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&page=124",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-formation_energy&page=122",
"results": [
{
"id": "mp-982015",
"created_at": "2022-09-04T14:42:08.339580Z",
"structure_string": "La1 Dy1 Mg2\n1.0\n0.000000 3.874312 3.874312\n3.874312 0.000000 3.874312\n3.874312 3.874312 0.000000\nLa Dy Mg\n1 1 2\ndirect\n0.000000 0.000000 0.000000 La\n0.500000 0.500000 0.500000 Dy\n0.250000 0.250000 0.250000 Mg\n0.750000 0.750000 0.750000 Mg\n",
"nsites": 4,
"nelements": 3,
"elements": [
"La",
"Dy",
"Mg"
],
"chemical_system": "Dy-La-Mg",
"density": 4.997152076957524,
"density_atomic": 0.03439111216080164,
"volume": 116.30912025459669,
"volume_molar": 17.51074734612371,
"formula_full": "La1 Dy1 Mg2",
"formula_reduced": "LaDyMg2",
"formula_anonymous": "ABC2",
"energy": -13.07547485,
"energy_per_atom": -3.2688687125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -13.07547485,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0418714,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:34.409000Z",
"spacegroup": 225
},
{
"id": "mp-1044720",
"created_at": "2022-09-04T14:42:08.341969Z",
"structure_string": "Ca4 Cr4 O8\n1.0\n1.549324 9.123588 0.000000\n-1.549324 9.123588 0.000000\n0.000000 3.879687 8.698338\nCa Cr O\n4 4 8\ndirect\n0.672323 0.672323 0.292230 Ca\n0.327677 0.327677 0.707770 Ca\n0.985907 0.985907 0.300652 Ca\n0.014093 0.014093 0.699348 Ca\n0.353892 0.353892 0.003205 Cr\n0.811680 0.811680 0.362161 Cr\n0.188320 0.188320 0.637839 Cr\n0.646108 0.646108 0.996795 Cr\n0.184194 0.184194 0.849892 O\n0.609613 0.609613 0.662479 O\n0.390387 0.390387 0.337521 O\n0.815806 0.815806 0.150108 O\n0.876292 0.876292 0.836605 O\n0.228411 0.228411 0.404635 O\n0.123708 0.123708 0.163395 O\n0.771589 0.771589 0.595365 O\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Ca",
"Cr",
"O"
],
"chemical_system": "Ca-Cr-O",
"density": 3.3512886306804814,
"density_atomic": 0.06506475424792992,
"volume": 245.90886701933638,
"volume_molar": 9.255611320766034,
"formula_full": "Ca4 Cr4 O8",
"formula_reduced": "CaCrO2",
"formula_anonymous": "ABC2",
"energy": -123.96642501,
"energy_per_atom": -7.747901563125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -110.47442501,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 13.5160205,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:34.337000Z",
"spacegroup": 12
},
{
"id": "mp-1210461",
"created_at": "2022-09-04T14:42:08.358770Z",
"structure_string": "Rb18 Nd6 Cl36 O12\n1.0\n6.141260 -10.636974 0.000000\n6.141260 10.636974 0.000000\n0.000000 0.000000 16.823373\nRb Nd Cl O\n18 6 36 12\ndirect\n0.666667 0.333333 0.892715 Rb\n0.333333 0.666667 0.107285 Rb\n0.333333 0.666667 0.392715 Rb\n0.666667 0.333333 0.607285 Rb\n0.554615 0.934288 0.884226 Rb\n0.445385 0.065712 0.115774 Rb\n0.379672 0.445385 0.884226 Rb\n0.445385 0.065712 0.384226 Rb\n0.620328 0.554615 0.115774 Rb\n0.554615 0.934288 0.615774 Rb\n0.065712 0.620328 0.884226 Rb\n0.620328 0.554615 0.384226 Rb\n0.934288 0.379672 0.115774 Rb\n0.379672 0.445385 0.615774 Rb\n0.934288 