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=chemical_system&page=11551",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=chemical_system&page=11549",
"results": [
{
"id": "mp-1095453",
"created_at": "2022-09-04T14:47:34.435404Z",
"structure_string": "Ti2 Si2 O8\n1.0\n-2.299954 2.299954 5.155877\n2.299954 -2.299954 5.155877\n2.299954 2.299954 -5.155877\nTi Si O\n2 2 8\ndirect\n0.250000 0.750000 0.500000 Ti\n0.500000 0.500000 0.000000 Ti\n0.750000 0.250000 0.500000 Si\n0.000000 0.000000 0.000000 Si\n0.092015 0.504757 0.943419 O\n0.561338 0.148596 0.056581 O\n0.898596 0.342015 0.087258 O\n0.254757 0.811338 0.912742 O\n0.657985 0.745243 0.556581 O\n0.188662 0.101404 0.443419 O\n0.851404 0.907985 0.412742 O\n0.495243 0.438662 0.587258 O\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Ti",
"Si",
"O"
],
"chemical_system": "O-Si-Ti",
"density": 4.260410699422841,
"density_atomic": 0.10999689004667025,
"volume": 109.09399342934655,
"volume_molar": 5.474828204183668,
"formula_full": "Ti2 Si2 O8",
"formula_reduced": "TiSiO4",
"formula_anonymous": "ABC4",
"energy": -104.27164666,
"energy_per_atom": -8.689303888333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -98.77564666,
"band_gap": 2.1249,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 4e-07,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:12.473000Z",
"spacegroup": 88
},
{
"id": "mp-971724",
"created_at": "2022-09-04T14:40:28.169188Z",
"structure_string": "Ti2 Si2 O5\n1.0\n3.786567 0.000000 0.000000\n0.000000 3.786567 0.000000\n0.000000 0.000000 5.809330\nTi Si O\n2 2 5\ndirect\n0.000000 0.000000 0.000000 Ti\n0.000000 0.000000 0.500000 Ti\n0.500000 0.500000 0.209177 Si\n0.500000 0.500000 0.790823 Si\n0.500000 0.000000 0.227929 O\n0.500000 0.000000 0.772071 O\n0.500000 0.500000 0.500000 O\n0.000000 0.500000 0.227929 O\n0.000000 0.500000 0.772071 O\n",
"nsites": 9,
"nelements": 3,
"elements": [
"Ti",
"Si",
"O"
],
"chemical_system": "O-Si-Ti",
"density": 4.62313156636621,
"density_atomic": 0.10805009939047577,
"volume": 83.29469432022861,
"volume_molar": 5.573470819528769,
"formula_full": "Ti2 Si2 O5",
"formula_reduced": "Ti2Si2O5",
"formula_anonymous": "A2B2C5",
"energy": -70.56616452,
"energy_per_atom": -7.840684946666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -67.13116452,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9959966,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:49.903000Z",
"spacegroup": 123
},
{
"id": "mp-1101756",
"created_at": "2022-09-04T14:45:33.765063Z",
"structure_string": "Ti2 Si2 O8\n1.0\n-3.163904 3.163904 -2.973133\n3.163904 -3.163904 -2.973133\n-3.163904 -3.163904 2.973133\nTi Si O\n2 2 8\ndirect\n0.875000 0.125000 0.250000 Ti\n0.125000 0.875000 0.750000 Ti\n0.625000 0.375000 0.750000 Si\n0.375000 0.625000 0.250000 Si\n0.632900 0.191315 0.941585 O\n0.191315 0.632900 0.441585 O\n0.191315 0.249730 0.058415 O\n0.249730 0.191315 0.558415 O\n0.367100 0.808685 0.058415 O\n0.808685 0.367100 0.558415 O\n0.808685 0.750270 0.941585 O\n0.750270 0.808685 0.441585 O\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Ti",
"Si",
"O"
],
"chemical_system": "O-Si-Ti",
"density": 3.904193935145576,
"density_atomic": 0.10079995129654104,
"volume": 119.04767656779394,
"volume_molar": 5.974348878685072,
"formula_full": "Ti2 Si2 O8",
"formula_reduced": "TiSiO4",
"formula_anonymous": "ABC4",
"energy": -104.99651738,
"energy_per_atom": -8.749709781666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -99.50051738,
