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=-formation_energy_per_atom&page=10168",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-formation_energy_per_atom&page=10166",
"results": [
{
"id": "mp-1518354",
"created_at": "2022-09-04T14:40:43.106658Z",
"structure_string": "Ba1 Eu1 Y1 Sb1 O6\n1.0\n-0.000000 -4.231619 -4.231619\n4.231619 -0.000000 -4.231619\n4.231619 -4.231619 -0.000000\nBa Eu Y Sb O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Eu\n0.500000 0.500000 0.500000 Y\n-0.000000 0.000000 -0.000000 Sb\n0.762861 0.237139 0.237139 O\n0.237139 0.762861 0.762861 O\n0.762861 0.237139 0.762861 O\n0.237139 0.762861 0.237139 O\n0.762861 0.762861 0.237139 O\n0.237139 0.237139 0.762861 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Ba",
"Eu",
"Y",
"Sb",
"O"
],
"chemical_system": "Ba-Eu-O-Sb-Y",
"density": 6.529976509461699,
"density_atomic": 0.06598577608740536,
"volume": 151.54781216415353,
"volume_molar": 9.12642256722573,
"formula_full": "Ba1 Eu1 Y1 Sb1 O6",
"formula_reduced": "BaEuYSbO6",
"formula_anonymous": "ABCDE6",
"energy": -82.74458459,
"energy_per_atom": -8.274458459,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -78.62258459,
"band_gap": 0.4290000000000002,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 7.0000002,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:10.070000Z",
"spacegroup": 216
},
{
"id": "mp-755831",
"created_at": "2022-09-04T14:40:43.106775Z",
"structure_string": "Br6 Cl6 O6\n1.0\n4.993628 -7.815854 0.000000\n4.993628 7.815854 0.000000\n-7.239476 0.000000 5.797749\nBr Cl O\n6 6 6\ndirect\n0.261155 0.417814 0.740269 Br\n0.582186 0.259731 0.738845 Br\n0.259731 0.738845 0.582186 Br\n0.740269 0.261155 0.417814 Br\n0.417814 0.740269 0.261155 Br\n0.738845 0.582186 0.259731 Br\n0.866062 0.621859 0.913263 Cl\n0.086737 0.133938 0.378141 Cl\n0.621859 0.913263 0.866062 Cl\n0.378141 0.086737 0.133938 Cl\n0.913263 0.866062 0.621859 Cl\n0.133938 0.378141 0.086737 Cl\n0.486206 0.313272 0.861673 O\n0.138327 0.513794 0.686728 O\n0.686728 0.138327 0.513794 O\n0.313272 0.861673 0.486206 O\n0.861673 0.486206 0.313272 O\n0.513794 0.686728 0.138327 O\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Br",
"Cl",
"O"
],
"chemical_system": "Br-Cl-O",
"density": 2.891808669475907,
"density_atomic": 0.039773194601687704,
"volume": 452.566110926282,
"volume_molar": 15.14120457335469,
"formula_full": "Br6 Cl6 O6",
"formula_reduced": "BrClO",
"formula_anonymous": "ABC",
"energy": -55.34006793,
"energy_per_atom": -3.074448218333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -47.53406793,
"band_gap": 1.1661,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0011184,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:10.327000Z",
"spacegroup": 148
},
{
"id": "mp-1227759",
"created_at": "2022-09-04T14:40:43.110434Z",
"structure_string": "Ca3 Nd1 Mn4 O12\n1.0\n7.689834 0.000000 0.000000\n0.000000 5.387446 0.000000\n0.000000 0.025153 5.442012\nCa Nd Mn O\n3 1 4 12\ndirect\n0.500000 0.006692 0.042825 Ca\n0.000000 0.506470 0.458641 Ca\n0.000000 0.993289 0.962092 Ca\n0.500000 0.490391 0.542462 Nd\n0.246467 0.998582 0.499888 Mn\n0.753355 0.500805 0.001445 Mn\n0.753533 0.998582 0.499888 Mn\n0.246645 0.500805 0.001445 Mn\n0.294973 0.212843 0.786701 O\n0.712866 0.291633 0.290363 O\n0.788720 0.794532 0.206630 O\n0.214353 0.701638 0.703254 O\n0.211280 0.794532 0.206630 O\n0.785647 0.701638 0.703254 O\n0.705027 0.212843 0.786701 O\n0.287134 0.291633 0.290363 O\n0.500000 0.574225 0.988802 O\n0.500000 0.930996 0.484099 O\n0.000000 0.423545 0.019328 O\n0.000000 0.074330 0.525190 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Ca",
