0.753765 0.500000 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Sr",
"Mg",
"V",
"O"
],
"chemical_system": "Mg-O-Sr-V",
"density": 3.5867123960284784,
"density_atomic": 0.10019480162403054,
"volume": 638.7556935354055,
"volume_molar": 6.010432340190054,
"formula_full": "Sr1 Mg30 V1 O32",
"formula_reduced": "SrMg30VO32",
"formula_anonymous": "ABC30D32",
"energy": -408.17715967,
"energy_per_atom": -6.37776811984375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -384.49315967,
"band_gap": 1.8598,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.0058845,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:12.278000Z",
"spacegroup": 123
},
{
"id": "mp-1036766",
"created_at": "2022-09-04T14:45:36.390913Z",
"structure_string": "Sr1 Mg30 V1 O32\n1.0\n8.596526 0.000000 0.000000\n0.000000 8.596526 0.000000\n0.000000 0.000000 8.637798\nSr Mg V O\n1 30 1 32\ndirect\n0.000000 0.000000 0.500000 Sr\n0.000000 0.500000 0.000000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.000000 0.255376 0.245659 Mg\n0.000000 0.255376 0.754341 Mg\n0.000000 0.744624 0.245659 Mg\n0.000000 0.744624 0.754341 Mg\n0.500000 0.250544 0.249338 Mg\n0.500000 0.250544 0.750662 Mg\n0.500000 0.749456 0.249338 Mg\n0.500000 0.749456 0.750662 Mg\n0.255376 0.000000 0.245659 Mg\n0.255376 0.000000 0.754341 Mg\n0.250544 0.500000 0.249338 Mg\n0.250544 0.500000 0.750662 Mg\n0.744624 0.000000 0.245659 Mg\n0.744624 0.000000 0.754341 Mg\n0.749456 0.500000 0.249338 Mg\n0.749456 0.500000 0.750662 Mg\n0.250840 0.250840 0.000000 Mg\n0.255101 0.255101 0.500000 Mg\n0.250840 0.749160 0.000000 Mg\n0.255101 0.744899 0.500000 Mg\n0.749160 0.250840 0.000000 Mg\n0.744899 0.255101 0.500000 Mg\n0.749160 0.749160 0.000000 Mg\n0.744899 0.744899 0.500000 Mg\n0.000000 0.000000 0.000000 V\n0.256767 0.000000 0.000000 O\n0.270707 0.000000 0.500000 O\n0.251180 0.500000 0.000000 O\n0.253883 0.500000 0.500000 O\n0.743233 0.000000 0.000000 O\n0.729293 0.000000 0.500000 O\n0.748820 0.500000 0.000000 O\n0.746117 0.500000 0.500000 O\n0.249695 0.249695 0.249892 O\n0.249695 0.249695 0.750108 O\n0.249695 0.750305 0.249892 O\n0.249695 0.750305 0.750108 O\n0.750305 0.249695 0.249892 O\n0.750305 0.249695 0.750108 O\n0.750305 0.750305 0.249892 O\n0.750305 0.750305 0.750108 O\n0.000000 0.000000 0.236585 O\n0.000000 0.000000 0.763415 O\n0.000000 0.500000 0.246155 O\n0.000000 0.500000 0.753845 O\n0.500000 0.000000 0.246155 O\n0.500000 0.000000 0.753845 O\n0.500000 0.500000 0.248914 O\n0.500000 0.500000 0.751086 O\n0.000000 0.256767 0.000000 O\n0.000000 0.270707 0.500000 O\n0.000000 0.743233 0.000000 O\n0.000000 0.729293 0.500000 O\n0.500000 0.251180 0.000000 O\n0.500000 0.253883 0.500000 O\n0.500000 0.748820 0.000000 O\n0.500000 0.746117 0.500000 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Sr",
"Mg",
"V",
"O"
],
"chemical_system": "Mg-O-Sr-V",
"density": 3.58907333527203,
"density_atomic": 0.10026075445577026,
"volume": 638.3355117104511,
"volume_molar": 6.006478599417132,
"formula_full": "Sr1 Mg30 V1 O32",
"formula_reduced": "SrMg30VO32",
"formula_anonymous": "ABC30D32",
"energy": -408.0274897700001,
