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=-energy_above_hull&page=93",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-energy_above_hull&page=91",
"results": [
{
"id": "mp-865032",
"created_at": "2022-09-04T14:40:37.745297Z",
"structure_string": "Mn2 Pt1 Rh1\n1.0\n0.000000 3.087901 3.087901\n3.087901 0.000000 3.087901\n3.087901 3.087901 0.000000\nMn Pt Rh\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Mn\n0.750000 0.750000 0.750000 Mn\n0.500000 0.500000 0.500000 Pt\n0.000000 0.000000 0.000000 Rh\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Mn",
"Pt",
"Rh"
],
"chemical_system": "Mn-Pt-Rh",
"density": 11.50127703438368,
"density_atomic": 0.06792660223653527,
"volume": 58.887090893654985,
"volume_molar": 8.865658757712612,
"formula_full": "Mn2 Pt1 Rh1",
"formula_reduced": "Mn2PtRh",
"formula_anonymous": "ABC2",
"energy": -32.88578407,
"energy_per_atom": -8.2214460175,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -32.88578407,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.015366,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:04.371000Z",
"spacegroup": 225
},
{
"id": "mp-1179195",
"created_at": "2022-09-04T14:40:37.787061Z",
"structure_string": "Si20 O30\n1.0\n4.534758 10.037550 0.000000\n-4.534758 10.037550 0.000000\n0.000000 9.358833 10.924539\nSi O\n20 30\ndirect\n0.280001 0.731550 0.633949 Si\n0.268450 0.719999 0.866051 Si\n0.719999 0.268450 0.366051 Si\n0.731550 0.280001 0.133949 Si\n0.902064 0.766340 0.781136 Si\n0.233660 0.097936 0.718864 Si\n0.097936 0.233660 0.218864 Si\n0.766340 0.902064 0.281136 Si\n0.630529 0.165361 0.728257 Si\n0.834639 0.369471 0.771743 Si\n0.369471 0.834639 0.271743 Si\n0.165361 0.630529 0.228257 Si\n0.626254 0.153669 0.956087 Si\n0.846331 0.373746 0.543913 Si\n0.373746 0.846331 0.043913 Si\n0.153669 0.626254 0.456087 Si\n0.893972 0.750066 0.013399 Si\n0.249934 0.106028 0.486601 Si\n0.106028 0.249934 0.986601 Si\n0.750066 0.893972 0.513399 Si\n0.088380 0.758290 0.680896 O\n0.241710 0.911620 0.819104 O\n0.911620 0.241710 0.319104 O\n0.758290 0.088380 0.180896 O\n0.750299 0.961490 0.737158 O\n0.038510 0.249701 0.762842 O\n0.249701 0.038510 0.262842 O\n0.961490 0.750299 0.237158 O\n0.745666 0.263339 0.615193 O\n0.736661 0.254334 0.884807 O\n0.254334 0.736661 0.384807 O\n0.263339 0.745666 0.115193 O\n0.752384 0.947776 0.015007 O\n0.052224 0.247616 0.484993 O\n0.247616 0.052224 0.984993 O\n0.947776 0.752384 0.515007 O\n0.280058 0.914673 0.530123 O\n0.085327 0.719942 0.969877 O\n0.719942 0.085327 0.469877 O\n0.914673 0.280058 0.030123 O\n0.318370 0.681630 0.750000 O\n0.681630 0.318370 0.250000 O\n0.887305 0.717010 0.919006 O\n0.282990 0.112695 0.580994 O\n0.112695 0.282990 0.080994 O\n0.717010 0.887305 0.419006 O\n0.572352 0.179439 0.858011 O\n0.820561 0.427648 0.641989 O\n0.427648 0.820561 0.141989 O\n0.179439 0.572352 0.358011 O\n",
"nsites": 50,
"nelements": 2,
"elements": [
"Si",
"O"
],
"chemical_system": "O-Si",
"density": 1.7392959030803654,
