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=-formula_anonymous&page=10201",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-formula_anonymous&page=10199",
"results": [
{
"id": "mp-1203614",
"created_at": "2022-09-04T14:43:21.185454Z",
"structure_string": "Er10 Ge20 Ir8\n1.0\n13.012437 0.000000 0.000000\n0.000000 13.012437 0.000000\n0.000000 0.000000 4.327216\nEr Ge Ir\n10 20 8\ndirect\n0.500000 0.500000 0.000000 Er\n0.000000 0.000000 0.000000 Er\n0.673963 0.173963 0.500000 Er\n0.326037 0.826037 0.500000 Er\n0.173963 0.326037 0.500000 Er\n0.826037 0.673963 0.500000 Er\n0.884295 0.384295 0.500000 Er\n0.115705 0.615705 0.500000 Er\n0.384295 0.115705 0.500000 Er\n0.615705 0.884295 0.500000 Er\n0.566317 0.066317 0.000000 Ge\n0.433683 0.933683 0.000000 Ge\n0.066317 0.433683 0.000000 Ge\n0.933683 0.566317 0.000000 Ge\n0.663232 0.700085 0.000000 Ge\n0.336768 0.299915 0.000000 Ge\n0.163232 0.799915 0.000000 Ge\n0.836768 0.200085 0.000000 Ge\n0.299915 0.663232 0.000000 Ge\n0.700085 0.336768 0.000000 Ge\n0.200085 0.163232 0.000000 Ge\n0.799915 0.836768 0.000000 Ge\n0.655913 0.509012 0.500000 Ge\n0.344087 0.490988 0.500000 Ge\n0.155913 0.990988 0.500000 Ge\n0.844087 0.009012 0.500000 Ge\n0.490988 0.655913 0.500000 Ge\n0.509012 0.344087 0.500000 Ge\n0.009012 0.155913 0.500000 Ge\n0.990988 0.844087 0.500000 Ge\n0.746550 0.520946 0.000000 Ir\n0.253450 0.479054 0.000000 Ir\n0.246550 0.979054 0.000000 Ir\n0.753450 0.020946 0.000000 Ir\n0.479054 0.746550 0.000000 Ir\n0.520946 0.253450 0.000000 Ir\n0.020946 0.246550 0.000000 Ir\n0.979054 0.753450 0.000000 Ir\n",
"nsites": 38,
"nelements": 3,
"elements": [
"Er",
"Ge",
"Ir"
],
"chemical_system": "Er-Ge-Ir",
"density": 10.568184677953083,
"density_atomic": 0.05186301287487175,
"volume": 732.6994305495016,
"volume_molar": 11.611629225107745,
"formula_full": "Er10 Ge20 Ir8",
"formula_reduced": "Er5(Ge5Ir2)2",
"formula_anonymous": "A4B5C10",
"energy": -235.76233452,
"energy_per_atom": -6.204271961052632,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -235.76233452,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0009813,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:17.131000Z",
"spacegroup": 127
},
{
"id": "mp-1196760",
"created_at": "2022-09-04T14:39:08.187869Z",
"structure_string": "Sc10 Si20 Rh8\n1.0\n12.418332 0.000000 0.000000\n0.000000 12.418332 0.000000\n0.000000 0.000000 4.063617\nSc Si Rh\n10 20 8\ndirect\n0.500000 0.500000 0.000000 Sc\n0.000000 0.000000 0.000000 Sc\n0.675195 0.175195 0.500000 Sc\n0.324805 0.824805 0.500000 Sc\n0.175195 0.324805 0.500000 Sc\n0.824805 0.675195 0.500000 Sc\n0.886600 0.386600 0.500000 Sc\n0.113400 0.613400 0.500000 Sc\n0.386600 0.113400 0.500000 Sc\n0.613400 0.886600 0.500000 Sc\n0.565896 0.065896 0.000000 Si\n0.434104 0.934104 0.000000 Si\n0.065896 0.434104 0.000000 Si\n0.934104 0.565896 0.000000 Si\n0.663594 0.701104 0.000000 Si\n0.336406 0.298896 0.000000 Si\n0.163594 0.798896 0.000000 Si\n0.836406 0.201104 0.000000 Si\n0.298896 0.663594 0.000000 Si\n0.701104 0.336406 0.000000 Si\n0.201104 0.163594 0.000000 