"energy_per_atom": -6.375429527656252,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -384.34348977,
"band_gap": 1.471,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.004982,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:08.176000Z",
"spacegroup": 123
},
{
"id": "mp-1037598",
"created_at": "2022-09-04T14:40:05.126022Z",
"structure_string": "Sr1 Mg30 Zn1 O32\n1.0\n8.616949 0.000000 0.000000\n0.000000 8.616949 0.000000\n0.000000 0.000000 8.587603\nSr Mg Zn O\n1 30 1 32\ndirect\n0.000000 0.000000 0.500000 Sr\n0.500000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.500000 0.000000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.255681 0.000000 0.244814 Mg\n0.255681 0.000000 0.755186 Mg\n0.744319 0.000000 0.244814 Mg\n0.744319 0.000000 0.755186 Mg\n0.250243 0.500000 0.249516 Mg\n0.250243 0.500000 0.750484 Mg\n0.749757 0.500000 0.249516 Mg\n0.749757 0.500000 0.750484 Mg\n0.000000 0.255681 0.244814 Mg\n0.000000 0.255681 0.755186 Mg\n0.500000 0.250243 0.249516 Mg\n0.500000 0.250243 0.750484 Mg\n0.000000 0.744319 0.244814 Mg\n0.000000 0.744319 0.755186 Mg\n0.500000 0.749757 0.249516 Mg\n0.500000 0.749757 0.750484 Mg\n0.250013 0.250013 0.000000 Mg\n0.254880 0.254880 0.500000 Mg\n0.749987 0.250013 0.000000 Mg\n0.745120 0.254880 0.500000 Mg\n0.250013 0.749987 0.000000 Mg\n0.254880 0.745120 0.500000 Mg\n0.749987 0.749987 0.000000 Mg\n0.745120 0.745120 0.500000 Mg\n0.000000 0.000000 0.000000 Zn\n0.000000 0.258689 0.000000 O\n0.000000 0.270026 0.500000 O\n0.500000 0.251138 0.000000 O\n0.500000 0.253625 0.500000 O\n0.000000 0.741311 0.000000 O\n0.000000 0.729974 0.500000 O\n0.500000 0.748862 0.000000 O\n0.500000 0.746375 0.500000 O\n0.249251 0.249251 0.250330 O\n0.249251 0.249251 0.749670 O\n0.750749 0.249251 0.250330 O\n0.750749 0.249251 0.749670 O\n0.249251 0.750749 0.250330 O\n0.249251 0.750749 0.749670 O\n0.750749 0.750749 0.250330 O\n0.750749 0.750749 0.749670 O\n0.000000 0.000000 0.230229 O\n0.000000 0.000000 0.769771 O\n0.500000 0.000000 0.247083 O\n0.500000 0.000000 0.752917 O\n0.000000 0.500000 0.247083 O\n0.000000 0.500000 0.752917 O\n0.500000 0.500000 0.249507 O\n0.500000 0.500000 0.750493 O\n0.258689 0.000000 0.000000 O\n0.270026 0.000000 0.500000 O\n0.741311 0.000000 0.000000 O\n0.729974 0.000000 0.500000 O\n0.251138 0.500000 0.000000 O\n0.253625 0.500000 0.500000 O\n0.748862 0.500000 0.000000 O\n0.746375 0.500000 0.500000 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Sr",
"Mg",
"Zn",
"O"
],
"chemical_system": "Mg-O-Sr-Zn",
"density": 3.6306354948156696,
"density_atomic": 0.10036931723017926,
"volume": 637.6450669005482,
"volume_molar": 5.999981793429247,
"formula_full": "Sr1 Mg30 Zn1 O32",
"formula_reduced": "SrMg30ZnO32",
"formula_anonymous": "ABC30D32",
"energy": -399.61745726,
"energy_per_atom": -6.2440227696875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -377.63345726,
"band_gap": 3.6815000000000007,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002102,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:47.472000Z",
"spacegroup": 123
},
{
"id": "mp-1037608",