"Nd",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-Nd-O",
"density": 4.98056197107424,
"density_atomic": 0.08870959686603419,
"volume": 225.4547501799972,
"volume_molar": 6.788601202972893,
"formula_full": "Ca3 Nd1 Mn4 O12",
"formula_reduced": "Ca3NdMn4O12",
"formula_anonymous": "AB3C4D12",
"energy": -159.46379172,
"energy_per_atom": -7.973189585999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -144.54779172,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 13.0005198,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:07.966000Z",
"spacegroup": 6
},
{
"id": "mp-1223102",
"created_at": "2022-09-04T14:40:43.120196Z",
"structure_string": "Li7 C120\n1.0\n9.075010 0.000000 0.000000\n0.000000 9.401414 0.000000\n0.000000 0.078687 15.028705\nLi C\n7 120\ndirect\n0.500000 0.915250 0.748545 Li\n0.000000 0.414487 0.249474 Li\n0.000000 0.586183 0.749975 Li\n0.500000 0.085484 0.251218 Li\n0.500000 0.529665 0.127782 Li\n0.500000 0.470616 0.872523 Li\n0.000000 0.970681 0.377044 Li\n0.580349 0.203858 0.634928 C\n0.080436 0.704545 0.134978 C\n0.080215 0.295868 0.865322 C\n0.580446 0.795941 0.364995 C\n0.919785 0.295868 0.865322 C\n0.419554 0.795941 0.364995 C\n0.419651 0.203858 0.634928 C\n0.919564 0.704545 0.134978 C\n0.158463 0.944888 0.787781 C\n0.658925 0.445028 0.287476 C\n0.659128 0.555215 0.712577 C\n0.158888 0.055102 0.212357 C\n0.340872 0.555215 0.712577 C\n0.841112 0.055102 0.212357 C\n0.841537 0.944888 0.787781 C\n0.341075 0.445028 0.287476 C\n0.257500 0.743887 0.917399 C\n0.757343 0.244638 0.417369 C\n0.756120 0.754303 0.582133 C\n0.258027 0.256241 0.082742 C\n0.243880 0.754303 0.582133 C\n0.741973 0.256241 0.082742 C\n0.742500 0.743887 0.917399 C\n0.242657 0.244638 0.417369 C\n0.630655 0.148884 0.552240 C\n0.131077 0.648181 0.052725 C\n0.131070 0.352090 0.947753 C\n0.630835 0.851839 0.447335 C\n0.868930 0.352090 0.947753 C\n0.369165 0.851839 0.447335 C\n0.369345 0.148884 0.552240 C\n0.868923 0.648181 0.052725 C\n0.657106 0.313223 0.678740 C\n0.156908 0.814038 0.178727 C\n0.156410 0.186033 0.821785 C\n0.656923 0.686211 0.321311 C\n0.843590 0.186033 0.821785 C\n0.343077 0.686211 0.321311 C\n0.342894 0.313223 0.678740 C\n0.843092 0.814038 0.178727 C\n0.335036 0.872964 0.904002 C\n0.835346 0.372858 0.403816 C\n0.834849 0.626977 0.596029 C\n0.335360 0.127393 0.096003 C\n0.165151 0.626977 0.596029 C\n0.664640 0.127393 0.096003 C\n0.664964 0.872964 0.904002 C\n0.164654 0.372858 0.403816 C\n0.834237 0.323801 0.556965 C\n0.335660 0.822801 0.057204 C\n0.335528 0.177135 0.942812 C\n0.835380 0.676994 0.442820 C\n0.664472 0.177135 0.942812 C\n0.164620 0.676994 0.442820 C\n0.165763 0.323801 0.556965 C\n0.664340 0.822801 0.057204 C\n0.578876 0.423968 0.725347 C\n0.079167 0.924309 0.226169 C\n0.077906 0.075392 0.775801 C\n0.579253 0.575872 0.274104 C\n0.922094 0.075392 0.775801 C\n0.420747 0.575872 0.274104 C\n0.421124 0.423968 0.725347 C\n0.920833 0.924309 0.226169 C\n0.500000 0.085749 0.499319 C\n0.000000 0.585295 0.999754 C\n0.000000 0.414918 0.000702 C\n0.500000 0.914888 0.500426 C\n0.079327 0.817824 0.801159 C\n0.579497 0.317656 0.301039 C\n0.579368 