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=is_theoretical&page=12162",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_theoretical&page=12160",
"results": [
{
"id": "mp-1226775",
"created_at": "2022-09-04T14:42:12.729807Z",
"structure_string": "Cd2 Pd2 F8\n1.0\n5.514888 0.000000 0.000000\n0.000000 5.517633 0.000000\n0.000000 0.104060 5.538217\nCd Pd F\n2 2 8\ndirect\n0.500000 0.000000 0.500000 Cd\n0.000000 0.500000 0.500000 Cd\n0.500000 0.500000 0.000000 Pd\n0.000000 0.000000 0.000000 Pd\n0.831215 0.671767 0.838967 F\n0.331215 0.828233 0.161033 F\n0.160225 0.157607 0.666794 F\n0.660225 0.342393 0.333206 F\n0.168785 0.328233 0.161033 F\n0.668785 0.171767 0.838967 F\n0.839775 0.842393 0.333206 F\n0.339775 0.657607 0.666794 F\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Cd",
"Pd",
"F"
],
"chemical_system": "Cd-F-Pd",
"density": 5.810096614644753,
"density_atomic": 0.07120684936522036,
"volume": 168.52311409611633,
"volume_molar": 8.457249286669606,
"formula_full": "Cd2 Pd2 F8",
"formula_reduced": "CdPdF4",
"formula_anonymous": "ABC4",
"energy": -50.387142,
"energy_per_atom": -4.1989285,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -46.691142,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.000014,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:38.149000Z",
"spacegroup": 14
},
{
"id": "mp-1219706",
"created_at": "2022-09-04T14:42:12.741734Z",
"structure_string": "Pr1 Th1 N2\n1.0\n3.677031 0.000000 0.000000\n0.000000 3.677031 0.000000\n0.000000 0.000000 5.173293\nPr Th N\n1 1 2\ndirect\n0.000000 0.000000 0.500000 Pr\n0.500000 0.500000 0.000000 Th\n0.000000 0.000000 0.000000 N\n0.500000 0.500000 0.500000 N\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Pr",
"Th",
"N"
],
"chemical_system": "N-Pr-Th",
"density": 9.518916647500234,
"density_atomic": 0.057187134073361,
"volume": 69.94580275466691,
"volume_molar": 10.530586743994997,
"formula_full": "Pr1 Th1 N2",
"formula_reduced": "PrThN2",
"formula_anonymous": "ABC2",
"energy": -35.42465141,
"energy_per_atom": -8.8561628525,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -34.70265141,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002522,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:39.232000Z",
"spacegroup": 123
},
{
"id": "mp-1211172",
"created_at": "2022-09-04T14:42:12.836445Z",
"structure_string": "Mn24 Te20 O64\n1.0\n0.000000 -10.715962 0.000000\n-11.555765 0.000000 0.000000\n0.000000 0.000000 -13.437997\nMn Te O\n24 20 64\ndirect\n0.929539 0.749964 0.991860 Mn\n0.070461 0.250036 0.008140 Mn\n0.070461 0.750036 0.491860 Mn\n0.429539 0.250036 0.008140 Mn\n0.929539 0.249964 0.508140 Mn\n0.570461 0.749964 0.991860 Mn\n0.570461 0.249964 0.508140 Mn\n0.429539 0.750036 0.491860 Mn\n0.909672 0.749918 0.729168 Mn\n0.090328 0.250082 0.270832 Mn\n0.090328 0.750082 0.229168 Mn\n0.409672 0.250082 0.270832 Mn\n0.909672 0.249918 0.770832 Mn\n0.590328 0.749918 0.729168 Mn\n0.590328 0.249918 0.770832 Mn\n0.409672 0.750082 0.229168 Mn\n0.425402 0.984167 0.893158 Mn\n0.574598 0.015833 0.106842 Mn\n0.574598 0.515833 0.393158 Mn\n0.925402 0.015833 0.106842 Mn\n0.425402 0.484167 0.606842 Mn\n0.074598 0.984167 0.893158 Mn\n0.074598 0.484167 0.606842 