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_gap_direct&page=87",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_gap_direct&page=85",
"results": [
{
"id": "mp-776006",
"created_at": "2022-09-04T14:48:18.929505Z",
"structure_string": "V2 Co2 P4 O16\n1.0\n9.917474 0.000086 0.065088\n0.000052 5.959440 -0.000027\n0.033265 -0.000034 4.892290\nV Co P O\n2 2 4 16\ndirect\n0.225186 0.749969 0.481634 V\n0.774879 0.249950 0.518457 V\n0.267070 0.250011 0.963499 Co\n0.733170 0.750026 0.037602 Co\n0.096069 0.249990 0.423671 P\n0.399379 0.749989 0.900067 P\n0.600596 0.250024 0.099534 P\n0.904192 0.750002 0.576701 P\n0.059527 0.750023 0.653953 O\n0.105567 0.250009 0.730050 O\n0.163681 0.043568 0.278898 O\n0.163683 0.456406 0.278896 O\n0.325584 0.948207 0.745232 O\n0.325587 0.551732 0.745272 O\n0.359856 0.749985 0.208756 O\n0.450484 0.250010 0.134429 O\n0.549439 0.750015 0.864792 O\n0.640059 0.249988 0.790927 O\n0.674239 0.051749 0.254380 O\n0.674237 0.448272 0.254404 O\n0.836079 0.543685 0.720920 O\n0.836097 0.956353 0.720924 O\n0.894803 0.750027 0.270195 O\n0.940539 0.250009 0.346806 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"V",
"Co",
"P",
"O"
],
"chemical_system": "Co-O-P-V",
"density": 3.443789678486835,
"density_atomic": 0.08300646280535079,
"volume": 289.1341130422546,
"volume_molar": 7.2550263635758725,
"formula_full": "V2 Co2 P4 O16",
"formula_reduced": "VCo(PO4)2",
"formula_anonymous": "ABC2D8",
"energy": -191.09442024,
"energy_per_atom": -7.96226751,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -173.42642024,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9999993,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:47.931000Z",
"spacegroup": 11
},
{
"id": "mp-4611",
"created_at": "2022-09-04T14:48:18.930231Z",
"structure_string": "Th1 Si2 Pt2\n1.0\n-2.129634 2.129634 5.000150\n2.129634 -2.129634 5.000150\n2.129634 2.129634 -5.000150\nTh Si Pt\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Th\n0.619180 0.619180 0.000000 Si\n0.380820 0.380820 0.000000 Si\n0.250000 0.750000 0.500000 Pt\n0.750000 0.250000 0.500000 Pt\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Th",
"Si",
"Pt"
],
"chemical_system": "Pt-Si-Th",
"density": 12.418446852720297,
"density_atomic": 0.05512099347338259,
"volume": 90.70954068370435,
"volume_molar": 10.925312445444284,
"formula_full": "Th1 Si2 Pt2",
"formula_reduced": "Th(SiPt)2",
"formula_anonymous": "AB2C2",
"energy": -35.55224693,
"energy_per_atom": -7.110449386000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -35.55224693,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 5.41e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:16.178000Z",
"spacegroup": 139
},
{
"id": "mp-995201",
"created_at": "2022-09-04T14:48:19.107163Z",
"structure_string": "Ti10 Si6 C2\n1.0\n3.736568 -6.471926 0.000000\n3.736568 6.471926 0.000000\n0.000000 0.000000 5.169398\nTi Si C\n10 6 2\ndirect\n0.333333 0.666667 0.000000 Ti\n0.666667 0.333333 0.000000 Ti\n0.666667 0.333333 0.500000 Ti\n0.333333 0.666667 0.500000 Ti\n0.231732 0.000000 0.250000 Ti\n0.768268 0.000000 0.750000 Ti\n0.000000 0.231732 0.250000 Ti\n0.000000 0.768268 0.750000 Ti\n0.768268 0.768268 0.250000 Ti\n0.231732 0.231732 0.750000 Ti\n0.593602 0.000000 0.250000 Si\n0.406398 0.000000 0.750000 Si\n0.000000 0.593602 0.250000 Si\n0.000000 0.406398 0.750000 Si\n0.406398 0.406398 0.250000 Si\n0.593602 0.593602 0.750000 Si\n0.000000 0.000000 0.000000 C\n0.000000 0.000000 0.500000 C\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Ti",