"density_atomic": 0.050275344128883424,
"volume": 994.5232770922947,
"volume_molar": 11.978318327492566,
"formula_full": "Si20 O30",
"formula_reduced": "Si2O3",
"formula_anonymous": "A2B3",
"energy": -365.21271745,
"energy_per_atom": -7.304254349000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -344.60271745,
"band_gap": 0.9889,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0322568,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:06.034000Z",
"spacegroup": 15
},
{
"id": "mp-1100381",
"created_at": "2022-09-04T14:40:37.812502Z",
"structure_string": "Ca16 Sn16 S48\n1.0\n-8.023430 8.023430 7.932780\n8.023430 -8.023430 7.932780\n8.023430 8.023430 -7.932780\nCa Sn S\n16 16 48\ndirect\n0.874905 0.993878 0.632303 Ca\n0.361575 0.242602 0.367697 Ca\n0.243878 0.111575 0.618973 Ca\n0.492602 0.624905 0.381027 Ca\n0.375095 0.756122 0.867697 Ca\n0.888425 0.507398 0.132303 Ca\n0.006122 0.638425 0.881027 Ca\n0.757398 0.125095 0.118973 Ca\n0.755688 0.755688 0.000000 Ca\n0.005688 0.505688 0.500000 Ca\n0.494312 0.994312 0.500000 Ca\n0.244312 0.244312 0.000000 Ca\n0.625000 0.875000 0.750000 Ca\n0.125000 0.875000 0.250000 Ca\n0.125000 0.875000 0.750000 Ca\n0.125000 0.375000 0.250000 Ca\n0.125000 0.375000 0.750000 Sn\n0.625000 0.375000 0.250000 Sn\n0.625000 0.375000 0.750000 Sn\n0.625000 0.875000 0.250000 Sn\n0.000000 0.000000 0.000000 Sn\n0.250000 0.750000 0.500000 Sn\n0.500000 0.500000 0.000000 Sn\n0.750000 0.250000 0.500000 Sn\n0.383687 0.497014 0.632631 Sn\n0.864384 0.751056 0.367369 Sn\n0.747014 0.614384 0.613327 Sn\n0.001056 0.133687 0.386673 Sn\n0.866313 0.252986 0.867369 Sn\n0.385616 0.998944 0.132631 Sn\n0.502986 0.135616 0.886673 Sn\n0.248944 0.616313 0.113327 Sn\n0.531099 0.691336 0.795206 S\n0.896130 0.735893 0.204794 S\n0.941336 0.646130 0.660237 S\n0.985893 0.281099 0.339763 S\n0.718901 0.058664 0.704794 S\n0.353870 0.014107 0.295206 S\n0.308664 0.103870 0.839763 S\n0.264107 0.468901 0.160237 S\n0.212223 0.488126 0.656332 S\n0.831794 0.555891 0.343668 S\n0.738126 0.581794 0.775903 S\n0.805891 0.962223 0.224097 S\n0.037777 0.261874 0.843668 S\n0.418206 0.194109 0.156332 S\n0.511874 0.168206 0.724097 S\n0.444109 0.787777 0.275903 S\n0.413817 0.330180 0.626178 S\n0.704002 0.787639 0.373822 S\n0.580180 0.454002 0.416363 S\n0.037639 0.163817 0.583637 S\n0.836183 0.419820 0.873822 S\n0.545998 0.962361 0.126178 S\n0.669820 0.295998 0.083637 S\n0.212361 0.586183 0.916363 S\n0.347801 0.461366 0.440215 S\n0.021151 0.907586 0.559785 S\n0.711366 0.771151 0.613565 S\n0.157586 0.097801 0.386435 S\n0.902199 0.288634 0.059785 S\n0.228849 0.842414 0.940215 S\n0.538634 0.978849 0.886435 S\n0.092414 0.652199 0.113565 S\n0.809106 0.967232 0.976178 S\n0.991054 0.832928 0.023822 S\n0.217232 0.741054 0.658126 S\n0.082928 0.559106 0.341874 S\n0.440894 0.782768 0.523822 S\n0.258946 0.917072 0.476178 S\n0.032768 0.008946 0.841874 S\n0.167072 0.190894 0.158126 S\n0.543123 0.700613 0.042866 S\n0.657747 0.500256 0.957134 S\n0.950613 0.407747 0.657490 S\n0.750256 0.293123 0.342510 S\n0.706877 0.049387 0.457134 S\n0.592253 0.249744 0.542866 S\n0.299387 0.342253 0.842510 S\n0.499744 0.456877 0.157490 S\n",