Mn\n0.925402 0.515833 0.393158 Mn\n0.750000 0.802115 0.183064 Te\n0.250000 0.197885 0.816936 Te\n0.250000 0.697885 0.683064 Te\n0.750000 0.302115 0.316936 Te\n0.750000 0.963994 0.863680 Te\n0.250000 0.036006 0.136320 Te\n0.250000 0.536006 0.363680 Te\n0.750000 0.463994 0.636320 Te\n0.750000 0.779339 0.494083 Te\n0.250000 0.220661 0.505917 Te\n0.250000 0.720661 0.994083 Te\n0.750000 0.279339 0.005917 Te\n0.964770 0.992759 0.363810 Te\n0.035230 0.007241 0.636190 Te\n0.035230 0.507241 0.863810 Te\n0.464770 0.007241 0.636190 Te\n0.964770 0.492759 0.136190 Te\n0.535230 0.992759 0.363810 Te\n0.535230 0.492759 0.136190 Te\n0.464770 0.507241 0.863810 Te\n0.921693 0.632857 0.856833 O\n0.078307 0.367143 0.143167 O\n0.078307 0.867143 0.356833 O\n0.421693 0.367143 0.143167 O\n0.921693 0.132857 0.643167 O\n0.578307 0.632857 0.856833 O\n0.578307 0.132857 0.643167 O\n0.421693 0.867143 0.356833 O\n0.439057 0.674515 0.650627 O\n0.560943 0.325485 0.349373 O\n0.560943 0.825485 0.150627 O\n0.939057 0.325485 0.349373 O\n0.439057 0.174515 0.849373 O\n0.060943 0.674515 0.650627 O\n0.060943 0.174515 0.849373 O\n0.939057 0.825485 0.150627 O\n0.750000 0.217971 0.441556 O\n0.250000 0.782029 0.558444 O\n0.250000 0.282029 0.941556 O\n0.750000 0.717971 0.058444 O\n0.750000 0.722266 0.628078 O\n0.250000 0.277734 0.371922 O\n0.250000 0.777734 0.128078 O\n0.750000 0.222266 0.871922 O\n0.885048 0.940549 0.956079 O\n0.114952 0.059451 0.043921 O\n0.114952 0.559451 0.456079 O\n0.385048 0.059451 0.043921 O\n0.885048 0.440549 0.543921 O\n0.614952 0.940549 0.956079 O\n0.614952 0.440549 0.543921 O\n0.385048 0.559451 0.456079 O\n0.750000 0.809405 0.819171 O\n0.250000 0.190595 0.180829 O\n0.250000 0.690595 0.319171 O\n0.750000 0.309405 0.680829 O\n0.955964 0.899165 0.550090 O\n0.044036 0.100835 0.449910 O\n0.044036 0.600835 0.050090 O\n0.455964 0.100835 0.449910 O\n0.955964 0.399165 0.949910 O\n0.544036 0.899165 0.550090 O\n0.544036 0.399165 0.949910 O\n0.455964 0.600835 0.050090 O\n0.984007 0.925655 0.754276 O\n0.015993 0.074345 0.245724 O\n0.015993 0.574345 0.254276 O\n0.484007 0.074345 0.245724 O\n0.984007 0.425655 0.745724 O\n0.515993 0.925655 0.754276 O\n0.515993 0.425655 0.745724 O\n0.484007 0.574345 0.254276 O\n0.385412 0.811079 0.945080 O\n0.614588 0.188921 0.054920 O\n0.614588 0.688921 0.445080 O\n0.885412 0.188921 0.054920 O\n0.385412 0.311079 0.554920 O\n0.114588 0.811079 0.945080 O\n0.114588 0.311079 0.554920 O\n0.885412 0.688921 0.445080 O\n0.750000 0.968756 0.169181 O\n0.250000 0.031244 0.830819 O\n0.250000 0.531244 0.669181 O\n0.750000 0.468756 0.330819 O\n",
"nsites": 108,
"nelements": 3,
"elements": [
"Mn",
"Te",
"O"
],
"chemical_system": "Mn-O-Te",
"density": 4.884170065725322,
"density_atomic": 0.06490218969337924,
"volume": 1664.042469294641,
"volume_molar": 9.278794426583618,
"formula_full": "Mn24 Te20 O64",
"formula_reduced": "Mn6Te5O16",
"formula_anonymous": "A5B6C16",
"energy": -792.99545646,
"energy_per_atom": -7.342550522777778,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -708.99545646,
"band_gap": 1.9623,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 119.9999923,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:37.164000Z",
"spacegroup": 62
},
{
