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=-formation_energy&page=159",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-formation_energy&page=157",
"results": [
{
"id": "mp-1194990",
"created_at": "2022-09-04T14:41:19.040367Z",
"structure_string": "Sr4 P8 Pt24\n1.0\n8.588049 0.000000 0.000000\n0.000000 8.588049 0.000000\n0.000000 0.000000 8.588049\nSr P Pt\n4 8 24\ndirect\n0.500000 0.500000 0.000000 Sr\n0.500000 0.000000 0.500000 Sr\n0.000000 0.500000 0.500000 Sr\n0.000000 0.000000 0.000000 Sr\n0.806274 0.306274 0.193726 P\n0.193726 0.806274 0.306274 P\n0.693726 0.693726 0.693726 P\n0.306274 0.193726 0.806274 P\n0.193726 0.693726 0.806274 P\n0.806274 0.193726 0.693726 P\n0.306274 0.306274 0.306274 P\n0.693726 0.806274 0.193726 P\n0.421091 0.843739 0.157096 Pt\n0.578909 0.343739 0.342904 Pt\n0.078909 0.156261 0.657096 Pt\n0.921091 0.656261 0.842904 Pt\n0.157096 0.421091 0.843739 Pt\n0.342904 0.578909 0.343739 Pt\n0.657096 0.078909 0.156261 Pt\n0.842904 0.921091 0.656261 Pt\n0.843739 0.157096 0.421091 Pt\n0.343739 0.342904 0.578909 Pt\n0.156261 0.657096 0.078909 Pt\n0.656261 0.842904 0.921091 Pt\n0.578909 0.156261 0.842904 Pt\n0.421091 0.656261 0.657096 Pt\n0.921091 0.843739 0.342904 Pt\n0.078909 0.343739 0.157096 Pt\n0.842904 0.578909 0.156261 Pt\n0.657096 0.421091 0.656261 Pt\n0.342904 0.921091 0.843739 Pt\n0.157096 0.078909 0.343739 Pt\n0.156261 0.842904 0.578909 Pt\n0.656261 0.657096 0.421091 Pt\n0.843739 0.342904 0.921091 Pt\n0.343739 0.157096 0.078909 Pt\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Sr",
"P",
"Pt"
],
"chemical_system": "P-Pt-Sr",
"density": 13.842770236277431,
"density_atomic": 0.056835405086738844,
"volume": 633.4079953342274,
"volume_molar": 10.595755851144835,
"formula_full": "Sr4 P8 Pt24",
"formula_reduced": "Sr(PPt3)2",
"formula_anonymous": "AB2C6",
"energy": -219.44204953,
"energy_per_atom": -6.095612486944444,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -219.44204953,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0350953,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:10.452000Z",
"spacegroup": 205
},
{
"id": "mp-1095403",
"created_at": "2022-09-04T14:41:19.082618Z",
"structure_string": "Ba2 Tb2 Cu2 Te6\n1.0\n2.227450 -7.468747 0.000000\n2.227450 7.468747 0.000000\n0.000000 0.000000 11.469177\nBa Tb Cu Te\n2 2 2 6\ndirect\n0.249735 0.750265 0.250000 Ba\n0.750265 0.249735 0.750000 Ba\n0.000000 0.000000 0.500000 Tb\n0.000000 0.000000 0.000000 Tb\n0.532888 0.467112 0.250000 Cu\n0.467112 0.532888 0.750000 Cu\n0.637286 0.362714 0.438701 Te\n0.362714 0.637286 0.561299 Te\n0.637286 0.362714 0.061299 Te\n0.362714 0.637286 0.938701 Te\n0.929961 0.070039 0.250000 Te\n0.070039 0.929961 0.750000 Te\n",
"nsites": 12,
"nelements": 4,
"elements": [
"Ba",
"Tb",
"Cu",
"Te"
],
"chemical_system": "Ba-Cu-Tb-Te",
"density": 6.4627165717078565,
"density_atomic": 0.0314458459814184,
"volume": 381.6084327033496,
"volume_molar": 19.150830807854657,
"formula_full": "Ba2 Tb2 Cu2 Te6",
"formula_reduced": "BaTbCuTe3",
"formula_anonymous": "ABCD3",
"energy": -57.60816658,
