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=51",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_theoretical&page=49",
"results": [
{
"id": "mp-1273535",
"created_at": "2022-09-04T14:43:01.582458Z",
"structure_string": "Li4 V6 Co2 O16\n1.0\n-3.003263 1.694154 4.859540\n-0.011865 3.426738 -4.880085\n-5.797003 -6.674121 -4.768770\nLi V Co O\n4 6 2 16\ndirect\n0.871670 0.441371 0.313664 Li\n0.876943 0.930983 0.813299 Li\n0.123108 0.069042 0.186702 Li\n0.128342 0.558613 0.686341 Li\n0.500054 0.000037 0.499991 V\n0.499977 0.499952 0.499990 V\n0.999955 0.499982 0.000010 V\n0.499991 0.500073 0.999985 V\n0.499953 0.999931 0.999926 V\n0.999989 0.000001 0.500048 V\n0.490666 0.754337 0.249908 Co\n0.509320 0.245669 0.750088 Co\n0.272822 0.147144 0.393040 O\n0.252165 0.628287 0.892746 O\n0.747739 0.371700 0.107161 O\n0.727265 0.852871 0.607049 O\n0.716964 0.092968 0.380438 O\n0.734599 0.580975 0.875768 O\n0.726567 0.649129 0.375188 O\n0.746763 0.146338 0.881658 O\n0.284781 0.641625 0.382316 O\n0.293344 0.126679 0.880450 O\n0.706585 0.873327 0.119504 O\n0.715300 0.358397 0.617772 O\n0.253216 0.853615 0.118258 O\n0.273474 0.350893 0.624886 O\n0.265367 0.419039 0.124188 O\n0.283082 0.907022 0.619626 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"V",
"Co",
"O"
],
"chemical_system": "Co-Li-O-V",
"density": 4.026987318543467,
"density_atomic": 0.09600726271975543,
"volume": 291.6446027810606,
"volume_molar": 6.272588749435123,
"formula_full": "Li4 V6 Co2 O16",
"formula_reduced": "Li2V3CoO8",
"formula_anonymous": "AB2C3D8",
"energy": -219.6200979,
"energy_per_atom": -7.8435749249999995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -195.1520979,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.7356225,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:04.185000Z",
"spacegroup": 2
},
{
"id": "mp-1034472",
"created_at": "2022-09-04T14:43:01.683580Z",
"structure_string": "Sr1 Mg14 V1 O16\n1.0\n8.670965 0.000000 0.000000\n0.000000 8.670965 0.000000\n0.000000 0.000000 4.399759\nSr Mg V O\n1 14 1 16\ndirect\n0.500000 0.500000 -0.000000 Sr\n-0.000000 0.500000 -0.000000 Mg\n0.500000 -0.000000 -0.000000 Mg\n-0.000000 0.250011 0.500000 Mg\n-0.000000 0.749989 0.500000 Mg\n0.500000 0.240094 0.500000 Mg\n0.500000 0.759906 0.500000 Mg\n0.250011 -0.000000 0.500000 Mg\n0.240094 0.500000 0.500000 Mg\n0.749989 -0.000000 0.500000 Mg\n0.759906 0.500000 0.500000 Mg\n0.244722 0.244722 -0.000000 Mg\n0.244722 0.755278 -0.000000 Mg\n0.755278 0.244722 0.000000 Mg\n0.755278 0.755278 0.000000 Mg\n-0.000000 -0.000000 -0.000000 V\n0.251157 -0.000000 -0.000000 O\n0.228730 0.500000 -0.000000 O\n0.748843 -0.000000 -0.000000 O\n0.771270 0.500000 -0.000000 O\n0.249283 0.249283 0.500000 O\n0.249283 0.750717 0.500000 O\n0.750717 0.249283 0.500000 O\n0.750717 0.750717 0.500000 O\n-0.000000 -0.000000 0.500000 O\n-0.000000 0.500000 0.500000 O\n0.500000 -0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n-0.000000 0.251157 -0.000000 O\n-0.000000 0.748843 0.000000 O\n0.500000 0.228730 -0.000000 O\n0.500000 0.771270 -0.000000 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Sr",
