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_stable&page=58",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_stable&page=56",
"results": [
{
"id": "mp-1192746",
"created_at": "2022-09-04T14:44:54.487087Z",
"structure_string": "Li2 As4 H6 O14\n1.0\n4.725481 5.801836 0.000000\n-4.725481 5.801836 0.000000\n0.000000 2.456077 5.141021\nLi As H O\n2 4 6 14\ndirect\n0.152071 0.847929 0.000000 Li\n0.847929 0.152071 0.000000 Li\n0.269235 0.269235 0.950570 As\n0.730765 0.730765 0.049430 As\n0.349625 0.650375 0.500000 As\n0.650375 0.349625 0.500000 As\n0.027619 0.718153 0.502754 H\n0.718153 0.027619 0.502754 H\n0.972381 0.281847 0.497246 H\n0.281847 0.972381 0.497246 H\n0.308038 0.308038 0.323077 H\n0.691962 0.691962 0.676923 H\n0.132669 0.132669 0.922318 O\n0.867331 0.867331 0.077682 O\n0.207869 0.514681 0.837320 O\n0.514681 0.207869 0.837320 O\n0.792131 0.485319 0.162680 O\n0.485319 0.792131 0.162680 O\n0.228448 0.228448 0.287922 O\n0.771552 0.771552 0.712078 O\n0.149087 0.705328 0.367390 O\n0.705328 0.149087 0.367390 O\n0.850913 0.294672 0.632610 O\n0.294672 0.850913 0.632610 O\n0.422698 0.422698 0.407701 O\n0.577302 0.577302 0.592299 O\n",
"nsites": 26,
"nelements": 4,
"elements": [
"Li",
"As",
"H",
"O"
],
"chemical_system": "As-H-Li-O",
"density": 3.2021657343625782,
"density_atomic": 0.09223218656234342,
"volume": 281.89725267356164,
"volume_molar": 6.52932667483644,
"formula_full": "Li2 As4 H6 O14",
"formula_reduced": "LiAs2H3O7",
"formula_anonymous": "AB2C3D7",
"energy": -154.82595089999998,
"energy_per_atom": -5.954844265384614,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -145.2079509,
"band_gap": 3.301,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0019583,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:43.134000Z",
"spacegroup": 12
},
{
"id": "mp-1207531",
"created_at": "2022-09-04T14:44:54.906495Z",
"structure_string": "Zn12 B28 I4 O52\n1.0\n8.694260 0.000000 0.000000\n0.000000 8.696055 0.000000\n0.000000 0.000000 12.299677\nZn B I O\n12 28 4 52\ndirect\n0.260647 0.750850 0.116764 Zn\n0.739353 0.249150 0.616764 Zn\n0.760647 0.249150 0.116764 Zn\n0.239353 0.750850 0.616764 Zn\n0.511310 0.026692 0.344303 Zn\n0.488690 0.973308 0.844303 Zn\n0.011310 0.973308 0.344303 Zn\n0.988690 0.026692 0.844303 Zn\n0.011209 0.527144 0.341338 Zn\n0.988791 0.472856 0.841338 Zn\n0.511209 0.472856 0.341338 Zn\n0.488791 0.527144 0.841338 Zn\n0.094672 0.249837 0.022624 B\n0.905328 0.750163 0.522624 B\n0.594672 0.750163 0.022624 B\n0.405328 0.249837 0.522624 B\n0.245946 0.402737 0.174659 B\n0.754054 0.597263 0.674659 B\n0.745946 0.597263 0.174659 B\n0.254054 0.402737 0.674659 B\n0.045474 0.250649 0.494772 B\n0.954526 0.749351 0.994772 B\n0.545474 0.749351 0.494772 B\n0.454526 0.250649 0.994772 B\n0.243621 0.252917 0.347749 B\n0.756379 0.747083 0.847749 B\n0.743621 0.747083 0.347749 B\n0.256379 0.252917 0.847749 B\n0.501999 0.003222 0.095407 B\n0.498001 0.996778 0.595407 B\n0.001999 0.996778 0.095407 B\n0.998001 0.003222 0.595407 B\n0.246606 0.097520 0.175303 B\n0.753394 0.902480 0.675303 B\n0.746606 0.902480 0.175303 B\n0.253394 0.097520 0.675303 B\n0.001185 0.502162 0.094802 