0.682352 0.698857 C\n0.079491 0.182277 0.198607 C\n0.420632 0.682352 0.698857 C\n0.920509 0.182277 0.198607 C\n0.920673 0.817824 0.801159 C\n0.420503 0.317656 0.301039 C\n0.126508 0.715801 0.868220 C\n0.626614 0.215523 0.367502 C\n0.626409 0.784232 0.631970 C\n0.126778 0.284415 0.132130 C\n0.373591 0.784232 0.631970 C\n0.873222 0.284415 0.132130 C\n0.873492 0.715801 0.868220 C\n0.373386 0.215523 0.367502 C\n0.000000 0.649481 0.906949 C\n0.500000 0.149732 0.406461 C\n0.500000 0.850700 0.593262 C\n0.000000 0.350250 0.093296 C\n0.786412 0.374713 0.638398 C\n0.286518 0.875076 0.138258 C\n0.286389 0.125146 0.861894 C\n0.786598 0.625100 0.361570 C\n0.713611 0.125146 0.861894 C\n0.213402 0.625100 0.361570 C\n0.213588 0.374713 0.638398 C\n0.713482 0.875076 0.138258 C\n0.412086 0.916930 0.989310 C\n0.911874 0.417073 0.489355 C\n0.912109 0.583079 0.510707 C\n0.412112 0.083153 0.010640 C\n0.087891 0.583079 0.510707 C\n0.587888 0.083153 0.010640 C\n0.587914 0.916930 0.989310 C\n0.088126 0.417073 0.489355 C\n0.753275 0.213903 0.512828 C\n0.254910 0.712079 0.013083 C\n0.254782 0.288213 0.987108 C\n0.754016 0.786899 0.487100 C\n0.745218 0.288213 0.987108 C\n0.245984 0.786899 0.487100 C\n0.246725 0.213903 0.512828 C\n0.745090 0.712079 0.013083 C\n0.290944 0.973218 0.838880 C\n0.791787 0.473517 0.338264 C\n0.791288 0.526481 0.661650 C\n0.291581 0.026673 0.161361 C\n0.208712 0.526481 0.661650 C\n0.708419 0.026673 0.161361 C\n0.709056 0.973218 0.838880 C\n0.208213 0.473517 0.338264 C\n",
"nsites": 127,
"nelements": 2,
"elements": [
"Li",
"C"
],
"chemical_system": "C-Li",
"density": 1.9294605999492134,
"density_atomic": 0.09904712439053612,
"volume": 1282.2179420297714,
"volume_molar": 6.080076324331341,
"formula_full": "Li7 C120",
"formula_reduced": "Li7C120",
"formula_anonymous": "A7B120",
"energy": -1079.18772322,
"energy_per_atom": -8.497541127716534,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1079.18772322,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.2629125,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:09.245000Z",
"spacegroup": 6
},
{
"id": "mp-1213217",
"created_at": "2022-09-04T14:40:43.141826Z",
"structure_string": "Cs2 Ho2 Mo4 O16\n1.0\n5.301456 5.420933 0.000000\n-5.301456 5.420933 0.000000\n0.000000 5.086581 5.873394\nCs Ho Mo O\n2 2 4 16\ndirect\n0.196976 0.803024 0.750000 Cs\n0.803024 0.196976 0.250000 Cs\n0.770636 0.229364 0.750000 Ho\n0.229364 0.770636 0.250000 Ho\n0.696532 0.693162 0.766404 Mo\n0.303468 0.306838 0.233596 Mo\n0.306838 0.303468 0.733596 Mo\n0.693162 0.696532 0.266404 Mo\n0.616970 0.758904 0.565784 O\n0.383030 0.241096 0.434216 O\n0.241096 0.383030 0.934216 O\n0.758904 0.616970 0.065784 O\n0.381440 0.067734 0.877210 O\n0.618560 0.932266 0.122790 O\n0.932266 0.618560 0.622790 O\n0.067734 0.381440 0.377210 O\n0.585667 0.368537 0.966174 O\n0.414333 0.631463 0.033826 O\n0.631463 0.414333 0.533826 O\n0.368537 0.585667 0.466174 O\n0.787952 0.949363 0.698753 O\n0.212048 0.050637 0.301247 O\n0.050637 0.212048 0.801247 O\n0.949363 0.787952 0.198753 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Cs",
"Ho",
"Mo",
"O"
],
"chemical_system": "Cs-Ho-Mo-O",
"density": 6.076815862621573,
"density_atomic": 0.07109235647356234,
"volume": 337.58903474981963,
"volume_molar": 8.470869526233106,
"formula_full": "Cs2 Ho2 Mo4 O16",
"formula_reduced": "CsHo(MoO4)2",
"formula_anonymous": "ABC2D8",