"nsites": 80,
"nelements": 3,
"elements": [
"Ca",
"Sn",
"S"
],
"chemical_system": "Ca-S-Sn",
"density": 3.316460042391753,
"density_atomic": 0.039163766225788904,
"volume": 2042.7044615367174,
"volume_molar": 15.376817248067647,
"formula_full": "Ca16 Sn16 S48",
"formula_reduced": "CaSnS3",
"formula_anonymous": "ABC3",
"energy": -400.4923742,
"energy_per_atom": -5.0061546775,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -376.3483742,
"band_gap": 0.8106999999999998,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.001802,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:03.614000Z",
"spacegroup": 88
},
{
"id": "mp-1224846",
"created_at": "2022-09-04T14:40:37.895391Z",
"structure_string": "Fe1 Ni1 Sn1\n1.0\n0.000000 0.000000 2.916425\n4.214136 0.000000 0.000000\n2.107068 3.648701 0.000000\nFe Ni Sn\n1 1 1\ndirect\n0.500000 0.666616 0.666768 Fe\n0.500000 0.333368 0.333264 Ni\n0.000000 0.000016 0.999968 Sn\n",
"nsites": 3,
"nelements": 3,
"elements": [
"Fe",
"Ni",
"Sn"
],
"chemical_system": "Fe-Ni-Sn",
"density": 8.637143506502618,
"density_atomic": 0.06689961514649664,
"volume": 44.843307296022644,
"volume_molar": 9.001756956019445,
"formula_full": "Fe1 Ni1 Sn1",
"formula_reduced": "FeNiSn",
"formula_anonymous": "ABC",
"energy": -17.60157051,
"energy_per_atom": -5.86719017,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -17.60157051,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.9012943,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:03.121000Z",
"spacegroup": 187
},
{
"id": "mp-581324",
"created_at": "2022-09-04T14:40:37.724729Z",
"structure_string": "Ba8 V4 I20 O68\n1.0\n33.697745 0.000000 0.000000\n0.000000 7.261602 0.000000\n0.000000 3.392862 6.896467\nBa V I O\n8 4 20 68\ndirect\n0.997845 0.828058 0.815295 Ba\n0.813029 0.519099 0.377959 Ba\n0.186971 0.480901 0.622041 Ba\n0.002155 0.171942 0.184705 Ba\n0.313029 0.980901 0.622041 Ba\n0.686971 0.019099 0.377959 Ba\n0.502155 0.328058 0.815295 Ba\n0.497845 0.671942 0.184705 Ba\n0.903528 0.979739 0.027345 V\n0.596472 0.479739 0.027345 V\n0.403528 0.520261 0.972655 V\n0.096472 0.020261 0.972655 V\n0.047853 0.443526 0.601876 I\n0.114111 0.507902 0.125436 I\n0.784870 0.866069 0.723286 I\n0.385889 0.007902 0.125436 I\n0.800735 0.101410 0.098687 I\n0.199265 0.898590 0.901313 I\n0.300735 0.398590 0.901313 I\n0.715130 0.366069 0.723286 I\n0.952147 0.556474 0.398124 I\n0.396182 0.418282 0.560807 I\n0.885889 0.492098 0.874564 I\n0.103818 0.918282 0.560807 I\n0.699265 0.601410 0.098687 I\n0.215130 0.133931 0.276714 I\n0.452147 0.943526 0.601876 I\n0.603818 0.581718 0.439193 I\n0.896182 0.081718 0.439193 I\n0.547853 0.056474 0.398124 I\n0.284870 0.633931 0.276714 I\n0.614111 0.992098 0.874564 I\n0.531938 0.036224 0.179650 O\n0.386190 0.161632 0.585292 