"energy_per_atom": -4.800680548333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -55.07616657999999,
"band_gap": 0.5309999999999997,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0025685,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:19.301000Z",
"spacegroup": 63
},
{
"id": "mp-1078464",
"created_at": "2022-09-04T14:41:19.124384Z",
"structure_string": "Mn4 Ge4\n1.0\n4.761882 0.000000 0.000000\n0.000000 4.761882 0.000000\n0.000000 0.000000 4.761882\nMn Ge\n4 4\ndirect\n0.637086 0.137086 0.362914 Mn\n0.137086 0.362914 0.637086 Mn\n0.362914 0.637086 0.137086 Mn\n0.862914 0.862914 0.862914 Mn\n0.342918 0.842918 0.657082 Ge\n0.842918 0.657082 0.342918 Ge\n0.657082 0.342918 0.842918 Ge\n0.157082 0.157082 0.157082 Ge\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Mn",
"Ge"
],
"chemical_system": "Ge-Mn",
"density": 7.847821990880242,
"density_atomic": 0.07408906243207683,
"volume": 107.97815139494062,
"volume_molar": 8.128245333811535,
"formula_full": "Mn4 Ge4",
"formula_reduced": "MnGe",
"formula_anonymous": "AB",
"energy": -56.12225492,
"energy_per_atom": -7.015281865,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -56.12225492,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.011541,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:16.020000Z",
"spacegroup": 198
},
{
"id": "mp-884675",
"created_at": "2022-09-04T14:41:19.125230Z",
"structure_string": "Ba4 Cu4 O8\n1.0\n3.702762 0.000000 0.000000\n0.000000 6.061117 0.000000\n0.000000 0.000000 11.910431\nBa Cu O\n4 4 8\ndirect\n0.500000 0.730976 0.642717 Ba\n0.500000 0.269024 0.357283 Ba\n0.500000 0.230976 0.857283 Ba\n0.500000 0.769024 0.142717 Ba\n0.000000 0.733395 0.873698 Cu\n0.000000 0.266605 0.126302 Cu\n0.000000 0.233395 0.626302 Cu\n0.000000 0.766605 0.373698 Cu\n0.500000 0.738900 0.414527 O\n0.500000 0.761100 0.914527 O\n0.000000 0.008384 0.260466 O\n0.000000 0.991616 0.739534 O\n0.500000 0.261100 0.585473 O\n0.500000 0.238900 0.085473 O\n0.000000 0.508384 0.239534 O\n0.000000 0.491616 0.760466 O\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Ba",
"Cu",
"O"
],
"chemical_system": "Ba-Cu-O",
"density": 5.786554474133582,
"density_atomic": 0.0598568750199599,
"volume": 267.3042987069511,
"volume_molar": 10.060900703539659,
"formula_full": "Ba4 Cu4 O8",
"formula_reduced": "BaCuO2",
"formula_anonymous": "ABC2",
"energy": -93.77050417,
"energy_per_atom": -5.860656510625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -88.27450417,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.4575937,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:11.003000Z",
"spacegroup": 55
},
{
"id": "mp-667209",
"created_at": "2022-09-04T14:41:19.175293Z",