Si\n0.798896 0.836406 0.000000 Si\n0.652891 0.502769 0.500000 Si\n0.347109 0.497231 0.500000 Si\n0.152891 0.997231 0.500000 Si\n0.847109 0.002769 0.500000 Si\n0.497231 0.652891 0.500000 Si\n0.502769 0.347109 0.500000 Si\n0.002769 0.152891 0.500000 Si\n0.997231 0.847109 0.500000 Si\n0.745987 0.520810 0.000000 Rh\n0.254013 0.479190 0.000000 Rh\n0.245987 0.979190 0.000000 Rh\n0.754013 0.020810 0.000000 Rh\n0.479190 0.745987 0.000000 Rh\n0.520810 0.254013 0.000000 Rh\n0.020810 0.245987 0.000000 Rh\n0.979190 0.754013 0.000000 Rh\n",
"nsites": 38,
"nelements": 3,
"elements": [
"Sc",
"Si",
"Rh"
],
"chemical_system": "Rh-Sc-Si",
"density": 4.861055933120658,
"density_atomic": 0.06063791994580468,
"volume": 626.6705723738976,
"volume_molar": 9.931311571014156,
"formula_full": "Sc10 Si20 Rh8",
"formula_reduced": "Sc5(Si5Rh2)2",
"formula_anonymous": "A4B5C10",
"energy": -260.88777315,
"energy_per_atom": -6.8654677144736835,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -262.30777315,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0006919,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:30.624000Z",
"spacegroup": 127
},
{
"id": "mp-1197583",
"created_at": "2022-09-04T14:47:32.898926Z",
"structure_string": "Lu10 Ge20 Rh8\n1.0\n13.031801 0.000000 0.000000\n0.000000 13.031801 0.000000\n0.000000 0.000000 4.212974\nLu Ge Rh\n10 20 8\ndirect\n0.500000 0.500000 0.000000 Lu\n0.000000 0.000000 0.000000 Lu\n0.674989 0.174989 0.500000 Lu\n0.325011 0.825011 0.500000 Lu\n0.174989 0.325011 0.500000 Lu\n0.825011 0.674989 0.500000 Lu\n0.886861 0.386861 0.500000 Lu\n0.113139 0.613139 0.500000 Lu\n0.386861 0.113139 0.500000 Lu\n0.613139 0.886861 0.500000 Lu\n0.566223 0.066223 0.000000 Ge\n0.433777 0.933777 0.000000 Ge\n0.066223 0.433777 0.000000 Ge\n0.933777 0.566223 0.000000 Ge\n0.661893 0.699550 0.000000 Ge\n0.338107 0.300450 0.000000 Ge\n0.161893 0.800450 0.000000 Ge\n0.838107 0.199550 0.000000 Ge\n0.300450 0.661893 0.000000 Ge\n0.699550 0.338107 0.000000 Ge\n0.199550 0.161893 0.000000 Ge\n0.800450 0.838107 0.000000 Ge\n0.655157 0.507646 0.500000 Ge\n0.344843 0.492354 0.500000 Ge\n0.155157 0.992354 0.500000 Ge\n0.844843 0.007646 0.500000 Ge\n0.492354 0.655157 0.500000 Ge\n0.507646 0.344843 0.500000 Ge\n0.007646 0.155157 0.500000 Ge\n0.992354 0.844843 0.500000 Ge\n0.747106 0.520635 0.000000 Rh\n0.252894 0.479365 0.000000 Rh\n0.247106 0.979365 0.000000 Rh\n0.752894 0.020635 0.000000 Rh\n0.479365 0.747106 0.000000 Rh\n0.520635 0.252894 0.000000 Rh\n0.020635 0.247106 0.000000 Rh\n0.979365 0.752894 0.000000 Rh\n",
"nsites": 38,
"nelements": 3,
"elements": [
"Lu",
"Ge",
"Rh"
],
"chemical_system": "Ge-Lu-Rh",
"density": 9.343172290441483,
"density_atomic": 0.05311117855122721,
"volume": 715.4802630363012,
"volume_molar": 11.338744355280081,
"formula_full": "Lu10 Ge20 Rh8",
"formula_reduced": "Lu5(Ge5Rh2)2",
"formula_anonymous": "A4B5C10",
"energy": -225.40841682,
"energy_per_atom": -5.931800442631579,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -225.40841682,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003969,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:12.411000Z",
