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=-id&page=10135",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-id&page=10133",
"results": [
{
"id": "mp-11431",
"created_at": "2022-09-04T14:41:34.134262Z",
"structure_string": "Ca2 Ga6 Ni4\n1.0\n3.946461 -4.890166 0.000000\n3.946461 4.890166 0.000000\n0.000000 0.000000 5.165275\nCa Ga Ni\n2 6 4\ndirect\n0.656051 0.656051 0.750000 Ca\n0.343949 0.343949 0.250000 Ca\n0.533989 0.909081 0.250000 Ga\n0.909081 0.533989 0.250000 Ga\n0.466011 0.090919 0.750000 Ga\n0.950190 0.950190 0.250000 Ga\n0.049810 0.049810 0.750000 Ga\n0.090919 0.466011 0.750000 Ga\n0.210876 0.789124 0.500000 Ni\n0.210876 0.789124 0.000000 Ni\n0.789124 0.210876 0.000000 Ni\n0.789124 0.210876 0.500000 Ni\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Ca",
"Ga",
"Ni"
],
"chemical_system": "Ca-Ga-Ni",
"density": 6.107405165522862,
"density_atomic": 0.06019028294364575,
"volume": 199.36772869526496,
"volume_molar": 10.005171043369808,
"formula_full": "Ca2 Ga6 Ni4",
"formula_reduced": "CaGa3Ni2",
"formula_anonymous": "AB2C3",
"energy": -51.08260507999999,
"energy_per_atom": -4.256883756666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -51.08260507999999,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0328919,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:29.094000Z",
"spacegroup": 63
},
{
"id": "mp-1143048",
"created_at": "2022-09-04T14:41:29.333993Z",
"structure_string": "Si4 Mo2 O12\n1.0\n4.490002 4.887903 0.000000\n-4.490002 4.887903 0.000000\n0.000000 1.760543 5.163503\nSi Mo O\n4 2 12\ndirect\n0.780740 0.614115 0.260014 Si\n0.385885 0.219260 0.239986 Si\n0.614115 0.780740 0.760014 Si\n0.219260 0.385885 0.739986 Si\n0.899714 0.100286 0.250000 Mo\n0.100286 0.899714 0.750000 Mo\n0.651462 0.636359 0.033582 O\n0.363641 0.348538 0.466418 O\n0.348538 0.363641 0.966418 O\n0.636359 0.651462 0.533582 O\n0.889055 0.384633 0.304648 O\n0.615367 0.110945 0.195352 O\n0.110945 0.615367 0.695352 O\n0.384633 0.889055 0.804648 O\n0.806668 0.949915 0.652026 O\n0.050085 0.193332 0.847974 O\n0.949915 0.806668 0.152026 O\n0.193332 0.050085 0.347974 O\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Si",
"Mo",
"O"
],
"chemical_system": "Mo-O-Si",
"density": 3.6355930806131505,
"density_atomic": 0.0794198317204182,
"volume": 226.643643156604,
"volume_molar": 7.582666230268223,
"formula_full": "Si4 Mo2 O12",
"formula_reduced": "Si2MoO6",
"formula_anonymous": "AB2C6",
"energy": -152.33636108,
"energy_per_atom": -8.46313117111111,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -137.68836108,
"band_gap": 0.2843,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9998843,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:19.783000Z",
"spacegroup": 15
},
{
"id": "mp-11430",
"created_at": "2022-09-04T14:40:24.255314Z",