"created_at": "2022-09-04T14:47:39.615356Z",
"structure_string": "Sr1 Mg30 Zn1 O32\n1.0\n8.603901 0.000000 0.000000\n0.000000 8.603901 0.000000\n0.000000 0.000000 8.606959\nSr Mg Zn O\n1 30 1 32\ndirect\n0.500000 0.500000 0.000000 Sr\n0.000000 0.500000 0.000000 Mg\n0.500000 0.000000 0.000000 Mg\n0.000000 0.000000 0.500000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.000000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.245126 0.245126 0.000000 Mg\n0.245126 0.754874 0.000000 Mg\n0.754874 0.245126 0.000000 Mg\n0.754874 0.754874 0.000000 Mg\n0.249712 0.249712 0.500000 Mg\n0.249712 0.750288 0.500000 Mg\n0.750288 0.249712 0.500000 Mg\n0.750288 0.750288 0.500000 Mg\n0.000000 0.249711 0.250194 Mg\n0.000000 0.750289 0.250194 Mg\n0.500000 0.245100 0.254744 Mg\n0.500000 0.754900 0.254744 Mg\n0.000000 0.249711 0.749806 Mg\n0.000000 0.750289 0.749806 Mg\n0.500000 0.245100 0.745256 Mg\n0.500000 0.754900 0.745256 Mg\n0.249711 0.000000 0.250194 Mg\n0.245100 0.500000 0.254744 Mg\n0.750289 0.000000 0.250194 Mg\n0.754900 0.500000 0.254744 Mg\n0.249711 0.000000 0.749806 Mg\n0.245100 0.500000 0.745256 Mg\n0.750289 0.000000 0.749806 Mg\n0.754900 0.500000 0.745256 Mg\n0.000000 0.000000 0.000000 Zn\n0.000000 0.000000 0.254158 O\n0.000000 0.500000 0.253609 O\n0.500000 0.000000 0.253609 O\n0.500000 0.500000 0.270224 O\n0.000000 0.000000 0.745842 O\n0.000000 0.500000 0.746391 O\n0.500000 0.000000 0.746391 O\n0.500000 0.500000 0.729776 O\n0.250207 0.250207 0.249321 O\n0.250207 0.749793 0.249321 O\n0.749793 0.250207 0.249321 O\n0.749793 0.749793 0.249321 O\n0.250207 0.250207 0.750679 O\n0.250207 0.749793 0.750679 O\n0.749793 0.250207 0.750679 O\n0.749793 0.749793 0.750679 O\n0.000000 0.249767 0.000000 O\n0.000000 0.750233 0.000000 O\n0.500000 0.229902 0.000000 O\n0.500000 0.770098 0.000000 O\n0.000000 0.249557 0.500000 O\n0.000000 0.750443 0.500000 O\n0.500000 0.246551 0.500000 O\n0.500000 0.753449 0.500000 O\n0.249767 0.000000 0.000000 O\n0.229902 0.500000 0.000000 O\n0.750233 0.000000 0.000000 O\n0.770098 0.500000 0.000000 O\n0.249557 0.000000 0.500000 O\n0.246551 0.500000 0.500000 O\n0.750443 0.000000 0.500000 O\n0.753449 0.500000 0.500000 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Sr",
"Mg",
"Zn",
"O"
],
"chemical_system": "Mg-O-Sr-Zn",
"density": 3.633466078428718,
"density_atomic": 0.10044756902521909,
"volume": 637.1483214684041,
"volume_molar": 5.995307620125718,
"formula_full": "Sr1 Mg30 Zn1 O32",
"formula_reduced": "SrMg30ZnO32",
"formula_anonymous": "ABC30D32",
"energy": -399.59001385,
"energy_per_atom": -6.24359396640625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -377.60601385,
"band_gap": 3.9799,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 3.1e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:12.165000Z",
"spacegroup": 123
},
{
"id": "mp-1218193",
"created_at": "2022-09-04T14:45:11.698687Z",
"structure_string": "Sr1 Mg3 Ge1 N4\n1.0\n0.000000 0.000000 3.379907\n-4.257312 4.242644 1.689954\n-4.235703 -4.220916 -1.689954\nSr Mg Ge N\n1 3 1 4\ndirect\n0.989382 0.002708 0.981472 Sr\n0.176589 0.451309 0.804487 Mg\n0.641732 0.179684 0.463148 Mg\n0.367956 0.812675 0.548586 Mg\n0.799616 0.564613 0.163845 Ge\n0.604065 0.649920 0.858050 N\n0.397166 0.381822 0.176153 N\n0.766785 0.810783 0.344353 N\n0.256710 0.146487 0.659906 N\n",