"spacegroup": 127
},
{
"id": "mp-569477",
"created_at": "2022-09-04T14:41:35.566497Z",
"structure_string": "La20 Al10 Br8\n1.0\n-4.139540 4.139540 16.682048\n4.139540 -4.139540 16.682048\n4.139540 4.139540 -16.682048\nLa Al Br\n20 10 8\ndirect\n0.652242 0.652242 0.000000 La\n0.600337 0.100337 0.843761 La\n0.035212 0.871851 0.500000 La\n0.371851 0.535212 0.500000 La\n0.399663 0.899663 0.156239 La\n0.743424 0.243424 0.843761 La\n0.964788 0.128149 0.500000 La\n0.871851 0.371851 0.836639 La\n0.464788 0.964788 0.836639 La\n0.347758 0.347758 0.000000 La\n0.100337 0.256576 0.500000 La\n0.256576 0.756576 0.156239 La\n0.756576 0.600337 0.500000 La\n0.128149 0.628149 0.163361 La\n0.152242 0.152242 0.000000 La\n0.847758 0.847758 0.000000 La\n0.243424 0.399663 0.500000 La\n0.535212 0.035212 0.163361 La\n0.628149 0.464788 0.500000 La\n0.899663 0.743424 0.500000 La\n0.254015 0.754015 0.738160 Al\n0.484146 0.745985 0.500000 Al\n0.515854 0.254015 0.500000 Al\n0.245985 0.984146 0.500000 Al\n0.750000 0.750000 0.000000 Al\n0.745985 0.245985 0.261840 Al\n0.754015 0.015854 0.500000 Al\n0.015854 0.515854 0.261840 Al\n0.984146 0.484146 0.738160 Al\n0.250000 0.250000 0.000000 Al\n0.142167 0.642167 0.784333 Br\n0.357833 0.142167 0.500000 Br\n0.642167 0.857833 0.500000 Br\n0.444139 0.444139 0.000000 Br\n0.944139 0.944139 0.000000 Br\n0.555861 0.555861 0.000000 Br\n0.055861 0.055861 0.000000 Br\n0.857833 0.357833 0.215667 Br\n",
"nsites": 38,
"nelements": 3,
"elements": [
"La",
"Al",
"Br"
],
"chemical_system": "Al-Br-La",
"density": 5.354601777422209,
"density_atomic": 0.0332330401174321,
"volume": 1143.4403793851961,
"volume_molar": 18.12094451401435,
"formula_full": "La20 Al10 Br8",
"formula_reduced": "La10Al5Br4",
"formula_anonymous": "A4B5C10",
"energy": -184.25719227,
"energy_per_atom": -4.848873480789473,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -179.98519227,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.9032926,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:27.577000Z",
"spacegroup": 140
},
{
"id": "mp-1228123",
"created_at": "2022-09-04T14:41:06.204836Z",
"structure_string": "Ba5 Ga4 Se10\n1.0\n-8.939971 -0.109826 0.000000\n0.109826 8.939971 0.000000\n-4.415073 4.415073 -7.095080\nBa Ga Se\n5 4 10\ndirect\n0.253939 0.253939 0.500000 Ba\n0.753939 0.753939 0.500000 Ba\n0.359452 0.149910 0.000000 Ba\n0.649910 0.859452 0.000000 Ba\n0.153973 0.653973 0.000000 Ba\n0.748386 0.248387 0.500978 Ga\n0.249364 0.749364 0.499022 Ga\n0.774174 0.468541 0.000000 Ga\n0.968541 0.274174 0.000000 Ga\n0.700580 0.501453 0.283386 Se\n0.001453 0.200580 0.283386 Se\n0.501714 0.001714 0.300928 Se\n0.198142 0.698142 0.295229 Se\n0.284838 0.483966 0.716614 Se\n0.983966 0.784838 0.716614 Se\n0.493371 0.993371 0.704771 Se\n0.802642 0.302642 0.699072 Se\n0.508375 0.496861 0.000000 Se\n0.996861 0.008375 0.000000 Se\n",
"nsites": 19,
"nelements": 3,
"elements": [
"Ba",
"Ga",
"Se"
],
"chemical_system": "Ba-Ga-Se",
"density": 5.140361656272003,
"density_atomic": 0.033511173139004466,