"structure_string": "Ca3 Al7 Ag2\n1.0\n9.108244 -2.818527 0.000000\n9.108244 2.818527 0.000000\n8.236056 0.000000 4.803288\nCa Al Ag\n3 7 2\ndirect\n0.000000 0.000000 0.000000 Ca\n0.143290 0.143290 0.143290 Ca\n0.856710 0.856710 0.856710 Ca\n0.414394 0.414394 0.923693 Al\n0.923693 0.414394 0.414394 Al\n0.500000 0.500000 0.500000 Al\n0.585606 0.585606 0.076307 Al\n0.414394 0.923693 0.414394 Al\n0.076307 0.585606 0.585606 Al\n0.585606 0.076307 0.585606 Al\n0.664329 0.664329 0.664329 Ag\n0.335671 0.335671 0.335671 Ag\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Ca",
"Al",
"Ag"
],
"chemical_system": "Ag-Al-Ca",
"density": 3.5338776869612056,
"density_atomic": 0.04865816953822048,
"volume": 246.61840167608702,
"volume_molar": 12.376422740830133,
"formula_full": "Ca3 Al7 Ag2",
"formula_reduced": "Ca3Al7Ag2",
"formula_anonymous": "A2B3C7",
"energy": -41.62241407,
"energy_per_atom": -3.468534505833333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -41.62241407,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.015868,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:51.836000Z",
"spacegroup": 166
},
{
"id": "mp-1143",
"created_at": "2022-09-04T14:47:28.577049Z",
"structure_string": "Al4 O6\n1.0\n4.586845 -2.402514 0.000000\n4.586845 2.402514 0.000000\n3.328448 0.000000 3.966441\nAl O\n4 6\ndirect\n0.147904 0.147904 0.147904 Al\n0.352096 0.352096 0.352096 Al\n0.647904 0.647904 0.647904 Al\n0.852096 0.852096 0.852096 Al\n0.556146 0.943854 0.250000 O\n0.750000 0.443854 0.056146 O\n0.250000 0.556146 0.943854 O\n0.943854 0.250000 0.556146 O\n0.056146 0.750000 0.443854 O\n0.443854 0.056146 0.750000 O\n",
"nsites": 10,
"nelements": 2,
"elements": [
"Al",
"O"
],
"chemical_system": "Al-O",
"density": 3.8734983394693465,
"density_atomic": 0.11439025129224205,
"volume": 87.42003699644115,
"volume_molar": 5.264557680369763,
"formula_full": "Al4 O6",
"formula_reduced": "Al2O3",
"formula_anonymous": "A2B3",
"energy": -78.93557943,
"energy_per_atom": -7.893557943,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -74.81357943,
"band_gap": 5.853700000000001,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:12.162000Z",
"spacegroup": 167
},
{
"id": "mp-1142992",
"created_at": "2022-09-04T14:45:56.030675Z",
"structure_string": "Si4 Sn2 O12\n1.0\n4.519775 4.916147 0.000000\n-4.519775 4.916147 0.000000\n0.000000 1.805349 5.105715\nSi Sn O\n4 2 12\ndirect\n0.781690 0.616036 0.257094 Si\n0.383964 0.218310 0.242906 Si\n0.616036 0.781690 0.757094 Si\n0.218310 0.383964 0.742906 Si\n0.889380 0.110620 0.250000 Sn\n0.110620 0.889380 0.750000 Sn\n0.651405 0.636425 0.032938 O\n0.363575 0.348595 0.467062 O\n0.348595 0.363575 0.967062 O\n0.636425 0.651405 0.532938 O\n0.900889 0.394629 0.302173 O\n0.605371 0.099111 0.197827 O\n0.099111 0.605371 0.697827 O\n0.394629 0.900889 0.802173 O\n0.812481 0.948653 0.644962 O\n0.051347 0.187519 0.855038 O\n0.948653 0.812481 0.144962 O\n0.187519 0.051347 0.355038 O\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Si",
"Sn",
"O"
],
"chemical_system": "O-Si-Sn",
"density": 3.96482136268589,
"density_atomic": 0.07933124398100636,
"volume": 226.89673193968312,
"volume_molar": 7.591133654026442,
"formula_full": "Si4 Sn2 O12",
"formula_reduced": "Si2SnO6",
"formula_anonymous": "AB2C6",
"energy": -139.77540868,