"energy": -193.49270495,
"energy_per_atom": -8.062196039583332,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -169.69270495,
"band_gap": 3.0516000000000005,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000267,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:06.279000Z",
"spacegroup": 15
},
{
"id": "mp-1249267",
"created_at": "2022-09-04T14:40:43.122050Z",
"structure_string": "Ca6 Co4 Si8 O28\n1.0\n3.854407 8.518645 0.000000\n-3.854407 8.518645 0.000000\n0.000000 5.491887 8.483848\nCa Co Si O\n6 4 8 28\ndirect\n0.228896 0.162422 0.541045 Ca\n0.837578 0.771104 0.958955 Ca\n0.162422 0.228896 0.041045 Ca\n0.652984 0.347016 0.250000 Ca\n0.771104 0.837578 0.458955 Ca\n0.347016 0.652984 0.750000 Ca\n0.213840 0.786160 0.250000 Co\n0.786160 0.213840 0.750000 Co\n0.000000 0.000000 0.000000 Co\n0.000000 0.000000 0.500000 Co\n0.111816 0.535077 0.657440 Si\n0.535077 0.111816 0.157440 Si\n0.212286 0.535733 0.145871 Si\n0.535733 0.212286 0.645871 Si\n0.464923 0.888184 0.842560 Si\n0.787714 0.464267 0.854129 Si\n0.464267 0.787714 0.354129 Si\n0.888184 0.464923 0.342560 Si\n0.293891 0.877908 0.504381 O\n0.896152 0.975971 0.716583 O\n0.651403 0.451894 0.809498 O\n0.975971 0.896152 0.216583 O\n0.943474 0.263062 0.482873 O\n0.509366 0.049597 0.815967 O\n0.451894 0.651403 0.309498 O\n0.736938 0.056526 0.017127 O\n0.490634 0.950403 0.184033 O\n0.673323 0.656939 0.407313 O\n0.103848 0.024029 0.283417 O\n0.056526 0.736938 0.517127 O\n0.950403 0.490634 0.684033 O\n0.877908 0.293891 0.004381 O\n0.656939 0.673323 0.907313 O\n0.263062 0.943474 0.982873 O\n0.469803 0.893561 0.678499 O\n0.326677 0.343061 0.592687 O\n0.106439 0.530197 0.821501 O\n0.343061 0.326677 0.092687 O\n0.049597 0.509366 0.315967 O\n0.024029 0.103848 0.783417 O\n0.893561 0.469803 0.178499 O\n0.348597 0.548106 0.190502 O\n0.530197 0.106439 0.321501 O\n0.548106 0.348597 0.690502 O\n0.122092 0.706109 0.995619 O\n0.706109 0.122092 0.495619 O\n",
"nsites": 46,
"nelements": 4,
"elements": [
"Ca",
"Co",
"Si",
"O"
],
"chemical_system": "Ca-Co-O-Si",
"density": 3.4242720167208978,
"density_atomic": 0.0825670685197474,
"volume": 557.1228435825873,
"volume_molar": 7.293635184056095,
"formula_full": "Ca6 Co4 Si8 O28",
"formula_reduced": "Ca3Co2(Si2O7)2",
"formula_anonymous": "A2B3C4D14",
"energy": -356.42879102,
"energy_per_atom": -7.748451978695653,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -330.64079102,
"band_gap": 1.2255000000000005,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0000509,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:04.793000Z",
"spacegroup": 15
},
{
"id": "mp-1219192",
"created_at": "2022-09-04T14:40:43.124167Z",
"structure_string": "Sm1 Er1 Ti2 Fe16 Co6\n1.0\n0.000000 0.000000 4.711358\n-4.228156 4.228286 -2.355679\n-8.444487 -8.445033 0.000000\nSm Er Ti Fe Co\n1 1 2 16 6\ndirect\n0.502629 0.005258 0.502827 Sm\n0.003126 0.006252 0.002763 Er\n0.312096 0.624192 0.310811 Ti\n0.812025 0.624049 0.813403 Ti\n0.390044 0.780088 0.108626 Fe\n0.888272 0.776544 0.612106 Fe\n0.111176 0.222352 0.387357 Fe\n0.609387 0.218773 0.890866 Fe\n0.886455 0.772911 0.385739 Fe\n0.388201 0.776402 0.889037 Fe\n0.616063 0.232126 0.115249 Fe\n0.117984 0.235967 0.618783 Fe\n0.251654 0.002905 0.248569 Fe\n0.752367 0.002700 0.751612 Fe\n0.751251 0.002905 0.248569 Fe\n0.250333 0.002700 0.751612 Fe\n0.499538 0.500320 0.501479 Fe\n0.999521 0.500085 0.001480 Fe\n0.000782 0.500320 0.501479 Fe\n0.500564 0.500085 0.001480 Fe\n0.681483 0.362967 0.320795 Co\n0.180519 0.361037 0.823503 Co\n0.822698 0.645396 0.179503 Co\n0.321729 0.643459 0.682459 Co\n0.174655 0.349310 0.173726 Co\n0.675448 0.350897 0.676165 Co\n",