"Si",
"C"
],
"chemical_system": "C-Si-Ti",
"density": 4.457870960467865,
"density_atomic": 0.07199396720527497,
"volume": 250.0209489591948,
"volume_molar": 8.364785264339147,
"formula_full": "Ti10 Si6 C2",
"formula_reduced": "Ti5Si3C",
"formula_anonymous": "AB3C5",
"energy": -144.31055021,
"energy_per_atom": -8.017252789444445,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -144.73655021,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0008773,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:49.879000Z",
"spacegroup": 193
},
{
"id": "mp-768086",
"created_at": "2022-09-04T14:48:18.851783Z",
"structure_string": "Na6 Mn4 P4 C4 O28\n1.0\n6.583020 0.000000 0.000000\n0.000000 5.214518 0.000000\n0.000000 0.537411 17.999979\nNa Mn P C O\n6 4 4 4 28\ndirect\n0.227140 0.756665 0.878510 Na\n0.742279 0.243186 0.620697 Na\n0.261800 0.244798 0.618179 Na\n0.772860 0.756665 0.378510 Na\n0.738200 0.244798 0.118179 Na\n0.257721 0.243186 0.120697 Na\n0.510111 0.212739 0.827773 Mn\n0.004923 0.782216 0.675472 Mn\n0.489889 0.212739 0.327773 Mn\n0.995077 0.782216 0.175472 Mn\n0.003990 0.284650 0.787694 P\n0.502295 0.716345 0.714447 P\n0.996010 0.284650 0.287694 P\n0.497705 0.716345 0.214447 P\n0.497100 0.270109 0.961072 C\n0.000384 0.731229 0.539560 C\n0.502900 0.270109 0.461072 C\n0.999616 0.731229 0.039560 C\n0.002746 0.707069 0.972164 O\n0.500077 0.046203 0.929816 O\n0.498754 0.460342 0.911445 O\n0.190653 0.213538 0.836168 O\n0.815287 0.219772 0.834134 O\n0.014348 0.578259 0.766787 O\n0.492116 0.862725 0.787287 O\n0.005653 0.140851 0.712735 O\n0.502750 0.419354 0.732404 O\n0.691013 0.787343 0.666913 O\n0.318370 0.781839 0.663438 O\n0.001744 0.536742 0.589343 O\n0.001908 0.953318 0.573856 O\n0.506345 0.299286 0.529678 O\n0.997254 0.707069 0.472164 O\n0.499923 0.046203 0.429816 O\n0.501246 0.460342 0.411445 O\n0.184713 0.219772 0.334134 O\n0.809347 0.213538 0.336168 O\n0.985652 0.578259 0.266787 O\n0.507884 0.862725 0.287287 O\n0.994347 0.140851 0.212735 O\n0.497250 0.419354 0.232404 O\n0.681630 0.781839 0.163438 O\n0.308987 0.787343 0.166913 O\n0.998256 0.536742 0.089343 O\n0.998092 0.953318 0.073856 O\n0.493655 0.299286 0.029678 O\n",
"nsites": 46,
"nelements": 5,
"elements": [
"Na",
"Mn",
"P",
"C",
"O"
],
"chemical_system": "C-Mn-Na-O-P",
"density": 2.627266982286088,
"density_atomic": 0.07444687763371614,
"volume": 617.8902522456781,
"volume_molar": 8.08917842012039,
"formula_full": "Na6 Mn4 P4 C4 O28",
"formula_reduced": "Na3Mn2P2(CO7)2",
"formula_anonymous": "A2B2C2D3E14",
"energy": -344.7697321,
"energy_per_atom": -7.494994176086957,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -318.8617321,
"band_gap": 1.2113,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 14.00001,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:50.313000Z",
"spacegroup": 7
},
{
"id": "mp-1199038",
"created_at": "2022-09-04T14:48:18.857346Z",