"band_gap": 2.5918000000000005,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 6e-07,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:02.169000Z",
"spacegroup": 141
},
{
"id": "mp-25301",
"created_at": "2022-09-04T14:44:11.679103Z",
"structure_string": "Ti2 Si4 O12\n1.0\n4.418368 4.878219 0.000000\n-4.418368 4.878219 0.000000\n0.000000 1.847889 5.037355\nTi Si O\n2 4 12\ndirect\n0.889570 0.110430 0.750000 Ti\n0.110430 0.889570 0.250000 Ti\n0.785285 0.619920 0.749630 Si\n0.619920 0.785285 0.249630 Si\n0.380080 0.214715 0.750370 Si\n0.214715 0.380080 0.250370 Si\n0.952280 0.814528 0.631727 O\n0.814528 0.952280 0.131727 O\n0.894156 0.382863 0.775288 O\n0.632990 0.652475 0.545227 O\n0.382863 0.894156 0.275288 O\n0.652475 0.632990 0.045227 O\n0.347525 0.367010 0.954773 O\n0.617137 0.105844 0.724712 O\n0.367010 0.347525 0.454773 O\n0.105844 0.617137 0.224712 O\n0.185472 0.047720 0.868273 O\n0.047720 0.185472 0.368273 O\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Ti",
"Si",
"O"
],
"chemical_system": "O-Si-Ti",
"density": 3.0593421408876593,
"density_atomic": 0.08289279299266973,
"volume": 217.14794917806367,
"volume_molar": 7.264975087197921,
"formula_full": "Ti2 Si4 O12",
"formula_reduced": "Ti(SiO3)2",
"formula_anonymous": "AB2C6",
"energy": -156.3731838,
"energy_per_atom": -8.6873991,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -148.1291838,
"band_gap": 3.3233000000000006,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:28.567000Z",
"spacegroup": 15
},
{
"id": "mp-1178991",
"created_at": "2022-09-04T14:45:02.792669Z",
"structure_string": "Ti4 Si3 O24\n1.0\n7.906875 0.000000 0.000000\n0.000000 7.906875 0.000000\n0.000000 0.000000 7.906875\nTi Si O\n4 3 24\ndirect\n0.346751 0.346751 0.653249 Ti\n0.346751 0.653249 0.346751 Ti\n0.653249 0.346751 0.346751 Ti\n0.653249 0.653249 0.653249 Ti\n0.500000 0.500000 0.000000 Si\n0.500000 0.000000 0.500000 Si\n0.000000 0.500000 0.500000 Si\n0.378890 0.378890 0.881909 O\n0.378890 0.118091 0.621110 O\n0.118091 0.378890 0.621110 O\n0.378890 0.621110 0.118091 O\n0.378890 0.881909 0.378890 O\n0.118091 0.621110 0.378890 O\n0.621110 0.378890 0.118091 O\n0.621110 0.118091 0.378890 O\n0.881909 0.378890 0.378890 O\n0.621110 0.621110 0.881909 O\n0.621110 0.881909 0.621110 O\n0.881909 0.621110 0.621110 O\n0.608335 0.391665 0.608335 O\n0.391665 0.391665 0.391665 O\n0.391665 0.608335 0.608335 O\n0.608335 0.608335 0.391665 O\n0.161108 0.838892 0.838892 O\n0.838892 0.161108 0.838892 O\n0.161108 0.161108 0.161108 O\n0.838892 0.838892 0.161108 O\n0.000000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.000000 0.000000 O\n0.000000 0.000000 0.000000 O\n",
"nsites": 31,
"nelements": 3,
"elements": [
"Ti",
"Si",
"O"
],
"chemical_system": "O-Si-Ti",
"density": 2.216091108776005,
"density_atomic": 0.0627114835073787,
"volume": 494.32732677026377,
"volume_molar": 9.602931430080789,
"formula_full": "Ti4 Si3 O24",
"formula_reduced": "Ti4(SiO8)3",
"formula_anonymous": "A3B4C24",
"energy": -217.97426681,
"energy_per_atom": -7.031427961612903,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -201.48626681,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 13.9281295,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:51.095000Z",
"spacegroup": 215
},
{
"id": "mp-1199408",
"created_at": "2022-09-04T14:42:12.490112Z",
