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=-band_gap&page=12180",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-band_gap&page=12178",
"results": [
{
"id": "mp-513",
"created_at": "2022-09-04T14:47:56.986692Z",
"structure_string": "Er2 Ge6\n1.0\n2.011293 -10.378694 0.000000\n2.011293 10.378694 0.000000\n0.000000 0.000000 3.934502\nEr Ge\n2 6\ndirect\n0.418212 0.581788 0.250000 Er\n0.581788 0.418212 0.750000 Er\n0.811363 0.188637 0.250000 Ge\n0.188637 0.811363 0.750000 Ge\n0.959697 0.040303 0.750000 Ge\n0.040303 0.959697 0.250000 Ge\n0.309448 0.690552 0.750000 Ge\n0.690552 0.309448 0.250000 Ge\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Er",
"Ge"
],
"chemical_system": "Er-Ge",
"density": 7.787604342820647,
"density_atomic": 0.04870260273987959,
"volume": 164.26226833764858,
"volume_molar": 12.365131268577636,
"formula_full": "Er2 Ge6",
"formula_reduced": "ErGe3",
"formula_anonymous": "AB3",
"energy": -40.39177663,
"energy_per_atom": -5.04897207875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -40.39177663,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0064176,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:20.340000Z",
"spacegroup": 63
},
{
"id": "mp-680269",
"created_at": "2022-09-04T14:47:45.013380Z",
"structure_string": "Er8 Fe12 Si20\n1.0\n10.325375 0.000000 0.000000\n0.000000 10.325375 0.000000\n0.000000 0.000000 5.442615\nEr Fe Si\n8 12 20\ndirect\n0.070258 0.764250 0.000000 Er\n0.764250 0.929742 0.000000 Er\n0.735750 0.429742 0.500000 Er\n0.235750 0.070258 0.000000 Er\n0.264250 0.570258 0.500000 Er\n0.429742 0.264250 0.500000 Er\n0.570258 0.735750 0.500000 Er\n0.929742 0.235750 0.000000 Er\n0.622753 0.355003 0.000000 Fe\n0.644997 0.622753 0.000000 Fe\n0.855003 0.122753 0.500000 Fe\n0.377247 0.644997 0.000000 Fe\n0.144997 0.877247 0.500000 Fe\n0.355003 0.377247 0.000000 Fe\n0.877247 0.855003 0.500000 Fe\n0.000000 0.500000 0.750000 Fe\n0.122753 0.144997 0.500000 Fe\n0.500000 0.000000 0.250000 Fe\n0.500000 0.000000 0.750000 Fe\n0.000000 0.500000 0.250000 Fe\n0.000000 0.000000 0.734747 Si\n0.323370 0.823370 0.750000 Si\n0.476717 0.180656 0.000000 Si\n0.176630 0.323370 0.750000 Si\n0.500000 0.500000 0.234747 Si\n0.680656 0.976717 0.500000 Si\n0.000000 0.000000 0.265253 Si\n0.180656 0.523283 0.000000 Si\n0.176630 0.323370 0.250000 Si\n0.500000 0.500000 0.765253 Si\n0.319344 0.023283 0.500000 Si\n0.323370 0.823370 0.250000 Si\n0.823370 0.676630 0.250000 Si\n0.823370 0.676630 0.750000 Si\n0.976717 0.319344 0.500000 Si\n0.819344 0.476717 0.000000 Si\n0.023283 0.680656 0.500000 Si\n0.676630 0.176630 0.250000 Si\n0.676630 0.176630 0.750000 Si\n0.523283 0.819344 0.000000 Si\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Er",
"Fe",
"Si"
],
"chemical_system": "Er-Fe-Si",
"density": 7.354442528673258,
"density_atomic": 0.06893514765709806,
"volume": 580.2555207246489,
"volume_molar": 8.735951056427332,
"formula_full": "Er8 Fe12 Si20",
"formula_reduced": "Er2Fe3Si5",
"formula_anonymous": "A2B3C5",
"energy": -273.18510125,
"energy_per_atom": -6.82962753125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -274.60510125,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0034655,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:17.611000Z",
"spacegroup": 128
},
{
"id": "mp-510696",
"created_at": "2022-09-04T14:47:45.140147Z",