"structure_string": "Ho4 Co20 P12\n1.0\n3.639284 0.000000 0.000000\n0.000000 10.263444 0.000000\n0.000000 0.000000 11.702901\nHo Co P\n4 20 12\ndirect\n0.250000 0.582993 0.702964 Ho\n0.250000 0.917007 0.202964 Ho\n0.750000 0.417007 0.297036 Ho\n0.750000 0.082993 0.797036 Ho\n0.250000 0.716244 0.990222 Co\n0.250000 0.783756 0.490222 Co\n0.750000 0.283756 0.009778 Co\n0.750000 0.216244 0.509778 Co\n0.250000 0.406652 0.487572 Co\n0.250000 0.093348 0.987572 Co\n0.750000 0.593348 0.512428 Co\n0.750000 0.906652 0.012428 Co\n0.250000 0.220924 0.176278 Co\n0.250000 0.279076 0.676278 Co\n0.750000 0.779076 0.823722 Co\n0.750000 0.720924 0.323722 Co\n0.250000 0.882630 0.698104 Co\n0.250000 0.617370 0.198104 Co\n0.750000 0.117370 0.301896 Co\n0.750000 0.382630 0.801896 Co\n0.250000 0.467373 0.931728 Co\n0.250000 0.032627 0.431728 Co\n0.750000 0.532627 0.068272 Co\n0.750000 0.967373 0.568272 Co\n0.250000 0.418407 0.112204 P\n0.250000 0.081593 0.612204 P\n0.750000 0.581593 0.887796 P\n0.750000 0.918407 0.387796 P\n0.250000 0.270422 0.869889 P\n0.250000 0.229578 0.369889 P\n0.750000 0.729578 0.130111 P\n0.750000 0.770422 0.630111 P\n0.250000 0.601514 0.390953 P\n0.250000 0.898486 0.890953 P\n0.750000 0.398486 0.609047 P\n0.750000 0.101514 0.109047 P\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Ho",
"Co",
"P"
],
"chemical_system": "Co-Ho-P",
"density": 8.395616535787944,
"density_atomic": 0.0823568836023587,
"volume": 437.1219311043596,
"volume_molar": 7.312249439981876,
"formula_full": "Ho4 Co20 P12",
"formula_reduced": "HoCo5P3",
"formula_anonymous": "AB3C5",
"energy": -255.98513092,
"energy_per_atom": -7.110698081111111,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -255.98513092,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.3080705,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:52.689000Z",
"spacegroup": 62
},
{
"id": "mp-867924",
"created_at": "2022-09-04T14:48:18.863493Z",
"structure_string": "Li1 Cd1 Pd2\n1.0\n0.000000 3.179532 3.179532\n3.179532 0.000000 3.179532\n3.179532 3.179532 0.000000\nLi Cd Pd\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.500000 0.500000 Cd\n0.250000 0.250000 0.250000 Pd\n0.750000 0.750000 0.750000 Pd\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Li",
"Cd",
"Pd"
],
"chemical_system": "Cd-Li-Pd",
"density": 8.580620022366519,
"density_atomic": 0.06222148829667524,
"volume": 64.28647255957291,
"volume_molar": 9.67855466794064,
"formula_full": "Li1 Cd1 Pd2",
"formula_reduced": "LiCdPd2",
"formula_anonymous": "ABC2",
"energy": -14.97285958,
"energy_per_atom": -3.743214895,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -14.97285958,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 3.12e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:02.157000Z",
"spacegroup": 225
},
{
"id": "mp-26740",
"created_at": "2022-09-04T14:48:18.867640Z",