"Mg",
"V",
"O"
],
"chemical_system": "Mg-O-Sr-V",
"density": 3.6886498725788597,
"density_atomic": 0.09673557635536988,
"volume": 330.7986699995885,
"volume_molar": 6.225362981119724,
"formula_full": "Sr1 Mg14 V1 O16",
"formula_reduced": "SrMg14VO16",
"formula_anonymous": "ABC14D16",
"energy": -205.30663761,
"energy_per_atom": -6.4158324253125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -192.61463761,
"band_gap": 4.1511,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 3.0000004,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:58.747000Z",
"spacegroup": 123
},
{
"id": "mp-705555",
"created_at": "2022-09-04T14:43:01.442679Z",
"structure_string": "Fe20 O22\n1.0\n6.810320 0.000000 0.000000\n-2.145893 6.550603 0.000000\n-2.601589 -2.213225 10.200542\nFe O\n20 22\ndirect\n0.500000 0.000000 0.500000 Fe\n0.668272 0.912399 0.270387 Fe\n0.500000 0.000000 0.000000 Fe\n0.130956 0.178093 0.953103 Fe\n0.331728 0.087601 0.729613 Fe\n0.944731 0.259378 0.684859 Fe\n0.142786 0.180539 0.451003 Fe\n0.762125 0.360692 0.406408 Fe\n0.966056 0.273159 0.186028 Fe\n0.582563 0.442628 0.137312 Fe\n0.774996 0.348923 0.908719 Fe\n0.417437 0.557372 0.862688 Fe\n0.593724 0.470581 0.641573 Fe\n0.237875 0.639308 0.593592 Fe\n0.406276 0.529419 0.358427 Fe\n0.055269 0.740622 0.315141 Fe\n0.225004 0.651077 0.091281 Fe\n0.869044 0.821907 0.046897 Fe\n0.033944 0.726841 0.813972 Fe\n0.857214 0.819461 0.548997 Fe\n0.077001 0.445693 0.378728 O\n0.904074 0.532072 0.120073 O\n0.095926 0.467928 0.879927 O\n0.741860 0.624332 0.852952 O\n0.922999 0.554307 0.621272 O\n0.538866 0.719353 0.560154 O\n0.735331 0.651668 0.337864 O\n0.372814 0.802946 0.301734 O\n0.552086 0.733399 0.078663 O\n0.173228 0.890399 0.003625 O\n0.340059 0.821252 0.794262 O\n0.028788 0.000016 0.754824 O\n0.182996 0.915719 0.533567 O\n0.817004 0.084281 0.466433 O\n0.971212 0.999984 0.245176 O\n0.659941 0.178748 0.205738 O\n0.826772 0.109601 0.996375 O\n0.447914 0.266601 0.921337 O\n0.627186 0.197054 0.698266 O\n0.264669 0.348332 0.662136 O\n0.461134 0.280647 0.439846 O\n0.258140 0.375668 0.147048 O\n",
"nsites": 42,
"nelements": 2,
"elements": [
"Fe",
"O"
],
"chemical_system": "Fe-O",
"density": 5.36000726856962,
"density_atomic": 0.09229480221337524,
"volume": 455.0635462970136,
"volume_molar": 6.524896977489031,
"formula_full": "Fe20 O22",
"formula_reduced": "Fe10O11",
"formula_anonymous": "A10B11",
"energy": -340.87579261,
"energy_per_atom": -8.116090300238096,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -280.64179261,
"band_gap": 1.2106,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 83.9998863,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:06.845000Z",
"spacegroup": 2
},
{
"id": "mp-1212321",