"structure_string": "Na6 Ca4 Ta2 O12\n1.0\n0.000000 4.789884 9.895435\n3.328161 0.000000 9.895435\n3.328161 4.789884 0.000000\nNa Ca Ta O\n6 4 2 12\ndirect\n0.750032 0.745427 0.754546 Na\n0.343784 0.329909 0.655429 Na\n0.593386 0.577107 0.913247 Na\n0.915800 0.910739 0.593973 Na\n0.495412 0.499707 0.502267 Na\n0.658592 0.669106 0.330996 Na\n0.827531 0.836613 0.164095 Ca\n0.174073 0.161201 0.830169 Ca\n0.414221 0.419961 0.085688 Ca\n0.086980 0.074807 0.423287 Ca\n0.994119 0.001542 0.006149 Ta\n0.251991 0.251948 0.253392 Ta\n0.457620 0.038144 0.469025 O\n0.031370 0.466566 0.046817 O\n0.780072 0.220486 0.794212 O\n0.209862 0.785153 0.212946 O\n0.958481 0.391545 0.542445 O\n0.109022 0.541682 0.378594 O\n0.550691 0.100432 0.961166 O\n0.381155 0.967471 0.110781 O\n0.860367 0.285722 0.155376 O\n0.151110 0.706279 0.857367 O\n0.708453 0.142667 0.276254 O\n0.289187 0.858251 0.697866 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Na",
"Ca",
"Ta",
"O"
],
"chemical_system": "Ca-Na-O-Ta",
"density": 4.485030699189342,
"density_atomic": 0.07607063342784115,
"volume": 315.4962555000393,
"volume_molar": 7.916511916142337,
"formula_full": "Na6 Ca4 Ta2 O12",
"formula_reduced": "Na3Ca2TaO6",
"formula_anonymous": "AB2C3D6",
"energy": -167.87624969,
"energy_per_atom": -6.994843737083333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -159.63224969,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0010918,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:11.047000Z",
"spacegroup": 1
},
{
"id": "mp-977012",
"created_at": "2022-09-04T14:41:19.176946Z",
"structure_string": "H6 Pb1 C1 Br3 N1\n1.0\n6.059680 0.000000 0.000000\n0.000000 6.038531 0.000000\n0.000000 0.007679 6.128174\nH Pb C Br N\n6 1 1 3 1\ndirect\n0.862101 0.781742 0.968190 H\n0.000000 0.822214 0.198636 H\n0.851944 0.174905 0.061619 H\n0.000000 0.130659 0.811715 H\n0.148056 0.174905 0.061619 H\n0.137899 0.781742 0.968190 H\n0.500000 0.524734 0.477994 Pb\n0.000000 0.102689 0.988520 C\n0.500000 0.569972 0.972748 Br\n0.000000 0.565148 0.512708 Br\n0.500000 0.033462 0.440736 Br\n0.000000 0.859394 0.032465 N\n",
"nsites": 12,
"nelements": 5,
"elements": [
"H",
"Pb",
"C",
"Br",
"N"
],
"chemical_system": "Br-C-H-N-Pb",
"density": 3.5469226255268325,
"density_atomic": 0.05351421602120954,
"volume": 224.23948050073244,
"volume_molar": 11.253347629372385,
"formula_full": "H6 Pb1 C1 Br3 N1",
"formula_reduced": "H6PbCBr3N",
"formula_anonymous": "ABCD3E6",
"energy": -54.78650215,
"energy_per_atom": -4.565541845833333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -52.82350215,
"band_gap": 2.0713000000000004,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002232,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:27.600000Z",
"spacegroup": 6
},
{
"id": "mp-1200841",
"created_at": "2022-09-04T14:41:19.183851Z",
"structure_string": "Ni6 Ag4 P6 H2 O24\n1.0\n0.000000 -6.577141 0.000000\n6.740207 -3.288570 -5.354507\n6.740207 -3.288570 5.354507\nNi Ag P H O\n6 4 6 2 24\ndirect\n0.626961 0.412457 0.842939 Ni\n0.373039 0.157061 0.587543 Ni\n0.382357 0.657061 0.087543 Ni\n0.617643 0.912457 0.342939 Ni\n0.000000 0.042001 0.957999 Ni\n0.500000 0.542001 0.457999 Ni\n0.854094 0.765206 0.734794 Ag\n0.145906 0.265206 0.234794 Ag\n0.000000 0.540543 0.459457 Ag\n0.500000 0.040543 0.959457 Ag\n0.823732 0.219073 0.633103 P\n0.176268 0.366897 0.780927 P\n0.175907 0.866897 0.280927 P\n0.824093 0.719073 0.133103 P\n0.684094 0.303081 0.196919 P\n0.315906 