"structure_string": "Li4 Cr8 P12 O48\n1.0\n-5.799846 5.799846 5.786248\n5.799846 -5.799846 5.786248\n5.799846 5.799846 -5.786248\nLi Cr P O\n4 8 12 48\ndirect\n0.750000 0.750000 0.000000 Li\n0.500000 0.000000 0.500000 Li\n0.000000 0.500000 0.500000 Li\n0.250000 0.250000 0.000000 Li\n0.125000 0.875000 0.250000 Cr\n0.125000 0.875000 0.750000 Cr\n0.625000 0.375000 0.750000 Cr\n0.625000 0.375000 0.250000 Cr\n0.125000 0.375000 0.250000 Cr\n0.125000 0.375000 0.750000 Cr\n0.625000 0.875000 0.750000 Cr\n0.625000 0.875000 0.250000 Cr\n0.875000 0.750993 0.375993 P\n0.749007 0.625000 0.624007 P\n0.500000 0.500000 0.000000 P\n0.500993 0.125000 0.875993 P\n0.375000 0.999007 0.124007 P\n0.750000 0.250000 0.500000 P\n0.250000 0.750000 0.500000 P\n0.875000 0.250993 0.875993 P\n0.000993 0.125000 0.375993 P\n0.375000 0.499007 0.624007 P\n0.000000 0.000000 0.000000 P\n0.249007 0.625000 0.124007 P\n0.320749 0.371231 0.862280 O\n0.732446 0.072589 0.747446 O\n0.517108 0.964142 0.141295 O\n0.325143 0.985000 0.252554 O\n0.708470 0.070749 0.449518 O\n0.232446 0.485000 0.659856 O\n0.214142 0.572847 0.947034 O\n0.429251 0.791530 0.550482 O\n0.820749 0.958470 0.949518 O\n0.035858 0.177153 0.552966 O\n0.017554 0.265000 0.840144 O\n0.822589 0.982446 0.247446 O\n0.517554 0.677411 0.752554 O\n0.541530 0.679251 0.050482 O\n0.732892 0.785858 0.358705 O\n0.924857 0.765000 0.247446 O\n0.041530 0.991049 0.862280 O\n0.017108 0.875813 0.552966 O\n0.427153 0.374187 0.641295 O\n0.235000 0.482446 0.159856 O\n0.714142 0.767108 0.641295 O\n0.427411 0.767554 0.252554 O\n0.628769 0.491049 0.949518 O\n0.125813 0.072847 0.358705 O\n0.508951 0.458470 0.137720 O\n0.322847 0.464142 0.447034 O\n0.008951 0.871231 0.050482 O\n0.825143 0.572589 0.340144 O\n0.927411 0.674857 0.659856 O\n0.624187 0.482892 0.447034 O\n0.128769 0.179251 0.137720 O\n0.515000 0.174857 0.747446 O\n0.735000 0.575143 0.752554 O\n0.121231 0.570749 0.362280 O\n0.625813 0.267108 0.052966 O\n0.322589 0.075143 0.840144 O\n0.424857 0.177411 0.159856 O\n0.241049 0.878769 0.449518 O\n0.927153 0.285858 0.052966 O\n0.741049 0.291530 0.362280 O\n0.124187 0.677153 0.141295 O\n0.621231 0.258951 0.550482 O\n0.208470 0.758951 0.637720 O\n0.535858 0.982892 0.858705 O\n0.015000 0.267554 0.340144 O\n0.822847 0.375813 0.858705 O\n0.232892 0.874187 0.947034 O\n0.929251 0.378769 0.637720 O\n",
"nsites": 72,
"nelements": 4,
"elements": [
"Li",
"Cr",
"P",
"O"
],
"chemical_system": "Cr-Li-O-P",
"density": 3.377122398065059,
"density_atomic": 0.09247887482917981,
"volume": 778.5561852151977,
"volume_molar": 6.511909634631322,
"formula_full": "Li4 Cr8 P12 O48",
"formula_reduced": "LiCr2(PO4)3",
"formula_anonymous": "AB2C3D12",
"energy": -559.99942869,
"energy_per_atom": -7.7777698429166655,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -511.03142869,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.0026591,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:52.418000Z",
"spacegroup": 142
},
{
"id": "mp-703380",
"created_at": "2022-09-04T14:48:18.881641Z",
"structure_string": "H48 C8 S8 Br8 N24\n1.0\n7.838751 0.000000 0.000000\n0.000000 12.085627 0.000000\n0.000000 0.000000 12.345721\nH C S Br N\n48 8 8 8 24\ndirect\n0.316590 0.305735 0.877527 H\n0.183410 0.694265 0.377527 H\n0.816590 0.194265 0.122473 H\n0.683410 0.805735 0.622473 H\n0.683410 0.694265 0.122473 H\n0.816590 0.305735 0.622473 H\n0.183410 0.805735 0.877527 H\n0.316590 0.194265 0.377527 H\n0.473681 0.361245 0.048514 H\n0.026319 0.638755 0.548514 H\n0.973681 0.138755 0.951486 H\n0.526319 0.861245 0.451486 H\n0.526319 0.638755 0.951486 H\n0.973681 0.361245 0.451486 H\n0.026319 0.861245 0.048514 H\n0.473681 0.138755 0.548514 H\n0.380324 0.234954 0.031304 H\n0.119676 