"created_at": "2022-09-04T14:43:01.444733Z",
"structure_string": "Ho16 Mg4 Ru4\n1.0\n0.000000 6.836933 6.836933\n6.836933 0.000000 6.836933\n6.836933 6.836933 0.000000\nHo Mg Ru\n16 4 4\ndirect\n0.343676 0.343676 0.343676 Ho\n0.343676 0.343676 0.968972 Ho\n0.343676 0.968972 0.343676 Ho\n0.968972 0.343676 0.343676 Ho\n0.814202 0.185798 0.185798 Ho\n0.185798 0.814202 0.814202 Ho\n0.185798 0.814202 0.185798 Ho\n0.814202 0.185798 0.814202 Ho\n0.185798 0.185798 0.814202 Ho\n0.814202 0.814202 0.185798 Ho\n0.936972 0.563028 0.563028 Ho\n0.563028 0.936972 0.936972 Ho\n0.563028 0.936972 0.563028 Ho\n0.936972 0.563028 0.936972 Ho\n0.563028 0.563028 0.936972 Ho\n0.936972 0.936972 0.563028 Ho\n0.579024 0.579024 0.579024 Mg\n0.579024 0.579024 0.262929 Mg\n0.579024 0.262929 0.579024 Mg\n0.262929 0.579024 0.579024 Mg\n0.139559 0.139559 0.139559 Ru\n0.139559 0.139559 0.581322 Ru\n0.139559 0.581322 0.139559 Ru\n0.581322 0.139559 0.139559 Ru\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Ho",
"Mg",
"Ru"
],
"chemical_system": "Ho-Mg-Ru",
"density": 8.158645081693573,
"density_atomic": 0.037548904786418966,
"volume": 639.1664453734091,
"volume_molar": 16.038126262948005,
"formula_full": "Ho16 Mg4 Ru4",
"formula_reduced": "Ho4MgRu",
"formula_anonymous": "ABC4",
"energy": -122.86836384,
"energy_per_atom": -5.11951516,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -122.86836384,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.049522,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:04.475000Z",
"spacegroup": 216
},
{
"id": "mp-1224705",
"created_at": "2022-09-04T14:42:59.172995Z",
"structure_string": "Ho18 Al10 Se42\n1.0\n8.149276 -8.723975 0.000000\n8.149276 8.723975 0.000000\n-1.189926 0.000000 11.878658\nHo Al Se\n18 10 42\ndirect\n0.119598 0.887243 0.261550 Ho\n0.776141 0.546125 0.927149 Ho\n0.450586 0.232078 0.603295 Ho\n0.232078 0.603295 0.450586 Ho\n0.887243 0.261550 0.119598 Ho\n0.546125 0.927149 0.776141 Ho\n0.927149 0.776141 0.546125 Ho\n0.603295 0.450586 0.232078 Ho\n0.261550 0.119598 0.887243 Ho\n0.565134 0.791038 0.416629 Ho\n0.223129 0.453384 0.071947 Ho\n0.901415 0.126485 0.755224 Ho\n0.453384 0.071947 0.223129 Ho\n0.126485 0.755224 0.901415 Ho\n0.791038 0.416629 0.565134 Ho\n0.755224 0.901415 0.126485 Ho\n0.416629 0.565134 0.791038 Ho\n0.071947 0.223129 0.453384 Ho\n0.613435 0.280521 0.951531 Al\n0.280521 0.951531 0.613435 Al\n0.951531 0.613435 0.280521 Al\n0.777651 0.117557 0.450863 Al\n0.450863 0.777651 0.117557 Al\n0.117557 0.450863 0.777651 Al\n0.141116 0.141116 0.141116 Al\n0.826860 0.826860 0.826860 Al\n0.327171 0.327171 0.327171 Al\n0.641058 0.641058 0.641058 Al\n0.489977 0.157169 0.826106 Se\n0.157169 0.826106 0.489977 Se\n0.826106 0.489977 0.157169 Se\n0.991163 0.325118 0.657812 Se\n0.657812 0.991163 0.325118 Se\n0.325118 0.657812 0.991163 Se\n0.552648 0.464637 0.991235 Se\n0.218205 0.135450 0.647949 Se\n0.893611 0.801035 0.309775 Se\n0.801035 