"structure_string": "Ti8 Si40 O104\n1.0\n0.013032 -0.000000 -15.066876\n-10.042256 -10.743516 3.936797\n-10.042256 10.743516 3.936797\nTi Si O\n8 40 104\ndirect\n0.500000 0.500000 0.000000 Ti\n-0.000000 0.000000 0.500000 Ti\n0.500000 0.000000 0.000000 Ti\n-0.000000 0.000000 0.000000 Ti\n0.484968 0.744863 0.995132 Ti\n0.015032 0.004868 0.255137 Ti\n0.515032 0.255137 0.004868 Ti\n0.984968 0.995132 0.744863 Ti\n0.250000 0.814182 0.185818 Si\n0.750000 0.185818 0.814182 Si\n0.385284 0.700191 0.773396 Si\n0.114716 0.226604 0.299809 Si\n0.614716 0.299809 0.226604 Si\n0.885284 0.773396 0.700191 Si\n0.392758 0.993071 0.778088 Si\n0.107242 0.221912 0.006929 Si\n0.607242 0.006929 0.221912 Si\n0.892758 0.778088 0.993071 Si\n0.393340 0.701924 0.173079 Si\n0.106660 0.826921 0.298076 Si\n0.606660 0.298076 0.826921 Si\n0.893340 0.173079 0.701924 Si\n0.400592 0.499215 0.174953 Si\n0.099408 0.825047 0.500785 Si\n0.599408 0.500785 0.825047 Si\n0.900592 0.174953 0.499215 Si\n0.592389 0.797854 0.824704 Si\n0.907611 0.175296 0.202146 Si\n0.407611 0.202146 0.175296 Si\n0.092389 0.824704 0.797854 Si\n0.599690 0.003454 0.826825 Si\n0.900310 0.173175 0.996546 Si\n0.400310 0.996546 0.173175 Si\n0.099690 0.826825 0.003454 Si\n0.600114 0.801226 0.219400 Si\n0.899886 0.780600 0.198774 Si\n0.399886 0.198774 0.780600 Si\n0.100114 0.219400 0.801226 Si\n0.607872 0.504139 0.224148 Si\n0.892128 0.775852 0.495861 Si\n0.392128 0.495861 0.775852 Si\n0.107872 0.224148 0.504139 Si\n0.740391 0.689043 0.811722 Si\n0.759609 0.188278 0.310957 Si\n0.259609 0.310957 0.188278 Si\n0.240391 0.811722 0.689043 Si\n0.750000 0.692629 0.307371 Si\n0.250000 0.307371 0.692629 Si\n0.299974 0.735355 0.707232 O\n0.200026 0.292768 0.264645 O\n0.700026 0.264645 0.292768 O\n0.799974 0.707232 0.735355 O\n0.391950 0.721066 0.880836 O\n0.108050 0.119164 0.278934 O\n0.608050 0.278934 0.119164 O\n0.891950 0.880836 0.721066 O\n0.487225 0.753694 0.754311 O\n0.012775 0.245689 0.246306 O\n0.512775 0.246306 0.245689 O\n0.987225 0.754311 0.753694 O\n0.363911 0.590940 0.750220 O\n0.136089 0.249780 0.409060 O\n0.636089 0.409060 0.249780 O\n0.863911 0.750220 0.590940 O\n0.311683 0.913795 0.709785 O\n0.188317 0.290215 0.086205 O\n0.688317 0.086205 0.290215 O\n0.811683 0.709785 0.913795 O\n0.400570 0.971531 0.884963 O\n0.099430 0.115037 0.028469 O\n0.599430 0.028469 0.115037 O\n0.900570 0.884963 0.971531 O\n0.495592 0.999700 0.757354 O\n0.004408 0.242646 0.000300 O\n0.504408 0.000300 0.242646 O\n0.995592 0.757354 0.999700 O\n0.396428 0.714219 0.066863 O\n0.103572 0.933137 0.285781 O\n0.603572 0.285781 0.933137 O\n0.896428 0.066863 0.714219 O\n0.495073 0.872746 0.014847 O\n0.004927 0.985153 0.127254 O\n0.504927 0.127254 0.985153 O\n0.995073 0.014847 0.872746 O\n0.502596 0.625525 0.984836 O\n0.997404 0.015164 0.374475 O\n0.497404 0.374475 0.015164 O\n0.002596 0.984836 0.625525 O\n0.405561 0.488482 0.069216 O\n0.094439 0.930784 0.511518 O\n0.594439 0.511518 0.930784 O\n0.905561 0.069216 0.488482 O\n0.373557 0.593847 0.191011 O\n0.126443 0.808989 0.406153 O\n0.626443 0.406153 0.808989 O\n0.873557 0.191011 0.593847 O\n0.505000 0.500479 0.243644 O\n0.995000 0.756356 0.499521 O\n0.495000 0.499521 0.756356 O\n0.005000 0.243644 0.500479 O\n0.320776 0.916550 0.201792 O\n0.179224 0.798208 0.083450 O\n0.679224 0.083450 0.798208 O\n0.820776 0.201792 0.916550 O\n0.310172 0.738572 0.197850 O\n0.189828 0.802150 0.261428 O\n0.689828 0.261428 0.802150 O\n0.810172 0.197850 0.738572 O\n0.588043 0.781103 0.930338 O\n0.911957 0.069662 0.218897 O\n0.411957 0.218897 0.069662 O\n0.088043 0.930338 0.781103 O\n0.592367 0.777010 0.111891 O\n0.907633 0.888109 0.222990 O\n0.407633 0.222990 0.888109 O\n0.092367 0.111891 0.777010 O\n0.596533 0.017872 0.932454 O\n0.903467 0.067546 0.982128 O\n0.403467 0.982128 0.067546 O\n0.096533 