0.803081 0.696919 P\n0.704992 0.105399 0.394601 H\n0.295008 0.605399 0.894601 H\n0.074839 0.189477 0.538166 O\n0.925161 0.461834 0.810523 O\n0.302482 0.961834 0.310523 O\n0.697518 0.689477 0.038166 O\n0.708705 0.406836 0.602781 O\n0.291295 0.397219 0.593164 O\n0.218322 0.897219 0.093164 O\n0.781678 0.906836 0.102781 O\n0.783935 0.182866 0.821459 O\n0.216065 0.178541 0.817134 O\n0.288260 0.678541 0.317134 O\n0.711740 0.682866 0.321459 O\n0.699408 0.126235 0.599252 O\n0.300592 0.400748 0.873765 O\n0.924896 0.900748 0.373765 O\n0.075104 0.626235 0.099252 O\n0.902334 0.206865 0.103382 O\n0.097666 0.896618 0.793135 O\n0.712582 0.396618 0.293135 O\n0.287418 0.706865 0.603382 O\n0.508472 0.399770 0.100230 O\n0.491528 0.899770 0.600230 O\n0.576011 0.157752 0.342248 O\n0.423989 0.657752 0.842248 O\n",
"nsites": 42,
"nelements": 5,
"elements": [
"Ni",
"Ag",
"P",
"H",
"O"
],
"chemical_system": "Ag-H-Ni-O-P",
"density": 4.741125570191499,
"density_atomic": 0.08846865349567694,
"volume": 474.74442461195986,
"volume_molar": 6.807089881043883,
"formula_full": "Ni6 Ag4 P6 H2 O24",
"formula_reduced": "Ni3Ag2P3HO12",
"formula_anonymous": "AB2C3D3E12",
"energy": -282.32539552,
"energy_per_atom": -6.722033226666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -250.59139552,
"band_gap": 1.8156,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.9996814,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:14.582000Z",
"spacegroup": 46
},
{
"id": "mp-1028246",
"created_at": "2022-09-04T14:41:19.225692Z",
"structure_string": "Mg14 Al1 Ga1\n1.0\n6.287782 0.034661 0.000000\n-3.113874 5.393387 0.000000\n0.000000 0.000000 10.342807\nMg Al Ga\n14 1 1\ndirect\n0.166955 0.333477 0.625000 Mg\n0.167403 0.833701 0.625000 Mg\n0.665932 0.333898 0.125000 Mg\n0.664971 0.332403 0.625000 Mg\n0.665932 0.832033 0.125000 Mg\n0.664971 0.832567 0.625000 Mg\n0.331926 0.165963 0.370957 Mg\n0.331926 0.165963 0.879043 Mg\n0.331926 0.665965 0.370957 Mg\n0.331926 0.665965 0.879043 Mg\n0.837262 0.168631 0.374906 Mg\n0.837262 0.168631 0.875094 Mg\n0.836819 0.668410 0.376114 Mg\n0.836819 0.668410 0.873886 Mg\n0.162927 0.331463 0.125000 Al\n0.165043 0.832521 0.125000 Ga\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Mg",
"Al",
"Ga"
],
"chemical_system": "Al-Ga-Mg",
"density": 2.0621856247815904,
"density_atomic": 0.04547183787783261,
"volume": 351.8661383994763,
"volume_molar": 13.243671338245546,
"formula_full": "Mg14 Al1 Ga1",
"formula_reduced": "Mg14AlGa",
"formula_anonymous": "ABC14",
"energy": -29.34535622,
"energy_per_atom": -1.83408476375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -29.34535622,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.47e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:15.037000Z",
"spacegroup": 38
},
{
"id": "mp-1208295",
"created_at": "2022-09-04T14:41:19.060167Z",