0.309775 0.893611 Se\n0.464637 0.991235 0.552648 Se\n0.135450 0.647949 0.218205 Se\n0.647949 0.218205 0.135450 Se\n0.309775 0.893611 0.801035 Se\n0.991235 0.552648 0.464637 Se\n0.940587 0.035233 0.526256 Se\n0.618691 0.702622 0.189760 Se\n0.285472 0.370668 0.846183 Se\n0.702622 0.189760 0.618691 Se\n0.370668 0.846183 0.285472 Se\n0.035233 0.526256 0.940587 Se\n0.846183 0.285472 0.370668 Se\n0.526256 0.940587 0.035233 Se\n0.189760 0.618691 0.702622 Se\n0.586751 0.439546 0.689484 Se\n0.238785 0.103683 0.336766 Se\n0.899387 0.759825 0.004872 Se\n0.759825 0.004872 0.899387 Se\n0.439546 0.689484 0.586751 Se\n0.103683 0.336766 0.238785 Se\n0.336766 0.238785 0.103683 Se\n0.004872 0.899387 0.759825 Se\n0.689484 0.586751 0.439546 Se\n0.713719 0.849028 0.616420 Se\n0.378373 0.515881 0.270355 Se\n0.055293 0.204418 0.954846 Se\n0.515881 0.270355 0.378373 Se\n0.204418 0.954846 0.055293 Se\n0.849028 0.616420 0.713719 Se\n0.954846 0.055293 0.204418 Se\n0.616420 0.713719 0.849028 Se\n0.270355 0.378373 0.515881 Se\n",
"nsites": 70,
"nelements": 3,
"elements": [
"Ho",
"Al",
"Se"
],
"chemical_system": "Al-Ho-Se",
"density": 6.444409147057948,
"density_atomic": 0.041444530729586294,
"volume": 1689.0045264773287,
"volume_molar": 14.530604289605172,
"formula_full": "Ho18 Al10 Se42",
"formula_reduced": "Ho9Al5Se21",
"formula_anonymous": "A5B9C21",
"energy": -389.91015721,
"energy_per_atom": -5.570145103000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -370.08615721,
"band_gap": 1.6635,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 9.7e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:07.580000Z",
"spacegroup": 146
},
{
"id": "mp-1040816",
"created_at": "2022-09-04T14:43:01.052640Z",
"structure_string": "La1 Cr1 Sb1 O6\n1.0\n5.477488 0.000000 0.000000\n-2.725287 4.759686 0.000000\n-2.711749 -1.575165 4.535272\nLa Cr Sb O\n1 1 1 6\ndirect\n0.500003 0.742325 0.759274 La\n0.995403 0.487960 0.004422 Cr\n0.001060 0.990944 0.504565 Sb\n0.502604 0.746029 0.327831 O\n0.923252 0.699592 0.203964 O\n0.079285 0.296566 0.782997 O\n0.933783 0.198902 0.199675 O\n0.065507 0.766807 0.787640 O\n0.499516 0.229465 0.689870 O\n",
"nsites": 9,
"nelements": 4,
"elements": [
"La",
"Cr",
"Sb",
"O"
],
"chemical_system": "Cr-La-O-Sb",
"density": 5.739129102281024,
"density_atomic": 0.07611660914168233,
"volume": 118.23963391810496,
"volume_molar": 7.911730209618871,
"formula_full": "La1 Cr1 Sb1 O6",
"formula_reduced": "LaCrSbO6",
"formula_anonymous": "ABCD6",
"energy": -69.87788268999999,
"energy_per_atom": -7.764209187777777,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -63.75688269,
"band_gap": 0.3176999999999994,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 2.0001024,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:04.558000Z",
"spacegroup": 1
},
{
"id": "mp-1227162",
"created_at": "2022-09-04T14:43:01.445978Z",