"structure_string": "Cs4 Sn2 Au7\n1.0\n10.285267 -3.512463 0.000000\n10.285267 3.512463 0.000000\n9.085746 0.000000 5.964339\nCs Sn Au\n4 2 7\ndirect\n0.813181 0.813181 0.813181 Cs\n0.685018 0.685018 0.685018 Cs\n0.314982 0.314982 0.314982 Cs\n0.186819 0.186819 0.186819 Cs\n0.449497 0.449497 0.449497 Sn\n0.550503 0.550503 0.550503 Sn\n0.787910 0.787910 0.193994 Au\n0.212090 0.806006 0.212090 Au\n0.787910 0.193994 0.787910 Au\n0.806006 0.212090 0.212090 Au\n0.193994 0.787910 0.787910 Au\n0.000000 0.000000 0.000000 Au\n0.212090 0.212090 0.806006 Au\n",
"nsites": 13,
"nelements": 3,
"elements": [
"Cs",
"Sn",
"Au"
],
"chemical_system": "Au-Cs-Sn",
"density": 8.276083561163004,
"density_atomic": 0.030166415494372593,
"volume": 430.94281461531585,
"volume_molar": 19.96306376249244,
"formula_full": "Cs4 Sn2 Au7",
"formula_reduced": "Cs4Sn2Au7",
"formula_anonymous": "A2B4C7",
"energy": -39.26553508,
"energy_per_atom": -3.0204257753846155,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -39.26553508,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0009161,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:23.714000Z",
"spacegroup": 166
},
{
"id": "mp-1212101",
"created_at": "2022-09-04T14:47:45.021024Z",
"structure_string": "Ho4 Sb4 Ir4\n1.0\n4.473504 0.000000 0.000000\n0.000000 7.155663 0.000000\n0.000000 0.000000 7.983661\nHo Sb Ir\n4 4 4\ndirect\n0.250000 0.514495 0.187936 Ho\n0.750000 0.485505 0.812064 Ho\n0.750000 0.985505 0.687936 Ho\n0.250000 0.014495 0.312064 Ho\n0.250000 0.672890 0.586729 Sb\n0.750000 0.327110 0.413271 Sb\n0.750000 0.827110 0.086729 Sb\n0.250000 0.172890 0.913271 Sb\n0.250000 0.786657 0.906655 Ir\n0.750000 0.213343 0.093345 Ir\n0.750000 0.713343 0.406655 Ir\n0.250000 0.286657 0.593345 Ir\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Ho",
"Sb",
"Ir"
],
"chemical_system": "Ho-Ir-Sb",
"density": 12.446887584083777,
"density_atomic": 0.0469549572229251,
"volume": 255.5640705416545,
"volume_molar": 12.825356716670106,
"formula_full": "Ho4 Sb4 Ir4",
"formula_reduced": "HoSbIr",
"formula_anonymous": "ABC",
"energy": -80.92671169,
"energy_per_atom": -6.743892640833334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -80.92671169,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0012881,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:24.182000Z",
"spacegroup": 62
},
{
"id": "mp-1203903",
"created_at": "2022-09-04T14:47:45.014372Z",
"structure_string": "Cs8 Sr6 P24 O72\n1.0\n-7.881534 7.881534 7.881534\n7.881534 -7.881534 7.881534\n7.881534 7.881534 -7.881534\nCs Sr P O\n8 6 24 72\ndirect\n0.232349 0.500000 0.000000 Cs\n0.500000 0.000000 0.232349 Cs\n0.000000 0.232349 0.500000 Cs\n0.267651 0.267651 0.267651 Cs\n0.500000 0.000000 0.732349 Cs\n0.732349 0.500000 0.000000 Cs\n0.000000 0.732349 0.500000 Cs\n0.767651 0.767651 0.767651 Cs\n0.375000 0.250000 0.625000 Sr\n0.125000 0.750000 0.875000 Sr\n0.250000 0.625000 0.375000 Sr\n0.750000 0.875000 0.125000 Sr\n0.625000 0.375000 0.250000 Sr\n0.875000 0.125000 0.750000 Sr\n0.179910 0.760071 0.175138 P\n0.415068 0.739929 0.919839 P\n0.084932 0.004772 0.324862 P\n0.320090 0.495228 0.580161 P\n0.675138 0.260071 0.679910 P\n0.419839 0.239929 0.915068 P\n0.824862 0.504772 0.584932 P\n0.080161 0.995228 0.820090 P\n0.760071 0.175138 0.179910 P\n0.739929 0.919839 0.415068 P\n0.004772 0.324862 0.084932 P\n0.495228 0.580161 0.320090 P\n0.260071 0.679910 0.675138 