"nsites": 26,
"nelements": 5,
"elements": [
"Sm",
"Er",
"Ti",
"Fe",
"Co"
],
"chemical_system": "Co-Er-Fe-Sm-Ti",
"density": 8.195200942981947,
"density_atomic": 0.0772773562929759,
"volume": 336.4504331828865,
"volume_molar": 7.792891797655067,
"formula_full": "Sm1 Er1 Ti2 Fe16 Co6",
"formula_reduced": "SmErTi2(Fe8Co3)2",
"formula_anonymous": "ABC2D6E16",
"energy": -205.64821257,
"energy_per_atom": -7.909546637307693,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -205.64821257,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 39.9775268,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:07.647000Z",
"spacegroup": 8
},
{
"id": "mp-28948",
"created_at": "2022-09-04T14:40:43.125095Z",
"structure_string": "Cs4 V8 O18\n1.0\n5.854623 0.005709 0.000027\n0.005710 5.854417 -0.000096\n2.930238 2.929805 15.622874\nCs V O\n4 8 18\ndirect\n0.374913 0.857258 0.749900 Cs\n0.875187 0.392859 0.749885 Cs\n0.142851 0.125175 0.249885 Cs\n0.607255 0.624928 0.249898 Cs\n0.119039 0.686538 0.047376 V\n0.915568 0.563527 0.452695 V\n0.436458 0.368907 0.547310 V\n0.313574 0.165691 0.952610 V\n0.631745 0.983722 0.452662 V\n0.833694 0.266135 0.047309 V\n0.016161 0.083779 0.547320 V\n0.733755 0.881775 0.952608 V\n0.750014 0.249980 0.499979 O\n0.000027 0.000027 0.999971 O\n0.613580 0.085949 0.350738 O\n0.137806 0.686509 0.149249 O\n0.035734 0.563242 0.350767 O\n0.712891 0.164284 0.149252 O\n0.914314 0.962900 0.649221 O\n0.835983 0.863584 0.850694 O\n0.436513 0.387793 0.649166 O\n0.313235 0.285811 0.850718 O\n0.354321 0.052319 0.531676 O\n0.396142 0.832697 0.968501 O\n0.113956 0.415954 0.531698 O\n0.635383 0.198849 0.968503 O\n0.948862 0.885337 0.468523 O\n0.802388 0.604327 0.031678 O\n0.582656 0.646137 0.468508 O\n0.165996 0.364004 0.031701 O\n",
"nsites": 30,
"nelements": 3,
"elements": [
"Cs",
"V",
"O"
],
"chemical_system": "Cs-O-V",
"density": 3.805399096343147,
"density_atomic": 0.05602439700706339,
"volume": 535.480997612838,
"volume_molar": 10.749139806432447,
"formula_full": "Cs4 V8 O18",
"formula_reduced": "Cs2V4O9",
"formula_anonymous": "A2B4C9",
"energy": -239.4933966,
"energy_per_atom": -7.983113220000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -213.5273966,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:11.302000Z",
"spacegroup": 122
},
{
"id": "mp-1337071",
"created_at": "2022-09-04T14:40:43.129003Z",
"structure_string": "Al2 Si6 Ag2 O16\n1.0\n7.279589 0.000000 0.000000\n-1.390901 7.432535 0.000000\n-2.271061 -3.826843 6.483046\nAl Si Ag O\n2 6 2 16\ndirect\n0.967589 0.349740 0.821427 Al\n0.032411 0.650260 0.178573 Al\n0.482753 0.230919 0.196055 Si\n0.517247 0.769081 0.803945 Si\n0.587624 0.644185 0.174606 Si\n0.412376 0.355815 0.825394 Si\n0.211807 0.773802 0.424004 Si\n0.788193 0.226198 0.575996 Si\n0.130294 0.995525 0.741007 Ag\n0.869706 0.004475 0.258993 Ag\n0.168419 0.278809 0.860843 O\n0.831581 0.721191 0.139157 O\n0.616148 0.737830 0.950540 O\n0.383852 0.262170 0.049460 O\n0.736043 0.248813 0.075157 O\n0.263957 0.751187 0.924843 O\n0.307505 0.003703 0.403489 O\n0.692495 0.996297 0.596511 O\n0.433806 0.726269 0.317886 O\n0.566194 0.273731 0.682114 O\n0.910397 0.213342 0.701662 O\n0.089603 0.786658 0.298338 O\n0.466542 0.392278 0.287256 O\n0.533458 0.607722 0.712744 O\n0.050663 0.612546 0.667529 O\n0.949337 0.387454 0.332471 O\n",
