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=81",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_theoretical&page=79",
"results": [
{
"id": "mp-8361",
"created_at": "2022-09-04T14:40:18.643925Z",
"structure_string": "Cs4 Te4\n1.0\n5.104116 0.000000 0.000000\n0.000000 6.323351 0.000000\n0.000000 0.000000 11.822445\nCs Te\n4 4\ndirect\n0.500000 0.822000 0.364206 Cs\n0.500000 0.178000 0.635794 Cs\n0.500000 0.322000 0.135794 Cs\n0.500000 0.678000 0.864206 Cs\n0.000000 0.364709 0.404641 Te\n0.000000 0.635291 0.595359 Te\n0.000000 0.864709 0.095359 Te\n0.000000 0.135291 0.904641 Te\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Cs",
"Te"
],
"chemical_system": "Cs-Te",
"density": 4.534723147146419,
"density_atomic": 0.020965965134323736,
"volume": 381.57079575139926,
"volume_molar": 28.723413024001704,
"formula_full": "Cs4 Te4",
"formula_reduced": "CsTe",
"formula_anonymous": "AB",
"energy": -24.62297959,
"energy_per_atom": -3.07787244875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -22.93497959,
"band_gap": 1.0019,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0022079,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:53.467000Z",
"spacegroup": 55
},
{
"id": "mp-696909",
"created_at": "2022-09-04T14:40:14.474284Z",
"structure_string": "Ni2 H32 C4 S6 N12 O14\n1.0\n16.629785 0.000000 0.000000\n0.000000 6.537935 0.000000\n0.000000 1.308695 6.917230\nNi H C S N O\n2 32 4 6 12 14\ndirect\n0.500000 0.000000 0.000000 Ni\n0.000000 0.000000 0.000000 Ni\n0.653268 0.926486 0.046948 H\n0.153268 0.073514 0.953052 H\n0.346732 0.073514 0.953052 H\n0.846732 0.926486 0.046948 H\n0.619096 0.817475 0.866578 H\n0.119096 0.182525 0.133422 H\n0.380904 0.182525 0.133422 H\n0.880904 0.817475 0.866578 H\n0.655594 0.552874 0.138692 H\n0.155594 0.447126 0.861308 H\n0.344406 0.447126 0.861308 H\n0.844406 0.552874 0.138692 H\n0.585640 0.282552 0.333736 H\n0.085640 0.717448 0.666264 H\n0.414360 0.717448 0.666264 H\n0.914360 0.282552 0.333736 H\n0.480854 0.318974 0.374754 H\n0.980854 0.681026 0.625246 H\n0.519146 0.681026 0.625246 H\n0.019146 0.318974 0.374754 H\n0.250000 0.646047 0.205885 H\n0.750000 0.353953 0.794115 H\n0.250000 0.660866 0.423566 H\n0.750000 0.339134 0.576434 H\n0.346061 0.111949 0.484543 H\n0.846061 0.888051 0.515457 H\n0.653939 0.888051 0.515457 H\n0.153939 0.111949 0.484543 H\n0.329804 0.345429 0.379677 H\n0.829804 0.654571 0.620323 H\n0.670196 0.654571 0.620323 H\n0.170196 0.345429 0.379677 H\n0.535254 0.566730 0.213244 C\n0.035254 0.433270 0.786756 C\n0.464746 0.433270 0.786756 C\n0.964746 0.566730 0.213244 C\n0.448092 0.711659 0.195302 S\n0.948092 0.288341 0.804698 S\n0.551908 0.288341 0.804698 S\n0.051908 0.711659 0.195302 S\n0.250000 0.812226 0.781802 S\n0.750000 0.187774 0.218198 S\n0.606203 0.839393 0.006662 N\n0.106203 0.160607 0.993338 N\n0.393797 0.160607 0.993338 N\n0.893797 0.839393 0.006662 N\n0.603947 0.643998 0.130577 N\n0.103947 0.356002 0.869423 N\n0.396053 0.356002 0.869423 N\n0.896053 0.643998 0.130577 N\n0.534249 0.373414 0.313295 N\n0.034249 0.626586 0.686705 N\n0.465751 0.626586 0.686705 N\n0.965751 0.373414 0.313295 N\n0.250000 0.912218 0.956870 O\n0.750000 0.087782 0.043130 O\n0.250000 0.580072 0.844667 O\n0.750000 0.419928 0.155333 O\n0.323394 0.876334 0.662948 O\n0.823394 0.123666 0.337052 O\n0.676606 0.123666 0.337052 O\n0.176606 0.876334 0.662948 O\n0.250000 0.560463 0.336098 O\n0.750000 0.439537 0.663902 O\n0.367371 0.227670 0.386303 O\n0.867371 0.772330 0.613697 O\n0.632629 0.772330 0.613697 O\n0.132629 0.227670 0.386303 O\n",
