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=density&page=10383",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=density&page=10381",
"results": [
{
"id": "mp-1219690",
"created_at": "2022-09-04T14:41:04.358580Z",
"structure_string": "Pr1 Co4 Si1\n1.0\n2.573963 -4.177864 0.000000\n2.573963 4.177864 0.000000\n0.000000 0.000000 3.923580\nPr Co Si\n1 4 1\ndirect\n0.500000 0.500000 0.000000 Pr\n0.158473 0.841527 0.000000 Co\n0.841527 0.158473 0.000000 Co\n0.000000 0.500000 0.500000 Co\n0.500000 0.000000 0.500000 Co\n0.000000 0.000000 0.500000 Si\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Pr",
"Co",
"Si"
],
"chemical_system": "Co-Pr-Si",
"density": 7.964179158177727,
"density_atomic": 0.07110205359707841,
"volume": 84.3857483217129,
"volume_molar": 8.469714242188147,
"formula_full": "Pr1 Co4 Si1",
"formula_reduced": "PrCo4Si",
"formula_anonymous": "ABC4",
"energy": -40.07832411,
"energy_per_atom": -6.6797206849999995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -40.14932411,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.152679,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:09.838000Z",
"spacegroup": 65
},
{
"id": "mp-1220643",
"created_at": "2022-09-04T14:40:06.396065Z",
"structure_string": "Nd4 Er4 Fe56 B4\n1.0\n8.759202 0.000000 0.000000\n0.000000 8.759202 0.000000\n0.000000 0.000000 12.001845\nNd Er Fe B\n4 4 56 4\ndirect\n0.233630 0.766370 0.500000 Nd\n0.766370 0.233630 0.500000 Nd\n0.266370 0.266370 0.000000 Nd\n0.733630 0.733630 0.000000 Nd\n0.644930 0.644930 0.500000 Er\n0.355070 0.355070 0.500000 Er\n0.855070 0.144930 0.000000 Er\n0.144930 0.855070 0.000000 Er\n0.932012 0.724993 0.372319 Fe\n0.067988 0.275007 0.372319 Fe\n0.567988 0.224993 0.872319 Fe\n0.432012 0.775007 0.872319 Fe\n0.067988 0.275007 0.627681 Fe\n0.932012 0.724993 0.627681 Fe\n0.432012 0.775007 0.127681 Fe\n0.567988 0.224993 0.127681 Fe\n0.724993 0.932012 0.372319 Fe\n0.275007 0.067988 0.372319 Fe\n0.224993 0.567988 0.872319 Fe\n0.775007 0.432012 0.872319 Fe\n0.275007 0.067988 0.627681 Fe\n0.724993 0.932012 0.627681 Fe\n0.775007 0.432012 0.127681 Fe\n0.224993 0.567988 0.127681 Fe\n0.140742 0.535543 0.324788 Fe\n0.859258 0.464457 0.324788 Fe\n0.359258 0.035543 0.824788 Fe\n0.640742 0.964457 0.824788 Fe\n0.859258 0.464457 0.675212 Fe\n0.140742 0.535543 0.675212 Fe\n0.640742 0.964457 0.175212 Fe\n0.359258 0.035543 0.175212 Fe\n0.535543 0.140742 0.324788 Fe\n0.464457 0.859258 0.324788 Fe\n0.035543 0.359258 0.824788 Fe\n0.964457 0.640742 0.824788 Fe\n0.464457 0.859258 0.675212 Fe\n0.535543 0.140742 0.675212 Fe\n0.964457 0.640742 0.175212 Fe\n0.035543 0.359258 0.175212 Fe\n0.182302 0.817698 0.252835 Fe\n0.817698 0.182302 0.252835 Fe\n0.317698 0.317698 0.752835 Fe\n0.682302 0.682302 0.752835 Fe\n0.817698 0.182302 0.747165 Fe\n0.182302 0.817698 0.747165 Fe\n0.682302 0.682302 0.247165 Fe\n0.317698 0.317698 0.247165 Fe\n0.403193 0.596807 0.300703 Fe\n0.596807 0.403193 0.300703 Fe\n0.096807 0.096807 0.800703 Fe\n0.903193 0.903193 0.800703 Fe\n0.596807 0.403193 0.699297 Fe\n0.403193 0.596807 0.699297 Fe\n0.903193 0.903193 0.199297 Fe\n0.096807 0.096807 0.199297 Fe\n0.000000 0.500000 0.500000 Fe\n0.500000 0.000000 0.000000 Fe\n0.500000 0.000000 0.500000 Fe\n0.000000 0.500000 0.000000 Fe\n0.500000 0.500000 0.117286 Fe\n0.000000 0.000000 0.617286 Fe\n0.500000 0.500000 0.882714 Fe\n0.000000 0.000000 0.382714 Fe\n0.876239 0.876239 0.500000 B\n0.123761 0.123761 0.500000 B\n0.623761 0.376239 0.000000 B\n0.376239 0.623761 0.000000 B\n",