0.379672 0.384226 Rb\n0.065712 0.620328 0.615774 Rb\n0.000000 0.000000 0.000000 Rb\n0.000000 0.000000 0.500000 Rb\n0.965367 0.194380 0.750000 Nd\n0.034633 0.805620 0.250000 Nd\n0.229012 0.034633 0.750000 Nd\n0.770988 0.965367 0.250000 Nd\n0.805620 0.770988 0.750000 Nd\n0.194380 0.229012 0.250000 Nd\n0.824026 0.972012 0.847909 Cl\n0.175974 0.027988 0.152091 Cl\n0.147986 0.175974 0.847909 Cl\n0.175974 0.027988 0.347909 Cl\n0.852014 0.824026 0.152091 Cl\n0.824026 0.972012 0.652091 Cl\n0.027988 0.852014 0.847909 Cl\n0.852014 0.824026 0.347909 Cl\n0.972012 0.147986 0.152091 Cl\n0.147986 0.175974 0.652091 Cl\n0.972012 0.147986 0.347909 Cl\n0.027988 0.852014 0.652091 Cl\n0.576730 0.704448 0.969466 Cl\n0.423270 0.295552 0.030534 Cl\n0.127718 0.423270 0.969466 Cl\n0.423270 0.295552 0.469466 Cl\n0.872282 0.576730 0.030534 Cl\n0.576730 0.704448 0.530534 Cl\n0.295552 0.872282 0.969466 Cl\n0.872282 0.576730 0.469466 Cl\n0.704448 0.127718 0.030534 Cl\n0.127718 0.423270 0.530534 Cl\n0.704448 0.127718 0.469466 Cl\n0.295552 0.872282 0.530534 Cl\n0.727541 0.178718 0.750000 Cl\n0.272459 0.821282 0.250000 Cl\n0.451177 0.272459 0.750000 Cl\n0.548823 0.727541 0.250000 Cl\n0.821282 0.548823 0.750000 Cl\n0.178718 0.451177 0.250000 Cl\n0.538915 0.673504 0.750000 Cl\n0.461085 0.326496 0.250000 Cl\n0.134589 0.461085 0.750000 Cl\n0.865411 0.538915 0.250000 Cl\n0.326496 0.865411 0.750000 Cl\n0.673504 0.134589 0.250000 Cl\n0.973245 0.335888 0.856969 O\n0.026755 0.664112 0.143031 O\n0.362643 0.026755 0.856969 O\n0.026755 0.664112 0.356969 O\n0.637357 0.973245 0.143031 O\n0.973245 0.335888 0.643031 O\n0.664112 0.637357 0.856969 O\n0.637357 0.973245 0.356969 O\n0.335888 0.362643 0.143031 O\n0.362643 0.026755 0.643031 O\n0.335888 0.362643 0.356969 O\n0.664112 0.637357 0.643031 O\n",
"nsites": 72,
"nelements": 4,
"elements": [
"Rb",
"Nd",
"Cl",
"O"
],
"chemical_system": "Cl-Nd-O-Rb",
"density": 2.9253997543240713,
"density_atomic": 0.03275773345119455,
"volume": 2197.9542665023555,
"volume_molar": 18.38387496794408,
"formula_full": "Rb18 Nd6 Cl36 O12",
"formula_reduced": "Rb3Nd(Cl3O)2",
"formula_anonymous": "AB2C3D6",
"energy": -280.87188533999995,
"energy_per_atom": -3.9009984074999995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -272.62788534,
"band_gap": 1.2514,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 24.3851164,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:33.100000Z",
"spacegroup": 176
},
{
"id": "mp-759967",
"created_at": "2022-09-04T14:42:08.413848Z",
"structure_string": "K2 Li2 Mn2 P6 H2 O20\n1.0\n7.367615 0.000000 0.000000\n2.210946 7.107101 0.000000\n2.825923 2.463057 8.804843\nK Li Mn P H O\n2 2 2 6 2 20\ndirect\n0.426028 0.549290 0.193367 K\n0.586218 0.437246 0.789769 K\n0.354804 0.767003 0.483643 Li\n0.998412 0.122984 0.510964 Li\n0.006020 0.491515 0.003602 Mn\n0.503509 0.035854 0.504695 Mn\n0.248572 0.103373 0.221818 P\n0.167795 0.304639 0.691197 P\n0.164718 0.880908 0.799788 P\n0.839768 0.119666 0.198210 P\n0.812237 0.700164 0.306617 P\n0.751784 0.883923 0.788431 P\n0.985583 0.517198 0.481633 