0.765046 0.531304 H\n0.880324 0.265046 0.968696 H\n0.619676 0.734954 0.468696 H\n0.619676 0.765046 0.968696 H\n0.880324 0.234954 0.468696 H\n0.119676 0.734954 0.031304 H\n0.380324 0.265046 0.531304 H\n0.277162 0.329603 0.106895 H\n0.222838 0.670397 0.606895 H\n0.777162 0.170397 0.893105 H\n0.722838 0.829603 0.393105 H\n0.722838 0.670397 0.893105 H\n0.777162 0.329603 0.393105 H\n0.222838 0.829603 0.106895 H\n0.277162 0.170397 0.606895 H\n0.128653 0.562608 0.813843 H\n0.371347 0.437392 0.313843 H\n0.628653 0.937392 0.186157 H\n0.871347 0.062608 0.686157 H\n0.871347 0.437392 0.186157 H\n0.628653 0.562608 0.686157 H\n0.371347 0.062608 0.813843 H\n0.128653 0.937392 0.313843 H\n0.138553 0.421676 0.777062 H\n0.361447 0.578324 0.277062 H\n0.638553 0.078324 0.222938 H\n0.861447 0.921676 0.722938 H\n0.861447 0.578324 0.222938 H\n0.638553 0.421676 0.722938 H\n0.361447 0.921676 0.777062 H\n0.138553 0.078324 0.277062 H\n0.232896 0.461318 0.927401 C\n0.267104 0.538682 0.427401 C\n0.732896 0.038682 0.072599 C\n0.767104 0.961318 0.572599 C\n0.767104 0.538682 0.072599 C\n0.732896 0.461318 0.572599 C\n0.267104 0.961318 0.927401 C\n0.232896 0.038682 0.427401 C\n0.262825 0.555270 0.027127 S\n0.237175 0.444730 0.527127 S\n0.762825 0.944730 0.972873 S\n0.737175 0.055270 0.472873 S\n0.737175 0.444730 0.972873 S\n0.762825 0.555270 0.472873 S\n0.237175 0.055270 0.027127 S\n0.262825 0.944730 0.527127 S\n0.049959 0.224772 0.718496 Br\n0.450041 0.775228 0.218496 Br\n0.549959 0.275228 0.281504 Br\n0.950041 0.724772 0.781504 Br\n0.950041 0.775228 0.281504 Br\n0.549959 0.224772 0.781504 Br\n0.450041 0.724772 0.718496 Br\n0.049959 0.275228 0.218496 Br\n0.270192 0.350918 0.943003 N\n0.229808 0.649082 0.443003 N\n0.770192 0.149082 0.056997 N\n0.729808 0.850918 0.556997 N\n0.729808 0.649082 0.056997 N\n0.770192 0.350918 0.556997 N\n0.229808 0.850918 0.943003 N\n0.270192 0.149082 0.443003 N\n0.357508 0.319778 0.038831 N\n0.142492 0.680222 0.538831 N\n0.857508 0.180222 0.961169 N\n0.642492 0.819778 0.461169 N\n0.642492 0.680222 0.961169 N\n0.857508 0.319778 0.461169 N\n0.142492 0.819778 0.038831 N\n0.357508 0.180222 0.538831 N\n0.171881 0.483940 0.829236 N\n0.328119 0.516060 0.329236 N\n0.671881 0.016060 0.170764 N\n0.828119 0.983940 0.670764 N\n0.828119 0.516060 0.170764 N\n0.671881 0.483940 0.670764 N\n0.328119 0.983940 0.829236 N\n0.171881 0.016060 0.329236 N\n",
"nsites": 96,
"nelements": 5,
"elements": [
"H",
"C",
"S",
"Br",
"N"
],
"chemical_system": "Br-C-H-N-S",
"density": 1.95413599982144,
"density_atomic": 0.08208025920647127,
"volume": 1169.5869497501694,
"volume_molar": 7.336892960890174,
"formula_full": "H48 C8 S8 Br8 N24",
"formula_reduced": "H6CSBrN3",
"formula_anonymous": "ABCD3E6",
"energy": -514.87213147,
"energy_per_atom": -5.363251369479166,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -502.18413147,
"band_gap": 3.4555,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0032342,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:03.653000Z",
"spacegroup": 61
},
{
"id": "mp-1112073",
"created_at": "2022-09-04T14:48:18.995239Z",