"nsites": 9,
"nelements": 4,
"elements": [
"Sr",
"Mg",
"Ge",
"N"
],
"chemical_system": "Ge-Mg-N-Sr",
"density": 3.95333122348121,
"density_atomic": 0.07408932239094228,
"volume": 121.47499409577927,
"volume_molar": 8.128216814055019,
"formula_full": "Sr1 Mg3 Ge1 N4",
"formula_reduced": "SrMg3GeN4",
"formula_anonymous": "ABC3D4",
"energy": -51.84004018,
"energy_per_atom": -5.760004464444445,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -50.39604018,
"band_gap": 1.8159,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0007375,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:56.617000Z",
"spacegroup": 8
},
{
"id": "mp-1218205",
"created_at": "2022-09-04T14:39:38.571432Z",
"structure_string": "Sr1 Mg3 O4\n1.0\n2.791966 0.000000 0.000000\n0.000000 2.791966 0.000000\n0.000000 0.000000 11.258273\nSr Mg O\n1 3 4\ndirect\n0.000000 0.000000 0.000000 Sr\n0.000000 0.000000 0.260427 Mg\n0.000000 0.000000 0.500000 Mg\n0.000000 0.000000 0.739573 Mg\n0.500000 0.500000 0.144344 O\n0.500000 0.500000 0.380321 O\n0.500000 0.500000 0.619679 O\n0.500000 0.500000 0.855656 O\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Sr",
"Mg",
"O"
],
"chemical_system": "Mg-O-Sr",
"density": 4.2485083559845895,
"density_atomic": 0.09115866595271085,
"volume": 87.75907278140788,
"volume_molar": 6.606218615709037,
"formula_full": "Sr1 Mg3 O4",
"formula_reduced": "SrMg3O4",
"formula_anonymous": "AB3C4",
"energy": -44.29786789,
"energy_per_atom": -5.53723348625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -41.54986789,
"band_gap": 2.2678,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0034529,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:37.731000Z",
"spacegroup": 123
},
{
"id": "mp-1024034",
"created_at": "2022-09-04T14:46:00.243851Z",
"structure_string": "Sr1 Mg3 O4\n1.0\n4.603091 0.000000 0.000000\n0.000000 4.603091 0.000000\n0.000000 0.000000 4.603091\nSr Mg O\n1 3 4\ndirect\n0.000000 0.000000 0.000000 Sr\n0.000000 0.500000 0.500000 Mg\n0.500000 0.000000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.500000 0.000000 0.000000 O\n0.500000 0.500000 0.500000 O\n0.000000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Sr",
"Mg",
"O"
],
"chemical_system": "Mg-O-Sr",
"density": 3.822784538006048,
"density_atomic": 0.08202406809872483,
"volume": 97.53234855861008,
"volume_molar": 7.341919145916662,
"formula_full": "Sr1 Mg3 O4",
"formula_reduced": "SrMg3O4",
"formula_anonymous": "AB3C4",
"energy": -48.01665334,
"energy_per_atom": -6.0020816675,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -45.26865334,
"band_gap": 2.5915000000000004,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:19.159000Z",
"spacegroup": 221
},
{
"id": "mp-1218196",
"created_at": "2022-09-04T14:44:21.817844Z",