"volume": 566.9750778699371,
"volume_molar": 17.970545928130118,
"formula_full": "Ba5 Ga4 Se10",
"formula_reduced": "Ba5(Ga2Se5)2",
"formula_anonymous": "A4B5C10",
"energy": -87.34966894999998,
"energy_per_atom": -4.59735099736842,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -82.62966895,
"band_gap": 2.0136000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0008765,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:13.473000Z",
"spacegroup": 42
},
{
"id": "mp-1197617",
"created_at": "2022-09-04T14:41:09.150284Z",
"structure_string": "Tb10 Ge20 Rh8\n1.0\n13.098329 0.000000 0.000000\n0.000000 13.098329 0.000000\n0.000000 0.000000 4.325365\nTb Ge Rh\n10 20 8\ndirect\n0.500000 0.500000 0.000000 Tb\n0.000000 0.000000 0.000000 Tb\n0.675772 0.175772 0.500000 Tb\n0.324228 0.824228 0.500000 Tb\n0.175772 0.324228 0.500000 Tb\n0.824228 0.675772 0.500000 Tb\n0.886489 0.386489 0.500000 Tb\n0.113511 0.613511 0.500000 Tb\n0.386489 0.113511 0.500000 Tb\n0.613511 0.886489 0.500000 Tb\n0.566314 0.066314 0.000000 Ge\n0.433686 0.933686 0.000000 Ge\n0.066314 0.433686 0.000000 Ge\n0.933686 0.566314 0.000000 Ge\n0.660940 0.700120 0.000000 Ge\n0.339060 0.299880 0.000000 Ge\n0.160940 0.799880 0.000000 Ge\n0.839060 0.200120 0.000000 Ge\n0.299880 0.660940 0.000000 Ge\n0.700120 0.339060 0.000000 Ge\n0.200120 0.160940 0.000000 Ge\n0.799880 0.839060 0.000000 Ge\n0.659804 0.502892 0.500000 Ge\n0.340196 0.497108 0.500000 Ge\n0.159804 0.997108 0.500000 Ge\n0.840196 0.002892 0.500000 Ge\n0.497108 0.659804 0.500000 Ge\n0.502892 0.340196 0.500000 Ge\n0.002892 0.159804 0.500000 Ge\n0.997108 0.840196 0.500000 Ge\n0.745668 0.522051 0.000000 Rh\n0.254332 0.477949 0.000000 Rh\n0.245668 0.977949 0.000000 Rh\n0.754332 0.022051 0.000000 Rh\n0.477949 0.745668 0.000000 Rh\n0.522051 0.254332 0.000000 Rh\n0.022051 0.245668 0.000000 Rh\n0.977949 0.754332 0.000000 Rh\n",
"nsites": 38,
"nelements": 3,
"elements": [
"Tb",
"Ge",
"Rh"
],
"chemical_system": "Ge-Rh-Tb",
"density": 8.649230521505936,
"density_atomic": 0.051206966087331926,
"volume": 742.0865343826883,
"volume_molar": 11.760393595139814,
"formula_full": "Tb10 Ge20 Rh8",
"formula_reduced": "Tb5(Ge5Rh2)2",
"formula_anonymous": "A4B5C10",
"energy": -228.52687571,
"energy_per_atom": -6.013865150263158,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -228.52687571,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0038326,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:10.143000Z",
"spacegroup": 127
},
{
"id": "mp-643659",
"created_at": "2022-09-04T14:42:56.104291Z",
"structure_string": "Ho10 Ge20 Ir8\n1.0\n13.031103 0.000000 0.000000\n0.000000 13.031103 0.000000\n0.000000 0.000000 4.314478\nHo Ge Ir\n10 20 8\ndirect\n0.500000 0.500000 0.000000 Ho\n0.000000 0.000000 0.000000 Ho\n0.673152 0.173152 0.500000 Ho\n0.326848 0.826848 0.500000 Ho\n0.173152 0.326848 0.500000 Ho\n0.826848 0.673152 0.500000 Ho\n0.884745 0.384745 0.500000 Ho\n0.115255 0.615255 0.500000 Ho\n0.384745 0.115255 0.500000 Ho\n0.615255 0.884745 0.500000 Ho\n0.566914 0.066914 0.000000 Ge\n0.433086 