O\n0.053637 0.951227 0.466295 O\n0.613810 0.838368 0.414708 O\n0.388616 0.657383 0.088622 O\n0.911681 0.754338 0.293565 O\n0.913102 0.165963 0.185951 O\n0.413102 0.334037 0.814049 O\n0.064857 0.443487 0.233994 O\n0.451988 0.473516 0.029658 O\n0.730054 0.455678 0.311472 O\n0.435143 0.943487 0.233994 O\n0.564857 0.056513 0.766006 O\n0.844696 0.931861 0.192744 O\n0.769946 0.955678 0.311472 O\n0.234649 0.526213 0.321909 O\n0.155304 0.068139 0.807256 O\n0.734649 0.973787 0.678091 O\n0.446363 0.451227 0.466295 O\n0.646215 0.137452 0.668859 O\n0.508595 0.225607 0.410737 O\n0.548012 0.526484 0.970342 O\n0.621726 0.740988 0.854962 O\n0.935143 0.556513 0.766006 O\n0.946363 0.048773 0.533705 O\n0.968062 0.536224 0.179650 O\n0.121726 0.759012 0.145038 O\n0.086898 0.834037 0.814049 O\n0.185039 0.902156 0.369835 O\n0.344696 0.568139 0.807256 O\n0.284873 0.710850 0.013082 O\n0.113810 0.661632 0.585292 O\n0.269946 0.544322 0.688528 O\n0.818490 0.317350 0.139374 O\n0.588319 0.254338 0.293565 O\n0.088319 0.245662 0.706435 O\n0.181510 0.682650 0.860626 O\n0.031938 0.463776 0.820350 O\n0.655304 0.431861 0.192744 O\n0.008595 0.274393 0.589263 O\n0.111384 0.157383 0.088622 O\n0.230054 0.044322 0.688528 O\n0.048012 0.973516 0.029658 O\n0.715127 0.289150 0.986918 O\n0.991405 0.725607 0.410737 O\n0.491405 0.774393 0.589263 O\n0.215127 0.210850 0.013082 O\n0.553637 0.548773 0.533705 O\n0.878274 0.240988 0.854962 O\n0.681510 0.817350 0.139374 O\n0.951988 0.026484 0.970342 O\n0.853785 0.637452 0.668859 O\n0.378274 0.259012 0.145038 O\n0.784873 0.789150 0.986918 O\n0.814961 0.097844 0.630165 O\n0.265351 0.026213 0.321909 O\n0.411681 0.745662 0.706435 O\n0.468062 0.963776 0.820350 O\n0.318490 0.182650 0.860626 O\n0.685039 0.597844 0.630165 O\n0.586898 0.665963 0.185951 O\n0.886190 0.338368 0.414708 O\n0.765351 0.473787 0.678091 O\n0.314961 0.402156 0.369835 O\n0.888616 0.842617 0.911378 O\n0.353785 0.862548 0.331141 O\n0.146215 0.362548 0.331141 O\n0.611384 0.342617 0.911378 O\n",
"nsites": 100,
"nelements": 4,
"elements": [
"Ba",
"V",
"I",
"O"
],
"chemical_system": "Ba-I-O-V",
"density": 4.84950932583319,
"density_atomic": 0.059257053933543476,
"volume": 1687.5628024327627,
"volume_molar": 10.162740737590168,
"formula_full": "Ba8 V4 I20 O68",
"formula_reduced": "Ba2VI5O17",
"formula_anonymous": "AB2C5D17",
"energy": -572.09812659,
"energy_per_atom": -5.7209812659,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -518.58212659,
"band_gap": 2.6429,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0199918,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:58.692000Z",
"spacegroup": 14
},
{
"id": "mp-11034",
"created_at": "2022-09-04T14:40:37.768730Z",