"structure_string": "Sr1 Mg3 O4\n1.0\n3.301496 0.000000 0.000000\n0.000000 3.301496 0.000000\n0.000000 0.000000 8.979608\nSr Mg O\n1 3 4\ndirect\n0.000000 0.000000 0.000000 Sr\n0.500000 0.500000 0.727653 Mg\n0.000000 0.000000 0.500000 Mg\n0.500000 0.500000 0.272347 Mg\n0.000000 0.000000 0.274984 O\n0.500000 0.500000 0.000000 O\n0.000000 0.000000 0.725016 O\n0.500000 0.500000 0.500000 O\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Sr",
"Mg",
"O"
],
"chemical_system": "Mg-O-Sr",
"density": 3.809338567841949,
"density_atomic": 0.08173556291057504,
"volume": 97.87661227405519,
"volume_molar": 7.367834202828801,
"formula_full": "Sr1 Mg3 O4",
"formula_reduced": "SrMg3O4",
"formula_anonymous": "AB3C4",
"energy": -48.76432406,
"energy_per_atom": -6.0955405075,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -46.01632406,
"band_gap": 2.1528,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0095479,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:36.446000Z",
"spacegroup": 123
},
{
"id": "mp-1020587",
"created_at": "2022-09-04T14:39:09.366210Z",
"structure_string": "Sr8 Mg24 Si8 N32\n1.0\n-5.816198 5.816198 6.807923\n5.816198 -5.816198 6.807923\n5.816198 5.816198 -6.807923\nSr Mg Si N\n8 24 8 32\ndirect\n0.562455 0.044699 0.998248 Sr\n0.046451 0.564207 0.001752 Sr\n0.314207 0.812455 0.017756 Sr\n0.794699 0.296451 0.982244 Sr\n0.187545 0.205301 0.501752 Sr\n0.703549 0.685793 0.498248 Sr\n0.435793 0.437545 0.482244 Sr\n0.955301 0.953549 0.517756 Sr\n0.838621 0.159035 0.371926 Mg\n0.787109 0.466695 0.628074 Mg\n0.216695 0.088621 0.179586 Mg\n0.909035 0.037109 0.820414 Mg\n0.911379 0.090965 0.128074 Mg\n0.962891 0.783305 0.871926 Mg\n0.533305 0.161379 0.320414 Mg\n0.840965 0.212891 0.679586 Mg\n0.587568 0.951505 0.648231 Mg\n0.303274 0.939338 0.351769 Mg\n0.689338 0.837568 0.136064 Mg\n0.701505 0.553274 0.863936 Mg\n0.162432 0.298495 0.851769 Mg\n0.446726 0.310662 0.148231 Mg\n0.060662 0.412432 0.363936 Mg\n0.048495 0.696726 0.636064 Mg\n0.292540 0.974310 0.637121 Mg\n0.337189 0.655420 0.362879 Mg\n0.405420 0.542540 0.818231 Mg\n0.724310 0.587189 0.181769 Mg\n0.457460 0.275690 0.862879 Mg\n0.412811 0.594580 0.137121 Mg\n0.344580 0.707460 0.681769 Mg\n0.025690 0.662811 0.318231 Mg\n0.755500 0.397349 0.288705 Si\n0.108645 0.466796 0.711295 Si\n0.216796 0.005500 0.858151 Si\n0.147349 0.358645 0.141849 Si\n0.994500 0.852651 0.211295 Si\n0.641355 0.783204 0.788705 Si\n0.533204 0.244500 0.641849 Si\n0.602651 0.891355 0.358151 Si\n0.615287 0.359773 0.096126 N\n0.263646 0.519161 0.903874 N\n0.269161 0.865287 0.755515 N\n0.109773 0.513646 0.244485 N\n0.134713 0.890227 0.403874 N\n0.486354 0.730839 0.596126 N\n0.480839 0.384713 0.744485 N\n0.640227 0.736354 0.255515 N\n0.752072 0.978251 0.880960 N\n0.097292 0.871112 0.119040 N\n0.621112 0.002072 0.273820 N\n0.728251 0.347292 0.726180 N\n0.997928 0.271749 0.619040 N\n0.652708 0.378888 0.380960 N\n0.128888 0.247928 0.226180 N\n0.021749 0.902708 0.773820 N\n0.833700 0.264423 0.243490 N\n0.020933 0.590210 0.756510 N\n0.340210 0.083700 0.069277 N\n0.014423 0.270933 0.930723 N\n0.916300 0.985577 0.256510 N\n0.729067 0.659790 0.743490 N\n0.409790 0.166300 0.430723 N\n0.735577 0.979067 0.569277 N\n0.503683 0.113377 0.701799 N\n0.411579 0.801884 0.298201 N\n0.551884 0.753683 0.890306 N\n0.863377 0.661579 0.109694 N\n0.246317 0.136622 0.798201 N\n0.338421 0.448116 0.201799 N\n0.198116 0.496317 0.609694 N\n0.886622 0.588421 0.390306 N\n",