"nsites": 26,
"nelements": 4,
"elements": [
"Al",
"Si",
"Ag",
"O"
],
"chemical_system": "Ag-Al-O-Si",
"density": 3.2863406636487267,
"density_atomic": 0.07412256196058546,
"volume": 350.77039044907076,
"volume_molar": 8.124571791247938,
"formula_full": "Al2 Si6 Ag2 O16",
"formula_reduced": "AlSi3AgO8",
"formula_anonymous": "ABC3D8",
"energy": -11.86092669,
"energy_per_atom": -0.45618948807692306,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -4.42092669,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.1152192,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:09.858000Z",
"spacegroup": 2
},
{
"id": "mp-1018648",
"created_at": "2022-09-04T14:40:43.132240Z",
"structure_string": "Au2 N4\n1.0\n2.947943 0.000000 0.000000\n0.000000 5.052980 0.000000\n0.000000 0.000000 6.166826\nAu N\n2 4\ndirect\n0.500000 0.500000 0.500000 Au\n0.000000 0.000000 0.000000 Au\n0.500000 0.082516 0.566221 N\n0.500000 0.917484 0.433779 N\n0.000000 0.417484 0.066221 N\n0.000000 0.582516 0.933779 N\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Au",
"N"
],
"chemical_system": "Au-N",
"density": 8.133820606952158,
"density_atomic": 0.06531649841490823,
"volume": 91.86040503712188,
"volume_molar": 9.219938156736017,
"formula_full": "Au2 N4",
"formula_reduced": "AuN2",
"formula_anonymous": "AB2",
"energy": -37.30966279,
"energy_per_atom": -6.2182771316666665,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -35.86566279,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0102286,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:08.566000Z",
"spacegroup": 58
},
{
"id": "mp-849751",
"created_at": "2022-09-04T14:40:43.135494Z",
"structure_string": "Cs4 Co4 H96 S8 O80\n1.0\n12.345220 0.000000 0.000000\n0.000000 12.345220 0.000000\n0.000000 0.000000 12.345220\nCs Co H S O\n4 4 96 8 80\ndirect\n0.000000 0.000000 0.500000 Cs\n0.000000 0.500000 0.000000 Cs\n0.500000 0.500000 0.500000 Cs\n0.500000 0.000000 0.000000 Cs\n0.000000 0.000000 0.000000 Co\n0.000000 0.500000 0.500000 Co\n0.500000 0.000000 0.500000 Co\n0.500000 0.500000 0.000000 Co\n0.997255 0.207326 0.282004 H\n0.997255 0.292674 0.782004 H\n0.019869 0.057301 0.201074 H\n0.019869 0.442699 0.701074 H\n0.030628 0.573677 0.687110 H\n0.030628 0.926323 0.187110 H\n0.057301 0.201074 0.019869 H\n0.057301 0.298926 0.519869 H\n0.073677 0.687110 0.469372 H\n0.073677 0.812890 0.969372 H\n0.120001 0.176354 0.284534 H\n0.120001 0.323646 0.784534 H\n0.176354 0.284534 0.120001 H\n0.176354 0.215466 0.620001 H\n0.187110 0.030628 0.926323 H\n0.187110 0.469372 0.426323 H\n0.207326 0.282004 0.997255 H\n0.207326 0.217996 0.497255 H\n0.201074 0.019869 0.057301 H\n0.201074 0.480131 0.557301 H\n0.217996 0.497255 0.207326 H\n0.217996 0.002745 0.707326 H\n0.215466 0.620001 0.176354 H\n0.215466 0.879999 0.676354 H\n0.284534 0.120001 0.176354 H\n0.284534 0.379999 0.676354 H\n0.282004 0.997255 0.207326 H\n0.282004 0.502745 0.707326 H\n0.298926 0.519869 0.057301 H\n0.298926 0.980131 0.557301 H\n0.292674 0.782004 0.997255 H\n0.292674 0.717996 0.497255 H\n0.312890 0.530628 0.926323 H\n0.312890 0.969372 0.426323 H\n0.323646 0.784534 0.120001 H\n0.323646 0.715466 0.620001 H\n0.379999 0.676354 