P\n0.239929 0.915068 0.419839 P\n0.504772 0.584932 0.824862 P\n0.995228 0.820090 0.080161 P\n0.175138 0.179910 0.760071 P\n0.919839 0.415068 0.739929 P\n0.324862 0.084932 0.004772 P\n0.580161 0.320090 0.495228 P\n0.679910 0.675138 0.260071 P\n0.915068 0.419839 0.239929 P\n0.584932 0.824862 0.504772 P\n0.820090 0.080161 0.995228 P\n0.954488 0.196241 0.081391 O\n0.885150 0.303759 0.258248 O\n0.614850 0.873098 0.418609 O\n0.545512 0.626902 0.241752 O\n0.581391 0.696241 0.454488 O\n0.758248 0.803759 0.385150 O\n0.918609 0.373098 0.114850 O\n0.741752 0.126902 0.045512 O\n0.196241 0.081391 0.954488 O\n0.303759 0.258248 0.885150 O\n0.873098 0.418609 0.614850 O\n0.626902 0.241752 0.545512 O\n0.696241 0.454488 0.581391 O\n0.803759 0.385150 0.758248 O\n0.373098 0.114850 0.918609 O\n0.126902 0.045512 0.741752 O\n0.081391 0.954488 0.196241 O\n0.258248 0.885150 0.303759 O\n0.418609 0.614850 0.873098 O\n0.241752 0.545512 0.626902 O\n0.454488 0.581391 0.696241 O\n0.385150 0.758248 0.803759 O\n0.114850 0.918609 0.373098 O\n0.045512 0.741752 0.126902 O\n0.130644 0.401461 0.188846 O\n0.787384 0.098539 0.229182 O\n0.712616 0.941798 0.311154 O\n0.369356 0.558202 0.270818 O\n0.688846 0.901461 0.630644 O\n0.729182 0.598539 0.287384 O\n0.811154 0.441798 0.212616 O\n0.770818 0.058202 0.869356 O\n0.401461 0.188846 0.130644 O\n0.098539 0.229182 0.787384 O\n0.941798 0.311154 0.712616 O\n0.558202 0.270818 0.369356 O\n0.901461 0.630644 0.688846 O\n0.598539 0.287384 0.729182 O\n0.441798 0.212616 0.811154 O\n0.058202 0.869356 0.770818 O\n0.188846 0.130644 0.401461 O\n0.229182 0.787384 0.098539 O\n0.311154 0.712616 0.941798 O\n0.270818 0.369356 0.558202 O\n0.630644 0.688846 0.901461 O\n0.287384 0.729182 0.598539 O\n0.212616 0.811154 0.441798 O\n0.869356 0.770818 0.058202 O\n0.693779 0.156498 0.675296 O\n0.518797 0.343502 0.037281 O\n0.981203 0.018483 0.824704 O\n0.806221 0.481517 0.462719 O\n0.175296 0.656498 0.193779 O\n0.537281 0.843502 0.018797 O\n0.324704 0.518483 0.481203 O\n0.962719 0.981517 0.306221 O\n0.156498 0.675296 0.693779 O\n0.343502 0.037281 0.518797 O\n0.018483 0.824704 0.981203 O\n0.481517 0.462719 0.806221 O\n0.656498 0.193779 0.175296 O\n0.843502 0.018797 0.537281 O\n0.518483 0.481203 0.324704 O\n0.981517 0.306221 0.962719 O\n0.675296 0.693779 0.156498 O\n0.037281 0.518797 0.343502 O\n0.824704 0.981203 0.018483 O\n0.462719 0.806221 0.481517 O\n0.193779 0.175296 0.656498 O\n0.018797 0.537281 0.843502 O\n0.481203 0.324704 0.518483 O\n0.306221 0.962719 0.981517 O\n",
"nsites": 110,
"nelements": 4,
"elements": [
"Cs",
"Sr",
"P",
"O"
],
"chemical_system": "Cs-O-P-Sr",
"density": 2.9544131528812985,
"density_atomic": 0.05616948392285509,
"volume": 1958.3587442440705,
"volume_molar": 10.721374560376939,
"formula_full": "Cs8 Sr6 P24 O72",
"formula_reduced": "Cs4Sr3(PO3)12",
"formula_anonymous": "A3B4C12D36",
"energy": -807.86440916,
"energy_per_atom": -7.344221901454546,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -758.40040916,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 3.9827883,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:21.423000Z",
"spacegroup": 220
},
{
"id": "mp-1521061",
"created_at": "2022-09-04T14:47:45.272922Z",