"nsites": 70,
"nelements": 6,
"elements": [
"Ni",
"H",
"C",
"S",
"N",
"O"
],
"chemical_system": "C-H-N-Ni-O-S",
"density": 1.7269401995680025,
"density_atomic": 0.09307618855155582,
"volume": 752.0720507504055,
"volume_molar": 6.470119644686866,
"formula_full": "Ni2 H32 C4 S6 N12 O14",
"formula_reduced": "NiH16C2S3N6O7",
"formula_anonymous": "AB2C3D6E7F16",
"energy": -404.45147294,
"energy_per_atom": -5.777878184857142,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -385.41947294,
"band_gap": 2.0363,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0002443,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:51.179000Z",
"spacegroup": 11
},
{
"id": "mp-30550",
"created_at": "2022-09-04T14:40:20.709318Z",
"structure_string": "Al10 Au20\n1.0\n3.310856 0.000000 0.000000\n0.000000 9.013815 0.000000\n0.000000 0.000000 17.083465\nAl Au\n10 20\ndirect\n0.000000 0.000000 0.000000 Al\n0.500000 0.500000 0.500000 Al\n0.000000 0.976415 0.201466 Al\n0.000000 0.023585 0.798534 Al\n0.500000 0.476415 0.298534 Al\n0.500000 0.523585 0.701466 Al\n0.000000 0.026381 0.401147 Al\n0.000000 0.973619 0.598853 Al\n0.500000 0.526381 0.098853 Al\n0.500000 0.473619 0.901147 Al\n0.000000 0.344670 0.013397 Au\n0.000000 0.655330 0.986603 Au\n0.500000 0.844670 0.486603 Au\n0.500000 0.155330 0.513397 Au\n0.000000 0.358148 0.186892 Au\n0.000000 0.641852 0.813108 Au\n0.500000 0.858148 0.313108 Au\n0.500000 0.141852 0.686892 Au\n0.000000 0.324316 0.403647 Au\n0.000000 0.675684 0.596353 Au\n0.500000 0.824316 0.096353 Au\n0.500000 0.175684 0.903647 Au\n0.000000 0.366238 0.605279 Au\n0.000000 0.633762 0.394721 Au\n0.500000 0.866238 0.894721 Au\n0.500000 0.133762 0.105279 Au\n0.000000 0.334421 0.786521 Au\n0.000000 0.665579 0.213479 Au\n0.500000 0.834421 0.713479 Au\n0.500000 0.165579 0.286521 Au\n",
"nsites": 30,
"nelements": 2,
"elements": [
"Al",
"Au"
],
"chemical_system": "Al-Au",
"density": 13.709394434842528,
"density_atomic": 0.058843210493207086,
"volume": 509.8294220955743,
"volume_molar": 10.234215144830006,
"formula_full": "Al10 Au20",
"formula_reduced": "AlAu2",
"formula_anonymous": "AB2",
"energy": -112.32681024,
"energy_per_atom": -3.744227008,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -112.32681024,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0009913,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:55.847000Z",
"spacegroup": 58
},
{
"id": "mp-16088",
"created_at": "2022-09-04T14:40:15.497834Z",