B\n0.998815 0.497838 0.594802 B\n0.501185 0.497838 0.094802 B\n0.498815 0.502162 0.594802 B\n0.738043 0.250053 0.339807 I\n0.261957 0.749947 0.839807 I\n0.238043 0.749947 0.339807 I\n0.761957 0.250053 0.839807 I\n0.165490 0.523867 0.116738 O\n0.834510 0.476133 0.616738 O\n0.665490 0.476133 0.116738 O\n0.334510 0.523867 0.616738 O\n0.049629 0.091349 0.002127 O\n0.950371 0.908651 0.502127 O\n0.549629 0.908651 0.002127 O\n0.450371 0.091349 0.502127 O\n0.357304 0.323558 0.421232 O\n0.642696 0.676442 0.921232 O\n0.857304 0.676442 0.421232 O\n0.142696 0.323558 0.921232 O\n0.231012 0.249594 0.106671 O\n0.768988 0.750406 0.606671 O\n0.731012 0.750406 0.106671 O\n0.268988 0.249594 0.606671 O\n0.173760 0.372861 0.280005 O\n0.826240 0.627139 0.780005 O\n0.673760 0.627139 0.280005 O\n0.326240 0.372861 0.780005 O\n0.836530 0.016034 0.115265 O\n0.163470 0.983966 0.615265 O\n0.336530 0.983966 0.115265 O\n0.663470 0.016034 0.615265 O\n0.117807 0.173442 0.410857 O\n0.882193 0.826558 0.910857 O\n0.617807 0.826558 0.410857 O\n0.382193 0.173442 0.910857 O\n0.319811 0.136246 0.278864 O\n0.680189 0.863754 0.778864 O\n0.819811 0.863754 0.278864 O\n0.180189 0.136246 0.778864 O\n0.037222 0.409398 0.492964 O\n0.962778 0.590602 0.992964 O\n0.537222 0.590602 0.492964 O\n0.462778 0.409398 0.992964 O\n0.468198 0.661769 0.072515 O\n0.531802 0.338231 0.572515 O\n0.968198 0.338231 0.072515 O\n0.031802 0.661769 0.572515 O\n0.408929 0.443297 0.188211 O\n0.591071 0.556703 0.688211 O\n0.908929 0.556703 0.188211 O\n0.091071 0.443297 0.688211 O\n0.089345 0.040823 0.192737 O\n0.910655 0.959177 0.692737 O\n0.589345 0.959177 0.192737 O\n0.410655 0.040823 0.692737 O\n0.541046 0.168765 0.069486 O\n0.458954 0.831235 0.569486 O\n0.041046 0.831235 0.069486 O\n0.958954 0.168765 0.569486 O\n",
"nsites": 96,
"nelements": 4,
"elements": [
"Zn",
"B",
"I",
"O"
],
"chemical_system": "B-I-O-Zn",
"density": 4.334175894546659,
"density_atomic": 0.10323396903795319,
"volume": 929.9264660133945,
"volume_molar": 5.833487577897935,
"formula_full": "Zn12 B28 I4 O52",
"formula_reduced": "Zn3B7IO13",
"formula_anonymous": "AB3C7D13",
"energy": -705.8466948500001,
"energy_per_atom": -7.352569738020834,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -668.60669485,
"band_gap": 4.292999999999999,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0022535,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:47.646000Z",
"spacegroup": 29
},
{
"id": "mp-1278",
"created_at": "2022-09-04T14:44:54.936350Z",
"structure_string": "Zr4 Si2\n1.0\n-3.313602 3.313602 2.665712\n3.313602 -3.313602 2.665712\n3.313602 3.313602 -2.665712\nZr Si\n4 2\ndirect\n0.158126 0.658126 0.816252 Zr\n0.341874 0.158126 0.500000 Zr\n0.658126 0.841874 0.500000 Zr\n0.841874 0.341874 0.183748 Zr\n0.250000 0.250000 0.000000 Si\n0.750000 0.750000 0.000000 Si\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Zr",
"Si"
],
"chemical_system": "Si-Zr",
"density": 5.972090741082197,
"density_atomic": 0.05124804995886882,
"volume": 117.07762548654127,
"volume_molar": 11.750965675441917,
"formula_full": "Zr4 Si2",
"formula_reduced": "Zr2Si",
"formula_anonymous": "AB2",
"energy": -49.55900783,