0.284534 H\n0.379999 0.823646 0.784534 H\n0.426323 0.187110 0.469372 H\n0.426323 0.312890 0.969372 H\n0.442699 0.798926 0.519869 H\n0.442699 0.701074 0.019869 H\n0.469372 0.426323 0.187110 H\n0.469372 0.073677 0.687110 H\n0.480131 0.557301 0.201074 H\n0.480131 0.942699 0.701074 H\n0.502745 0.707326 0.282004 H\n0.502745 0.792674 0.782004 H\n0.497255 0.207326 0.217996 H\n0.497255 0.292674 0.717996 H\n0.519869 0.057301 0.298926 H\n0.519869 0.442699 0.798926 H\n0.530628 0.926323 0.312890 H\n0.530628 0.573677 0.812890 H\n0.557301 0.201074 0.480131 H\n0.557301 0.298926 0.980131 H\n0.573677 0.687110 0.030628 H\n0.573677 0.812890 0.530628 H\n0.620001 0.176354 0.215466 H\n0.620001 0.323646 0.715466 H\n0.676354 0.215466 0.879999 H\n0.676354 0.284534 0.379999 H\n0.687110 0.030628 0.573677 H\n0.687110 0.469372 0.073677 H\n0.707326 0.217996 0.002745 H\n0.707326 0.282004 0.502745 H\n0.701074 0.480131 0.942699 H\n0.701074 0.019869 0.442699 H\n0.717996 0.002745 0.792674 H\n0.717996 0.497255 0.292674 H\n0.715466 0.620001 0.323646 H\n0.715466 0.879999 0.823646 H\n0.784534 0.120001 0.323646 H\n0.784534 0.379999 0.823646 H\n0.782004 0.997255 0.292674 H\n0.782004 0.502745 0.792674 H\n0.798926 0.980131 0.942699 H\n0.798926 0.519869 0.442699 H\n0.792674 0.717996 0.002745 H\n0.792674 0.782004 0.502745 H\n0.812890 0.969372 0.073677 H\n0.812890 0.530628 0.573677 H\n0.823646 0.715466 0.879999 H\n0.823646 0.784534 0.379999 H\n0.879999 0.676354 0.215466 H\n0.879999 0.823646 0.715466 H\n0.926323 0.187110 0.030628 H\n0.926323 0.312890 0.530628 H\n0.942699 0.798926 0.980131 H\n0.942699 0.701074 0.480131 H\n0.969372 0.073677 0.812890 H\n0.969372 0.426323 0.312890 H\n0.980131 0.942699 0.798926 H\n0.980131 0.557301 0.298926 H\n0.002745 0.707326 0.217996 H\n0.002745 0.792674 0.717996 H\n0.183634 0.683634 0.816366 S\n0.183634 0.816366 0.316366 S\n0.316366 0.183634 0.816366 S\n0.316366 0.316366 0.316366 S\n0.683634 0.683634 0.683634 S\n0.683634 0.816366 0.183634 S\n0.816366 0.183634 0.683634 S\n0.816366 0.316366 0.183634 S\n0.996157 0.992809 0.155055 O\n0.996157 0.507191 0.655055 O\n0.007191 0.655055 0.503843 O\n0.007191 0.844945 0.003843 O\n0.046910 0.144786 0.291713 O\n0.046910 0.355214 0.791713 O\n0.073958 0.826019 0.266650 O\n0.073958 0.673981 0.766650 O\n0.144786 0.291713 0.046910 O\n0.144786 0.208287 0.546910 O\n0.155055 0.996157 0.992809 O\n0.155055 0.503843 0.492809 O\n0.173981 0.766650 0.426042 O\n0.173981 0.733350 0.926042 O\n0.208287 0.546910 0.144786 O\n0.208287 0.953090 0.644786 O\n0.233350 0.573958 0.826019 O\n0.233350 0.926042 0.326019 O\n0.245837 0.245837 0.245837 O\n0.245837 0.254163 0.745837 O\n0.254163 0.745837 0.245837 O\n0.254163 0.754163 0.745837 O\n0.266650 0.073958 0.826019 O\n0.266650 0.426042 0.326019 O\n0.291713 0.046910 0.144786 O\n0.291713 0.453090 0.644786 O\n0.326019 0.266650 0.426042 O\n0.326019 0.233350 0.926042 O\n0.344945 0.496157 0.992809 O\n0.344945 0.003843 0.492809 O\n0.355214 0.708287 0.546910 O\n0.355214 0.791713 0.046910 O\n0.426042 0.326019 0.266650 O\n0.426042 0.173981 0.766650 O\n0.453090 0.644786 0.291713 O\n0.453090 0.855214 0.791713 O\n0.492809 0.155055 0.503843 O\n0.492809 0.344945 0.003843 O\n0.503843 0.492809 0.155055 O\n0.503843 0.007191 0.655055 O\n0.496157 0.992809 0.344945 O\n0.496157 0.507191 0.844945 O\n0.507191 0.655055 0.996157 O\n0.507191 0.844945 0.496157 O\n0.546910 0.144786 0.208287 