"structure_string": "K2 Bi1 Au1 Cl6\n1.0\n0.000000 5.412844 5.412844\n5.412844 0.000000 5.412844\n5.412844 5.412844 0.000000\nK Bi Au Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.000000 0.000000 0.000000 Bi\n0.500000 0.500000 0.500000 Au\n0.748758 0.251242 0.251242 Cl\n0.251242 0.251242 0.748758 Cl\n0.251242 0.748758 0.748758 Cl\n0.251242 0.748758 0.251242 Cl\n0.748758 0.251242 0.748758 Cl\n0.748758 0.748758 0.251242 Cl\n",
"nsites": 10,
"nelements": 4,
"elements": [
"K",
"Bi",
"Au",
"Cl"
],
"chemical_system": "Au-Bi-Cl-K",
"density": 3.648287741517305,
"density_atomic": 0.031527785857842654,
"volume": 317.180535451793,
"volume_molar": 19.101058308228676,
"formula_full": "K2 Bi1 Au1 Cl6",
"formula_reduced": "K2BiAuCl6",
"formula_anonymous": "ABC2D6",
"energy": -35.53508073,
"energy_per_atom": -3.5535080729999997,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -31.85108073,
"band_gap": 0.9632999999999998,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0009655,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:04.974000Z",
"spacegroup": 225
},
{
"id": "mp-669357",
"created_at": "2022-09-04T14:48:18.887889Z",
"structure_string": "Cd11 I22\n1.0\n2.173103 -3.763925 0.000000\n2.173103 3.763925 0.000000\n0.000000 0.000000 80.825060\nCd I\n11 22\ndirect\n0.000000 0.000000 0.204538 Cd\n0.000000 0.000000 0.931810 Cd\n0.000000 0.000000 0.022735 Cd\n0.000000 0.000000 0.659073 Cd\n0.000000 0.000000 0.386394 Cd\n0.000000 0.000000 0.749994 Cd\n0.000000 0.000000 0.840901 Cd\n0.333333 0.666667 0.568191 Cd\n0.333333 0.666667 0.113636 Cd\n0.000000 0.000000 0.477277 Cd\n0.333333 0.666667 0.295450 Cd\n0.666667 0.333333 0.589565 I\n0.333333 0.666667 0.455880 I\n0.666667 0.333333 0.407787 I\n0.333333 0.666667 0.183150 I\n0.333333 0.666667 0.637676 I\n0.666667 0.333333 0.862297 I\n0.666667 0.333333 0.953202 I\n0.333333 0.666667 0.728588 I\n0.000000 0.000000 0.274072 I\n0.666667 0.333333 0.771381 I\n0.333333 0.666667 0.819516 I\n0.666667 0.333333 0.044130 I\n0.666667 0.333333 0.225926 I\n0.000000 0.000000 0.092239 I\n0.333333 0.666667 0.910392 I\n0.333333 0.666667 0.001368 I\n0.666667 0.333333 0.316864 I\n0.000000 0.000000 0.546807 I\n0.333333 0.666667 0.364998 I\n0.666667 0.333333 0.680466 I\n0.666667 0.333333 0.135035 I\n0.666667 0.333333 0.498661 I\n",
"nsites": 33,
"nelements": 2,
"elements": [
"Cd",
"I"
],
"chemical_system": "Cd-I",
"density": 5.059253793356129,
"density_atomic": 0.024958393986971455,
"volume": 1322.2004595819085,
"volume_molar": 24.128719031936193,
"formula_full": "Cd11 I22",
"formula_reduced": "CdI2",
"formula_anonymous": "AB2",
"energy": -71.31120958,
"energy_per_atom": -2.1609457448484846,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -62.97320958,
"band_gap": 2.3394,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0011952,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:55.344000Z",
"spacegroup": 156
},
{
"id": "mp-756569",
"created_at": "2022-09-04T14:48:18.892879Z",
"structure_string": "Li6 Cr2 O8\n1.0\n5.836646 0.000000 0.000000\n0.000000 4.953545 0.000000\n0.000000 1.737240 4.786039\nLi Cr O\n6 2 8\ndirect\n0.631905 0.250000 0.000000 Li\n0.368095 0.750000 0.000000 Li\n0.386150 0.250000 0.500000 Li\n0.879542 0.250000 0.500000 Li\n0.613850 0.750000 0.500000 Li\n0.120458 0.750000 0.500000 Li\n0.154858 0.250000 0.000000 Cr\n0.845142 0.750000 0.000000 Cr\n0.356188 0.025249 0.237209 O\n0.105532 0.489644 0.216206 O\n0.643812 0.525249 0.237209 O\n0.894468 0.989644 0.216206 O\n0.105532 0.010356 0.783794 O\n0.356188 0.474751 0.762791 O\n0.894468 0.510356 0.783794 O\n0.643812 0.974751 0.762791 O\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Li",