"structure_string": "Eu2 Ti1 Nb1 O6\n1.0\n-0.000000 -4.007158 -4.007158\n4.007158 0.000000 -4.007158\n4.007158 -4.007158 -0.000000\nEu Ti Nb O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Eu\n0.750000 0.750000 0.750000 Eu\n0.500000 0.500000 0.500000 Ti\n-0.000000 0.000000 0.000000 Nb\n0.747246 0.252754 0.252754 O\n0.252754 0.747246 0.747246 O\n0.747246 0.252754 0.747246 O\n0.252754 0.747246 0.252754 O\n0.747246 0.747246 0.252754 O\n0.252754 0.252754 0.747246 O\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Eu",
"Ti",
"Nb",
"O"
],
"chemical_system": "Eu-Nb-O-Ti",
"density": 6.976928751409943,
"density_atomic": 0.07770708255543711,
"volume": 128.68839842064443,
"volume_molar": 7.749796494680825,
"formula_full": "Eu2 Ti1 Nb1 O6",
"formula_reduced": "Eu2TiNbO6",
"formula_anonymous": "ABC2D6",
"energy": -101.69371741,
"energy_per_atom": -10.169371741,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -97.57171741,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 13.5124513,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:22.562000Z",
"spacegroup": 225
},
{
"id": "mp-1027905",
"created_at": "2022-09-04T14:47:45.292316Z",
"structure_string": "Mg14 Zn1 Bi1\n1.0\n6.344687 -0.090910 0.000000\n-3.251073 5.631024 0.000000\n0.000000 0.000000 10.366019\nMg Zn Bi\n14 1 1\ndirect\n0.167938 0.333969 0.625000 Mg\n0.167950 0.833974 0.625000 Mg\n0.668433 0.333887 0.125000 Mg\n0.666547 0.333423 0.625000 Mg\n0.668433 0.834545 0.125000 Mg\n0.666547 0.833123 0.625000 Mg\n0.333137 0.171985 0.375356 Mg\n0.333137 0.171985 0.874644 Mg\n0.333137 0.661153 0.375356 Mg\n0.333137 0.661153 0.874644 Mg\n0.835782 0.167891 0.373688 Mg\n0.835782 0.167891 0.876312 Mg\n0.829602 0.664802 0.379035 Mg\n0.829602 0.664802 0.870965 Mg\n0.163577 0.331788 0.125000 Zn\n0.167258 0.833628 0.125000 Bi\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Mg",
"Zn",
"Bi"
],
"chemical_system": "Bi-Mg-Zn",
"density": 2.7789563269902247,
"density_atomic": 0.04356302999107752,
"volume": 367.28391030828396,
"volume_molar": 13.823971292248133,
"formula_full": "Mg14 Zn1 Bi1",
"formula_reduced": "Mg14ZnBi",
"formula_anonymous": "ABC14",
"energy": -27.60440117,
"energy_per_atom": -1.725275073125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -27.60440117,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.4e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:17.694000Z",
"spacegroup": 38
},
{
"id": "mp-867981",
"created_at": "2022-09-04T14:47:45.014949Z",
"structure_string": "Mg12 P8 O48\n1.0\n4.305932 -8.730235 0.000000\n4.305932 8.730235 0.000000\n0.000000 0.000000 13.254074\nMg P O\n12 8 48\ndirect\n0.691884 0.700579 0.382297 Mg\n0.299421 0.308116 0.382297 Mg\n0.308116 0.299421 0.882297 Mg\n0.700579 0.691884 0.882297 Mg\n0.789995 0.805010 0.110154 Mg\n0.194990 0.210005 0.110154 Mg\n0.210005 0.194990 0.610154 Mg\n0.805010 0.789995 0.610154 Mg\n0.751194 0.248806 0.874265 Mg\n0.248806 0.751194 0.374265 Mg\n0.748106 0.251894 0.129170 Mg\n0.251894 0.748106 0.629170 Mg\n0.900530 0.099470 0.945473 P\n0.099470 0.900530 0.445473 P\n0.598769 0.401231 0.050399 P\n0.401231 0.598769 0.550399 P\n0.102404 0.897596 0.777515 P\n0.897596 0.102404 0.277515 P\n0.606811 0.393189 0.713624 P\n0.393189 0.606811 0.213624 P\n0.870669 0.129331 0.834825 O\n0.129331 0.870669 0.334825 O\n0.825606 0.174394 0.010585 O\n0.174394 0.825606 0.510585 O\n0.906054 0.800882 0.469891 O\n0.199118 0.093946 0.469891 O\n0.093946 0.199118 0.969891 O\n0.800882 0.906054 0.969891 O\n0.624336 0.375664 0.163833 O\n0.375664 0.624336 0.663833 O\n0.677019 