"structure_string": "Ti8 Tl8 As8 O40\n1.0\n6.759182 0.000000 0.000000\n0.000000 10.981519 0.000000\n0.000000 0.000000 13.471477\nTi Tl As O\n8 8 8 40\ndirect\n0.267496 0.265559 0.253144 Ti\n0.732504 0.765559 0.746856 Ti\n0.232504 0.265559 0.753144 Ti\n0.767496 0.765559 0.246856 Ti\n0.500175 0.015175 0.130636 Ti\n0.499825 0.515175 0.869364 Ti\n0.999825 0.015175 0.630636 Ti\n0.000175 0.515175 0.369364 Ti\n0.202574 0.578929 0.104126 Tl\n0.797426 0.078929 0.895874 Tl\n0.297426 0.578929 0.604126 Tl\n0.702574 0.078929 0.395874 Tl\n0.782055 0.325973 0.124083 Tl\n0.217945 0.825973 0.875917 Tl\n0.717945 0.325973 0.624083 Tl\n0.282055 0.825973 0.375917 Tl\n0.004542 0.026004 0.180950 As\n0.995458 0.526004 0.819050 As\n0.495458 0.026004 0.680950 As\n0.504542 0.526004 0.319050 As\n0.336663 0.273702 0.999980 As\n0.663337 0.773702 0.000020 As\n0.163337 0.273702 0.499980 As\n0.836663 0.773702 0.500020 As\n0.040552 0.150989 0.257677 O\n0.959448 0.650989 0.742323 O\n0.459448 0.150989 0.757677 O\n0.540552 0.650989 0.242323 O\n0.450171 0.153536 0.218408 O\n0.549829 0.653536 0.781592 O\n0.049829 0.153536 0.718408 O\n0.950171 0.653536 0.281592 O\n0.499000 0.155927 0.013328 O\n0.501000 0.655927 0.986672 O\n0.001000 0.155927 0.513328 O\n0.999000 0.655927 0.486672 O\n0.301269 0.559950 0.390422 O\n0.698731 0.059950 0.609578 O\n0.198731 0.559950 0.890422 O\n0.801269 0.059950 0.109578 O\n0.028912 0.406960 0.487970 O\n0.971088 0.906960 0.512030 O\n0.471088 0.406960 0.987970 O\n0.528912 0.906960 0.012030 O\n0.315633 0.252411 0.398176 O\n0.684367 0.752411 0.601824 O\n0.184367 0.252411 0.898176 O\n0.815633 0.752411 0.101824 O\n0.206675 0.996366 0.108389 O\n0.793325 0.496366 0.891611 O\n0.293325 0.996366 0.608389 O\n0.706675 0.496366 0.391611 O\n0.461389 0.404937 0.240577 O\n0.538611 0.904937 0.759423 O\n0.038611 0.404937 0.740577 O\n0.961389 0.904937 0.259423 O\n0.057267 0.403099 0.280422 O\n0.942733 0.903099 0.719578 O\n0.442733 0.403099 0.780422 O\n0.557267 0.903099 0.219578 O\n0.192950 0.296345 0.104472 O\n0.807050 0.796345 0.895528 O\n0.307050 0.296345 0.604472 O\n0.692950 0.796345 0.395528 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Ti",
"Tl",
"As",
"O"
],
"chemical_system": "As-O-Ti-Tl",
"density": 5.409310502686647,
"density_atomic": 0.0640041599895921,
"volume": 999.9350043873277,
"volume_molar": 9.40898335511204,
"formula_full": "Ti8 Tl8 As8 O40",
"formula_reduced": "TiTlAsO5",
"formula_anonymous": "ABCD5",
"energy": -465.20237945,
"energy_per_atom": -7.26878717890625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -437.72237945,
"band_gap": 2.812,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.5e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:15.139000Z",
"spacegroup": 33
},
{
"id": "mp-1210086",
"created_at": "2022-09-04T14:41:19.063784Z",
"structure_string": "Na1 Ga1 S2 O8\n1.0\n3.993452 2.582756 -0.187964\n3.993452 -2.582756 -0.187964\n0.017983 0.000000 -7.297624\nNa Ga S O\n1 1 2 8\ndirect\n0.000000 0.000000 0.500000 Na\n0.000000 0.000000 0.000000 Ga\n0.364550 0.364550 0.785230 S\n0.635450 0.635450 0.214770 S\n0.291344 0.291344 0.607899 O\n0.708656 0.708656 0.392101 O\n0.710858 0.238524 0.800987 O\n0.289142 0.761476 0.199013 O\n0.761476 0.289142 0.199013 O\n0.238524 0.710858 0.800987 O\n0.242053 0.242053 0.945806 O\n0.757947 0.757947 0.054194 O\n",