"energy_per_atom": -8.259834638333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -49.70100783,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0024078,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:47.616000Z",
"spacegroup": 140
},
{
"id": "mp-555078",
"created_at": "2022-09-04T14:44:55.017450Z",
"structure_string": "Ba6 Sr2 Sb4 O18\n1.0\n6.172911 0.000000 0.000000\n-3.035738 5.383340 0.000000\n-0.506795 -0.637048 15.353123\nBa Sr Sb O\n6 2 4 18\ndirect\n0.319002 0.647405 0.406792 Ba\n0.680998 0.352595 0.593208 Ba\n0.655962 0.330841 0.902794 Ba\n0.979582 0.002027 0.250447 Ba\n0.020418 0.997973 0.749553 Ba\n0.344038 0.669159 0.097206 Ba\n0.000000 0.000000 0.000000 Sr\n0.000000 0.000000 0.500000 Sr\n0.300865 0.639579 0.843928 Sb\n0.636788 0.305158 0.343246 Sb\n0.363212 0.694842 0.656754 Sb\n0.699135 0.360421 0.156072 Sb\n0.223922 0.419719 0.568682 O\n0.894054 0.226288 0.102403 O\n0.259506 0.907186 0.595801 O\n0.776078 0.580281 0.431318 O\n0.569410 0.755242 0.934476 O\n0.464175 0.508194 0.752977 O\n0.901147 0.693387 0.111327 O\n0.430590 0.244758 0.065524 O\n0.098853 0.306613 0.888673 O\n0.699137 0.853059 0.612947 O\n0.105946 0.773712 0.897597 O\n0.050923 0.536064 0.729184 O\n0.535825 0.491806 0.247023 O\n0.949077 0.463936 0.270816 O\n0.740494 0.092814 0.404199 O\n0.300863 0.146941 0.387053 O\n0.516487 0.053231 0.231724 O\n0.483513 0.946769 0.768276 O\n",
"nsites": 30,
"nelements": 4,
"elements": [
"Ba",
"Sr",
"Sb",
"O"
],
"chemical_system": "Ba-O-Sb-Sr",
"density": 5.774584690226326,
"density_atomic": 0.05880072762856648,
"volume": 510.19776812124763,
"volume_molar": 10.241609250213312,
"formula_full": "Ba6 Sr2 Sb4 O18",
"formula_reduced": "Ba3SrSb2O9",
"formula_anonymous": "AB2C3D9",
"energy": -202.19858168,
"energy_per_atom": -6.739952722666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -189.83258168,
"band_gap": 3.1456,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0008476,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:43.627000Z",
"spacegroup": 2
},
{
"id": "mp-570953",
"created_at": "2022-09-04T14:44:55.019906Z",
"structure_string": "Ho6 Ga18\n1.0\n3.079146 -5.333238 0.000000\n3.079146 5.333238 0.000000\n0.000000 0.000000 14.220173\nHo Ga\n6 18\ndirect\n0.000000 0.000000 0.250000 Ho\n0.000000 0.000000 0.750000 Ho\n0.333333 0.666667 0.408434 Ho\n0.666667 0.333333 0.591566 Ho\n0.666667 0.333333 0.908434 Ho\n0.333333 0.666667 0.091566 Ho\n0.519902 0.480098 0.250000 Ga\n0.519902 0.039803 0.250000 Ga\n0.960197 0.480098 0.250000 Ga\n0.480098 0.519902 0.750000 Ga\n0.480098 0.960197 0.750000 Ga\n0.039803 0.519902 0.750000 Ga\n0.833487 0.166513 0.418424 Ga\n0.833487 0.666975 0.418424 Ga\n0.333025 0.166513 0.418424 Ga\n0.166513 0.833487 0.581576 Ga\n0.166513 0.333025 0.581576 Ga\n0.666975 0.833487 0.581576 Ga\n0.166513 0.833487 0.918424 Ga\n0.166513 0.333025 0.918424 Ga\n0.666975 0.833487 0.918424 Ga\n0.833487 0.166513 0.081576 Ga\n0.833487 0.666975 0.081576 Ga\n0.333025 0.166513 0.081576 Ga\n",
"nsites": 24,
"nelements": 2,
"elements": [
"Ho",
"Ga"
],
"chemical_system": "Ga-Ho",
"density": 7.980519155335185,
"density_atomic": 0.051387219530806126,