"structure_string": "Tb6 Co58 Si8 B20\n1.0\n11.128217 0.000000 0.000000\n0.000000 11.128217 0.000000\n0.000000 0.000000 7.819316\nTb Co Si B\n6 58 8 20\ndirect\n0.250000 0.750000 0.000000 Tb\n0.250000 0.250000 0.000000 Tb\n0.750000 0.750000 0.000000 Tb\n0.750000 0.250000 0.000000 Tb\n0.000000 0.000000 0.500000 Tb\n0.500000 0.500000 0.500000 Tb\n0.338458 0.674362 0.336522 Co\n0.272497 0.000000 0.526156 Co\n0.500000 0.772497 0.526156 Co\n0.500000 0.227503 0.526156 Co\n0.835389 0.500000 0.970672 Co\n0.000000 0.664611 0.970672 Co\n0.000000 0.335389 0.970672 Co\n0.164611 0.500000 0.970672 Co\n0.664611 0.000000 0.029328 Co\n0.335389 0.000000 0.029328 Co\n0.500000 0.835389 0.029328 Co\n0.500000 0.164611 0.029328 Co\n0.884610 0.384610 0.249580 Co\n0.884610 0.615390 0.249580 Co\n0.115390 0.384610 0.249580 Co\n0.115390 0.615390 0.249580 Co\n0.615390 0.884610 0.750420 Co\n0.384610 0.115390 0.750420 Co\n0.384610 0.884610 0.750420 Co\n0.615390 0.115390 0.750420 Co\n0.890035 0.390035 0.698514 Co\n0.890035 0.609965 0.698514 Co\n0.109965 0.390035 0.698514 Co\n0.109965 0.609965 0.698514 Co\n0.609965 0.890035 0.301486 Co\n0.390035 0.109965 0.301486 Co\n0.390035 0.890035 0.301486 Co\n0.609965 0.109965 0.301486 Co\n0.338458 0.325638 0.336522 Co\n0.825638 0.161542 0.336522 Co\n0.174362 0.838458 0.336522 Co\n0.661542 0.674362 0.336522 Co\n0.161542 0.825638 0.663478 Co\n0.838458 0.174362 0.663478 Co\n0.325638 0.338458 0.663478 Co\n0.610155 0.500000 0.888670 Co\n0.161542 0.174362 0.663478 Co\n0.674362 0.338458 0.663478 Co\n0.325638 0.661542 0.663478 Co\n0.838458 0.825638 0.663478 Co\n0.727503 0.000000 0.526156 Co\n0.000000 0.889845 0.888670 Co\n0.174362 0.161542 0.336522 Co\n0.825638 0.838458 0.336522 Co\n0.000000 0.110155 0.888670 Co\n0.389845 0.500000 0.888670 Co\n0.500000 0.000000 0.533306 Co\n0.000000 0.500000 0.466694 Co\n0.110155 0.000000 0.111330 Co\n0.227503 0.500000 0.473844 Co\n0.000000 0.272497 0.473844 Co\n0.000000 0.727503 0.473844 Co\n0.772497 0.500000 0.473844 Co\n0.500000 0.610155 0.111330 Co\n0.500000 0.389845 0.111330 Co\n0.889845 0.000000 0.111330 Co\n0.674362 0.661542 0.663478 Co\n0.661542 0.325638 0.336522 Co\n0.500000 0.682212 0.824656 Si\n0.317788 0.500000 0.175344 Si\n0.000000 0.182212 0.175344 Si\n0.000000 0.817788 0.175344 Si\n0.682212 0.500000 0.175344 Si\n0.182212 0.000000 0.824656 Si\n0.817788 0.000000 0.824656 Si\n0.500000 0.317788 0.824656 Si\n0.685914 0.185914 0.518124 B\n0.314086 0.814086 0.518124 B\n0.314086 0.185914 0.518124 B\n0.685914 0.814086 0.518124 B\n0.185914 0.685914 0.481876 B\n0.185914 0.314086 0.481876 B\n0.500000 0.256097 0.263244 B\n0.500000 0.743903 0.263244 B\n0.243903 0.000000 0.263244 B\n0.756097 0.000000 0.263244 B\n0.256097 0.500000 0.736756 B\n0.000000 0.243903 0.736756 B\n0.000000 0.756097 0.736756 B\n0.743903 0.500000 0.736756 B\n0.500000 0.000000 0.148600 B\n0.000000 0.500000 0.851400 B\n0.500000 0.000000 0.892769 B\n0.000000 0.500000 0.107231 B\n0.814086 0.685914 0.481876 B\n0.814086 0.314086 0.481876 B\n",
"nsites": 92,
"nelements": 4,
"elements": [
"Tb",
"Co",
"Si",
"B"
],
"chemical_system": "B-Co-Si-Tb",
"density": 8.25291268778221,
"density_atomic": 0.09500968784806602,
"volume": 968.322305690774,
"volume_molar": 6.338449158606076,
"formula_full": "Tb6 Co58 Si8 B20",
"formula_reduced": "Tb3Co29(Si2B5)2",
"formula_anonymous": "A3B4C10D29",
"energy": -655.23399928,
"energy_per_atom": -7.1221086878260875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -655.80199928,
"band_gap": 0.0102999999999999,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 37.0331237,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:54.613000Z",