0.933086 0.000000 Ge\n0.066914 0.433086 0.000000 Ge\n0.933086 0.566914 0.000000 Ge\n0.663986 0.699458 0.000000 Ge\n0.336014 0.300542 0.000000 Ge\n0.163986 0.800542 0.000000 Ge\n0.836014 0.199458 0.000000 Ge\n0.300542 0.663986 0.000000 Ge\n0.699458 0.336014 0.000000 Ge\n0.199458 0.163986 0.000000 Ge\n0.800542 0.836014 0.000000 Ge\n0.843834 0.007870 0.500000 Ge\n0.156166 0.992130 0.500000 Ge\n0.343834 0.492130 0.500000 Ge\n0.656166 0.507870 0.500000 Ge\n0.992130 0.843834 0.500000 Ge\n0.007870 0.156166 0.500000 Ge\n0.507870 0.343834 0.500000 Ge\n0.492130 0.656166 0.500000 Ge\n0.752996 0.019005 0.000000 Ir\n0.247004 0.980995 0.000000 Ir\n0.252996 0.480995 0.000000 Ir\n0.747004 0.519005 0.000000 Ir\n0.980995 0.752996 0.000000 Ir\n0.019005 0.247004 0.000000 Ir\n0.519005 0.252996 0.000000 Ir\n0.480995 0.747004 0.000000 Ir\n",
"nsites": 38,
"nelements": 3,
"elements": [
"Ho",
"Ge",
"Ir"
],
"chemical_system": "Ge-Ho-Ir",
"density": 10.516262383352077,
"density_atomic": 0.05186722138590379,
"volume": 732.6399792514709,
"volume_molar": 11.610687056462728,
"formula_full": "Ho10 Ge20 Ir8",
"formula_reduced": "Ho5(Ge5Ir2)2",
"formula_anonymous": "A4B5C10",
"energy": -238.32103567,
"energy_per_atom": -6.271606201842105,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -238.32103567,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0121787,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:00.286000Z",
"spacegroup": 127
},
{
"id": "mp-1227465",
"created_at": "2022-09-04T14:47:09.707793Z",
"structure_string": "Ca4 Zn51\n1.0\n14.233055 -4.328058 0.000000\n14.233055 4.328058 0.000000\n12.916957 0.000000 7.379983\nCa Zn\n4 51\ndirect\n0.874995 0.874995 0.874995 Ca\n0.375492 0.375492 0.375492 Ca\n0.125005 0.125005 0.125005 Ca\n0.624508 0.624508 0.624508 Ca\n0.717756 0.479586 0.082728 Zn\n0.218860 0.978537 0.581223 Zn\n0.400850 0.158541 0.038927 Zn\n0.900362 0.660090 0.539431 Zn\n0.282244 0.520414 0.917272 Zn\n0.781140 0.021463 0.418777 Zn\n0.599150 0.841459 0.961073 Zn\n0.099638 0.339910 0.460569 Zn\n0.823128 0.237214 0.468615 Zn\n0.332386 0.729627 0.967371 Zn\n0.294289 0.414147 0.645103 Zn\n0.789120 0.908072 0.151188 Zn\n0.705711 0.585853 0.354897 Zn\n0.210880 0.091928 0.848812 Zn\n0.176872 0.762786 0.531385 Zn\n0.667614 0.270373 0.032629 Zn\n0.158541 0.038927 0.400850 Zn\n0.660090 0.539431 0.900362 Zn\n0.479586 0.082728 0.717756 Zn\n0.978537 0.581223 0.218860 Zn\n0.841459 0.961073 0.599150 Zn\n0.339910 0.460569 0.099638 Zn\n0.520414 0.917272 0.282244 Zn\n0.021463 0.418777 0.781140 Zn\n0.414147 0.645103 0.294289 Zn\n0.908072 0.151188 0.789120 Zn\n0.237214 0.468615 0.823128 Zn\n0.729627 0.967371 0.332386 Zn\n0.762786 0.531385 0.176872 Zn\n0.270373 0.032629 0.667614 Zn\n0.585853 0.354897 0.705711 Zn\n0.091928 0.848812 0.210880 Zn\n0.917272 0.282244 0.520414 Zn\n0.418777 0.781140 0.021463 Zn\n0.961073 0.599150 0.841459 Zn\n0.460569 0.099638 0.339910 Zn\n0.082728 0.717756 0.479586 Zn\n0.581223 0.218860 0.978537 Zn\n0.038927 0.400850 0.158541 Zn\n0.539431 0.900362 0.660090 Zn\n0.354897 0.705711 0.585853 Zn\n0.848812 0.210880 0.091928 Zn\n0.531385 0.176872 0.762786 Zn\n0.032629 0.667614 0.270373 Zn\n0.468615 0.823128 0.237214 Zn\n0.967371 0.332386 0.729627 Zn\n0.645103 0.294289 0.414147 Zn\n0.151188 0.789120 0.908072 Zn\n0.000000 0.000000 0.000000 Zn\n0.750141 0.750141 0.750141 Zn\n0.249859 0.249859 0.249859 Zn\n",