"energy_per_atom": -7.765300482222222,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -131.53140868,
"band_gap": 3.0501,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.001971,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:12.403000Z",
"spacegroup": 15
},
{
"id": "mp-1142857",
"created_at": "2022-09-04T14:43:53.341392Z",
"structure_string": "Si12 Mo12 O48\n1.0\n-5.769035 5.769035 5.769035\n5.769035 -5.769035 5.769035\n5.769035 5.769035 -5.769035\nSi Mo O\n12 12 48\ndirect\n0.125000 0.875000 0.250000 Si\n0.250000 0.125000 0.875000 Si\n0.750000 0.375000 0.625000 Si\n0.625000 0.375000 0.250000 Si\n0.625000 0.750000 0.375000 Si\n0.375000 0.625000 0.750000 Si\n0.125000 0.750000 0.875000 Si\n0.750000 0.875000 0.125000 Si\n0.875000 0.250000 0.125000 Si\n0.375000 0.250000 0.625000 Si\n0.250000 0.625000 0.375000 Si\n0.875000 0.125000 0.750000 Si\n0.875000 0.625000 0.250000 Mo\n0.625000 0.250000 0.875000 Mo\n0.875000 0.750000 0.625000 Mo\n0.750000 0.625000 0.875000 Mo\n0.250000 0.875000 0.625000 Mo\n0.625000 0.875000 0.750000 Mo\n0.125000 0.375000 0.750000 Mo\n0.375000 0.750000 0.125000 Mo\n0.125000 0.250000 0.375000 Mo\n0.250000 0.375000 0.125000 Mo\n0.750000 0.125000 0.375000 Mo\n0.375000 0.125000 0.250000 Mo\n0.468392 0.369541 0.274939 O\n0.306547 0.901148 0.031608 O\n0.598852 0.905399 0.130459 O\n0.594601 0.193453 0.225061 O\n0.130459 0.031608 0.225061 O\n0.193453 0.225061 0.594601 O\n0.193453 0.468392 0.598852 O\n0.225061 0.594601 0.193453 O\n0.369541 0.594601 0.901148 O\n0.905399 0.274939 0.306547 O\n0.274939 0.306547 0.905399 O\n0.225061 0.130459 0.031608 O\n0.468392 0.598852 0.193453 O\n0.901148 0.369541 0.594601 O\n0.031608 0.225061 0.130459 O\n0.598852 0.193453 0.468392 O\n0.594601 0.901148 0.369541 O\n0.031608 0.306547 0.901148 O\n0.905399 0.130459 0.598852 O\n0.630459 0.405399 0.098852 O\n0.369541 0.274939 0.468392 O\n0.274939 0.468392 0.369541 O\n0.901148 0.031608 0.306547 O\n0.306547 0.905399 0.274939 O\n0.531608 0.630459 0.725061 O\n0.693453 0.098852 0.968392 O\n0.401148 0.094601 0.869541 O\n0.405399 0.806547 0.774939 O\n0.869541 0.968392 0.774939 O\n0.806547 0.774939 0.405399 O\n0.806547 0.531608 0.401148 O\n0.774939 0.405399 0.806547 O\n0.693453 0.094601 0.725061 O\n0.098852 0.968392 0.693453 O\n0.725061 0.531608 0.630459 O\n0.630459 0.725061 0.531608 O\n0.869541 0.401148 0.094601 O\n0.094601 0.869541 0.401148 O\n0.968392 0.693453 0.098852 O\n0.405399 0.098852 0.630459 O\n0.401148 0.806547 0.531608 O\n0.968392 0.774939 0.869541 O\n0.098852 0.630459 0.405399 O\n0.531608 0.401148 0.806547 O\n0.774939 0.869541 0.968392 O\n0.725061 0.693453 0.094601 O\n0.094601 0.725061 0.693453 O\n0.130459 0.598852 0.905399 O\n",
"nsites": 72,
"nelements": 3,
"elements": [
"Si",
"Mo",
"O"
],
"chemical_system": "Mo-O-Si",
"density": 4.878339708759753,
"density_atomic": 0.09374820991059417,
"volume": 768.0146646924244,
"volume_molar": 6.423739467391641,
"formula_full": "Si12 Mo12 O48",
"formula_reduced": "SiMoO4",
"formula_anonymous": "ABC4",
"energy": -603.01386843,
"energy_per_atom": -8.375192617083334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -531.61386843,