0.932454 0.017872 O\n0.600436 0.521431 0.116035 O\n0.899564 0.883965 0.478569 O\n0.399564 0.478569 0.883965 O\n0.100436 0.116035 0.521431 O\n0.626399 0.907555 0.816180 O\n0.873601 0.183820 0.092445 O\n0.373601 0.092445 0.183820 O\n0.126399 0.816180 0.907555 O\n0.668571 0.754185 0.795641 O\n0.831429 0.204359 0.245815 O\n0.331429 0.245815 0.204359 O\n0.168571 0.795641 0.754185 O\n0.496478 0.759309 0.239904 O\n0.003522 0.760096 0.240691 O\n0.503522 0.240691 0.760096 O\n0.996478 0.239904 0.759309 O\n0.635149 0.910995 0.242332 O\n0.864851 0.757668 0.089005 O\n0.364851 0.089005 0.757668 O\n0.135149 0.242332 0.910995 O\n0.677918 0.757548 0.285795 O\n0.822082 0.714205 0.242452 O\n0.322082 0.242452 0.714205 O\n0.177918 0.285795 0.757548 O\n0.690670 0.585997 0.288791 O\n0.809330 0.711209 0.414003 O\n0.309330 0.414003 0.711209 O\n0.190670 0.288791 0.585997 O\n0.680574 0.582732 0.800468 O\n0.819426 0.199532 0.417268 O\n0.319426 0.417268 0.199532 O\n0.180574 0.800468 0.582732 O\n",
"nsites": 152,
"nelements": 3,
"elements": [
"Ti",
"Si",
"O"
],
"chemical_system": "O-Si-Ti",
"density": 1.6198131975897074,
"density_atomic": 0.046769199824035705,
"volume": 3250.0021503870994,
"volume_molar": 12.876296328903816,
"formula_full": "Ti8 Si40 O104",
"formula_reduced": "TiSi5O13",
"formula_anonymous": "AB5C13",
"energy": -1250.02495396,
"energy_per_atom": -8.22384838131579,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1178.57695396,
"band_gap": 0.0806999999999997,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 16.0000001,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:39.971000Z",
"spacegroup": 15
},
{
"id": "mp-1041763",
"created_at": "2022-09-04T14:47:04.506414Z",
"structure_string": "Ti8 Si16 O48\n1.0\n5.092261 0.000000 0.000000\n0.000000 10.891663 0.000000\n0.000000 0.000000 18.676810\nTi Si O\n8 16 48\ndirect\n0.440498 0.543113 0.373629 Ti\n0.559502 0.456887 0.626371 Ti\n0.940498 0.456887 0.126371 Ti\n0.059502 0.543113 0.873629 Ti\n0.440498 0.043113 0.126371 Ti\n0.559502 0.956887 0.873629 Ti\n0.940498 0.956887 0.373629 Ti\n0.059502 0.043113 0.626371 Ti\n0.624464 0.169936 0.276565 Si\n0.763800 0.328069 0.973778 Si\n0.736200 0.328069 0.473778 Si\n0.875536 0.669936 0.723435 Si\n0.124464 0.830064 0.223435 Si\n0.375536 0.330064 0.776565 Si\n0.263800 0.171931 0.973778 Si\n0.763800 0.828069 0.526222 Si\n0.736200 0.828069 0.026222 Si\n0.875536 0.169936 0.776565 Si\n0.375536 0.830064 0.723435 Si\n0.624464 0.669936 0.223435 Si\n0.236200 0.671931 0.026222 Si\n0.124464 0.330064 0.276565 Si\n0.236200 0.171931 0.473778 Si\n0.263800 0.671931 0.526222 Si\n0.797317 0.048962 0.823906 O\n0.336789 0.552352 0.575098 O\n0.202683 0.951038 0.176094 O\n0.779564 0.861381 0.440887 O\n0.279564 0.638619 0.440887 O\n0.965741 0.715805 0.544984 O\n0.872851 0.134319 0.691176 O\n0.127149 0.365681 0.191176 O\n0.779564 0.361381 0.059113 O\n0.872851 0.634319 0.808824 O\n0.297317 0.951038 0.676094 O\n0.720436 0.861381 0.940887 O\n0.663211 0.447648 0.424902 O\n0.372851 0.365681 0.691176 O\n0.702683 0.548962 0.176094 O\n0.336789 0.052352 0.924902 O\n0.297317 0.451038 0.823906 O\n0.170321 0.218933 0.795352 O\n0.329679 0.218933 0.295352 O\n0.534259 0.215805 0.455016 O\n0.720436 0.361381 0.559113 O\n0.627149 0.134319 0.191176 O\n0.836789 0.947648 0.575098 O\n0.170321 0.718933 0.704648 O\n0.220436 0.638619 0.940887 O\n0.627149 0.634319 0.308824 O\n0.663211 0.947648 0.075098 O\n0.279564 0.138619 0.059113 O\n0.163211 0.052352 0.424902 O\n0.670321 0.281067 0.795352 O\n0.202683 0.451038 0.323906 O\n0.829679 0.281067 0.295352 O\n0.829679 0.781067 0.204648 O\n0.836789 0.447648 0.924902 O\n0.220436 0.138619 0.559113 O\n0.163211 0.552352 0.075098 O\n0.329679 0.718933 0.204648 O\n0.034259 0.284195 0.455016 O\n0.465741 0.284195 0.955016 O\n0.670321 0.781067 0.704648 O\n0.465741 0.784195 0.544984 O\n0.534259 0.715805 0.044984 O\n0.034259 0.784195 0.044984 O\n0.372851 0.865681 0.808824 O\n0.702683 0.048962 0.323906 O\n0.965741 0.215805 0.955016 O\n0.127149 0.865681 0.308824 O\n0.797317 0.548962 0.676094 O\n",