"structure_string": "Pr2 Al14 Au6\n1.0\n7.482139 -4.087136 0.000000\n7.482139 4.087136 0.000000\n5.249531 0.000000 6.717850\nPr Al Au\n2 14 6\ndirect\n0.000000 0.000000 0.000000 Pr\n0.500000 0.500000 0.500000 Pr\n0.931203 0.147248 0.331615 Al\n0.331615 0.931203 0.147248 Al\n0.147248 0.331615 0.931203 Al\n0.568797 0.168385 0.352752 Al\n0.352752 0.568797 0.168385 Al\n0.168385 0.352752 0.568797 Al\n0.068797 0.852752 0.668385 Al\n0.668385 0.068797 0.852752 Al\n0.750000 0.750000 0.750000 Al\n0.250000 0.250000 0.250000 Al\n0.831615 0.647248 0.431203 Al\n0.647248 0.431203 0.831615 Al\n0.431203 0.831615 0.647248 Al\n0.852752 0.668385 0.068797 Al\n0.250000 0.570498 0.929502 Au\n0.929502 0.250000 0.570498 Au\n0.570498 0.929502 0.250000 Au\n0.750000 0.429502 0.070498 Au\n0.070498 0.750000 0.429502 Au\n0.429502 0.070498 0.750000 Au\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Pr",
"Al",
"Au"
],
"chemical_system": "Al-Au-Pr",
"density": 7.441864520644253,
"density_atomic": 0.05354482721681275,
"volume": 410.870688048315,
"volume_molar": 11.246914170840922,
"formula_full": "Pr2 Al14 Au6",
"formula_reduced": "PrAl7Au3",
"formula_anonymous": "AB3C7",
"energy": -93.0193698,
"energy_per_atom": -4.228153172727273,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -93.0193698,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0110567,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:58.898000Z",
"spacegroup": 167
},
{
"id": "mp-1094851",
"created_at": "2022-09-04T14:40:37.786381Z",
"structure_string": "Mg1 Cd3\n1.0\n3.176500 0.000000 0.000000\n0.000000 5.220361 0.000000\n0.000000 0.000000 5.354475\nMg Cd\n1 3\ndirect\n0.000000 0.500000 0.335817 Mg\n0.000000 0.000000 0.002327 Cd\n0.500000 0.000000 0.497970 Cd\n0.500000 0.500000 0.830552 Cd\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Mg",
"Cd"
],
"chemical_system": "Cd-Mg",
"density": 6.761401993328155,
"density_atomic": 0.045049886377462996,
"volume": 88.79045701658131,
"volume_molar": 13.367715757464559,
"formula_full": "Mg1 Cd3",
"formula_reduced": "MgCd3",
"formula_anonymous": "AB3",
"energy": -4.52028347,
"energy_per_atom": -1.1300708675,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -4.52028347,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0009461,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:02.485000Z",
"spacegroup": 25
},
{
"id": "mp-989467",
"created_at": "2022-09-04T14:40:37.851619Z",
"structure_string": "B2 C3 N6\n1.0\n5.748905 3.319132 0.000000\n-5.748905 3.319132 0.000000\n0.000000 0.000000 4.693961\nB C N\n2 3 6\ndirect\n0.687401 0.687401 0.687401 B\n0.312599 0.312599 0.312599 B\n0.000000 0.408430 0.591570 C\n0.591570 0.000000 0.408430 C\n0.408430 0.591570 0.000000 C\n0.851518 0.501003 0.708717 N\n0.501003 0.708717 0.851518 N\n0.148482 0.291283 0.498997 N\n0.498997 0.148482 0.291283 N\n0.291283 0.498997 0.148482 N\n0.708717 0.851518 0.501003 N\n",
"nsites": 11,
"nelements": 3,
"elements": [
"B",
"C",
"N"
],
"chemical_system": "B-C-N",
"density": 1.3134766253634385,
"density_atomic": 0.06140638852943352,
"volume": 179.13445593250356,
"volume_molar": 9.807026441741394,
"formula_full": "B2 C3 N6",
"formula_reduced": "B2(CN2)3",
"formula_anonymous": "A2B3C6",
"energy": -66.44736181,