"spacegroup": 129
},
{
"id": "mp-132",
"created_at": "2022-09-04T14:40:20.713519Z",
"structure_string": "Ca2\n1.0\n1.948306 -3.374565 0.000000\n1.948306 3.374565 0.000000\n0.000000 0.000000 6.451322\nCa\n2\ndirect\n0.333333 0.666667 0.250000 Ca\n0.666667 0.333333 0.750000 Ca\n",
"nsites": 2,
"nelements": 1,
"elements": [
"Ca"
],
"chemical_system": "Ca",
"density": 1.56903074470097,
"density_atomic": 0.023576336156051227,
"volume": 84.83082302364735,
"volume_molar": 25.543157851752657,
"formula_full": "Ca2",
"formula_reduced": "Ca",
"formula_anonymous": "A",
"energy": -3.9990463,
"energy_per_atom": -1.99952315,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -3.9990463,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0138661,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:00.413000Z",
"spacegroup": 194
},
{
"id": "mp-1103178",
"created_at": "2022-09-04T14:40:18.746066Z",
"structure_string": "Cs2 Nd2 Cd2 Te6\n1.0\n4.629762 0.000000 0.000000\n-2.314881 8.677243 0.000000\n0.000000 0.000000 12.139274\nCs Nd Cd Te\n2 2 2 6\ndirect\n0.747440 0.494880 0.750000 Cs\n0.252560 0.505120 0.250000 Cs\n0.000000 0.000000 0.000000 Nd\n0.000000 0.000000 0.500000 Nd\n0.461391 0.922782 0.750000 Cd\n0.538609 0.077218 0.250000 Cd\n0.376888 0.753776 0.948522 Te\n0.623112 0.246224 0.051478 Te\n0.376888 0.753776 0.551478 Te\n0.623112 0.246224 0.448522 Te\n0.064337 0.128674 0.750000 Te\n0.935663 0.871326 0.250000 Te\n",
"nsites": 12,
"nelements": 4,
"elements": [
"Cs",
"Nd",
"Cd",
"Te"
],
"chemical_system": "Cd-Cs-Nd-Te",
"density": 5.25974702458608,
"density_atomic": 0.02460640150469601,
"volume": 487.6779726491035,
"volume_molar": 24.473878307036095,
"formula_full": "Cs2 Nd2 Cd2 Te6",
"formula_reduced": "CsNdCdTe3",
"formula_anonymous": "ABCD3",
"energy": -47.798699670000005,
"energy_per_atom": -3.9832249725000004,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -45.26669967,
"band_gap": 1.5206,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0027375,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:54.019000Z",
"spacegroup": 63
},
{
"id": "mp-630875",
"created_at": "2022-09-04T14:40:15.500615Z",
"structure_string": "Ca8 In16 Au12\n1.0\n4.506974 0.000000 0.000000\n0.000000 12.986788 0.000000\n0.000000 0.000000 14.955480\nCa In Au\n8 16 12\ndirect\n0.750000 0.213120 0.519501 Ca\n0.750000 0.415784 0.290989 Ca\n0.250000 0.786879 0.480499 Ca\n0.250000 0.713121 0.980499 Ca\n0.750000 0.286880 0.019501 Ca\n0.250000 0.584216 0.709011 Ca\n0.750000 0.084216 0.790989 Ca\n0.250000 0.915784 0.209011 Ca\n0.750000 0.716346 0.319487 In\n0.250000 0.216346 0.180513 In\n0.750000 0.369440 0.804189 In\n0.250000 0.413307 0.495411 In\n0.750000 0.960224 0.571140 In\n0.750000 0.783654 0.819487 In\n0.250000 0.283654 0.680513 In\n0.750000 0.539776 0.071140 In\n0.750000 0.586693 0.504589 In\n0.250000 0.039776 0.428860 In\n0.750000 0.913307 0.004589 In\n0.250000 0.630560 0.195811 In\n0.250000 0.460224 0.928860 In\n0.750000 0.130560 0.304189 In\n0.250000 0.086693 0.995411 In\n0.250000 0.869440 0.695811 In\n0.750000 0.753917 0.129140 Au\n0.750000 0.920046 0.374419 Au\n0.250000 0.079954 0.625581 Au\n0.750000 0.746083 0.629140 Au\n0.750000 0.579954 0.874419 Au\n0.250000 0.917510 0.877867 Au\n0.750000 0.417510 0.622133 Au\n0.250000 0.246083 0.870860 Au\n0.250000 0.582490 0.377867 Au\n0.250000 0.253917 0.370860 Au\n0.750000 0.082490 0.122133 Au\n0.250000 0.420046 0.125581 Au\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Ca",