"structure_string": "Ca1 Yb3 Mn4 O12\n1.0\n7.522663 0.000000 0.000000\n0.000000 5.251838 0.000000\n0.000000 0.000035 5.364315\nCa Yb Mn O\n1 3 4 12\ndirect\n0.500000 0.991487 0.547196 Ca\n0.500000 0.511021 0.052728 Yb\n0.000000 0.011165 0.445602 Yb\n0.000000 0.488751 0.947268 Yb\n0.751270 0.499937 0.500007 Mn\n0.249119 0.999861 0.999347 Mn\n0.248730 0.499937 0.500007 Mn\n0.750881 0.999861 0.999347 Mn\n0.288747 0.699054 0.799524 O\n0.711005 0.796903 0.295688 O\n0.792290 0.297215 0.203970 O\n0.205745 0.203190 0.704598 O\n0.207710 0.297215 0.203970 O\n0.794255 0.203190 0.704598 O\n0.711253 0.699054 0.799524 O\n0.288995 0.796903 0.295688 O\n0.500000 0.080561 0.981926 O\n0.500000 0.423946 0.479118 O\n0.000000 0.918531 0.019925 O\n0.000000 0.582215 0.519967 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Ca",
"Yb",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Yb",
"density": 7.607564151763753,
"density_atomic": 0.09436974801235723,
"volume": 211.93232387757467,
"volume_molar": 6.381431429923319,
"formula_full": "Ca1 Yb3 Mn4 O12",
"formula_reduced": "CaYb3Mn4O12",
"formula_anonymous": "AB3C4D12",
"energy": -155.66590386,
"energy_per_atom": -7.783295192999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -140.74990386,
"band_gap": 0.5647000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.0006388,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:59.621000Z",
"spacegroup": 6
},
{
"id": "mp-1210082",
"created_at": "2022-09-04T14:43:01.456185Z",
"structure_string": "Nd12 Al10 Fe18\n1.0\n8.151695 0.000000 0.000000\n0.000000 8.151695 0.000000\n-4.075847 -4.075847 11.716437\nNd Al Fe\n12 10 18\ndirect\n0.105895 0.105895 0.211790 Nd\n0.894105 0.894105 0.788210 Nd\n0.394105 0.394105 0.788210 Nd\n0.605895 0.605895 0.211790 Nd\n0.356950 0.856950 0.380477 Nd\n0.643050 0.143050 0.619523 Nd\n0.023527 0.523527 0.380477 Nd\n0.523527 0.356950 0.380477 Nd\n0.143050 0.976473 0.619523 Nd\n0.976473 0.476473 0.619523 Nd\n0.476473 0.643050 0.619523 Nd\n0.856950 0.023527 0.380477 Nd\n0.712762 0.212761 0.187285 Al\n0.287239 0.787238 0.812715 Al\n0.474523 0.974523 0.187285 Al\n0.974523 0.712762 0.187285 Al\n0.787238 0.525477 0.812715 Al\n0.525477 0.025477 0.812715 Al\n0.025477 0.287239 0.812715 Al\n0.212761 0.474523 0.187285 Al\n0.250000 0.250000 0.500000 Al\n0.750000 0.750000 0.500000 Al\n0.232895 0.732895 0.113860 Fe\n0.767105 0.267105 0.886140 Fe\n0.880965 0.380965 0.113860 Fe\n0.380965 0.232895 0.113860 Fe\n0.267105 0.119035 0.886140 Fe\n0.119035 0.619035 0.886140 Fe\n0.619035 0.767105 0.886140 Fe\n0.732895 0.880965 0.113860 Fe\n0.000000 0.500000 0.000000 Fe\n0.500000 0.000000 0.000000 Fe\n0.068299 0.211283 0.000000 Fe\n0.931701 0.788717 0.000000 Fe\n0.788717 0.068299 0.000000 Fe\n0.431701 0.711283 0.000000 Fe\n0.211283 0.931701 0.000000 Fe\n0.568299 0.288717 0.000000 Fe\n0.711283 0.568299 0.000000 Fe\n0.288717 0.431701 0.000000 Fe\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Nd",
"Al",
"Fe"
],
"chemical_system": "Al-Fe-Nd",