"energy_per_atom": -6.040669255454546,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -64.28136181,
"band_gap": 0.1452,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0007217,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:59.291000Z",
"spacegroup": 5
},
{
"id": "mp-8194",
"created_at": "2022-09-04T14:40:37.861685Z",
"structure_string": "Ba8 Ge4 P8\n1.0\n9.647937 0.000000 0.000000\n0.000000 7.586266 0.000000\n0.000000 2.405884 8.328896\nBa Ge P\n8 4 8\ndirect\n0.664151 0.400133 0.476678 Ba\n0.164151 0.099867 0.523322 Ba\n0.335849 0.599867 0.523322 Ba\n0.835849 0.900133 0.476678 Ba\n0.860550 0.760044 0.991878 Ba\n0.360550 0.739956 0.008122 Ba\n0.139450 0.239956 0.008122 Ba\n0.639450 0.260044 0.991878 Ba\n0.532964 0.975338 0.643689 Ge\n0.032964 0.524662 0.356311 Ge\n0.467036 0.024662 0.356311 Ge\n0.967036 0.475338 0.643689 Ge\n0.903326 0.172802 0.755587 P\n0.403326 0.327198 0.244413 P\n0.096674 0.827198 0.244413 P\n0.596674 0.672802 0.755587 P\n0.401668 0.157454 0.763547 P\n0.901668 0.342546 0.236453 P\n0.598332 0.842546 0.236453 P\n0.098332 0.657454 0.763547 P\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Ba",
"Ge",
"P"
],
"chemical_system": "Ba-Ge-P",
"density": 4.459013810804898,
"density_atomic": 0.03280802075784819,
"volume": 609.6070271235636,
"volume_molar": 18.355696628116192,
"formula_full": "Ba8 Ge4 P8",
"formula_reduced": "Ba2GeP2",
"formula_anonymous": "AB2C2",
"energy": -94.18249616,
"energy_per_atom": -4.709124808,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -94.18249616,
"band_gap": 0.6808999999999998,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0010609,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:56.545000Z",
"spacegroup": 14
},
{
"id": "mp-1026451",
"created_at": "2022-09-04T14:40:37.862312Z",
"structure_string": "Mg14 B1 W1\n1.0\n6.179933 -0.000000 -0.000000\n-3.089967 5.351979 -0.000000\n-0.000000 0.000000 9.749925\nMg B W\n14 1 1\ndirect\n0.170139 0.835069 0.125000 Mg\n0.165658 0.832828 0.625000 Mg\n0.664931 0.329861 0.125000 Mg\n0.667172 0.334342 0.625000 Mg\n0.664931 0.835069 0.125000 Mg\n0.667172 0.832828 0.625000 Mg\n0.322796 0.177204 0.377348 Mg\n0.322796 0.177204 0.872652 Mg\n0.322796 0.645592 0.377348 Mg\n0.322796 0.645592 0.872652 Mg\n0.854408 0.177204 0.377348 Mg\n0.854408 0.177204 0.872652 Mg\n0.833333 0.666667 0.371898 Mg\n0.833333 0.666667 0.878102 Mg\n0.166667 0.333333 0.625000 B\n0.166667 0.333333 0.125000 W\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Mg",
"B",
"W"
],
"chemical_system": "B-Mg-W",
"density": 2.754477967855462,
"density_atomic": 0.04961586192645795,
"volume": 322.4775178493454,
"volume_molar": 12.137531277651068,
"formula_full": "Mg14 B1 W1",
"formula_reduced": "Mg14BW",
"formula_anonymous": "ABC14",
"energy": -37.24519613,
"energy_per_atom": -2.327824758125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -37.24519613,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 5.56e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:07.590000Z",