"nsites": 72,
"nelements": 4,
"elements": [
"Sr",
"Mg",
"Si",
"N"
],
"chemical_system": "Mg-N-Si-Sr",
"density": 3.5279832920067244,
"density_atomic": 0.07815909185043676,
"volume": 921.1980115861294,
"volume_molar": 7.704977907783031,
"formula_full": "Sr8 Mg24 Si8 N32",
"formula_reduced": "SrMg3SiN4",
"formula_anonymous": "ABC3D4",
"energy": -444.54142179,
"energy_per_atom": -6.17418641375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -432.98942179,
"band_gap": 2.4133,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0063784,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:23.597000Z",
"spacegroup": 88
},
{
"id": "mp-567526",
"created_at": "2022-09-04T14:41:53.451830Z",
"structure_string": "Sr18 Mg72\n1.0\n5.231610 -9.061415 0.000000\n5.231610 9.061415 0.000000\n0.000000 0.000000 27.916522\nSr Mg\n18 72\ndirect\n0.135659 0.864341 0.061597 Sr\n0.864341 0.135659 0.938403 Sr\n0.940353 0.470176 0.250000 Sr\n0.135659 0.271318 0.061597 Sr\n0.470176 0.529824 0.750000 Sr\n0.864341 0.728682 0.938403 Sr\n0.864341 0.728682 0.561597 Sr\n0.529824 0.470176 0.250000 Sr\n0.728682 0.864341 0.061597 Sr\n0.135659 0.271318 0.438403 Sr\n0.271318 0.135659 0.938403 Sr\n0.728682 0.864341 0.438403 Sr\n0.135659 0.864341 0.438403 Sr\n0.529824 0.059647 0.250000 Sr\n0.864341 0.135659 0.561597 Sr\n0.271318 0.135659 0.561597 Sr\n0.470176 0.940353 0.750000 Sr\n0.059647 0.529824 0.750000 Sr\n0.000000 0.000000 0.341551 Mg\n0.832267 0.664534 0.346608 Mg\n0.233873 0.766127 0.945402 Mg\n0.832267 0.664534 0.153392 Mg\n0.647788 0.823894 0.188078 Mg\n0.333333 0.666667 0.851585 Mg\n0.666667 0.333333 0.351585 Mg\n0.176106 0.823894 0.188078 Mg\n0.000000 0.000000 0.658449 Mg\n0.832267 0.167733 0.346608 Mg\n0.766127 0.233873 0.445402 Mg\n0.511518 0.488482 0.881404 Mg\n0.532255 0.766127 0.554598 Mg\n0.823894 0.176106 0.688078 Mg\n0.766127 0.532255 0.054598 Mg\n0.167733 0.335466 0.653392 Mg\n0.167733 0.335466 0.846608 Mg\n0.335466 0.167733 0.153392 Mg\n0.023037 0.511518 0.381404 Mg\n0.176106 0.352212 0.311922 Mg\n0.532255 0.766127 0.945402 Mg\n0.333333 0.666667 0.648415 Mg\n0.333333 0.666667 0.045967 Mg\n0.000000 0.000000 0.841551 Mg\n0.500000 0.000000 0.500000 Mg\n0.901005 0.802010 0.250000 Mg\n0.335466 0.167733 0.346608 Mg\n0.511518 0.023037 0.618596 Mg\n0.766127 0.532255 0.445402 Mg\n0.511518 0.488482 0.618596 Mg\n0.233873 0.766127 0.554598 Mg\n0.666667 0.333333 0.148415 Mg\n0.766127 0.233873 0.054598 Mg\n0.233873 0.467745 0.945402 Mg\n0.352212 0.176106 0.688078 Mg\n0.000000 0.000000 0.158449 Mg\n0.000000 0.500000 0.500000 Mg\n0.802010 0.901005 0.750000 Mg\n0.666667 0.333333 0.954033 Mg\n0.976963 0.488482 0.881404 Mg\n0.467745 0.233873 0.054598 Mg\n0.976963 0.488482 0.618596 Mg\n0.488482 0.976963 0.381404 Mg\n0.167733 0.832267 0.846608 Mg\n0.488482 0.511518 0.118596 Mg\n0.823894 0.176106 0.811922 Mg\n0.823894 0.647788 0.688078 Mg\n0.176106 