"id": "mp-1101719",
"created_at": "2022-09-04T14:42:12.836432Z",
"structure_string": "Na2 Cr6 O16\n1.0\n5.575876 0.000000 0.000000\n0.000000 6.728614 0.000000\n0.000000 0.000000 8.664836\nNa Cr O\n2 6 16\ndirect\n0.000000 0.500000 0.000000 Na\n0.500000 0.000000 0.500000 Na\n0.000000 0.000000 0.000000 Cr\n0.000000 0.276518 0.648438 Cr\n0.000000 0.723482 0.351562 Cr\n0.500000 0.776518 0.851562 Cr\n0.500000 0.500000 0.500000 Cr\n0.500000 0.223482 0.148438 Cr\n0.000000 0.920744 0.231355 O\n0.000000 0.079256 0.768645 O\n0.000000 0.477534 0.745812 O\n0.000000 0.522466 0.254188 O\n0.751451 0.784098 0.964046 O\n0.751451 0.215902 0.035954 O\n0.748549 0.715902 0.464046 O\n0.748549 0.284098 0.535954 O\n0.500000 0.420744 0.268645 O\n0.500000 0.977534 0.754188 O\n0.500000 0.022466 0.245812 O\n0.500000 0.579256 0.731355 O\n0.251451 0.715902 0.464046 O\n0.251451 0.284098 0.535954 O\n0.248549 0.215902 0.035954 O\n0.248549 0.784098 0.964046 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Na",
"Cr",
"O"
],
"chemical_system": "Cr-Na-O",
"density": 3.136032706946577,
"density_atomic": 0.07382648179114153,
"volume": 325.0866006035218,
"volume_molar": 8.157155283434623,
"formula_full": "Na2 Cr6 O16",
"formula_reduced": "NaCr3O8",
"formula_anonymous": "AB3C8",
"energy": -184.75732536,
"energy_per_atom": -7.69822189,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -161.77132536,
"band_gap": 2.0164,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 6.0033187,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:35.431000Z",
"spacegroup": 58
},
{
"id": "mp-1221085",
"created_at": "2022-09-04T14:42:12.839888Z",
"structure_string": "Na1 Ce1 Mo2 O8\n1.0\n-2.694289 2.694289 5.811342\n2.694289 -2.694289 5.811342\n2.694289 2.694289 -5.811342\nNa Ce Mo O\n1 1 2 8\ndirect\n0.750000 0.250000 0.500000 Na\n0.500000 0.500000 0.000000 Ce\n0.250000 0.750000 0.500000 Mo\n0.000000 0.000000 0.000000 Mo\n0.401234 0.522702 0.601176 O\n0.921526 0.800058 0.398824 O\n0.068432 0.157334 0.391222 O\n0.766112 0.677211 0.608778 O\n0.842666 0.233888 0.911099 O\n0.322789 0.931568 0.088901 O\n0.199942 0.598766 0.121468 O\n0.477298 0.078474 0.878532 O\n",
"nsites": 12,
"nelements": 4,
"elements": [
"Na",
"Ce",
"Mo",
"O"
],
"chemical_system": "Ce-Mo-Na-O",
"density": 4.752852474084056,
"density_atomic": 0.07111422215167171,
"volume": 168.74261767788894,
"volume_molar": 8.468264965559262,
"formula_full": "Na1 Ce1 Mo2 O8",
"formula_reduced": "NaCe(MoO4)2",
"formula_anonymous": "ABC2D8",
"energy": -98.40571131000002,
"energy_per_atom": -8.2004759425,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -86.50571131,
"band_gap": 0.1137999999999994,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.0037193,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:40.669000Z",
"spacegroup": 82
},
{
"id": "mp-1226854",
"created_at": "2022-09-04T14:42:12.750326Z",
"structure_string": "Ce4 Sn1 O10\n1.0\n15.663981 -1.914758 0.000000\n15.663981 1.914758 0.000000\n15.429922 0.000000 3.308189\nCe Sn O\n4 1 10\ndirect\n0.602544 0.602544 0.602544 Ce\n0.200727 0.200727 0.200727 Ce\n0.799273 0.799273 0.799273 Ce\n0.397456 0.397456 0.397456 Ce\n0.000000 0.000000 0.000000 Sn\n0.046153 0.046153 0.046153 O\n0.850213 0.850213 0.850213 O\n0.448871 0.448871 0.448871 O\n0.652834 0.652834 0.652834 O\n0.252262 0.252262 0.252262 O\n0.347166 0.347166 0.347166 O\n0.149787 0.149787 0.149787 O\n0.747738 0.747738 0.747738 O\n0.953847 0.953847 0.953847 O\n0.551129 0.551129 0.551129 O\n",