"In",
"Au"
],
"chemical_system": "Au-Ca-In",
"density": 8.576820123455263,
"density_atomic": 0.04112589294163682,
"volume": 875.3609326146145,
"volume_molar": 14.64318542225023,
"formula_full": "Ca8 In16 Au12",
"formula_reduced": "Ca2In4Au3",
"formula_anonymous": "A2B3C4",
"energy": -117.94280754,
"energy_per_atom": -3.2761890983333335,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -117.94280754,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0024191,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:52.710000Z",
"spacegroup": 62
},
{
"id": "mp-21272",
"created_at": "2022-09-04T14:40:20.730446Z",
"structure_string": "Er1 Ni1 Sb1\n1.0\n0.000000 3.155099 3.155099\n3.155099 0.000000 3.155099\n3.155099 3.155099 0.000000\nEr Ni Sb\n1 1 1\ndirect\n0.500000 0.500000 0.500000 Er\n0.750000 0.750000 0.750000 Ni\n0.000000 0.000000 0.000000 Sb\n",
"nsites": 3,
"nelements": 3,
"elements": [
"Er",
"Ni",
"Sb"
],
"chemical_system": "Er-Ni-Sb",
"density": 9.19179452407992,
"density_atomic": 0.04775867683764147,
"volume": 62.81581062638487,
"volume_molar": 12.609521784853115,
"formula_full": "Er1 Ni1 Sb1",
"formula_reduced": "ErNiSb",
"formula_anonymous": "ABC",
"energy": -17.379282840000002,
"energy_per_atom": -5.793094280000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -17.18728284,
"band_gap": 0.2739000000000002,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 5.91e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:55.337000Z",
"spacegroup": 216
},
{
"id": "mp-559135",
"created_at": "2022-09-04T14:40:14.882810Z",
"structure_string": "Na4 Mg2 H16 S4 O24\n1.0\n8.365606 0.000000 0.000000\n0.000000 5.563106 0.000000\n0.000000 2.009381 11.043001\nNa Mg H S O\n4 2 16 4 24\ndirect\n0.427550 0.123380 0.138711 Na\n0.072450 0.123380 0.638711 Na\n0.927550 0.876620 0.361289 Na\n0.572450 0.876620 0.861289 Na\n0.000000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.447677 0.235785 0.682476 H\n0.776143 0.238689 0.484423 H\n0.863465 0.227520 0.155210 H\n0.723857 0.238689 0.984423 H\n0.363465 0.772480 0.344790 H\n0.698195 0.330473 0.359426 H\n0.552323 0.764215 0.317524 H\n0.947677 0.764215 0.817524 H\n0.223857 0.761311 0.515577 H\n0.052323 0.235785 0.182476 H\n0.801805 0.330473 0.859426 H\n0.198195 0.669527 0.140574 H\n0.301805 0.669527 0.640574 H\n0.276143 0.761311 0.015577 H\n0.636535 0.227520 0.655210 H\n0.136535 0.772480 0.844790 H\n0.209269 0.376244 0.364284 S\n0.790731 0.623756 0.635716 S\n0.290731 0.376244 0.864284 S\n0.709269 0.623756 0.135716 S\n0.421866 0.218825 0.921208 O\n0.177378 0.639223 0.372670 O\n0.463968 0.870440 0.338287 O\n0.921866 0.781175 0.578792 O\n0.963968 0.129560 0.161713 O\n0.221216 0.361507 0.231601 O\n0.778784 0.638493 0.768399 O\n0.677378 0.360777 0.127330 O\n0.822622 0.360777 0.627330 O\n0.721216 0.638493 0.268399 O\n0.036032 0.870440 0.838287 O\n0.322622 0.639223 0.872670 O\n0.578134 0.781175 0.078792 O\n0.078134 0.218825 0.421208 O\n0.864210 0.695412 0.074935 O\n0.536032 0.129560 0.661713 O\n0.710636 0.180729 0.421846 O\n0.278784 0.361507 0.731601 O\n0.210636 0.819271 0.078154 O\n0.289364 0.819271 0.578154 O\n0.635790 0.695412 0.574935 O\n0.364210 0.304588 0.425065 O\n0.135790 0.304588 0.925065 O\n0.789364 0.180729 0.921846 O\n",