"band_gap": 1.6105999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 23.999853,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:21.258000Z",
"spacegroup": 230
},
{
"id": "mp-1142841",
"created_at": "2022-09-04T14:41:26.150687Z",
"structure_string": "Cr4 Si16 O40\n1.0\n7.526885 0.000000 0.000000\n0.000000 7.526885 0.000000\n0.000000 0.000000 16.199722\nCr Si O\n4 16 40\ndirect\n0.500000 0.000000 0.089589 Cr\n0.000000 0.500000 0.410411 Cr\n0.000000 0.500000 0.910411 Cr\n0.500000 0.000000 0.589589 Cr\n0.183376 0.269267 0.653608 Si\n0.816624 0.730733 0.653608 Si\n0.269267 0.183376 0.846392 Si\n0.769267 0.316624 0.653608 Si\n0.230733 0.683376 0.653608 Si\n0.316624 0.769267 0.846392 Si\n0.683376 0.230733 0.846392 Si\n0.730733 0.816624 0.846392 Si\n0.316624 0.230733 0.346392 Si\n0.683376 0.769267 0.346392 Si\n0.230733 0.316624 0.153608 Si\n0.730733 0.183376 0.346392 Si\n0.269267 0.816624 0.346392 Si\n0.183376 0.730733 0.153608 Si\n0.816624 0.269267 0.153608 Si\n0.769267 0.683376 0.153608 Si\n0.292868 0.130623 0.596524 O\n0.707132 0.869377 0.596524 O\n0.130623 0.292868 0.903476 O\n0.630623 0.207132 0.596524 O\n0.369377 0.792868 0.596524 O\n0.207132 0.630623 0.903476 O\n0.792868 0.369377 0.903476 O\n0.869377 0.707132 0.903476 O\n0.207132 0.369377 0.403476 O\n0.792868 0.630623 0.403476 O\n0.369377 0.207132 0.096524 O\n0.869377 0.292868 0.403476 O\n0.130623 0.707132 0.403476 O\n0.292868 0.869377 0.096524 O\n0.707132 0.130623 0.096524 O\n0.251952 0.028243 0.365144 O\n0.630623 0.792868 0.096524 O\n0.751952 0.528243 0.634856 O\n0.471757 0.248048 0.865144 O\n0.971757 0.251952 0.634856 O\n0.028243 0.748048 0.634856 O\n0.251952 0.971757 0.865144 O\n0.748048 0.028243 0.865144 O\n0.528243 0.751952 0.865144 O\n0.720098 0.720098 0.250000 O\n0.779902 0.220098 0.250000 O\n0.220098 0.779902 0.250000 O\n0.279902 0.279902 0.250000 O\n0.779902 0.779902 0.750000 O\n0.720098 0.279902 0.750000 O\n0.279902 0.720098 0.750000 O\n0.220098 0.220098 0.750000 O\n0.971757 0.748048 0.134856 O\n0.751952 0.471757 0.134856 O\n0.248048 0.528243 0.134856 O\n0.471757 0.751952 0.365144 O\n0.528243 0.248048 0.365144 O\n0.028243 0.251952 0.134856 O\n0.748048 0.971757 0.365144 O\n0.248048 0.471757 0.634856 O\n",
"nsites": 60,
"nelements": 3,
"elements": [
"Cr",
"Si",
"O"
],
"chemical_system": "Cr-O-Si",
"density": 2.3472583880625835,
"density_atomic": 0.06537521456196527,
"volume": 917.7790146008558,
"volume_molar": 9.211657354167416,
"formula_full": "Cr4 Si16 O40",
"formula_reduced": "Cr(Si2O5)2",
"formula_anonymous": "AB4C10",
"energy": -492.5685022299999,
"energy_per_atom": -8.209475037166666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -457.09250223,
"band_gap": 0.0148999999999999,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 8.0663302,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:23.948000Z",
"spacegroup": 130
},
{
"id": "mp-11428",
"created_at": "2022-09-04T14:42:12.269295Z",