"spacegroup": 187
},
{
"id": "mp-1209520",
"created_at": "2022-09-04T14:40:37.901181Z",
"structure_string": "Rb3 Cr1 F6\n1.0\n-4.232923 -7.280889 1.137759\n-2.684223 6.473708 -0.515470\n0.799411 1.385163 -6.858845\nRb Cr F\n3 1 6\ndirect\n0.000000 0.000000 0.500000 Rb\n0.500000 0.500000 0.000000 Rb\n0.000000 0.500000 0.000000 Rb\n0.000000 0.000000 0.000000 Cr\n0.046461 0.251097 0.797445 F\n0.953539 0.748903 0.202555 F\n0.794821 0.745044 0.795007 F\n0.205179 0.254956 0.204993 F\n0.787018 0.997320 0.055146 F\n0.212982 0.002680 0.944854 F\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Rb",
"Cr",
"F"
],
"chemical_system": "Cr-F-Rb",
"density": 2.2490951811417337,
"density_atomic": 0.03206602987544467,
"volume": 311.8565048072178,
"volume_molar": 18.780437688706822,
"formula_full": "Rb3 Cr1 F6",
"formula_reduced": "Rb3CrF6",
"formula_anonymous": "AB3C6",
"energy": -54.27552730000001,
"energy_per_atom": -5.42755273,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -49.50452730000001,
"band_gap": 4.239800000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.000537,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:06.789000Z",
"spacegroup": 12
},
{
"id": "mp-19140",
"created_at": "2022-09-04T14:40:37.969836Z",
"structure_string": "K12 Mn4 O16\n1.0\n5.667043 0.000000 3.360907\n-7.280675 -5.853072 5.818180\n0.921403 -9.513630 -1.553638\nK Mn O\n12 4 16\ndirect\n0.875000 0.750000 0.375000 K\n0.375000 0.750000 0.875000 K\n0.625000 0.250000 0.125000 K\n0.125000 0.250000 0.625000 K\n0.687500 0.375000 0.437500 K\n0.187500 0.375000 0.937500 K\n0.437500 0.875000 0.187500 K\n0.937500 0.875000 0.687500 K\n0.312500 0.625000 0.562500 K\n0.812500 0.625000 0.062500 K\n0.062500 0.125000 0.312500 K\n0.562500 0.125000 0.812500 K\n0.250000 0.500000 0.250000 Mn\n0.500000 0.000000 0.500000 Mn\n0.750000 0.500000 0.750000 Mn\n0.000000 0.000000 0.000000 Mn\n0.171129 0.645797 0.183074 O\n0.671129 0.645797 0.683074 O\n0.921129 0.145797 0.933074 O\n0.421129 0.145797 0.433074 O\n0.275332 0.854203 0.566926 O\n0.775332 0.854203 0.066926 O\n0.025332 0.354203 0.316926 O\n0.525332 0.354203 0.816926 O\n0.654756 0.005972 0.642811 O\n0.154756 0.005972 0.142811 O\n0.404756 0.505972 0.392811 O\n0.904756 0.505972 0.892811 O\n0.898783 0.494028 0.607189 O\n0.398783 0.494028 0.107189 O\n0.648783 0.994028 0.357189 O\n0.148783 0.994028 0.857189 O\n",
"nsites": 32,
"nelements": 3,
"elements": [
"K",
"Mn",
"O"
],
"chemical_system": "K-Mn-O",
"density": 2.546642970024863,
"density_atomic": 0.05193652645132427,
"volume": 616.1366996691798,
"volume_molar": 11.595193540030145,
"formula_full": "K12 Mn4 O16",
"formula_reduced": "K3MnO4",
"formula_anonymous": "AB3C4",
"energy": -185.88543434,
"energy_per_atom": -5.808919823125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -168.22143434,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.3e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:05.120000Z",
"spacegroup": 121
}
]
}