"volume": 467.0421988022185,
"volume_molar": 11.71914109186193,
"formula_full": "Ho6 Ga18",
"formula_reduced": "HoGa3",
"formula_anonymous": "AB3",
"energy": -94.4673466,
"energy_per_atom": -3.9361394416666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -94.4673466,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0051426,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:44.337000Z",
"spacegroup": 194
},
{
"id": "mp-1225419",
"created_at": "2022-09-04T14:44:55.067384Z",
"structure_string": "Fe16 Ni20 P12\n1.0\n4.405960 0.000000 0.000000\n-2.180414 -6.322827 0.000000\n-2.182097 0.011895 -19.009696\nFe Ni P\n16 20 12\ndirect\n0.143597 0.815700 0.009057 Fe\n0.812542 0.816248 0.342510 Fe\n0.479091 0.816465 0.675518 Fe\n0.983709 0.184562 0.323302 Fe\n0.651920 0.184388 0.656706 Fe\n0.320469 0.184763 0.990690 Fe\n0.816996 0.032449 0.061259 Fe\n0.479569 0.028281 0.394125 Fe\n0.145775 0.028737 0.727385 Fe\n0.390030 0.967892 0.271891 Fe\n0.057680 0.968141 0.605171 Fe\n0.723847 0.967939 0.938628 Fe\n0.389794 0.603871 0.223648 Fe\n0.061103 0.606373 0.557528 Fe\n0.727877 0.606366 0.890757 Fe\n0.229957 0.396102 0.109795 Fe\n0.561110 0.610772 0.017282 Ni\n0.230823 0.611064 0.350932 Ni\n0.896805 0.611118 0.684293 Ni\n0.599169 0.387966 0.316290 Ni\n0.266183 0.387726 0.649966 Ni\n0.933647 0.388913 0.983244 Ni\n0.341907 0.050618 0.129577 Ni\n0.008099 0.052119 0.462848 Ni\n0.674561 0.051896 0.796254 Ni\n0.829218 0.949394 0.203723 Ni\n0.497386 0.950563 0.537072 Ni\n0.163884 0.950392 0.870386 Ni\n0.894222 0.395381 0.443083 Ni\n0.561377 0.395387 0.776374 Ni\n0.922713 0.668886 0.131493 Ni\n0.589600 0.668932 0.464925 Ni\n0.255968 0.668914 0.798179 Ni\n0.787844 0.331537 0.201727 Ni\n0.454445 0.332348 0.534865 Ni\n0.121739 0.331925 0.868106 Ni\n0.940506 0.661456 0.253242 P\n0.607155 0.660412 0.586450 P\n0.272893 0.660669 0.919460 P\n0.691578 0.338030 0.080628 P\n0.355175 0.336105 0.413249 P\n0.021769 0.336034 0.746718 P\n0.453999 0.758685 0.113650 P\n0.119769 0.758245 0.447259 P\n0.786267 0.758335 0.780424 P\n0.248124 0.241735 0.219838 P\n0.915572 0.243201 0.553643 P\n0.582539 0.242963 0.886853 P\n",
"nsites": 48,
"nelements": 3,
"elements": [
"Fe",
"Ni",
"P"
],
"chemical_system": "Fe-Ni-P",
"density": 7.647982769489418,
"density_atomic": 0.09063881446370199,
"volume": 529.5744464886233,
"volume_molar": 6.644108040944952,
"formula_full": "Fe16 Ni20 P12",
"formula_reduced": "Fe4Ni5P3",
"formula_anonymous": "A3B4C5",
"energy": -334.98814743,
"energy_per_atom": -6.9789197381250005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -334.98814743,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 35.3939034,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:40.603000Z",
"spacegroup": 1
},
{
"id": "mp-774295",
"created_at": "2022-09-04T14:44:54.545514Z",