"structure_string": "Gd4 Pt4\n1.0\n4.519250 0.000000 0.000000\n0.000000 5.652379 0.000000\n0.000000 0.000000 7.203600\nGd Pt\n4 4\ndirect\n0.250000 0.141564 0.182329 Gd\n0.750000 0.858436 0.817671 Gd\n0.750000 0.641564 0.317671 Gd\n0.250000 0.358436 0.682329 Gd\n0.250000 0.655692 0.043983 Pt\n0.750000 0.344308 0.956017 Pt\n0.750000 0.155692 0.456017 Pt\n0.250000 0.844308 0.543983 Pt\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Gd",
"Pt"
],
"chemical_system": "Gd-Pt",
"density": 12.717929488683552,
"density_atomic": 0.043475316933974446,
"volume": 184.0124595790647,
"volume_molar": 13.851861664736726,
"formula_full": "Gd4 Pt4",
"formula_reduced": "GdPt",
"formula_anonymous": "AB",
"energy": -90.42525528,
"energy_per_atom": -11.30315691,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -90.42525528,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 28.49001,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:41.277000Z",
"spacegroup": 62
},
{
"id": "mp-1142770",
"created_at": "2022-09-04T14:47:22.279405Z",
"structure_string": "Si12 Sn12 O48\n1.0\n-5.840426 5.840426 5.840426\n5.840426 -5.840426 5.840426\n5.840426 5.840426 -5.840426\nSi Sn O\n12 12 48\ndirect\n0.125000 0.875000 0.250000 Si\n0.250000 0.125000 0.875000 Si\n0.750000 0.375000 0.625000 Si\n0.625000 0.375000 0.250000 Si\n0.625000 0.750000 0.375000 Si\n0.375000 0.625000 0.750000 Si\n0.125000 0.750000 0.875000 Si\n0.750000 0.875000 0.125000 Si\n0.875000 0.250000 0.125000 Si\n0.375000 0.250000 0.625000 Si\n0.250000 0.625000 0.375000 Si\n0.875000 0.125000 0.750000 Si\n0.875000 0.625000 0.250000 Sn\n0.625000 0.250000 0.875000 Sn\n0.875000 0.750000 0.625000 Sn\n0.750000 0.625000 0.875000 Sn\n0.250000 0.875000 0.625000 Sn\n0.625000 0.875000 0.750000 Sn\n0.125000 0.375000 0.750000 Sn\n0.375000 0.750000 0.125000 Sn\n0.125000 0.250000 0.375000 Sn\n0.250000 0.375000 0.125000 Sn\n0.750000 0.125000 0.375000 Sn\n0.375000 0.125000 0.250000 Sn\n0.470177 0.369504 0.275852 O\n0.305674 0.899326 0.029823 O\n0.600674 0.906348 0.130496 O\n0.593652 0.194326 0.224148 O\n0.130496 0.029823 0.224148 O\n0.194326 0.224148 0.593652 O\n0.194326 0.470177 0.600674 O\n0.224148 0.593652 0.194326 O\n0.369504 0.593652 0.899326 O\n0.906348 0.275852 0.305674 O\n0.275852 0.305674 0.906348 O\n0.224148 0.130496 0.029823 O\n0.470177 0.600674 0.194326 O\n0.899326 0.369504 0.593652 O\n0.029823 0.224148 0.130496 O\n0.600674 0.194326 0.470177 O\n0.593652 0.899326 0.369504 O\n0.029823 0.305674 0.899326 O\n0.906348 0.130496 0.600674 O\n0.630496 0.406348 0.100674 O\n0.369504 0.275852 0.470177 O\n0.275852 0.470177 0.369504 O\n0.899326 0.029823 0.305674 O\n0.305674 0.906348 0.275852 O\n0.529823 0.630496 0.724148 O\n0.694326 0.100674 0.970177 O\n0.399326 0.093652 0.869504 O\n0.406348 0.805674 0.775852 O\n0.869504 0.970177 0.775852 O\n0.805674 0.775852 0.406348 O\n0.805674 0.529823 0.399326 O\n0.775852 0.406348 0.805674 O\n0.694326 0.093652 0.724148 O\n0.100674 0.970177 0.694326 O\n0.724148 0.529823 0.630496 O\n0.630496 0.724148 0.529823 O\n0.869504 0.399326 0.093652 O\n0.093652 0.869504 0.399326 O\n0.970177 0.694326 0.100674 O\n0.406348 0.100674 0.630496 O\n0.399326 0.805674 0.529823 O\n0.970177 0.775852 0.869504 O\n0.100674 0.630496 0.406348 O\n0.529823 0.399326 0.805674 O\n0.775852 0.869504 0.970177 O\n0.724148 0.694326 0.093652 O\n0.093652 0.724148 0.694326 O\n0.130496 0.600674 0.906348 O\n",