"nsites": 15,
"nelements": 3,
"elements": [
"Ce",
"Sn",
"O"
],
"chemical_system": "Ce-O-Sn",
"density": 7.022013542701732,
"density_atomic": 0.07558835773180657,
"volume": 198.44325832850052,
"volume_molar": 7.967021563515149,
"formula_full": "Ce4 Sn1 O10",
"formula_reduced": "Ce4SnO10",
"formula_anonymous": "AB4C10",
"energy": -129.58245302,
"energy_per_atom": -8.638830201333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -122.71245301999998,
"band_gap": 1.8258,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.1454481,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:39.795000Z",
"spacegroup": 166
},
{
"id": "mp-1226920",
"created_at": "2022-09-04T14:42:12.765153Z",
"structure_string": "Ce2 Al11 Pd3\n1.0\n4.262779 0.000000 0.000000\n0.000000 4.262779 0.000000\n0.000000 0.000000 16.898018\nCe Al Pd\n2 11 3\ndirect\n0.000000 0.000000 0.998767 Ce\n0.000000 0.000000 0.502260 Ce\n0.500000 0.000000 0.338437 Al\n0.500000 0.000000 0.834077 Al\n0.000000 0.500000 0.338437 Al\n0.000000 0.500000 0.834077 Al\n0.500000 0.000000 0.166115 Al\n0.500000 0.000000 0.665742 Al\n0.000000 0.500000 0.166115 Al\n0.000000 0.500000 0.665742 Al\n0.500000 0.500000 0.926724 Al\n0.500000 0.500000 0.073118 Al\n0.500000 0.500000 0.568577 Al\n0.000000 0.000000 0.248340 Pd\n0.000000 0.000000 0.750873 Pd\n0.500000 0.500000 0.422601 Pd\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Ce",
"Al",
"Pd"
],
"chemical_system": "Al-Ce-Pd",
"density": 4.8470301785843475,
"density_atomic": 0.05210730104963325,
"volume": 307.0586976815337,
"volume_molar": 11.55719186887801,
"formula_full": "Ce2 Al11 Pd3",
"formula_reduced": "Ce2Al11Pd3",
"formula_anonymous": "A2B3C11",
"energy": -77.39583366,
"energy_per_atom": -4.83723960375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -77.39583366,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.9777136,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:40.674000Z",
"spacegroup": 99
},
{
"id": "mp-676309",
"created_at": "2022-09-04T14:42:12.768880Z",
"structure_string": "Sr11 Ru10 O33\n1.0\n8.894832 0.000000 0.000000\n-3.565027 8.205745 0.000000\n-0.019002 -2.002954 9.527350\nSr Ru O\n11 10 33\ndirect\n0.385001 0.256675 0.042955 Sr\n0.213569 0.828131 0.127342 Sr\n0.043516 0.341840 0.211927 Sr\n0.872596 0.915306 0.300322 Sr\n0.681142 0.456294 0.408957 Sr\n0.500000 0.000000 0.500000 Sr\n0.318858 0.543706 0.591043 Sr\n0.127404 0.084694 0.699678 Sr\n0.956484 0.658160 0.788073 Sr\n0.786431 0.171869 0.872658 Sr\n0.614999 0.743325 0.957045 Sr\n0.815774 0.544853 0.090751 Ru\n0.636832 0.089788 0.182801 Ru\n0.451874 0.635741 0.271340 Ru\n0.270512 0.181005 0.366525 Ru\n0.090570 0.724451 0.452049 Ru\n0.909430 0.275549 0.547951 Ru\n0.729488 0.818995 0.633475 Ru\n0.548126 0.364259 0.728660 Ru\n0.363168 0.910212 0.817199 Ru\n0.184226 0.455147 0.909249 Ru\n0.904886 0.761813 0.049542 O\n0.723550 0.311230 0.140594 O\n0.808367 0.045940 0.095668 O\n0.500000 0.000000 0.000000 