"nsites": 68,
"nelements": 4,
"elements": [
"Nd",
"Er",
"Fe",
"B"
],
"chemical_system": "B-Er-Fe-Nd",
"density": 7.964470745671711,
"density_atomic": 0.07384682284891875,
"volume": 920.8249911999517,
"volume_molar": 8.154908400488045,
"formula_full": "Nd4 Er4 Fe56 B4",
"formula_reduced": "NdErFe14B",
"formula_anonymous": "ABCD14",
"energy": -543.82547349,
"energy_per_atom": -7.997433433676471,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -543.82547349,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 124.8891658,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:46.110000Z",
"spacegroup": 136
},
{
"id": "mp-1220060",
"created_at": "2022-09-04T14:39:08.676448Z",
"structure_string": "Pr3 Tm3 Mn23\n1.0\n-6.112481 0.000000 -6.112481\n6.112481 -6.112481 0.000000\n-6.116862 -6.116862 0.004380\nPr Tm Mn\n3 3 23\ndirect\n0.587022 0.293511 0.704925 Pr\n0.001564 0.708053 0.704925 Pr\n0.001564 0.293511 0.704925 Pr\n0.427015 0.713508 0.283340 Tm\n0.003153 0.289645 0.283340 Tm\n0.003153 0.713508 0.283340 Tm\n0.637540 0.318770 0.043689 Mn\n0.358161 0.321826 0.320013 Mn\n0.358161 0.036335 0.320013 Mn\n0.643652 0.321826 0.320013 Mn\n0.357318 0.678659 0.964023 Mn\n0.641635 0.680443 0.677923 Mn\n0.641635 0.961192 0.677923 Mn\n0.360885 0.680443 0.677923 Mn\n0.994774 0.997387 0.007840 Mn\n0.236561 0.118281 0.645158 Mn\n0.764193 0.117027 0.118780 Mn\n0.764193 0.647167 0.118780 Mn\n0.234053 0.117027 0.118780 Mn\n0.765196 0.882598 0.352205 Mn\n0.236540 0.880001 0.883459 Mn\n0.236540 0.356539 0.883459 Mn\n0.760002 0.880001 0.883459 Mn\n0.999896 0.999948 0.496293 Mn\n0.503759 0.503811 0.496293 Mn\n0.503759 0.999948 0.496293 Mn\n0.997832 0.498916 0.010962 Mn\n0.490122 0.991206 0.010962 Mn\n0.490122 0.498916 0.010962 Mn\n",
"nsites": 29,
"nelements": 3,
"elements": [
"Pr",
"Tm",
"Mn"
],
"chemical_system": "Mn-Pr-Tm",
"density": 7.964499150231128,
"density_atomic": 0.06342329690527457,
"volume": 457.24523030256137,
"volume_molar": 9.495155650760834,
"formula_full": "Pr3 Tm3 Mn23",
"formula_reduced": "Pr3Tm3Mn23",
"formula_anonymous": "A3B3C23",
"energy": -233.89386603,
"energy_per_atom": -8.065305725172413,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -233.89386603,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 34.7912051,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:45.159000Z",
"spacegroup": 160
},
{
"id": "mp-640597",
"created_at": "2022-09-04T14:45:28.729951Z",
"structure_string": "Ce3 Ag4 Ge4\n1.0\n-2.229875 3.621540 7.373320\n2.229875 -3.621540 7.373320\n2.229875 3.621540 -7.373320\nCe Ag Ge\n3 4 4\ndirect\n0.127342 0.127342 0.000000 Ce\n0.872658 0.872658 0.000000 Ce\n0.500000 0.000000 0.500000 Ce\n0.140232 0.333069 0.807163 Ag\n0.859768 0.666931 0.192837 Ag\n0.474094 0.666931 0.807163 Ag\n0.525906 0.333069 0.192837 Ag\n0.180613 0.500000 0.680613 Ge\n0.281860 0.781860 0.500000 Ge\n0.819387 0.500000 0.319387 Ge\n0.718140 0.218140 0.500000 Ge\n",