"nsites": 72,
"nelements": 3,
"elements": [
"Si",
"Sn",
"O"
],
"chemical_system": "O-Si-Sn",
"density": 5.271001817919863,
"density_atomic": 0.09035224085996812,
"volume": 796.8811765453473,
"volume_molar": 6.66518140854235,
"formula_full": "Si12 Sn12 O48",
"formula_reduced": "SiSnO4",
"formula_anonymous": "ABC4",
"energy": -518.29206687,
"energy_per_atom": -7.19850092875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -485.31606687,
"band_gap": 1.2333999999999996,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0046303,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:05.329000Z",
"spacegroup": 230
},
{
"id": "mp-1142725",
"created_at": "2022-09-04T14:41:17.814328Z",
"structure_string": "Si12 Sb12 O48\n1.0\n-5.965472 5.965472 5.965472\n5.965472 -5.965472 5.965472\n5.965472 5.965472 -5.965472\nSi Sb O\n12 12 48\ndirect\n0.125000 0.875000 0.250000 Si\n0.250000 0.125000 0.875000 Si\n0.750000 0.375000 0.625000 Si\n0.625000 0.375000 0.250000 Si\n0.625000 0.750000 0.375000 Si\n0.375000 0.625000 0.750000 Si\n0.125000 0.750000 0.875000 Si\n0.750000 0.875000 0.125000 Si\n0.875000 0.250000 0.125000 Si\n0.375000 0.250000 0.625000 Si\n0.250000 0.625000 0.375000 Si\n0.875000 0.125000 0.750000 Si\n0.875000 0.625000 0.250000 Sb\n0.625000 0.250000 0.875000 Sb\n0.875000 0.750000 0.625000 Sb\n0.750000 0.625000 0.875000 Sb\n0.250000 0.875000 0.625000 Sb\n0.625000 0.875000 0.750000 Sb\n0.125000 0.375000 0.750000 Sb\n0.375000 0.750000 0.125000 Sb\n0.125000 0.250000 0.375000 Sb\n0.250000 0.375000 0.125000 Sb\n0.750000 0.125000 0.375000 Sb\n0.375000 0.125000 0.250000 Sb\n0.473146 0.370474 0.275504 O\n0.302359 0.897329 0.026854 O\n0.602671 0.905030 0.129526 O\n0.594970 0.197641 0.224496 O\n0.129526 0.026854 0.224496 O\n0.197641 0.224496 0.594970 O\n0.197641 0.473146 0.602671 O\n0.224496 0.594970 0.197641 O\n0.370474 0.594970 0.897329 O\n0.905030 0.275504 0.302359 O\n0.275504 0.302359 0.905030 O\n0.224496 0.129526 0.026854 O\n0.473146 0.602671 0.197641 O\n0.897329 0.370474 0.594970 O\n0.026854 0.224496 0.129526 O\n0.602671 0.197641 0.473146 O\n0.594970 0.897329 0.370474 O\n0.026854 0.302359 0.897329 O\n0.905030 0.129526 0.602671 O\n0.629526 0.405030 0.102671 O\n0.370474 0.275504 0.473146 O\n0.275504 0.473146 0.370474 O\n0.897329 0.026854 0.302359 O\n0.302359 0.905030 0.275504 O\n0.526854 0.629526 0.724496 O\n0.697641 0.102671 0.973146 O\n0.397329 0.094970 0.870474 O\n0.405030 0.802359 0.775504 O\n0.870474 0.973146 0.775504 O\n0.802359 0.775504 0.405030 O\n0.802359 0.526854 0.397329 O\n0.775504 0.405030 0.802359 O\n0.697641 0.094970 0.724496 O\n0.102671 0.973146 0.697641 O\n0.724496 0.526854 0.629526 O\n0.629526 0.724496 0.526854 O\n0.870474 0.397329 0.094970 O\n0.094970 0.870474 0.397329 O\n0.973146 0.697641 0.102671 O\n0.405030 0.102671 0.629526 O\n0.397329 0.802359 0.526854 O\n0.973146 0.775504 0.870474 O\n0.102671 0.629526 0.405030 O\n0.526854 0.397329 0.802359 O\n0.775504 0.870474 0.973146 O\n0.724496 0.697641 0.094970 O\n0.094970 0.724496 0.697641 O\n0.129526 0.602671 0.905030 O\n",