O\n0.541100 0.861229 0.227582 O\n0.633515 0.585777 0.182586 O\n0.317470 0.546890 0.087889 O\n0.362362 0.407679 0.320537 O\n0.142508 0.095596 0.193323 O\n0.449177 0.137901 0.279170 O\n0.183054 0.955621 0.412935 O\n0.273477 0.681928 0.364665 O\n0.951457 0.631944 0.272482 O\n0.000000 0.500000 0.500000 O\n0.089823 0.230857 0.458702 O\n0.768147 0.179543 0.366878 O\n0.816946 0.044379 0.587065 O\n0.910177 0.769143 0.541298 O\n0.586378 0.722644 0.448873 O\n0.637638 0.592321 0.679463 O\n0.726523 0.318072 0.635335 O\n0.413622 0.277356 0.551127 O\n0.458900 0.138771 0.772418 O\n0.550823 0.862099 0.720830 O\n0.231853 0.820457 0.633122 O\n0.276450 0.688770 0.859406 O\n0.366485 0.414223 0.817414 O\n0.048543 0.368056 0.727518 O\n0.095114 0.238187 0.950458 O\n0.191633 0.954060 0.904332 O\n0.857492 0.904404 0.806677 O\n0.000000 0.500000 0.000000 O\n0.682530 0.453110 0.912111 O\n",
"nsites": 54,
"nelements": 3,
"elements": [
"Sr",
"Ru",
"O"
],
"chemical_system": "O-Ru-Sr",
"density": 5.975790063616171,
"density_atomic": 0.07765436510646767,
"volume": 695.3891120732691,
"volume_molar": 7.755057621993781,
"formula_full": "Sr11 Ru10 O33",
"formula_reduced": "Sr11Ru10O33",
"formula_anonymous": "A10B11C33",
"energy": -392.08189995,
"energy_per_atom": -7.260775925,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -369.41089995,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 13.639781,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:34.813000Z",
"spacegroup": 2
},
{
"id": "mp-776046",
"created_at": "2022-09-04T14:42:12.805403Z",
"structure_string": "Ti1 Fe3 Sb2 P6 O24\n1.0\n7.758445 -4.371900 0.000000\n7.758445 4.371900 0.000000\n5.294871 0.000000 7.160400\nTi Fe Sb P O\n1 3 2 6 24\ndirect\n0.145211 0.145211 0.145211 Ti\n0.844007 0.844007 0.844007 Fe\n0.649050 0.649050 0.649050 Fe\n0.351935 0.351935 0.351935 Fe\n0.985915 0.985915 0.985915 Sb\n0.499086 0.499086 0.499086 Sb\n0.047365 0.751097 0.453788 P\n0.751097 0.453788 0.047365 P\n0.453788 0.047365 0.751097 P\n0.539231 0.964483 0.248135 P\n0.248135 0.539231 0.964483 P\n0.964483 0.248135 0.539231 P\n0.473272 0.895137 0.705585 O\n0.895137 0.705585 0.473272 O\n0.733970 0.941732 0.077800 O\n0.705585 0.473272 0.895137 O\n0.384627 0.015411 0.181905 O\n0.555280 0.771957 0.406638 O\n0.077800 0.733970 0.941732 O\n0.406638 0.555280 0.771957 O\n0.010694 0.798836 0.615346 O\n0.771957 0.406638 0.555280 O\n0.080141 0.918535 0.266253 O\n0.798836 0.615346 0.010694 O\n0.181905 0.384627 0.015411 O\n0.941732 0.077800 0.733970 O\n0.239264 0.583170 0.435745 O\n0.015411 0.181905 0.384627 O\n0.583170 0.435745 0.239264 O\n0.918535 0.266253 0.080141 O\n0.435745 0.239264 0.583170 O\n0.615346 0.010694 0.798836 O\n0.301580 0.511096 0.116724 O\n0.266253 0.080141 0.918535 O\n0.116724 0.301580 0.511096 O\n0.511096 0.116724 0.301580 O\n",
"nsites": 36,
"nelements": 5,
"elements": [
"Ti",
"Fe",
"Sb",
"P",
"O"
],
"chemical_system": "Fe-O-P-Sb-Ti",
"density": 3.516793219224226,
"density_atomic": 0.07411230417785296,
"volume": 485.7493016761164,
"volume_molar": 8.125696302125768,
"formula_full": "Ti1 Fe3 Sb2 P6 O24",
"formula_reduced": "TiFe3Sb2(PO4)6",
"formula_anonymous": "AB2C3D6E24",
"energy": -281.0588597,