"nsites": 72,
"nelements": 3,
"elements": [
"Ti",
"Si",
"O"
],
"chemical_system": "O-Si-Ti",
"density": 2.5652885417780658,
"density_atomic": 0.06950642401780495,
"volume": 1035.875475072006,
"volume_molar": 8.664149889882626,
"formula_full": "Ti8 Si16 O48",
"formula_reduced": "Ti(SiO3)2",
"formula_anonymous": "AB2C6",
"energy": -625.13929132,
"energy_per_atom": -8.682490157222222,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -592.16329132,
"band_gap": 4.0901,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.00145,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:54.130000Z",
"spacegroup": 61
},
{
"id": "mp-1095481",
"created_at": "2022-09-04T14:46:03.606860Z",
"structure_string": "Ti2 Si2 O8\n1.0\n2.675139 -4.039018 0.000000\n2.675139 4.039018 0.000000\n0.000000 0.000000 6.278457\nTi Si O\n2 2 8\ndirect\n0.000000 0.000000 0.000000 Ti\n0.000000 0.000000 0.500000 Ti\n0.652730 0.347270 0.750000 Si\n0.347270 0.652730 0.250000 Si\n0.771835 0.228165 0.957254 O\n0.228165 0.771835 0.042746 O\n0.771835 0.228165 0.542746 O\n0.228165 0.771835 0.457254 O\n0.278773 0.217598 0.750000 O\n0.217598 0.278773 0.250000 O\n0.721227 0.782402 0.250000 O\n0.782402 0.721227 0.750000 O\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Ti",
"Si",
"O"
],
"chemical_system": "O-Si-Ti",
"density": 3.425683571368069,
"density_atomic": 0.08844559027736582,
"volume": 135.67663421509133,
"volume_molar": 6.808864909052601,
"formula_full": "Ti2 Si2 O8",
"formula_reduced": "TiSiO4",
"formula_anonymous": "ABC4",
"energy": -104.97018335,
"energy_per_atom": -8.747515279166667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -99.47418335,
"band_gap": 1.6536999999999995,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 7.27e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:21.007000Z",
"spacegroup": 63
},
{
"id": "mp-1163922",
"created_at": "2022-09-04T14:46:02.238082Z",
"structure_string": "Y8 Ti12 Si12 O48\n1.0\n-6.168531 6.168531 6.168531\n6.168531 -6.168531 6.168531\n6.168531 6.168531 -6.168531\nY Ti Si O\n8 12 12 48\ndirect\n0.000000 0.000000 0.500000 Y\n0.000000 0.000000 0.000000 Y\n0.500000 0.000000 0.000000 Y\n0.000000 0.500000 0.000000 Y\n0.500000 0.500000 0.000000 Y\n0.000000 0.500000 0.500000 Y\n0.500000 0.000000 0.500000 Y\n0.500000 0.500000 0.500000 Y\n0.875000 0.625000 0.250000 Ti\n0.625000 0.250000 0.875000 Ti\n0.875000 0.750000 0.625000 Ti\n0.750000 0.625000 0.875000 Ti\n0.250000 0.875000 0.625000 Ti\n0.625000 0.875000 0.750000 Ti\n0.125000 0.375000 0.750000 Ti\n0.375000 0.750000 0.125000 Ti\n0.125000 0.250000 0.375000 Ti\n0.250000 0.375000 0.125000 Ti\n0.750000 0.125000 0.375000 Ti\n0.375000 0.125000 0.250000 Ti\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\n0.478082 0.371941 0.272631 O\n0.294549 0.893859 0.021918 O\n0.606141 0.900689 0.128059 O\n0.599311 0.205451 0.227369 O\n0.128059 0.021918 0.227369 O\n0.205451 0.227369 0.599311 O\n0.205451 0.478082 0.606141 O\n0.227369 0.599311 0.205451 O\n0.371941 0.599311 0.893859 O\n0.900689 0.272631 0.294549 O\n0.272631 0.294549 