"nsites": 55,
"nelements": 2,
"elements": [
"Ca",
"Zn"
],
"chemical_system": "Ca-Zn",
"density": 6.385063295813661,
"density_atomic": 0.06049035492887252,
"volume": 909.2358618935475,
"volume_molar": 9.955538807932479,
"formula_full": "Ca4 Zn51",
"formula_reduced": "Ca4Zn51",
"formula_anonymous": "A4B51",
"energy": -80.70976853,
"energy_per_atom": -1.467450336909091,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -80.70976853,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005269,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:54.261000Z",
"spacegroup": 148
},
{
"id": "mp-1218673",
"created_at": "2022-09-04T14:47:36.357992Z",
"structure_string": "Sr4 Zn51\n1.0\n14.310878 -4.362261 0.000000\n14.310878 4.362261 0.000000\n12.981168 0.000000 7.437730\nSr Zn\n4 51\ndirect\n0.875002 0.875002 0.875002 Sr\n0.375596 0.375596 0.375596 Sr\n0.124998 0.124998 0.124998 Sr\n0.624404 0.624404 0.624404 Sr\n0.718139 0.479766 0.081934 Zn\n0.219018 0.979041 0.580717 Zn\n0.400891 0.158826 0.039198 Zn\n0.900599 0.659750 0.539758 Zn\n0.281861 0.520234 0.918066 Zn\n0.780982 0.020959 0.419283 Zn\n0.599109 0.841174 0.960802 Zn\n0.099401 0.340250 0.460242 Zn\n0.822189 0.237427 0.469022 Zn\n0.331869 0.729775 0.967623 Zn\n0.295195 0.413797 0.645032 Zn\n0.789628 0.907608 0.151347 Zn\n0.704805 0.586203 0.354968 Zn\n0.210372 0.092392 0.848653 Zn\n0.177811 0.762573 0.530978 Zn\n0.668131 0.270225 0.032377 Zn\n0.158826 0.039198 0.400891 Zn\n0.659750 0.539758 0.900599 Zn\n0.479766 0.081934 0.718139 Zn\n0.979041 0.580717 0.219018 Zn\n0.841174 0.960802 0.599109 Zn\n0.340250 0.460242 0.099401 Zn\n0.520234 0.918066 0.281861 Zn\n0.020959 0.419283 0.780982 Zn\n0.413797 0.645032 0.295195 Zn\n0.907608 0.151347 0.789628 Zn\n0.237427 0.469022 0.822189 Zn\n0.729775 0.967623 0.331869 Zn\n0.762573 0.530978 0.177811 Zn\n0.270225 0.032377 0.668131 Zn\n0.586203 0.354968 0.704805 Zn\n0.092392 0.848653 0.210372 Zn\n0.918066 0.281861 0.520234 Zn\n0.419283 0.780982 0.020959 Zn\n0.960802 0.599109 0.841174 Zn\n0.460242 0.099401 0.340250 Zn\n0.081934 0.718139 0.479766 Zn\n0.580717 0.219018 0.979041 Zn\n0.039198 0.400891 0.158826 Zn\n0.539758 0.900599 0.659750 Zn\n0.354968 0.704805 0.586203 Zn\n0.848653 0.210372 0.092392 Zn\n0.530978 0.177811 0.762573 Zn\n0.032377 0.668131 0.270225 Zn\n0.469022 0.822189 0.237427 Zn\n0.967623 0.331869 0.729775 Zn\n0.645032 0.295195 0.413797 Zn\n0.151347 0.789628 0.907608 Zn\n0.000000 0.000000 0.000000 Zn\n0.750071 0.750071 0.750071 Zn\n0.249929 0.249929 0.249929 Zn\n",
"nsites": 55,
"nelements": 2,
"elements": [
"Sr",
"Zn"
],
"chemical_system": "Sr-Zn",
"density": 6.5916788188473285,
"density_atomic": 0.05922626686813119,
"volume": 928.6420182865639,
"volume_molar": 10.168023545040331,
"formula_full": "Sr4 Zn51",