"structure_string": "Fe23 O32\n1.0\n5.902488 -5.868470 0.000000\n5.902488 5.868470 0.000000\n0.067839 0.000000 8.323082\nFe O\n23 32\ndirect\n0.624243 0.119780 0.119780 Fe\n0.753136 0.997733 0.753136 Fe\n0.500000 0.000000 0.500000 Fe\n0.246864 0.002267 0.246864 Fe\n0.880220 0.880220 0.375757 Fe\n0.375757 0.880220 0.880220 Fe\n0.997733 0.753136 0.753136 Fe\n0.246645 0.753355 0.500000 Fe\n0.753136 0.753136 0.997733 Fe\n0.500000 0.753355 0.246645 Fe\n0.629306 0.629306 0.629306 Fe\n0.119780 0.624243 0.119780 Fe\n0.000000 0.500000 0.500000 Fe\n0.246645 0.500000 0.753355 Fe\n0.753355 0.500000 0.246645 Fe\n0.500000 0.500000 0.000000 Fe\n0.880220 0.375757 0.880220 Fe\n0.370694 0.370694 0.370694 Fe\n0.753355 0.246645 0.500000 Fe\n0.500000 0.246645 0.753355 Fe\n0.002267 0.246864 0.246864 Fe\n0.246864 0.246864 0.002267 Fe\n0.119780 0.119780 0.624243 Fe\n0.733224 0.999341 0.515463 O\n0.020379 0.020379 0.262777 O\n0.262777 0.020379 0.020379 O\n0.266776 0.000659 0.484537 O\n0.515463 0.999341 0.733224 O\n0.979621 0.979621 0.737223 O\n0.737223 0.979621 0.979621 O\n0.484537 0.000659 0.266776 O\n0.762860 0.762860 0.762860 O\n0.496635 0.767403 0.496635 O\n0.248791 0.770992 0.248791 O\n0.751209 0.751209 0.229008 O\n0.979621 0.737223 0.979621 O\n0.999341 0.733224 0.515463 O\n0.229008 0.751209 0.751209 O\n0.515463 0.733224 0.999341 O\n0.999341 0.515463 0.733224 O\n0.733224 0.515463 0.999341 O\n0.503365 0.503365 0.232597 O\n0.496635 0.496635 0.767403 O\n0.232597 0.503365 0.503365 O\n0.767403 0.496635 0.496635 O\n0.000659 0.484537 0.266776 O\n0.266776 0.484537 0.000659 O\n0.000659 0.266776 0.484537 O\n0.248791 0.248791 0.770992 O\n0.484537 0.266776 0.000659 O\n0.020379 0.262777 0.020379 O\n0.770992 0.248791 0.248791 O\n0.751209 0.229008 0.751209 O\n0.503365 0.232597 0.503365 O\n0.237140 0.237140 0.237140 O\n",
"nsites": 55,
"nelements": 2,
"elements": [
"Fe",
"O"
],
"chemical_system": "Fe-O",
"density": 5.17346830781311,
"density_atomic": 0.09538685257499348,
"volume": 576.5993794245261,
"volume_molar": 6.313386590951171,
"formula_full": "Fe23 O32",
"formula_reduced": "Fe23O32",
"formula_anonymous": "A23B32",
"energy": -434.51631443,
"energy_per_atom": -7.900296626,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -360.64431443,
"band_gap": 0.0095999999999998,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 109.9999628,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:39.793000Z",
"spacegroup": 166
},
{
"id": "mp-23304",
"created_at": "2022-09-04T14:44:54.602222Z",
"structure_string": "Rb3 Bi1\n1.0\n0.000000 4.573358 4.573358\n4.573358 0.000000 4.573358\n4.573358 4.573358 0.000000\nRb Bi\n3 1\ndirect\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Rb\n0.750000 0.750000 0.750000 Rb\n0.000000 0.000000 0.000000 Bi\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Rb",
"Bi"
],
"chemical_system": "Bi-Rb",
"density": 4.039473525053101,
"density_atomic": 0.02090857324433708,
"volume": 191.30908423334756,
"volume_molar": 28.80225584799789,
"formula_full": "Rb3 Bi1",
"formula_reduced": "Rb3Bi",
"formula_anonymous": "AB3",
"energy": -7.99707278,
"energy_per_atom": -1.999268195,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -7.99707278,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0011921,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:46.924000Z",
"spacegroup": 225
},
{
"id": "mp-1106117",
"created_at": "2022-09-04T14:44:54.697894Z",