0.900689 O\n0.227369 0.128059 0.021918 O\n0.478082 0.606141 0.205451 O\n0.893859 0.371941 0.599311 O\n0.021918 0.227369 0.128059 O\n0.606141 0.205451 0.478082 O\n0.599311 0.893859 0.371941 O\n0.021918 0.294549 0.893859 O\n0.900689 0.128059 0.606141 O\n0.628059 0.400689 0.106141 O\n0.371941 0.272631 0.478082 O\n0.272631 0.478082 0.371941 O\n0.893859 0.021918 0.294549 O\n0.294549 0.900689 0.272631 O\n0.521918 0.628059 0.727369 O\n0.705451 0.106141 0.978082 O\n0.393859 0.099311 0.871941 O\n0.400689 0.794549 0.772631 O\n0.871941 0.978082 0.772631 O\n0.794549 0.772631 0.400689 O\n0.794549 0.521918 0.393859 O\n0.772631 0.400689 0.794549 O\n0.705451 0.099311 0.727369 O\n0.106141 0.978082 0.705451 O\n0.727369 0.521918 0.628059 O\n0.628059 0.727369 0.521918 O\n0.871941 0.393859 0.099311 O\n0.099311 0.871941 0.393859 O\n0.978082 0.705451 0.106141 O\n0.400689 0.106141 0.628059 O\n0.393859 0.794549 0.521918 O\n0.978082 0.772631 0.871941 O\n0.106141 0.628059 0.400689 O\n0.521918 0.393859 0.794549 O\n0.772631 0.871941 0.978082 O\n0.727369 0.705451 0.099311 O\n0.099311 0.727369 0.705451 O\n0.128059 0.606141 0.900689 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Y",
"Ti",
"Si",
"O"
],
"chemical_system": "O-Si-Ti-Y",
"density": 4.228238597737915,
"density_atomic": 0.085208857217766,
"volume": 938.8695331935521,
"volume_molar": 7.067505605208829,
"formula_full": "Y8 Ti12 Si12 O48",
"formula_reduced": "Y2Ti3(SiO4)3",
"formula_anonymous": "A2B3C3D12",
"energy": -694.7598723,
"energy_per_atom": -8.68449840375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -661.7838723,
"band_gap": 0.3182,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 23.8071516,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:18.926000Z",
"spacegroup": 230
},
{
"id": "mp-1259911",
"created_at": "2022-09-04T14:46:24.697743Z",
"structure_string": "Ti4 Zn6 Si8 O28\n1.0\n3.855840 8.349884 0.000000\n-3.855840 8.349884 0.000000\n0.000000 5.185816 8.321376\nTi Zn Si O\n4 6 8 28\ndirect\n0.814121 0.185879 0.750000 Ti\n0.185879 0.814121 0.250000 Ti\n0.000000 0.000000 0.000000 Ti\n0.000000 0.000000 0.500000 Ti\n0.072511 0.283866 0.088817 Zn\n0.716134 0.927489 0.411183 Zn\n0.283866 0.072511 0.588817 Zn\n0.393881 0.606119 0.750000 Zn\n0.927489 0.716134 0.911183 Zn\n0.606119 0.393881 0.250000 Zn\n0.523963 0.107155 0.711457 Si\n0.107155 0.523963 0.211457 Si\n0.524661 0.234046 0.099381 Si\n0.234046 0.524661 0.599381 Si\n0.892845 0.476037 0.788543 Si\n0.475339 0.765954 0.900619 Si\n0.765954 0.475339 0.400619 Si\n0.476037 0.892845 0.288543 Si\n0.842170 0.289222 0.339339 O\n0.943976 0.890073 0.413792 O\n0.458746 0.646542 0.089282 O\n0.890073 0.943976 0.913792 O\n0.258681 0.939890 0.324003 O\n0.051587 0.512068 0.623869 O\n0.646542 0.458746 0.589282 O\n0.060110 0.741319 0.175997 O\n0.948413 0.487932 0.376131 O\n0.643140 0.666484 0.265669 O\n0.056024 0.109927 0.586208 O\n0.741319 0.060110 0.675997 O\n0.487932 0.948413 0.876131 O\n0.289222 0.842170 0.839339 O\n0.666484 0.643140 0.765669 O\n0.939890 0.258681 0.824003 O\n0.896870 0.512282 0.933996 O\n0.356860 0.333516 0.734331 O\n0.487718 0.103130 0.566004 O\n0.333516 0.356860 0.234331 O\n0.512068 0.051587 0.123869 O\n0.109927 0.056024 0.086208 O\n0.512282 0.896870 0.433996 O\n0.541254 0.353458 0.910718 O\n0.103130 0.487718 0.066004 O\n0.353458 0.541254 0.410718 O\n0.710778 0.157830 0.160661 O\n0.157830 0.710778 0.660661 O\n",
"nsites": 46,
"nelements": 4,
"elements": [
"Ti",
"Zn",
"Si",
"O"
],
"chemical_system": "O-Si-Ti-Zn",
"density": 3.894196231132281,