"formula_reduced": "Sr4Zn51",
"formula_anonymous": "A4B51",
"energy": -79.99826991,
"energy_per_atom": -1.4545139983636364,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -79.99826991,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0105796,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:19.720000Z",
"spacegroup": 148
},
{
"id": "mp-1227723",
"created_at": "2022-09-04T14:40:39.930774Z",
"structure_string": "Eu4 Zn51\n1.0\n-6.085730 -6.085730 0.000000\n0.000000 6.085730 -6.085730\n6.022537 -6.022537 -12.108266\nEu Zn\n4 51\ndirect\n0.874930 0.749860 0.375210 Eu\n0.374568 0.749136 0.876296 Eu\n0.625070 0.250140 0.124790 Eu\n0.125432 0.250864 0.623704 Eu\n0.338429 0.442087 0.102726 Zn\n0.842574 0.441512 0.598716 Zn\n0.161571 0.557913 0.397274 Zn\n0.657426 0.558488 0.901284 Zn\n0.984541 0.204728 0.221600 Zn\n0.478610 0.197431 0.720876 Zn\n0.515459 0.795273 0.278400 Zn\n0.021390 0.802569 0.779124 Zn\n0.710519 0.060016 0.349141 Zn\n0.209545 0.059209 0.849786 Zn\n0.789481 0.939984 0.150859 Zn\n0.290455 0.940791 0.650214 Zn\n0.668400 0.699230 0.029431 Zn\n0.169186 0.699595 0.529204 Zn\n0.831600 0.300770 0.470569 Zn\n0.330814 0.300405 0.970796 Zn\n0.044812 0.206383 0.397274 Zn\n0.540228 0.197654 0.901284 Zn\n0.455188 0.793617 0.102726 Zn\n0.959772 0.802346 0.598716 Zn\n0.926328 0.441787 0.278400 Zn\n0.418307 0.439697 0.779124 Zn\n0.573672 0.558213 0.221600 Zn\n0.081693 0.560303 0.720876 Zn\n0.909157 0.698638 0.150859 Zn\n0.408995 0.699450 0.650214 Zn\n0.590843 0.301362 0.349141 Zn\n0.091005 0.300550 0.849786 Zn\n0.228661 0.060261 0.470569 Zn\n0.728800 0.059614 0.970796 Zn\n0.271339 0.939739 0.029431 Zn\n0.771200 0.940386 0.529204 Zn\n0.220186 0.793859 0.221600 Zn\n0.718821 0.800514 0.720876 Zn\n0.279814 0.206141 0.278400 Zn\n0.781179 0.199486 0.779124 Zn\n0.103658 0.558845 0.102726 Zn\n0.598937 0.558710 0.598716 Zn\n0.396342 0.441155 0.397274 Zn\n0.901063 0.441290 0.901284 Zn\n0.030830 0.302169 0.029431 Zn\n0.530410 0.301610 0.529204 Zn\n0.469170 0.697831 0.470569 Zn\n0.969590 0.698390 0.970796 Zn\n0.349497 0.940340 0.349141 Zn\n0.849664 0.940669 0.849786 Zn\n0.150503 0.059660 0.150859 Zn\n0.650336 0.059331 0.650214 Zn\n0.750000 0.500000 0.750000 Zn\n0.000012 0.000023 0.999965 Zn\n0.499988 0.999977 0.500035 Zn\n",
"nsites": 55,
"nelements": 2,
"elements": [
"Eu",
"Zn"
],
"chemical_system": "Eu-Zn",
"density": 7.320690795205997,
"density_atomic": 0.061483719651194764,
"volume": 894.5457482407089,
"volume_molar": 9.794691658481947,
"formula_full": "Eu4 Zn51",
"formula_reduced": "Eu4Zn51",
"formula_anonymous": "A4B51",
"energy": -115.27827096,
"energy_per_atom": -2.095968562909091,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -115.27827096,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 27.9331723,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:06.361000Z",
"spacegroup": 148
},
{
"id": "mp-1196361",
"created_at": "2022-09-04T14:40:40.118468Z",