"nsites": 50,
"nelements": 5,
"elements": [
"Na",
"Mg",
"H",
"S",
"O"
],
"chemical_system": "H-Mg-Na-O-S",
"density": 2.161401880609693,
"density_atomic": 0.09728998831540557,
"volume": 513.9274951694351,
"volume_molar": 6.189887432689117,
"formula_full": "Na4 Mg2 H16 S4 O24",
"formula_reduced": "Na2MgH8(SO6)2",
"formula_anonymous": "AB2C2D8E12",
"energy": -288.99651898,
"energy_per_atom": -5.779930379600001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -272.50851898,
"band_gap": 5.2316,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0022758,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:54.795000Z",
"spacegroup": 14
},
{
"id": "mp-1204185",
"created_at": "2022-09-04T14:40:15.505049Z",
"structure_string": "Ag12 Te8 W6 O40\n1.0\n3.411147 15.144720 0.000000\n-3.411147 15.144720 0.000000\n0.000000 0.276734 9.708463\nAg Te W O\n12 8 6 40\ndirect\n0.635658 0.424699 0.592967 Ag\n0.575301 0.364342 0.907033 Ag\n0.364342 0.575301 0.407033 Ag\n0.424699 0.635658 0.092967 Ag\n0.246372 0.540657 0.705050 Ag\n0.459343 0.753628 0.794950 Ag\n0.753628 0.459343 0.294950 Ag\n0.540657 0.246372 0.205051 Ag\n0.487344 0.145165 0.491298 Ag\n0.854835 0.512656 0.008702 Ag\n0.512656 0.854835 0.508702 Ag\n0.145165 0.487344 0.991298 Ag\n0.062856 0.778048 0.037972 Te\n0.221952 0.937144 0.462028 Te\n0.937144 0.221952 0.962028 Te\n0.778048 0.062856 0.537972 Te\n0.902964 0.638545 0.644208 Te\n0.361455 0.097036 0.855792 Te\n0.097036 0.361455 0.355792 Te\n0.638545 0.902964 0.144208 Te\n0.062882 0.937118 0.750000 W\n0.937118 0.062882 0.250000 W\n0.021942 0.646460 0.346292 W\n0.353540 0.978058 0.153708 W\n0.978058 0.353540 0.653708 W\n0.646460 0.021942 0.846292 W\n0.858633 0.685134 0.447060 O\n0.314866 0.141367 0.052940 O\n0.141367 0.314866 0.552940 O\n0.685134 0.858633 0.947060 O\n0.164279 0.778004 0.149124 O\n0.221996 0.835721 0.350876 O\n0.835721 0.221996 0.850876 O\n0.778004 0.164279 0.649124 O\n0.766485 0.652049 0.661184 O\n0.347951 0.233515 0.838816 O\n0.233515 0.347951 0.338816 O\n0.652049 0.766485 0.161184 O\n0.959259 0.947477 0.889930 O\n0.052523 0.040741 0.610070 O\n0.040741 0.052523 0.110070 O\n0.947477 0.959259 0.389930 O\n0.303523 0.530521 0.950630 O\n0.469479 0.696477 0.549370 O\n0.696477 0.469479 0.049370 O\n0.530521 0.303523 0.450630 O\n0.659428 0.924259 0.676612 O\n0.075741 0.340572 0.823388 O\n0.340572 0.075741 0.323388 O\n0.924259 0.659428 0.176612 O\n0.784854 0.919795 0.341071 O\n0.080205 0.215146 0.158929 O\n0.215146 0.080205 0.658929 O\n0.919795 0.784854 0.841071 O\n0.194538 0.738323 0.652077 O\n0.261677 0.805462 0.847923 O\n0.805462 0.261677 0.347923 O\n0.738323 0.194538 0.152077 O\n0.109023 0.590046 0.519583 O\n0.409954 0.890977 0.980417 O\n0.890977 0.409954 0.480417 O\n0.590046 0.109023 0.019583 O\n0.183454 0.565399 0.231282 O\n0.434601 0.816546 0.268718 O\n0.816546 0.434601 0.768718 O\n0.565399 0.183454 0.731282 O\n",
"nsites": 66,
"nelements": 4,