"Cr",
"O"
],
"chemical_system": "Cr-Li-O",
"density": 3.283692679314836,
"density_atomic": 0.11562833796897165,
"volume": 138.3743836592508,
"volume_molar": 5.208187599839077,
"formula_full": "Li6 Cr2 O8",
"formula_reduced": "Li3CrO4",
"formula_anonymous": "AB3C4",
"energy": -104.01638888,
"energy_per_atom": -6.501024305,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -94.52238888,
"band_gap": 0.2307000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.999196,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:53.676000Z",
"spacegroup": 13
},
{
"id": "mp-1199896",
"created_at": "2022-09-04T14:48:18.894005Z",
"structure_string": "Cu24 Bi4 Se24\n1.0\n4.019634 0.000000 0.000000\n0.000000 9.652802 0.000000\n0.000000 0.000000 27.284172\nCu Bi Se\n24 4 24\ndirect\n0.750000 0.431245 0.477261 Cu\n0.750000 0.931245 0.022739 Cu\n0.250000 0.568755 0.522739 Cu\n0.250000 0.068755 0.977261 Cu\n0.750000 0.473799 0.384265 Cu\n0.750000 0.973799 0.115735 Cu\n0.250000 0.526201 0.615735 Cu\n0.250000 0.026201 0.884265 Cu\n0.750000 0.308437 0.715252 Cu\n0.750000 0.808437 0.784748 Cu\n0.250000 0.691563 0.284748 Cu\n0.250000 0.191563 0.215252 Cu\n0.750000 0.716672 0.946078 Cu\n0.750000 0.216672 0.553922 Cu\n0.250000 0.283328 0.053922 Cu\n0.250000 0.783328 0.446078 Cu\n0.750000 0.419047 0.003596 Cu\n0.750000 0.919047 0.496404 Cu\n0.250000 0.580953 0.996404 Cu\n0.250000 0.080953 0.503596 Cu\n0.750000 0.351208 0.240965 Cu\n0.750000 0.851208 0.259035 Cu\n0.250000 0.648792 0.759035 Cu\n0.250000 0.148792 0.740965 Cu\n0.750000 0.397044 0.861932 Bi\n0.750000 0.897044 0.638068 Bi\n0.250000 0.602956 0.138068 Bi\n0.250000 0.102956 0.361932 Bi\n0.750000 0.364066 0.100262 Se\n0.750000 0.864066 0.399738 Se\n0.250000 0.635934 0.899738 Se\n0.250000 0.135934 0.600262 Se\n0.750000 0.183049 0.168172 Se\n0.750000 0.683049 0.331828 Se\n0.250000 0.816951 0.831828 Se\n0.250000 0.316951 0.668172 Se\n0.750000 0.970165 0.934256 Se\n0.750000 0.470165 0.565744 Se\n0.250000 0.029835 0.065744 Se\n0.250000 0.529835 0.434256 Se\n0.750000 0.286628 0.327888 Se\n0.750000 0.786628 0.172112 Se\n0.250000 0.713372 0.672112 Se\n0.250000 0.213372 0.827888 Se\n0.750000 0.169600 0.464327 Se\n0.750000 0.669600 0.035673 Se\n0.250000 0.830400 0.535673 Se\n0.250000 0.330400 0.964327 Se\n0.750000 0.011053 0.731219 Se\n0.750000 0.511053 0.768781 Se\n0.250000 0.988947 0.268781 Se\n0.250000 0.488947 0.231219 Se\n",
"nsites": 52,
"nelements": 3,
"elements": [
"Cu",
"Bi",
"Se"
],
"chemical_system": "Bi-Cu-Se",
"density": 6.67585235363518,
"density_atomic": 0.0491193550725347,
"volume": 1058.6458214528966,
"volume_molar": 12.26021952264456,
"formula_full": "Cu24 Bi4 Se24",
"formula_reduced": "Cu6BiSe6",
"formula_anonymous": "AB6C6",
"energy": -217.41697882,
"energy_per_atom": -4.181095746538461,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -206.08897882,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0092208,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:33.360000Z",
"spacegroup": 62
}
]
}