"nsites": 72,
"nelements": 3,
"elements": [
"Si",
"Sb",
"O"
],
"chemical_system": "O-Sb-Si",
"density": 5.018005799982409,
"density_atomic": 0.0847887182867258,
"volume": 849.1695765056994,
"volume_molar": 7.10252599837071,
"formula_full": "Si12 Sb12 O48",
"formula_reduced": "SiSbO4",
"formula_anonymous": "ABC4",
"energy": -504.20312367,
"energy_per_atom": -7.002821162083333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -471.2271236700001,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 4.6013463,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:16.488000Z",
"spacegroup": 230
},
{
"id": "mp-1142713",
"created_at": "2022-09-04T14:40:51.997521Z",
"structure_string": "Mn2 Si4 O12\n1.0\n4.278917 4.749243 0.000000\n-4.278917 4.749243 0.000000\n0.000000 1.843802 5.001905\nMn Si O\n2 4 12\ndirect\n0.907035 0.092965 0.750000 Mn\n0.092965 0.907035 0.250000 Mn\n0.787256 0.608382 0.748232 Si\n0.391618 0.212744 0.751768 Si\n0.608382 0.787256 0.248232 Si\n0.212744 0.391618 0.251768 Si\n0.639241 0.641533 0.534605 O\n0.358467 0.360759 0.965395 O\n0.360759 0.358467 0.465395 O\n0.641533 0.639241 0.034605 O\n0.910327 0.371468 0.788379 O\n0.628532 0.089673 0.711621 O\n0.089673 0.628532 0.211621 O\n0.371468 0.910327 0.288379 O\n0.808480 0.965228 0.136089 O\n0.034772 0.191520 0.363911 O\n0.965228 0.808480 0.636089 O\n0.191520 0.034772 0.863911 O\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Mn",
"Si",
"O"
],
"chemical_system": "Mn-O-Si",
"density": 3.3833499606387316,
"density_atomic": 0.08854189584109322,
"volume": 203.29359145759346,
"volume_molar": 6.801459018686453,
"formula_full": "Mn2 Si4 O12",
"formula_reduced": "Mn(SiO3)2",
"formula_anonymous": "AB2C6",
"energy": -147.47250083,
"energy_per_atom": -8.192916712777778,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -135.89250083,
"band_gap": 0.9009,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.9999533,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:10.663000Z",
"spacegroup": 15
},
{
"id": "mp-11427",
"created_at": "2022-09-04T14:48:08.735258Z",
"structure_string": "Gd2 Pd2\n1.0\n1.889895 -5.367713 0.000000\n1.889895 5.367713 0.000000\n0.000000 0.000000 4.587780\nGd Pd\n2 2\ndirect\n0.862822 0.137178 0.250000 Gd\n0.137178 0.862822 0.750000 Gd\n0.586496 0.413504 0.250000 Pd\n0.413504 0.586496 0.750000 Pd\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Gd",
"Pd"
],
"chemical_system": "Gd-Pd",
"density": 9.407630898290394,
"density_atomic": 0.042973472527939045,
"volume": 93.08067895605632,
"volume_molar": 14.013623767743526,
"formula_full": "Gd2 Pd2",
"formula_reduced": "GdPd",
"formula_anonymous": "AB",
"energy": -42.07646406,
"energy_per_atom": -10.519116015,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -42.07646406,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 14.4946414,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:32.601000Z",
"spacegroup": 63
}
]
}