"structure_string": "La10 Ag2 Pb6\n1.0\n4.943133 -8.561757 0.000000\n4.943133 8.561757 0.000000\n0.000000 0.000000 6.970759\nLa Ag Pb\n10 2 6\ndirect\n0.727442 0.727442 0.750000 La\n0.272558 0.000000 0.750000 La\n0.000000 0.272558 0.750000 La\n0.272558 0.272558 0.250000 La\n0.727442 0.000000 0.250000 La\n0.000000 0.727442 0.250000 La\n0.666667 0.333333 0.000000 La\n0.333333 0.666667 0.000000 La\n0.333333 0.666667 0.500000 La\n0.666667 0.333333 0.500000 La\n0.000000 0.000000 0.000000 Ag\n0.000000 0.000000 0.500000 Ag\n0.377832 0.377832 0.750000 Pb\n0.622168 0.000000 0.750000 Pb\n0.000000 0.622168 0.750000 Pb\n0.622168 0.622168 0.250000 Pb\n0.377832 0.000000 0.250000 Pb\n0.000000 0.377832 0.250000 Pb\n",
"nsites": 18,
"nelements": 3,
"elements": [
"La",
"Ag",
"Pb"
],
"chemical_system": "Ag-La-Pb",
"density": 8.015165019038164,
"density_atomic": 0.030506841666998744,
"volume": 590.0315803412643,
"volume_molar": 19.740295720335236,
"formula_full": "La10 Ag2 Pb6",
"formula_reduced": "La5AgPb3",
"formula_anonymous": "AB3C5",
"energy": -87.0734173,
"energy_per_atom": -4.8374120722222225,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -87.0734173,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.306595,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:48.164000Z",
"spacegroup": 193
},
{
"id": "mp-562302",
"created_at": "2022-09-04T14:44:54.877700Z",
"structure_string": "K2 Eu2 Si2 S8\n1.0\n6.736079 0.000000 0.000000\n0.000000 6.575669 0.000000\n0.000000 2.620487 8.301460\nK Eu Si S\n2 2 2 8\ndirect\n0.308316 0.228310 0.066696 K\n0.808316 0.771690 0.933304 K\n0.774113 0.735204 0.445440 Eu\n0.274113 0.264796 0.554560 Eu\n0.324712 0.717352 0.677456 Si\n0.824712 0.282648 0.322544 Si\n0.879078 0.080885 0.561875 S\n0.326327 0.910741 0.832441 S\n0.052625 0.519327 0.275792 S\n0.559259 0.467552 0.298557 S\n0.379078 0.919115 0.438125 S\n0.059259 0.532448 0.701443 S\n0.826327 0.089259 0.167559 S\n0.552625 0.480673 0.724208 S\n",
"nsites": 14,
"nelements": 4,
"elements": [
"K",
"Eu",
"Si",
"S"
],
"chemical_system": "Eu-K-S-Si",
"density": 3.137740783952064,
"density_atomic": 0.03807381893301611,
"volume": 367.70674422312163,
"volume_molar": 15.817012657949682,
"formula_full": "K2 Eu2 Si2 S8",
"formula_reduced": "KEuSiS4",
"formula_anonymous": "ABCD4",
"energy": -88.20634205,
"energy_per_atom": -6.300453003571429,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -84.18234205,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.0007312,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:46.371000Z",
"spacegroup": 4
},
{
"id": "mp-1246815",
"created_at": "2022-09-04T14:44:54.889482Z",
"structure_string": "Zr2 Cr2 Ag2 S8\n1.0\n-3.617088 -6.265124 -0.000049\n-5.325740 3.074880 0.097731\n0.076729 -0.044378 -6.576227\nZr Cr Ag S\n2 2 2 8\ndirect\n0.250018 0.500050 0.499965 Zr\n0.749969 0.500049 0.499977 Zr\n0.999992 0.000030 0.499925 Cr\n0.500012 0.999981 0.500033 Cr\n0.000001 0.000020 0.999977 Ag\n0.500012 0.000022 0.999986 Ag\n0.000022 0.316465 0.279415 S\n0.499995 0.316474 0.279430 S\n0.249998 0.843885 0.288727 S\n0.749999 0.843886 0.288737 S\n0.249986 0.156122 0.711301 S\n0.749998 0.156111 0.711286 S\n0.499997 0.683439 0.720601 S\n0.000000 0.683467 0.720639 S\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Zr",