"energy_per_atom": -7.807190547222223,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -257.8028597,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 14.0015215,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:35.369000Z",
"spacegroup": 146
},
{
"id": "mp-1215393",
"created_at": "2022-09-04T14:42:55.159121Z",
"structure_string": "Zr3 Te2\n1.0\n4.440015 -3.052758 0.000000\n4.440015 3.052758 0.000000\n2.341074 0.000000 4.853086\nZr Te\n3 2\ndirect\n0.000000 0.645514 0.354486 Zr\n0.645514 0.354486 0.000000 Zr\n0.354486 0.000000 0.645514 Zr\n0.159155 0.159155 0.159155 Te\n0.840845 0.840845 0.840845 Te\n",
"nsites": 5,
"nelements": 2,
"elements": [
"Zr",
"Te"
],
"chemical_system": "Te-Zr",
"density": 6.67536279565575,
"density_atomic": 0.038005391090281095,
"volume": 131.56028280626276,
"volume_molar": 15.845490829694445,
"formula_full": "Zr3 Te2",
"formula_reduced": "Zr3Te2",
"formula_anonymous": "A2B3",
"energy": -34.554331850000004,
"energy_per_atom": -6.910866370000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -33.71033185,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001637,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:59.879000Z",
"spacegroup": 155
},
{
"id": "mp-1114010",
"created_at": "2022-09-04T14:42:12.777637Z",
"structure_string": "Rb2 Al1 Tl1 Br6\n1.0\n0.000000 5.703219 5.703219\n5.703219 0.000000 5.703219\n5.703219 5.703219 0.000000\nRb Al Tl Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 Al\n0.500000 0.500000 0.500000 Tl\n0.778166 0.221834 0.221834 Br\n0.221834 0.221834 0.778166 Br\n0.221834 0.778166 0.778166 Br\n0.221834 0.778166 0.221834 Br\n0.778166 0.221834 0.778166 Br\n0.778166 0.778166 0.221834 Br\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Rb",
"Al",
"Tl",
"Br"
],
"chemical_system": "Al-Br-Rb-Tl",
"density": 3.946315782883873,
"density_atomic": 0.026953170509692904,
"volume": 371.01386630577645,
"volume_molar": 22.34297726805207,
"formula_full": "Rb2 Al1 Tl1 Br6",
"formula_reduced": "Rb2AlTlBr6",
"formula_anonymous": "ABC2D6",
"energy": -34.16563871,
"energy_per_atom": -3.416563871,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -30.96163871,
"band_gap": 2.8889,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0029157,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:38.159000Z",
"spacegroup": 225
},
{
"id": "mp-976407",
"created_at": "2022-09-04T14:42:12.783725Z",
"structure_string": "Li3 Ac1\n1.0\n-2.390342 2.390342 4.924086\n2.390342 -2.390342 4.924086\n2.390342 2.390342 -4.924086\nLi Ac\n3 1\ndirect\n0.750000 0.250000 0.500000 Li\n0.250000 0.750000 0.500000 Li\n0.500000 0.500000 0.000000 Li\n0.000000 0.000000 0.000000 Ac\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Li",
"Ac"
],
"chemical_system": "Ac-Li",
"density": 3.6566635437967734,
"density_atomic": 0.03554301671808437,
"volume": 112.53968766148063,
"volume_molar": 16.94324600459679,
"formula_full": "Li3 Ac1",
"formula_reduced": "Li3Ac",
"formula_anonymous": "AB3",
"energy": -9.1254373,
"energy_per_atom": -2.281359325,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -9.1254373,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002858,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:49.912000Z",
"spacegroup": 139
}
]
}