O\n0.546910 0.355214 0.708287 O\n0.573958 0.826019 0.233350 O\n0.573958 0.673981 0.733350 O\n0.644786 0.208287 0.953090 O\n0.644786 0.291713 0.453090 O\n0.655055 0.996157 0.507191 O\n0.655055 0.503843 0.007191 O\n0.673981 0.733350 0.573958 O\n0.673981 0.766650 0.073958 O\n0.708287 0.953090 0.855214 O\n0.708287 0.546910 0.355214 O\n0.733350 0.573958 0.673981 O\n0.733350 0.926042 0.173981 O\n0.745837 0.245837 0.254163 O\n0.745837 0.254163 0.754163 O\n0.754163 0.745837 0.254163 O\n0.754163 0.754163 0.754163 O\n0.766650 0.073958 0.673981 O\n0.766650 0.426042 0.173981 O\n0.791713 0.046910 0.355214 O\n0.791713 0.453090 0.855214 O\n0.826019 0.233350 0.573958 O\n0.826019 0.266650 0.073958 O\n0.844945 0.496157 0.507191 O\n0.844945 0.003843 0.007191 O\n0.855214 0.708287 0.953090 O\n0.855214 0.791713 0.453090 O\n0.926042 0.173981 0.733350 O\n0.926042 0.326019 0.233350 O\n0.953090 0.644786 0.208287 O\n0.953090 0.855214 0.708287 O\n0.992809 0.155055 0.996157 O\n0.992809 0.344945 0.496157 O\n0.003843 0.007191 0.844945 O\n0.003843 0.492809 0.344945 O\n",
"nsites": 192,
"nelements": 5,
"elements": [
"Cs",
"Co",
"H",
"S",
"O"
],
"chemical_system": "Co-Cs-H-O-S",
"density": 2.1187044402521082,
"density_atomic": 0.10204805401675118,
"volume": 1881.4665487740042,
"volume_molar": 5.901279370806488,
"formula_full": "Cs4 Co4 H96 S8 O80",
"formula_reduced": "CsCoH24(SO10)2",
"formula_anonymous": "ABC2D20E24",
"energy": -1054.45479605,
"energy_per_atom": -5.491952062760416,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -992.94279605,
"band_gap": 2.1475,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 15.9835633,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:08.281000Z",
"spacegroup": 205
},
{
"id": "mp-1298569",
"created_at": "2022-09-04T14:40:43.139331Z",
"structure_string": "K2 Mn2 Sn6 O16\n1.0\n-0.121435 -0.036326 -6.469576\n-5.308945 -5.305800 1.485945\n-5.267181 5.194859 -1.686763\nK Mn Sn O\n2 2 6 16\ndirect\n0.254458 0.987558 0.979523 K\n0.754514 0.987538 0.979355 K\n0.323400 0.817685 0.513631 Mn\n0.823222 0.817559 0.513588 Mn\n0.176778 0.171101 0.486358 Sn\n0.676807 0.171115 0.486343 Sn\n0.919894 0.493271 0.810492 Sn\n0.419862 0.493250 0.810491 Sn\n0.571443 0.521758 0.194121 Sn\n0.071462 0.521782 0.194123 Sn\n0.228246 0.627776 0.703047 O\n0.728250 0.627771 0.703043 O\n0.264900 0.373434 0.294332 O\n0.764915 0.373442 0.294329 O\n0.918994 0.290899 0.624365 O\n0.419003 0.290897 0.624356 O\n0.562620 0.710018 0.384177 O\n0.062623 0.710029 0.384190 O\n0.933844 0.043500 0.354786 O\n0.433845 0.043516 0.354777 O\n0.605512 0.949574 0.651161 O\n0.105639 0.949851 0.651371 O\n0.386945 0.649576 0.050516 O\n0.886913 0.649586 0.050482 O\n0.102954 0.363756 0.953524 O\n0.602959 0.363754 0.953518 O\n",
"nsites": 26,
"nelements": 4,
"elements": [
"K",
"Mn",
"Sn",
"O"
],
"chemical_system": "K-Mn-O-Sn",
"density": 5.338280705320738,
"density_atomic": 0.07228471271887539,
"volume": 359.6887781946007,
"volume_molar": 8.33114020030886,
"formula_full": "K2 Mn2 Sn6 O16",
"formula_reduced": "KMnSn3O8",
"formula_anonymous": "ABC3D8",
"energy": -177.90929183,
"energy_per_atom": -6.842665070384616,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -163.58129183,
"band_gap": 0.8738999999999999,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 1.04e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:07.182000Z",
"spacegroup": 1
}
]
}