"nsites": 12,
"nelements": 4,
"elements": [
"Na",
"Ga",
"S",
"O"
],
"chemical_system": "Ga-Na-O-S",
"density": 3.1423461721327537,
"density_atomic": 0.07972385571883366,
"volume": 150.5195639598897,
"volume_molar": 7.553750010835657,
"formula_full": "Na1 Ga1 S2 O8",
"formula_reduced": "NaGa(SO4)2",
"formula_anonymous": "ABC2D8",
"energy": -76.68350251,
"energy_per_atom": -6.390291875833333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -71.18750251,
"band_gap": 4.319999999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002847,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:17.920000Z",
"spacegroup": 12
},
{
"id": "mp-1224440",
"created_at": "2022-09-04T14:41:19.069565Z",
"structure_string": "Hf2 Cr2 Cu2 Se8\n1.0\n-3.764933 3.823761 5.355057\n3.764933 -3.823761 5.355057\n3.764933 3.823761 -5.355057\nHf Cr Cu Se\n2 2 2 8\ndirect\n0.000000 0.500000 0.000000 Hf\n0.000000 0.000000 0.500000 Hf\n0.500000 0.500000 0.000000 Cr\n0.000000 0.500000 0.500000 Cr\n0.627028 0.877028 0.750000 Cu\n0.372972 0.122972 0.250000 Cu\n0.239107 0.741045 0.498062 Se\n0.742983 0.741045 0.001938 Se\n0.750405 0.731613 0.481209 Se\n0.750405 0.269196 0.018791 Se\n0.760893 0.258955 0.501938 Se\n0.257017 0.258955 0.998062 Se\n0.249595 0.268387 0.518791 Se\n0.249595 0.730804 0.981209 Se\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Hf",
"Cr",
"Cu",
"Se"
],
"chemical_system": "Cr-Cu-Hf-Se",
"density": 6.568191078800321,
"density_atomic": 0.04540001069100669,
"volume": 308.36997143644436,
"volume_molar": 13.264624101053194,
"formula_full": "Hf2 Cr2 Cu2 Se8",
"formula_reduced": "HfCrCuSe4",
"formula_anonymous": "ABCD4",
"energy": -90.24349845,
"energy_per_atom": -6.445964175,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -86.46749845,
"band_gap": 0.0792999999999999,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 5.9996628,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:17.863000Z",
"spacegroup": 74
},
{
"id": "mp-1110804",
"created_at": "2022-09-04T14:41:19.069617Z",
"structure_string": "Rb2 Ag1 Sb1 Br6\n1.0\n0.000000 5.655269 5.655269\n5.655269 0.000000 5.655269\n5.655269 5.655269 0.000000\nRb Ag Sb Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Ag\n0.000000 0.000000 0.000000 Sb\n0.750924 0.249076 0.249076 Br\n0.249076 0.249076 0.750924 Br\n0.249076 0.750924 0.750924 Br\n0.249076 0.750924 0.249076 Br\n0.750924 0.249076 0.750924 Br\n0.750924 0.750924 0.249076 Br\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Rb",
"Ag",
"Sb",
"Br"
],
"chemical_system": "Ag-Br-Rb-Sb",
"density": 4.039577554820427,
"density_atomic": 0.02764459308921339,
"volume": 361.7343893515976,
"volume_molar": 21.784154104079658,
"formula_full": "Rb2 Ag1 Sb1 Br6",
"formula_reduced": "Rb2AgSbBr6",
"formula_anonymous": "ABC2D6",
"energy": -32.41743564,
"energy_per_atom": -3.241743564,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -29.21343564,
"band_gap": 1.1538,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0008355,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:13.758000Z",
"spacegroup": 225
}
]
}