"elements": [
"Ag",
"Te",
"W",
"O"
],
"chemical_system": "Ag-O-Te-W",
"density": 6.718062906944417,
"density_atomic": 0.0657963460980204,
"volume": 1003.095215981693,
"volume_molar": 9.152697858067206,
"formula_full": "Ag12 Te8 W6 O40",
"formula_reduced": "Ag6Te4W3O20",
"formula_anonymous": "A3B4C6D20",
"energy": -427.90030957,
"energy_per_atom": -6.483338023787879,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -373.79230957,
"band_gap": 2.4678,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 8.63e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:55.379000Z",
"spacegroup": 15
},
{
"id": "mp-1192790",
"created_at": "2022-09-04T14:40:18.669109Z",
"structure_string": "Cs2 Sb2 H8 O10\n1.0\n6.371128 -0.041462 -2.232083\n-2.867775 6.143433 -0.078545\n-0.088149 0.011998 7.596456\nCs Sb H O\n2 2 8 10\ndirect\n0.828131 0.991410 0.714197 Cs\n0.171869 0.008590 0.285803 Cs\n0.537176 0.366862 0.858969 Sb\n0.462824 0.633138 0.141031 Sb\n0.286312 0.542444 0.684429 H\n0.713688 0.457556 0.315571 H\n0.904589 0.373911 0.119729 H\n0.095411 0.626089 0.880271 H\n0.719710 0.480283 0.614490 H\n0.280290 0.519717 0.385510 H\n0.341531 0.954396 0.809892 H\n0.658469 0.045604 0.190108 H\n0.314118 0.327891 0.992623 O\n0.685882 0.672109 0.007377 O\n0.340472 0.452337 0.628866 O\n0.659528 0.547663 0.371134 O\n0.738556 0.265790 0.067960 O\n0.261444 0.734210 0.932040 O\n0.779515 0.441130 0.741918 O\n0.220485 0.558870 0.258082 O\n0.357473 0.060505 0.719565 O\n0.642527 0.939495 0.280435 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
"Cs",
"Sb",
"H",
"O"
],
"chemical_system": "Cs-H-O-Sb",
"density": 3.809104732410486,
"density_atomic": 0.07450042096126482,
"volume": 295.30034483212535,
"volume_molar": 8.083364741161807,
"formula_full": "Cs2 Sb2 H8 O10",
"formula_reduced": "CsSbH4O5",
"formula_anonymous": "ABC4D5",
"energy": -122.48247006,
"energy_per_atom": -5.567385002727272,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -115.61247006,
"band_gap": 3.4555,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0014914,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:54.461000Z",
"spacegroup": 2
},
{
"id": "mp-23364",
"created_at": "2022-09-04T14:40:14.228084Z",
"structure_string": "Cs2 Li2 Cl4\n1.0\n4.946909 0.000000 0.000000\n0.000000 4.946909 0.000000\n0.000000 0.000000 9.649078\nCs Li Cl\n2 2 4\ndirect\n0.000000 0.500000 0.303809 Cs\n0.500000 0.000000 0.696191 Cs\n0.500000 0.000000 0.084608 Li\n0.000000 0.500000 0.915392 Li\n0.000000 0.500000 0.669638 Cl\n0.500000 0.000000 0.330362 Cl\n0.000000 0.000000 0.000000 Cl\n0.500000 0.500000 0.000000 Cl\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Cs",
"Li",
"Cl"
],
"chemical_system": "Cl-Cs-Li",
"density": 2.9641356112835022,
"density_atomic": 0.03387944809774547,
"volume": 236.13135541403238,
"volume_molar": 17.77520325191114,
"formula_full": "Cs2 Li2 Cl4",
"formula_reduced": "CsLiCl2",
"formula_anonymous": "ABC2",
"energy": -30.52631382,
"energy_per_atom": -3.8157892275,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -28.07031382,
"band_gap": 4.9991,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0139744,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:46.217000Z",
"spacegroup": 129
}
]
}