"nsites": 11,
"nelements": 3,
"elements": [
"Ce",
"Ag",
"Ge"
],
"chemical_system": "Ag-Ce-Ge",
"density": 7.964584312022746,
"density_atomic": 0.046184453224625645,
"volume": 238.17538656351957,
"volume_molar": 13.039324576844795,
"formula_full": "Ce3 Ag4 Ge4",
"formula_reduced": "Ce3(AgGe)4",
"formula_anonymous": "A3B4C4",
"energy": -55.71935648,
"energy_per_atom": -5.065396043636364,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -55.71935648,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0825862,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:04.446000Z",
"spacegroup": 71
},
{
"id": "mp-864836",
"created_at": "2022-09-04T14:41:46.659465Z",
"structure_string": "Dy2 Ni12 P7\n1.0\n4.514242 -7.818897 0.000000\n4.514242 7.818897 0.000000\n0.000000 0.000000 3.680337\nDy Ni P\n2 12 7\ndirect\n0.666667 0.333333 0.000000 Dy\n0.000000 0.000000 0.500000 Dy\n0.714440 0.097052 0.500000 Ni\n0.902948 0.617388 0.500000 Ni\n0.382612 0.285560 0.500000 Ni\n0.768535 0.726529 0.000000 Ni\n0.273471 0.042006 0.000000 Ni\n0.957994 0.231465 0.000000 Ni\n0.549672 0.761311 0.500000 Ni\n0.238689 0.788361 0.500000 Ni\n0.211639 0.450328 0.500000 Ni\n0.484990 0.941364 0.000000 Ni\n0.058636 0.543626 0.000000 Ni\n0.456374 0.515010 0.000000 Ni\n0.443778 0.072118 0.500000 P\n0.927882 0.371660 0.500000 P\n0.628340 0.556222 0.500000 P\n0.333333 0.666667 0.000000 P\n0.739531 0.958927 0.000000 P\n0.041073 0.780604 0.000000 P\n0.219396 0.260469 0.000000 P\n",
"nsites": 21,
"nelements": 3,
"elements": [
"Dy",
"Ni",
"P"
],
"chemical_system": "Dy-Ni-P",
"density": 7.964655993426534,
"density_atomic": 0.08082977726216453,
"volume": 259.8052439497424,
"volume_molar": 7.4503988059594635,
"formula_full": "Dy2 Ni12 P7",
"formula_reduced": "Dy2Ni12P7",
"formula_anonymous": "A2B7C12",
"energy": -132.6888067,
"energy_per_atom": -6.318514604761904,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -132.6888067,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 7.48e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:24.677000Z",
"spacegroup": 174
},
{
"id": "mp-30351",
"created_at": "2022-09-04T14:42:23.644126Z",
"structure_string": "Mg1 Ag3\n1.0\n4.170433 0.000000 0.000000\n0.000000 4.170433 0.000000\n0.000000 0.000000 4.170433\nMg Ag\n1 3\ndirect\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.000000 Ag\n0.500000 0.000000 0.500000 Ag\n0.000000 0.500000 0.500000 Ag\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Mg",
"Ag"
],
"chemical_system": "Ag-Mg",
"density": 7.964748461847034,
"density_atomic": 0.055146321195864614,
"volume": 72.53430352666857,
"volume_molar": 10.920294644154062,
"formula_full": "Mg1 Ag3",
"formula_reduced": "MgAg3",
"formula_anonymous": "AB3",
"energy": -10.74440146,
"energy_per_atom": -2.686100365,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -10.74440146,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.38e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:47.114000Z",