"density": 6.411157794053186,
"density_atomic": 0.051376981593142176,
"volume": 778.558777873771,
"volume_molar": 11.721476375723556,
"formula_full": "Nd12 Al10 Fe18",
"formula_reduced": "Nd6Al5Fe9",
"formula_anonymous": "A5B6C9",
"energy": -255.84617302,
"energy_per_atom": -6.3961543255,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -255.84617302,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 31.8652796,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:12.063000Z",
"spacegroup": 140
},
{
"id": "mp-1252369",
"created_at": "2022-09-04T14:43:01.459000Z",
"structure_string": "Si3 Os1\n1.0\n-2.133580 2.133580 3.002915\n2.133580 -2.133580 3.002915\n2.133580 2.133580 -3.002915\nSi Os\n3 1\ndirect\n0.750000 0.249999 0.500001 Si\n0.249999 0.750000 0.500001 Si\n0.500001 0.500001 0.000000 Si\n0.000000 0.000000 0.000000 Os\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Si",
"Os"
],
"chemical_system": "Os-Si",
"density": 8.335836601413888,
"density_atomic": 0.0731541717110639,
"volume": 54.679041624567205,
"volume_molar": 8.232122132126069,
"formula_full": "Si3 Os1",
"formula_reduced": "Si3Os",
"formula_anonymous": "AB3",
"energy": -26.22831265,
"energy_per_atom": -6.5570781625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -26.44131265,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.41e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:05.962000Z",
"spacegroup": 225
},
{
"id": "mp-1080370",
"created_at": "2022-09-04T14:42:59.184389Z",
"structure_string": "Ce16 Se32\n1.0\n8.727435 0.000000 0.000000\n0.000000 19.166242 0.000000\n0.000000 0.000000 19.299617\nCe Se\n16 32\ndirect\n0.971014 0.402138 0.700787 Ce\n0.971014 0.597862 0.299213 Ce\n0.028986 0.097862 0.200787 Ce\n0.028986 0.902138 0.799213 Ce\n0.739953 0.423365 0.154774 Ce\n0.739953 0.576635 0.845226 Ce\n0.260047 0.076635 0.654774 Ce\n0.260047 0.923365 0.345226 Ce\n0.472008 0.700522 0.402701 Ce\n0.472008 0.299478 0.597299 Ce\n0.527992 0.799478 0.902701 Ce\n0.527992 0.200522 0.097299 Ce\n0.763659 0.344695 0.923656 Ce\n0.763659 0.655305 0.076344 Ce\n0.236341 0.155305 0.423656 Ce\n0.236341 0.844695 0.576344 Ce\n0.251060 0.390008 0.639017 Se\n0.251060 0.609992 0.360983 Se\n0.748940 0.109992 0.139017 Se\n0.748940 0.890008 0.860983 Se\n0.751840 0.638320 0.391054 Se\n0.751840 0.361680 0.608946 Se\n0.248160 0.861680 0.891054 Se\n0.248160 0.138320 0.108946 Se\n0.456946 0.816291 0.320821 Se\n0.456946 0.183709 0.679179 Se\n0.543054 0.683709 0.820821 Se\n0.543054 0.316291 0.179179 Se\n0.959243 0.320680 0.816220 Se\n0.959243 0.679320 0.183780 Se\n0.040757 0.179320 0.316220 Se\n0.040757 0.820680 0.683780 Se\n0.081097 0.962341 0.235956 Se\n0.081097 0.037659 0.764044 Se\n0.918903 0.537659 0.735956 Se\n0.918903 0.462341 0.264044 Se\n0.581700 0.236083 0.962899 Se\n0.581700 0.763917 0.037101 Se\n0.418300 0.263917 0.462899 Se\n0.418300 0.736083 0.537101 Se\n0.090973 0.879745 0.456029 Se\n0.090973 0.120255 0.543972 Se\n0.909027 0.620255 0.956028 Se\n0.909027 0.379745 0.043971 Se\n0.594258 0.455671 0.879933 Se\n0.594258 0.544329 0.120067 Se\n0.405742 0.044329 0.379933 Se\n0.405742 0.955671 0.620067 Se\n",