"structure_string": "Pr20 Sn16\n1.0\n-8.348854 0.000000 0.000000\n0.000000 0.000000 -8.543474\n0.000000 -16.178939 0.000000\nPr Sn\n20 16\ndirect\n0.368416 0.835552 0.880183 Pr\n0.868416 0.664448 0.619817 Pr\n0.631584 0.164448 0.380183 Pr\n0.131584 0.335552 0.119817 Pr\n0.631584 0.164448 0.119817 Pr\n0.131584 0.335552 0.380183 Pr\n0.368416 0.835552 0.619817 Pr\n0.868416 0.664448 0.880183 Pr\n0.518879 0.317169 0.900462 Pr\n0.018879 0.182831 0.599538 Pr\n0.481121 0.682831 0.400462 Pr\n0.981121 0.817169 0.099538 Pr\n0.481121 0.682831 0.099538 Pr\n0.981121 0.817169 0.400462 Pr\n0.518879 0.317169 0.599538 Pr\n0.018879 0.182831 0.900462 Pr\n0.197473 0.500655 0.750000 Pr\n0.697473 0.999345 0.750000 Pr\n0.802527 0.499345 0.250000 Pr\n0.302527 0.000655 0.250000 Pr\n0.290111 0.032555 0.042851 Sn\n0.790111 0.467445 0.457149 Sn\n0.709889 0.967445 0.542851 Sn\n0.209889 0.532555 0.957149 Sn\n0.709889 0.967445 0.957149 Sn\n0.209889 0.532555 0.542851 Sn\n0.290111 0.032555 0.457149 Sn\n0.790111 0.467445 0.042851 Sn\n0.568202 0.616419 0.750000 Sn\n0.068202 0.883581 0.750000 Sn\n0.431798 0.383581 0.250000 Sn\n0.931798 0.116419 0.250000 Sn\n0.321077 0.142282 0.750000 Sn\n0.821077 0.357718 0.750000 Sn\n0.678923 0.857718 0.250000 Sn\n0.178923 0.642282 0.250000 Sn\n",
"nsites": 36,
"nelements": 2,
"elements": [
"Pr",
"Sn"
],
"chemical_system": "Pr-Sn",
"density": 6.7881400979462425,
"density_atomic": 0.031195438498466017,
"volume": 1154.0148730965984,
"volume_molar": 19.304555569225702,
"formula_full": "Pr20 Sn16",
"formula_reduced": "Pr5Sn4",
"formula_anonymous": "A4B5",
"energy": -186.69669699,
"energy_per_atom": -5.186019360833333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -186.69669699,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.5890241,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:04.751000Z",
"spacegroup": 62
},
{
"id": "mp-2631",
"created_at": "2022-09-04T14:40:34.764581Z",
"structure_string": "Ba8 Al10\n1.0\n3.060197 -5.300417 0.000000\n3.060197 5.300417 0.000000\n0.000000 0.000000 17.954286\nBa Al\n8 10\ndirect\n0.000000 0.000000 0.356270 Ba\n0.000000 0.000000 0.856270 Ba\n0.000000 0.000000 0.643730 Ba\n0.000000 0.000000 0.143730 Ba\n0.333333 0.666667 0.929654 Ba\n0.666667 0.333333 0.429654 Ba\n0.666667 0.333333 0.070346 Ba\n0.333333 0.666667 0.570346 Ba\n0.490366 0.980732 0.750000 Al\n0.509634 0.490366 0.250000 Al\n0.980732 0.490366 0.250000 Al\n0.019268 0.509634 0.750000 Al\n0.490366 0.509634 0.750000 Al\n0.509634 0.019268 0.250000 Al\n0.333333 0.666667 0.362515 Al\n0.666667 0.333333 0.862515 Al\n0.333333 0.666667 0.137485 Al\n0.666667 0.333333 0.637485 Al\n",
"nsites": 18,
"nelements": 2,
"elements": [
"Ba",
"Al"
],
"chemical_system": "Al-Ba",
"density": 3.9013468771622106,
"density_atomic": 0.030904017938651402,
"volume": 582.448535841922,
"volume_molar": 19.48659482386644,
"formula_full": "Ba8 Al10",
"formula_reduced": "Ba4Al5",
"formula_anonymous": "A4B5",
"energy": -56.80005949,
"energy_per_atom": -3.155558860555556,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -56.80005949,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.0004944,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:00.761000Z",
"spacegroup": 194
}
]
}