0.322981 0.993209 O\n0.322981 0.677019 0.493209 O\n0.593535 0.698781 0.522194 O\n0.301219 0.406465 0.522194 O\n0.406465 0.301219 0.022194 O\n0.698781 0.593535 0.022194 O\n0.187911 0.812089 0.751618 O\n0.812089 0.187911 0.251618 O\n0.059792 0.940208 0.671245 O\n0.940208 0.059792 0.171245 O\n0.773954 0.934404 0.337224 O\n0.065596 0.226046 0.337224 O\n0.226046 0.065596 0.837224 O\n0.934404 0.773954 0.837224 O\n0.691007 0.308993 0.748089 O\n0.308993 0.691007 0.248089 O\n0.560339 0.439661 0.817033 O\n0.439661 0.560339 0.317033 O\n0.557619 0.734917 0.152354 O\n0.265083 0.442381 0.152354 O\n0.442381 0.265083 0.652354 O\n0.734917 0.557619 0.652354 O\n0.781289 0.681152 0.242263 O\n0.318848 0.218711 0.242263 O\n0.218711 0.318848 0.742263 O\n0.681152 0.781289 0.742263 O\n0.436069 0.563931 0.907586 O\n0.563931 0.436069 0.407586 O\n0.938104 0.061896 0.602930 O\n0.061896 0.938104 0.102930 O\n0.465978 0.014826 0.378015 O\n0.985174 0.534022 0.378015 O\n0.534022 0.985174 0.878015 O\n0.014826 0.465978 0.878015 O\n0.485532 0.989883 0.586760 O\n0.010117 0.514468 0.586760 O\n0.514468 0.010117 0.086760 O\n0.989883 0.485532 0.086760 O\n",
"nsites": 68,
"nelements": 3,
"elements": [
"Mg",
"P",
"O"
],
"chemical_system": "Mg-O-P",
"density": 2.1786735666270935,
"density_atomic": 0.06823959250500464,
"volume": 996.4889517037038,
"volume_molar": 8.824995195506686,
"formula_full": "Mg12 P8 O48",
"formula_reduced": "Mg3(PO6)2",
"formula_anonymous": "A2B3C12",
"energy": -426.02925574,
"energy_per_atom": -6.265136113823529,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -393.05325574,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 31.997748,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:17.858000Z",
"spacegroup": 36
},
{
"id": "mp-13910",
"created_at": "2022-09-04T14:47:45.027412Z",
"structure_string": "Ba1 Ag2 Ge2\n1.0\n-2.333678 2.333678 5.452311\n2.333678 -2.333678 5.452311\n2.333678 2.333678 -5.452311\nBa Ag Ge\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Ba\n0.250000 0.750000 0.500000 Ag\n0.750000 0.250000 0.500000 Ag\n0.617251 0.617251 0.000000 Ge\n0.382749 0.382749 0.000000 Ge\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Ba",
"Ag",
"Ge"
],
"chemical_system": "Ag-Ba-Ge",
"density": 6.967152760108303,
"density_atomic": 0.04209664925059128,
"volume": 118.77429888151423,
"volume_molar": 14.305510930695785,
"formula_full": "Ba1 Ag2 Ge2",
"formula_reduced": "Ba(AgGe)2",
"formula_anonymous": "AB2C2",
"energy": -18.48992278,
"energy_per_atom": -3.697984556,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -18.48992278,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 8.85e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:20.411000Z",
"spacegroup": 139
},
{
"id": "mp-1190833",
"created_at": "2022-09-04T14:47:45.069495Z",
"structure_string": "Nd2 Si4 Ni18\n1.0\n-4.901049 4.901049 3.096510\n4.901049 -4.901049 3.096510\n4.901049 4.901049 -3.096510\nNd Si Ni\n2 4 18\ndirect\n0.500000 0.500000 0.000000 Nd\n0.750000 0.250000 0.500000 Nd\n0.625000 0.875000 0.750000 Si\n0.125000 0.375000 0.250000 Si\n0.125000 0.875000 0.750000 Si\n0.125000 0.875000 0.250000 Si\n0.250000 0.750000 0.500000 Ni\n0.000000 0.000000 0.000000 Ni\n0.688566 0.016743 0.079400 Ni\n0.688566 0.609165 0.671823 Ni\n0.266743 0.438566 0.579400 Ni\n0.266743 0.687343 0.828177 Ni\n0.937343 0.016743 0.328177 Ni\n0.937343 0.609165 0.920600 Ni\n0.859165 0.438566 0.171823 Ni\n0.859165 0.687343 0.420600 Ni\n0.561434 0.733257 0.420600 Ni\n0.561434 0.140835 0.828177 Ni\n0.983257 0.311434 0.920600 Ni\n0.983257 0.062657 0.671823 Ni\n0.312657 0.733257 0.171823 Ni\n0.312657 0.140835 0.579400 Ni\n0.390835 0.311434 0.328177 Ni\n0.390835 0.062657 0.079400 Ni\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Nd",