"spacegroup": 221
},
{
"id": "mp-505206",
"created_at": "2022-09-04T14:42:06.980016Z",
"structure_string": "Ta12 Si4 Te24\n1.0\n6.409516 0.000000 0.000000\n0.000000 11.573441 0.000000\n0.000000 0.000000 15.025444\nTa Si Te\n12 4 24\ndirect\n0.666202 0.335511 0.250000 Ta\n0.166202 0.164489 0.250000 Ta\n0.833798 0.835511 0.750000 Ta\n0.333798 0.664489 0.750000 Ta\n0.968342 0.687801 0.250000 Ta\n0.468342 0.812199 0.250000 Ta\n0.531658 0.187801 0.750000 Ta\n0.031658 0.312199 0.750000 Ta\n0.697648 0.032784 0.250000 Ta\n0.197648 0.467216 0.250000 Ta\n0.802352 0.532784 0.750000 Ta\n0.302352 0.967216 0.750000 Ta\n0.575369 0.575297 0.250000 Si\n0.075369 0.924703 0.250000 Si\n0.924631 0.075297 0.750000 Si\n0.424631 0.424703 0.750000 Si\n0.796140 0.843538 0.124678 Te\n0.296140 0.656462 0.375322 Te\n0.703860 0.343538 0.875322 Te\n0.203860 0.156462 0.624678 Te\n0.203860 0.156462 0.875322 Te\n0.703860 0.343538 0.624678 Te\n0.296140 0.656462 0.124678 Te\n0.796140 0.843538 0.375322 Te\n0.855123 0.497214 0.128465 Te\n0.355123 0.002786 0.371535 Te\n0.644877 0.997214 0.871535 Te\n0.144877 0.502786 0.628465 Te\n0.144877 0.502786 0.871535 Te\n0.644877 0.997214 0.628465 Te\n0.355123 0.002786 0.128465 Te\n0.855123 0.497214 0.371535 Te\n0.848610 0.182102 0.122474 Te\n0.348610 0.317898 0.377526 Te\n0.651390 0.682102 0.877526 Te\n0.151390 0.817898 0.622474 Te\n0.151390 0.817898 0.877526 Te\n0.651390 0.682102 0.622474 Te\n0.348610 0.317898 0.122474 Te\n0.848610 0.182102 0.377526 Te\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Ta",
"Si",
"Te"
],
"chemical_system": "Si-Ta-Te",
"density": 7.96475586863241,
"density_atomic": 0.035887643255212584,
"volume": 1114.5897688388916,
"volume_molar": 16.78054119400917,
"formula_full": "Ta12 Si4 Te24",
"formula_reduced": "Ta3SiTe6",
"formula_anonymous": "AB3C6",
"energy": -264.75106993,
"energy_per_atom": -6.618776748250001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -254.90706993,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004718,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:38.642000Z",
"spacegroup": 62
},
{
"id": "mp-1220571",
"created_at": "2022-09-04T14:42:57.221229Z",
"structure_string": "Nb4 Bi8 O20 F4\n1.0\n5.459370 0.000000 0.000000\n0.000000 5.470740 0.000000\n0.000000 0.000000 17.028510\nNb Bi O F\n4 8 20 4\ndirect\n0.249309 0.246868 0.736494 Nb\n0.750691 0.746868 0.763506 Nb\n0.749309 0.253132 0.263506 Nb\n0.250691 0.753132 0.236494 Nb\n0.760945 0.261606 0.574156 Bi\n0.239055 0.761606 0.925844 Bi\n0.260945 0.238394 0.425844 Bi\n0.739055 0.738394 0.074156 Bi\n0.744791 0.228457 0.923201 Bi\n0.255209 0.728457 0.576799 Bi\n0.244791 0.271543 0.076799 Bi\n0.755209 0.771543 0.423201 Bi\n0.002050 0.503589 0.497388 O\n0.997950 0.003589 0.002612 O\n0.502050 0.996411 0.502612 O\n0.497950 0.496411 0.997388 O\n0.497739 0.000887 0.002380 O\n0.502261 0.500887 0.497620 O\n0.997739 0.499113 0.997620 O\n0.002261 0.999113 0.502380 O\n0.049656 0.450197 0.261637 O\n0.950344 0.950197 0.238363 O\n0.549656 0.049803 0.738363 O\n0.450344 0.549803 0.761637 O\n0.451090 0.051339 0.235546 O\n0.548910 0.551339 0.264454 O\n0.951090 0.448661 0.764454 O\n0.048910 0.948661 0.735546 O\n0.232143 0.304767 0.627098 O\n0.767857 0.804767 0.872902 O\n0.732143 0.195233 0.372902 O\n0.267857 0.695233 0.127098 O\n0.263872 0.204201 0.870230 F\n0.736128 0.704201 0.629770 F\n0.763872 0.295799 0.129770 F\n0.236128 0.795799 0.370230 F\n",