0.352212 0.188078 Mg\n0.500000 0.500000 0.500000 Mg\n0.664534 0.832267 0.846608 Mg\n0.488482 0.976963 0.118596 Mg\n0.000000 0.500000 0.000000 Mg\n0.500000 0.500000 0.000000 Mg\n0.098995 0.901005 0.750000 Mg\n0.333333 0.666667 0.454033 Mg\n0.664534 0.832267 0.653392 Mg\n0.197990 0.098995 0.250000 Mg\n0.901005 0.098995 0.250000 Mg\n0.023037 0.511518 0.118596 Mg\n0.823894 0.647788 0.811922 Mg\n0.167733 0.832267 0.653392 Mg\n0.832267 0.167733 0.153392 Mg\n0.647788 0.823894 0.311922 Mg\n0.500000 0.000000 0.000000 Mg\n0.098995 0.197990 0.750000 Mg\n0.511518 0.023037 0.881404 Mg\n0.176106 0.823894 0.311922 Mg\n0.666667 0.333333 0.545967 Mg\n0.467745 0.233873 0.445402 Mg\n0.488482 0.511518 0.381404 Mg\n0.352212 0.176106 0.811922 Mg\n0.233873 0.467745 0.554598 Mg\n",
"nsites": 90,
"nelements": 2,
"elements": [
"Sr",
"Mg"
],
"chemical_system": "Mg-Sr",
"density": 2.08734806738797,
"density_atomic": 0.034003202448789085,
"volume": 2646.8095214133295,
"volume_molar": 17.710510558732558,
"formula_full": "Sr18 Mg72",
"formula_reduced": "SrMg4",
"formula_anonymous": "AB4",
"energy": -140.00573581,
"energy_per_atom": -1.5556192867777778,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -140.00573581,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.5777331,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:32.589000Z",
"spacegroup": 194
},
{
"id": "mp-1187106",
"created_at": "2022-09-04T14:40:04.643912Z",
"structure_string": "Sr1 Mg16 Al12\n1.0\n-5.319174 5.319174 5.319174\n5.319174 -5.319174 5.319174\n5.319174 5.319174 -5.319174\nSr Mg Al\n1 16 12\ndirect\n0.000000 0.000000 0.000000 Sr\n0.361626 0.361626 0.361626 Mg\n0.717061 0.319517 0.319517 Mg\n0.638374 0.000000 0.000000 Mg\n0.282939 0.602456 0.602456 Mg\n0.000000 0.680483 0.397544 Mg\n0.602456 0.602456 0.282939 Mg\n0.397544 0.000000 0.680483 Mg\n0.000000 0.000000 0.638374 Mg\n0.319517 0.717061 0.319517 Mg\n0.680483 0.397544 0.000000 Mg\n0.680483 0.000000 0.397544 Mg\n0.319517 0.319517 0.717061 Mg\n0.000000 0.638374 0.000000 Mg\n0.602456 0.282939 0.602456 Mg\n0.397544 0.680483 0.000000 Mg\n0.000000 0.397544 0.680483 Mg\n0.817635 0.628892 0.628892 Al\n0.182365 0.811257 0.811257 Al\n0.000000 0.371108 0.188743 Al\n0.628892 0.817635 0.628892 Al\n0.371108 0.188743 0.000000 Al\n0.811257 0.182365 0.811257 Al\n0.188743 0.371108 0.000000 Al\n0.188743 0.000000 0.371108 Al\n0.811257 0.811257 0.182365 Al\n0.628892 0.628892 0.817635 Al\n0.371108 0.000000 0.188743 Al\n0.000000 0.188743 0.371108 Al\n",
"nsites": 29,
"nelements": 3,
"elements": [
"Sr",
"Mg",
"Al"
],
"chemical_system": "Al-Mg-Sr",
"density": 2.2074844054609644,
"density_atomic": 0.048173191020562965,
"volume": 601.9945821654456,
"volume_molar": 12.50102107088862,
"formula_full": "Sr1 Mg16 Al12",
"formula_reduced": "Sr(Mg4Al3)4",
"formula_anonymous": "AB12C16",
"energy": -73.39142923,
"energy_per_atom": -2.5307389389655173,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -73.39142923,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0036099,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:50.277000Z",
"spacegroup": 217
}
]
}