"density_atomic": 0.08584860521768309,
"volume": 535.8269931510189,
"volume_molar": 7.014838208180416,
"formula_full": "Ti4 Zn6 Si8 O28",
"formula_reduced": "Ti2Zn3(Si2O7)2",
"formula_anonymous": "A2B3C4D14",
"energy": -349.41453257,
"energy_per_atom": -7.595968099347826,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -330.17853257,
"band_gap": 0.2259999999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 5.78e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:34.942000Z",
"spacegroup": 15
},
{
"id": "mp-1041488",
"created_at": "2022-09-04T14:43:52.949133Z",
"structure_string": "Ti8 Zn8 Si16 O48\n1.0\n5.304968 0.000000 0.000000\n0.000000 9.151383 0.000000\n0.000000 0.000000 18.637418\nTi Zn Si O\n8 8 16 48\ndirect\n0.361257 0.977704 0.878725 Ti\n0.638743 0.022296 0.121275 Ti\n0.861257 0.022296 0.621275 Ti\n0.138743 0.977704 0.378725 Ti\n0.361257 0.477704 0.621275 Ti\n0.638743 0.522296 0.378725 Ti\n0.861257 0.522296 0.878725 Ti\n0.138743 0.477704 0.121275 Ti\n0.621863 0.150173 0.375247 Zn\n0.378137 0.849827 0.624753 Zn\n0.621863 0.650173 0.124753 Zn\n0.121863 0.849827 0.124753 Zn\n0.878137 0.150173 0.875247 Zn\n0.378137 0.349827 0.875247 Zn\n0.121863 0.349827 0.375247 Zn\n0.878137 0.650173 0.624753 Zn\n0.554129 0.660801 0.769059 Si\n0.702892 0.835316 0.474592 Si\n0.797108 0.835316 0.974592 Si\n0.945871 0.160801 0.230941 Si\n0.054129 0.339199 0.730941 Si\n0.445871 0.839199 0.269059 Si\n0.202892 0.664684 0.474592 Si\n0.702892 0.335316 0.025408 Si\n0.797108 0.335316 0.525408 Si\n0.945871 0.660801 0.269059 Si\n0.445871 0.339199 0.230941 Si\n0.554129 0.160801 0.730941 Si\n0.297108 0.164684 0.525408 Si\n0.054129 0.839199 0.769059 Si\n0.297108 0.664684 0.974592 Si\n0.202892 0.164684 0.025408 Si\n0.946246 0.502854 0.308019 O\n0.293049 0.017543 0.065978 O\n0.053754 0.497146 0.691981 O\n0.712262 0.339264 0.937271 O\n0.212262 0.160736 0.937271 O\n0.904202 0.201897 0.051303 O\n0.956676 0.660732 0.181306 O\n0.043324 0.839268 0.681306 O\n0.712262 0.839264 0.562729 O\n0.956676 0.160732 0.318694 O\n0.446246 0.497146 0.191981 O\n0.787738 0.339264 0.437271 O\n0.706951 0.982457 0.934022 O\n0.456676 0.839268 0.181306 O\n0.553754 0.002854 0.691981 O\n0.293049 0.517543 0.434022 O\n0.446246 0.997146 0.308019 O\n0.171379 0.770990 0.299803 O\n0.328621 0.770990 0.799803 O\n0.595798 0.701897 0.948697 O\n0.787738 0.839264 0.062729 O\n0.543324 0.660732 0.681306 O\n0.793049 0.482457 0.065978 O\n0.171379 0.270990 0.200197 O\n0.287738 0.160736 0.437271 O\n0.543324 0.160732 0.818694 O\n0.706951 0.482457 0.565978 O\n0.212262 0.660736 0.562729 O\n0.206951 0.517543 0.934022 O\n0.671379 0.729010 0.299803 O\n0.053754 0.997146 0.808019 O\n0.828621 0.729010 0.799803 O\n0.828621 0.229010 0.700197 O\n0.793049 0.982457 0.434022 O\n0.287738 0.660736 0.062729 O\n0.206951 0.017543 0.565978 O\n0.328621 0.270990 0.700197 O\n0.095798 0.798103 0.948697 O\n0.404202 0.798103 0.448697 O\n0.671379 0.229010 0.200197 O\n0.404202 0.298103 0.051303 O\n0.595798 0.201897 0.551303 O\n0.095798 0.298103 0.551303 O\n0.456676 0.339268 0.318694 O\n0.553754 0.502854 0.808019 O\n0.904202 0.701897 0.448697 O\n0.043324 0.339268 0.818694 O\n0.946246 0.002854 0.191981 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Ti",
"Zn",
"Si",
"O"
],
"chemical_system": "O-Si-Ti-Zn",
"density": 3.897227604748808,
"density_atomic": 0.0884167894838055,
"volume": 904.8055292106357,
"volume_molar": 6.811082821665925,
"formula_full": "Ti8 Zn8 Si16 O48",
"formula_reduced": "TiZn(SiO3)2",
"formula_anonymous": "ABC2D6",
"energy": -613.91740156,