"nsites": 36,
"nelements": 4,
"elements": [
"Nb",
"Bi",
"O",
"F"
],
"chemical_system": "Bi-F-Nb-O",
"density": 7.964817423216154,
"density_atomic": 0.07078434993287441,
"volume": 508.5869974668016,
"volume_molar": 8.507729131807897,
"formula_full": "Nb4 Bi8 O20 F4",
"formula_reduced": "NbBi2O5F",
"formula_anonymous": "ABC2D5",
"energy": -264.41025255,
"energy_per_atom": -7.3447292375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -248.82225255,
"band_gap": 2.1849,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0007938,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:59.740000Z",
"spacegroup": 19
},
{
"id": "mp-1188373",
"created_at": "2022-09-04T14:47:38.135869Z",
"structure_string": "Si6 Mo10\n1.0\n0.000000 0.000000 -5.067710\n-3.659827 -6.339006 0.000000\n-3.660146 6.339191 0.000000\nSi Mo\n6 10\ndirect\n0.749980 0.607221 0.000000 Si\n0.750010 0.392794 0.392871 Si\n0.750010 0.999923 0.607129 Si\n0.249980 0.392779 0.000000 Si\n0.250010 0.607206 0.607129 Si\n0.250010 0.000077 0.392871 Si\n0.500000 0.333334 0.666688 Mo\n0.500000 0.666647 0.333312 Mo\n0.000000 0.666666 0.333312 Mo\n0.000000 0.333353 0.666688 Mo\n0.750004 0.239889 0.000000 Mo\n0.749998 0.760144 0.760098 Mo\n0.749998 0.000046 0.239902 Mo\n0.250004 0.760111 0.000000 Mo\n0.249998 0.239856 0.239902 Mo\n0.249998 0.999954 0.760098 Mo\n",
"nsites": 16,
"nelements": 2,
"elements": [
"Si",
"Mo"
],
"chemical_system": "Mo-Si",
"density": 7.964820015941872,
"density_atomic": 0.06804108796425706,
"volume": 235.15203061428156,
"volume_molar": 8.850741427243957,
"formula_full": "Si6 Mo10",
"formula_reduced": "Si3Mo5",
"formula_anonymous": "A3B5",
"energy": -145.47966257000002,
"energy_per_atom": -9.092478910625001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -145.90566257,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0257001,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:12.767000Z",
"spacegroup": 193
},
{
"id": "mp-651836",
"created_at": "2022-09-04T14:42:13.344677Z",
"structure_string": "Bi48 Cl24 O60\n1.0\n3.860799 0.000000 0.000000\n0.000000 15.480873 0.000000\n0.000000 0.000000 41.306777\nBi Cl O\n48 24 60\ndirect\n0.750000 0.886077 0.841678 Bi\n0.250000 0.516231 0.268336 Bi\n0.750000 0.257687 0.596955 Bi\n0.750000 0.238303 0.407989 Bi\n0.250000 0.634483 0.175504 Bi\n0.750000 0.787544 0.746934 Bi\n0.250000 0.466506 0.911295 Bi\n0.250000 0.212456 0.253066 Bi\n0.250000 0.386077 0.658322 Bi\n0.250000 0.109792 0.649692 Bi\n0.750000 0.609792 0.850308 Bi\n0.250000 0.341853 0.338212 Bi\n0.250000 0.033494 0.411295 Bi\n0.750000 0.100997 0.992534 Bi\n0.750000 0.365517 0.824496 Bi\n0.750000 0.261697 0.907989 Bi\n0.750000 0.483769 0.731664 Bi\n0.750000 0.134483 0.324496 Bi\n0.750000 0.712456 0.246934 Bi\n0.750000 0.096222 0.490868 