"nsites": 48,
"nelements": 2,
"elements": [
"Ce",
"Se"
],
"chemical_system": "Ce-Se",
"density": 2.4528191330954394,
"density_atomic": 0.014868561600034759,
"volume": 3228.2880678846427,
"volume_molar": 40.50251074714532,
"formula_full": "Ce16 Se32",
"formula_reduced": "CeSe2",
"formula_anonymous": "AB2",
"energy": -274.70460598,
"energy_per_atom": -5.723012624583333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -259.60060598,
"band_gap": 0.9448,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0435541,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:58.524000Z",
"spacegroup": 18
},
{
"id": "mp-1246039",
"created_at": "2022-09-04T14:42:59.191877Z",
"structure_string": "In1 B1 N2\n1.0\n3.460178 -0.000005 0.000027\n1.730083 5.044006 0.003256\n0.000006 14.536614 2.946711\nIn B N\n1 1 2\ndirect\n0.000000 0.999967 0.000003 In\n0.000000 0.999981 0.499998 B\n0.999999 0.999978 0.409549 N\n0.000002 0.999973 0.590450 N\n",
"nsites": 4,
"nelements": 3,
"elements": [
"In",
"B",
"N"
],
"chemical_system": "B-In-N",
"density": 4.976543772158388,
"density_atomic": 0.07802389732156224,
"volume": 51.26634450871736,
"volume_molar": 7.718328572053726,
"formula_full": "In1 B1 N2",
"formula_reduced": "InBN2",
"formula_anonymous": "ABC2",
"energy": -27.9253892,
"energy_per_atom": -6.9813473,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -27.2033892,
"band_gap": 1.7912,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 3.67e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:03.439000Z",
"spacegroup": 166
},
{
"id": "mp-1516465",
"created_at": "2022-09-04T14:43:03.826430Z",
"structure_string": "Ba1 Sm1 Eu1 V1 O6\n1.0\n-0.000000 -4.218627 -4.218627\n4.218627 -0.000000 -4.218627\n4.218627 -4.218627 -0.000000\nBa Sm Eu V O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ba\n0.000000 0.000000 0.000000 Sm\n0.750000 0.750000 0.750000 Eu\n0.500000 0.500000 0.500000 V\n0.728464 0.271536 0.271536 O\n0.271536 0.728464 0.728464 O\n0.728464 0.271536 0.728464 O\n0.271536 0.728464 0.271536 O\n0.728464 0.728464 0.271536 O\n0.271536 0.271536 0.728464 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Ba",
"Sm",
"Eu",
"V",
"O"
],
"chemical_system": "Ba-Eu-O-Sm-V",
"density": 6.486935185866191,
"density_atomic": 0.06659729975078471,
"volume": 150.1562381270897,
"volume_molar": 9.04262001993413,
"formula_full": "Ba1 Sm1 Eu1 V1 O6",
"formula_reduced": "BaSmEuVO6",
"formula_anonymous": "ABCDE6",
"energy": -86.4267548,
"energy_per_atom": -8.64267548,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -80.6047548,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.9449834,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:03.131000Z",
"spacegroup": 216
}
]
}