"energy_per_atom": -7.6739675195000006,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -580.94140156,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 15.8156872,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:21.853000Z",
"spacegroup": 61
},
{
"id": "mp-1254352",
"created_at": "2022-09-04T14:41:46.930724Z",
"structure_string": "Ti8 Zn12 Si12 O48\n1.0\n-5.983294 5.983294 5.983294\n5.983294 -5.983294 5.983294\n5.983294 5.983294 -5.983294\nTi Zn Si O\n8 12 12 48\ndirect\n0.500000 0.000000 0.000000 Ti\n0.500000 0.500000 0.000000 Ti\n0.000000 0.500000 0.500000 Ti\n0.000000 0.000000 0.500000 Ti\n0.500000 0.500000 0.500000 Ti\n0.000000 0.500000 0.000000 Ti\n0.500000 0.000000 0.500000 Ti\n0.000000 0.000000 0.000000 Ti\n0.250000 0.375000 0.125000 Zn\n0.750000 0.125000 0.375000 Zn\n0.375000 0.125000 0.250000 Zn\n0.125000 0.375000 0.750000 Zn\n0.250000 0.875000 0.625000 Zn\n0.125000 0.250000 0.375000 Zn\n0.625000 0.250000 0.875000 Zn\n0.750000 0.625000 0.875000 Zn\n0.875000 0.750000 0.625000 Zn\n0.875000 0.625000 0.250000 Zn\n0.625000 0.875000 0.750000 Zn\n0.375000 0.750000 0.125000 Zn\n0.125000 0.750000 0.875000 Si\n0.875000 0.250000 0.125000 Si\n0.750000 0.375000 0.625000 Si\n0.125000 0.875000 0.250000 Si\n0.250000 0.125000 0.875000 Si\n0.375000 0.625000 0.750000 Si\n0.375000 0.250000 0.625000 Si\n0.875000 0.125000 0.750000 Si\n0.625000 0.375000 0.250000 Si\n0.750000 0.875000 0.125000 Si\n0.250000 0.625000 0.375000 Si\n0.625000 0.750000 0.375000 Si\n0.585156 0.892821 0.377369 O\n0.377369 0.585156 0.892821 O\n0.292213 0.307665 0.914844 O\n0.484548 0.607179 0.192335 O\n0.307665 0.892821 0.015452 O\n0.122631 0.015452 0.207787 O\n0.377369 0.292213 0.484548 O\n0.892821 0.377369 0.585156 O\n0.192335 0.207787 0.585156 O\n0.484548 0.377369 0.292213 O\n0.892821 0.015452 0.307665 O\n0.607179 0.914844 0.122631 O\n0.914844 0.122631 0.607179 O\n0.292213 0.484548 0.377369 O\n0.585156 0.192335 0.207787 O\n0.207787 0.585156 0.192335 O\n0.015452 0.307665 0.892821 O\n0.914844 0.292213 0.307665 O\n0.015452 0.207787 0.122631 O\n0.807665 0.792213 0.414844 O\n0.192335 0.484548 0.607179 O\n0.607179 0.192335 0.484548 O\n0.207787 0.122631 0.015452 O\n0.122631 0.607179 0.914844 O\n0.414844 0.107179 0.622631 O\n0.622631 0.414844 0.107179 O\n0.707787 0.692335 0.085156 O\n0.515452 0.392821 0.807665 O\n0.692335 0.107179 0.984548 O\n0.877369 0.984548 0.792213 O\n0.622631 0.707787 0.515452 O\n0.107179 0.622631 0.414844 O\n0.877369 0.392821 0.085156 O\n0.792213 0.877369 0.984548 O\n0.392821 0.807665 0.515452 O\n0.692335 0.085156 0.707787 O\n0.807665 0.515452 0.392821 O\n0.984548 0.792213 0.877369 O\n0.085156 0.707787 0.692335 O\n0.984548 0.692335 0.107179 O\n0.792213 0.414844 0.807665 O\n0.414844 0.807665 0.792213 O\n0.707787 0.515452 0.622631 O\n0.085156 0.877369 0.392821 O\n0.392821 0.085156 0.877369 O\n0.107179 0.984548 0.692335 O\n0.515452 0.622631 0.707787 O\n0.307665 0.914844 0.292213 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Ti",
"Zn",
"Si",
"O"
],
"chemical_system": "O-Si-Ti-Zn",
"density": 4.404911321944205,
"density_atomic": 0.09337034554013839,
"volume": 856.8030838614526,
"volume_molar": 6.449735968269689,
"formula_full": "Ti8 Zn12 Si12 O48",
"formula_reduced": "Ti2Zn3(SiO4)3",
"formula_anonymous": "A2B3C3D12",
"energy": -594.50383005,
"energy_per_atom": -7.431297875625001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -561.52783005,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.9489277,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:23.835000Z",
"spacegroup": 230
}
]
}