"Cr",
"Ag",
"S"
],
"chemical_system": "Ag-Cr-S-Zr",
"density": 4.307104322065667,
"density_atomic": 0.04786258948073105,
"volume": 292.50402353671745,
"volume_molar": 12.58214573288904,
"formula_full": "Zr2 Cr2 Ag2 S8",
"formula_reduced": "ZrCrAgS4",
"formula_anonymous": "ABCD4",
"energy": -91.75240963,
"energy_per_atom": -6.553743545000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -87.72840963,
"band_gap": 0.5245999999999995,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.9999543,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:43.565000Z",
"spacegroup": 10
},
{
"id": "mp-1196132",
"created_at": "2022-09-04T14:44:50.008244Z",
"structure_string": "Mn6 P8 H4 Pb4 O32\n1.0\n7.931579 0.000000 -1.533779\n0.000000 9.002885 0.000000\n-0.007366 0.000000 9.718741\nMn P H Pb O\n6 8 4 4 32\ndirect\n0.000000 0.000000 0.000000 Mn\n0.000000 0.500000 0.500000 Mn\n0.107539 0.362017 0.091769 Mn\n0.892461 0.862017 0.408231 Mn\n0.892461 0.637983 0.908231 Mn\n0.107539 0.137983 0.591769 Mn\n0.140944 0.795474 0.732212 P\n0.859056 0.295474 0.767788 P\n0.859056 0.204526 0.267788 P\n0.140944 0.704526 0.232212 P\n0.659793 0.793771 0.067531 P\n0.340207 0.293771 0.432469 P\n0.340207 0.206229 0.932469 P\n0.659793 0.706229 0.567531 P\n0.397676 0.829686 0.931526 H\n0.602324 0.329686 0.568474 H\n0.602324 0.170314 0.068474 H\n0.397676 0.670314 0.431526 H\n0.406856 0.972157 0.252767 Pb\n0.593144 0.472157 0.247233 Pb\n0.593144 0.027843 0.747233 Pb\n0.406856 0.527843 0.752767 Pb\n0.047026 0.817814 0.855791 O\n0.952974 0.317814 0.644209 O\n0.952974 0.182186 0.144209 O\n0.047026 0.682186 0.355791 O\n0.074735 0.903127 0.609424 O\n0.925265 0.403127 0.890576 O\n0.925265 0.096873 0.390576 O\n0.074735 0.596873 0.109424 O\n0.117054 0.631143 0.680834 O\n0.882946 0.131143 0.819166 O\n0.882946 0.368857 0.319166 O\n0.117054 0.868857 0.180834 O\n0.335805 0.815272 0.786476 O\n0.664195 0.315272 0.713524 O\n0.664195 0.184728 0.213524 O\n0.335805 0.684728 0.286476 O\n0.708941 0.825689 0.224425 O\n0.291059 0.325689 0.275575 O\n0.291059 0.174311 0.775575 O\n0.708941 0.674311 0.724425 O\n0.753286 0.890874 0.974772 O\n0.246714 0.390874 0.525228 O\n0.246714 0.109126 0.025228 O\n0.753286 0.609126 0.474772 O\n0.679686 0.629074 0.028265 O\n0.320314 0.129074 0.471735 O\n0.320314 0.370926 0.971735 O\n0.679686 0.870926 0.528265 O\n0.463941 0.836775 0.036940 O\n0.536059 0.336775 0.463060 O\n0.536059 0.163225 0.963060 O\n0.463941 0.663225 0.536940 O\n",
"nsites": 54,
"nelements": 5,
"elements": [
"Mn",
"P",
"H",
"Pb",
"O"
],
"chemical_system": "H-Mn-O-P-Pb",
"density": 4.60009656484048,
"density_atomic": 0.07782265634832998,
"volume": 693.885335374559,
"volume_molar": 7.7382873350470405,
"formula_full": "Mn6 P8 H4 Pb4 O32",
"formula_reduced": "Mn3P4H2(PbO8)2",
"formula_anonymous": "A2B2C3D4E16",
"energy": -412.55724975,
"energy_per_atom": -7.6399490694444445,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -380.56524975,
"band_gap": 3.4619,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 30.0056346,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:39.790000Z",
"spacegroup": 14
}
]
}