Bi\n0.750000 0.966506 0.588705 Bi\n0.750000 0.526375 0.578069 Bi\n0.250000 0.757687 0.903045 Bi\n0.250000 0.903778 0.509132 Bi\n0.750000 0.890208 0.350308 Bi\n0.750000 0.841853 0.161788 Bi\n0.250000 0.899003 0.007466 Bi\n0.250000 0.761697 0.592011 Bi\n0.750000 0.403778 0.990868 Bi\n0.250000 0.158147 0.838212 Bi\n0.250000 0.742313 0.403045 Bi\n0.250000 0.113923 0.158322 Bi\n0.250000 0.473625 0.421931 Bi\n0.750000 0.973625 0.078069 Bi\n0.250000 0.287544 0.753066 Bi\n0.750000 0.016231 0.231664 Bi\n0.250000 0.983769 0.768336 Bi\n0.250000 0.390208 0.149692 Bi\n0.750000 0.399003 0.492534 Bi\n0.250000 0.738303 0.092011 Bi\n0.250000 0.600997 0.507466 Bi\n0.250000 0.596222 0.009132 Bi\n0.750000 0.613923 0.341678 Bi\n0.750000 0.658147 0.661788 Bi\n0.750000 0.533494 0.088705 Bi\n0.750000 0.242313 0.096955 Bi\n0.250000 0.026375 0.921931 Bi\n0.250000 0.865517 0.675504 Bi\n0.250000 0.636356 0.724085 Cl\n0.750000 0.491022 0.197775 Cl\n0.750000 0.008978 0.697775 Cl\n0.750000 0.625366 0.446419 Cl\n0.250000 0.991022 0.302225 Cl\n0.250000 0.361671 0.054906 Cl\n0.250000 0.138329 0.554906 Cl\n0.750000 0.242449 0.194417 Cl\n0.250000 0.255428 0.470183 Cl\n0.750000 0.136356 0.775915 Cl\n0.250000 0.757551 0.805583 Cl\n0.750000 0.874634 0.946419 Cl\n0.750000 0.861671 0.445094 Cl\n0.250000 0.508978 0.802225 Cl\n0.250000 0.742449 0.305583 Cl\n0.250000 0.125366 0.053581 Cl\n0.250000 0.244572 0.970183 Cl\n0.750000 0.755428 0.029817 Cl\n0.750000 0.363644 0.275915 Cl\n0.750000 0.257551 0.694417 Cl\n0.750000 0.744572 0.529817 Cl\n0.250000 0.374634 0.553581 Cl\n0.750000 0.638329 0.945094 Cl\n0.250000 0.863644 0.224085 Cl\n0.250000 0.255970 0.626933 O\n0.750000 0.389960 0.624537 O\n0.250000 0.982770 0.626300 O\n0.250000 0.030266 0.979957 O\n0.250000 0.090751 0.223931 O\n0.250000 0.511919 0.320657 O\n0.250000 0.731168 0.648676 O\n0.750000 0.795258 0.690544 O\n0.750000 0.268832 0.351324 O\n0.250000 0.295258 0.809456 O\n0.750000 0.704742 0.190544 O\n0.250000 0.469734 0.479957 O\n0.250000 0.896291 0.564562 O\n0.250000 0.139741 0.889971 O\n0.750000 0.667312 0.109994 O\n0.750000 0.372860 0.122498 O\n0.750000 0.590751 0.276069 O\n0.750000 0.755970 0.873067 O\n0.250000 0.988081 0.820657 O\n0.750000 0.972055 0.521105 O\n0.250000 0.204742 0.309456 O\n0.750000 0.110040 0.124537 O\n0.250000 0.889960 0.875463 O\n0.250000 0.360259 0.389971 O\n0.250000 0.603709 0.064562 O\n0.750000 0.231168 0.851324 O\n0.250000 0.627140 0.877502 O\n0.750000 0.832688 0.609994 O\n0.250000 0.910020 0.061545 O\n0.250000 0.854611 0.732326 O\n0.750000 0.103709 0.435438 O\n0.750000 0.089980 0.938455 O\n0.750000 0.639741 0.610029 O\n0.250000 0.409249 0.723931 O\n0.750000 0.354611 0.767674 O\n0.250000 0.244030 0.126933 O\n0.750000 0.860259 0.110029 O\n0.750000 0.396291 0.935438 O\n0.250000 0.167312 0.390006 O\n0.250000 0.332688 0.890006 O\n0.750000 0.482770 0.873700 O\n0.250000 0.589980 0.561545 O\n0.750000 0.127140 0.622498 O\n0.750000 0.969734 0.020043 O\n0.750000 0.744030 0.373067 O\n0.750000 0.530266 0.520043 O\n0.250000 0.027945 0.478895 O\n0.750000 0.488081 0.679343 O\n0.250000 0.768832 0.148676 O\n0.250000 0.645389 0.232326 O\n0.750000 0.527945 0.021105 O\n0.250000 0.610040 0.375463 O\n0.750000 0.909249 0.776069 O\n0.750000 0.017230 0.373700 O\n0.250000 0.472055 0.978895 O\n0.750000 0.145389 0.267674 O\n0.750000 0.410020 0.438455 O\n0.250000 0.517230 0.126300 O\n0.250000 0.872860 0.377502 O\n0.750000 0.011919 0.179343 O\n",