"Si",
"Ni"
],
"chemical_system": "Nd-Ni-Si",
"density": 8.13372791913197,
"density_atomic": 0.08066788572701526,
"volume": 297.51616499801884,
"volume_molar": 7.46535093330606,
"formula_full": "Nd2 Si4 Ni18",
"formula_reduced": "NdSi2Ni9",
"formula_anonymous": "AB2C9",
"energy": -146.45442999,
"energy_per_atom": -6.10226791625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -146.45442999,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0019354,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:22.528000Z",
"spacegroup": 141
},
{
"id": "mp-1075102",
"created_at": "2022-09-04T14:47:45.078502Z",
"structure_string": "Mg6 Si8\n1.0\n1.600821 9.857327 0.000000\n-1.600821 9.857327 0.000000\n0.000000 0.339447 8.465442\nMg Si\n6 8\ndirect\n0.671069 0.671069 0.401550 Mg\n0.644163 0.644163 0.914905 Mg\n0.054482 0.054482 0.167712 Mg\n0.798598 0.798598 0.065901 Mg\n0.054202 0.054202 0.684370 Mg\n0.407838 0.407838 0.665094 Mg\n0.522293 0.522293 0.431967 Si\n0.932275 0.932275 0.355669 Si\n0.409717 0.409717 0.131766 Si\n0.495714 0.495714 0.925382 Si\n0.195665 0.195665 0.666678 Si\n0.190569 0.190569 0.145070 Si\n0.817668 0.817668 0.459047 Si\n0.782453 0.782453 0.738169 Si\n",
"nsites": 14,
"nelements": 2,
"elements": [
"Mg",
"Si"
],
"chemical_system": "Mg-Si",
"density": 2.3028844604034315,
"density_atomic": 0.052401831323788506,
"volume": 267.16623534575814,
"volume_molar": 11.492233396938879,
"formula_full": "Mg6 Si8",
"formula_reduced": "Mg3Si4",
"formula_anonymous": "A3B4",
"energy": -50.22421208,
"energy_per_atom": -3.58744372,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -50.79221208,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004376,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:22.492000Z",
"spacegroup": 8
},
{
"id": "mp-19936",
"created_at": "2022-09-04T14:47:45.092851Z",
"structure_string": "Sc1 Mn6 Ge6\n1.0\n5.131421 0.000000 0.000000\n-2.565710 4.443941 0.000000\n0.000000 0.000000 8.094082\nSc Mn Ge\n1 6 6\ndirect\n0.000000 0.000000 0.500000 Sc\n0.500000 0.500000 0.250619 Mn\n0.000000 0.500000 0.250619 Mn\n0.500000 0.000000 0.749381 Mn\n0.500000 0.500000 0.749381 Mn\n0.000000 0.500000 0.749381 Mn\n0.500000 0.000000 0.250619 Mn\n0.000000 0.000000 0.838572 Ge\n0.333333 0.666667 0.500000 Ge\n0.666667 0.333333 0.500000 Ge\n0.333333 0.666667 0.000000 Ge\n0.666667 0.333333 0.000000 Ge\n0.000000 0.000000 0.161428 Ge\n",
"nsites": 13,
"nelements": 3,
"elements": [
"Sc",
"Mn",
"Ge"
],
"chemical_system": "Ge-Mn-Sc",
"density": 7.2910144231912,
"density_atomic": 0.07043196756592765,
"volume": 184.57527809132105,
"volume_molar": 8.550294657554458,
"formula_full": "Sc1 Mn6 Ge6",
"formula_reduced": "Sc(MnGe)6",
"formula_anonymous": "AB6C6",
"energy": -93.23391954,
"energy_per_atom": -7.171839964615385,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -93.23391954,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.5808329,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:23.233000Z",
"spacegroup": 191
}
]
}