"nsites": 132,
"nelements": 3,
"elements": [
"Bi",
"Cl",
"O"
],
"chemical_system": "Bi-Cl-O",
"density": 7.964827249718931,
"density_atomic": 0.05346628157406448,
"volume": 2468.845711986651,
"volume_molar": 11.263436660837904,
"formula_full": "Bi48 Cl24 O60",
"formula_reduced": "Bi4Cl2O5",
"formula_anonymous": "A2B4C5",
"energy": -747.4403737700001,
"energy_per_atom": -5.662427074015152,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -691.48437377,
"band_gap": 2.2542000000000004,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0052633,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:46.369000Z",
"spacegroup": 62
},
{
"id": "mp-568501",
"created_at": "2022-09-04T14:41:00.494309Z",
"structure_string": "Sr2 Cd2 Bi4\n1.0\n-2.348880 2.348880 11.675968\n2.348880 -2.348880 11.675968\n2.348880 2.348880 -11.675968\nSr Cd Bi\n2 2 4\ndirect\n0.114765 0.114765 0.000000 Sr\n0.885235 0.885235 0.000000 Sr\n0.750000 0.250000 0.500000 Cd\n0.250000 0.750000 0.500000 Cd\n0.663155 0.663155 0.000000 Bi\n0.000000 0.500000 0.500000 Bi\n0.336845 0.336845 0.000000 Bi\n0.500000 0.000000 0.500000 Bi\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Sr",
"Cd",
"Bi"
],
"chemical_system": "Bi-Cd-Sr",
"density": 7.9650271087369395,
"density_atomic": 0.03104669959867162,
"volume": 257.676342523129,
"volume_molar": 19.397040064953206,
"formula_full": "Sr2 Cd2 Bi4",
"formula_reduced": "SrCdBi2",
"formula_anonymous": "ABC2",
"energy": -24.43075135,
"energy_per_atom": -3.05384391875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -24.43075135,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0022792,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:09.869000Z",
"spacegroup": 139
},
{
"id": "mp-978518",
"created_at": "2022-09-04T14:42:20.144602Z",
"structure_string": "Sm2 Ag2 O5\n1.0\n4.152503 0.000000 0.000000\n0.000000 4.152503 0.000000\n0.000000 0.000000 7.211380\nSm Ag O\n2 2 5\ndirect\n0.000000 0.000000 0.000000 Sm\n0.000000 0.000000 0.500000 Sm\n0.500000 0.500000 0.195557 Ag\n0.500000 0.500000 0.804443 Ag\n0.500000 0.000000 0.215333 O\n0.500000 0.000000 0.784667 O\n0.500000 0.500000 0.500000 O\n0.000000 0.500000 0.215333 O\n0.000000 0.500000 0.784667 O\n",
"nsites": 9,
"nelements": 3,
"elements": [
"Sm",
"Ag",
"O"
],
"chemical_system": "Ag-O-Sm",
"density": 7.965028336131287,
"density_atomic": 0.07237760675474843,
"volume": 124.34785292772261,
"volume_molar": 8.320447483716931,
"formula_full": "Sm2 Ag2 O5",
"formula_reduced": "Sm2Ag2O5",
"formula_anonymous": "A2B2C5",
"energy": -56.71436478,
"energy_per_atom": -6.301596086666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -53.27936478,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001141,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:44.048000Z",
"spacegroup": 123
}
]
}