H\n0.526204 0.992071 0.981335 H\n0.014847 0.083039 0.279142 O\n0.996443 0.628381 0.380946 O\n0.245427 0.314453 0.129526 O\n0.177128 0.082270 0.814768 O\n0.274001 0.052927 0.387449 O\n0.158228 0.436193 0.785434 O\n0.357420 0.293055 0.569729 O\n0.150526 0.730098 0.949568 O\n0.372464 0.948835 0.141220 O\n0.655613 0.187989 0.305888 O\n0.329384 0.824184 0.671224 O\n0.616997 0.037571 0.877682 O\n0.871362 0.253780 0.041102 O\n0.626450 0.736549 0.426688 O\n0.813304 0.573705 0.211892 O\n0.716206 0.939561 0.630327 O\n0.848567 0.907279 0.186814 O\n0.757978 0.677533 0.886039 O\n0.989406 0.340904 0.622889 O\n0.967824 0.938266 0.737216 O\n",
"nsites": 34,
"nelements": 6,
"elements": [
"K",
"Li",
"Mn",
"P",
"H",
"O"
],
"chemical_system": "H-K-Li-Mn-O-P",
"density": 2.5564939192367913,
"density_atomic": 0.07374590165531826,
"volume": 461.04256964560494,
"volume_molar": 8.166068384582166,
"formula_full": "K2 Li2 Mn2 P6 H2 O20",
"formula_reduced": "KLiMnP3HO10",
"formula_anonymous": "ABCDE3F10",
"energy": -247.69629973,
"energy_per_atom": -7.28518528617647,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -230.62029973,
"band_gap": 3.4165,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.0003213,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:35.567000Z",
"spacegroup": 1
},
{
"id": "mp-1350084",
"created_at": "2022-09-04T14:42:08.420306Z",
"structure_string": "Y4 V12 O36\n1.0\n5.137465 0.000000 0.000000\n0.000000 8.163219 0.000000\n0.000000 0.052141 15.656461\nY V O\n4 12 36\ndirect\n0.757316 0.757981 0.161357 Y\n0.257033 0.240710 0.336499 Y\n0.742967 0.240710 0.836499 Y\n0.242684 0.757981 0.661357 Y\n0.243819 0.485179 0.837801 V\n0.235477 0.460310 0.501632 V\n0.255729 0.517751 0.163127 V\n0.764523 0.460310 0.001632 V\n0.744271 0.517751 0.663127 V\n0.756181 0.485179 0.337801 V\n0.279754 0.952911 0.836667 V\n0.250341 0.963551 0.494228 V\n0.234330 0.051503 0.159244 V\n0.749659 0.963551 0.994228 V\n0.765670 0.051503 0.659244 V\n0.720246 0.952911 0.336667 V\n0.529470 0.461937 0.915611 O\n0.511161 0.467996 0.585437 O\n0.419984 0.451117 0.257777 O\n0.012779 0.533047 0.914844 O\n0.031032 0.550103 0.584347 O\n0.919717 0.552972 0.242495 O\n0.080283 0.552972 0.742495 O\n0.987221 0.533047 0.414844 O\n0.968968 0.550103 0.084347 O\n0.580016 0.451117 0.757777 O\n0.470530 0.461937 0.415611 O\n0.488839 0.467996 0.085437 O\n0.075944 0.965436 0.744975 O\n0.992655 0.967185 0.413158 O\n0.977126 0.958185 0.085720 O\n0.576271 0.034319 0.758676 O\n0.485732 0.054131 0.417605 O\n0.486817 0.034933 0.087600 O\n0.514268 0.054131 0.917605 O\n0.513183 0.034933 0.587600 O\n0.423729 0.034319 0.258676 O\n0.007345 0.967185 0.913158 O\n0.022874 0.958185 0.585720 O\n0.924056 0.965436 0.244975 O\n0.363422 0.755842 0.831773 O\n0.343572 0.768629 0.504986 O\n0.313943 0.727344 0.169754 O\n0.847383 0.261836 0.993323 O\n0.855605 0.250419 0.669340 O\n0.814798 0.276121 0.331542 O\n0.185202 0.276121 0.831542 O\n0.152617 0.261836 0.493323 O\n0.144395 0.250419 0.169340 O\n0.686057 0.727344 0.669754 O\n0.636578 0.755842 0.331773 O\n0.656428 0.768629 0.004986 O\n",
"nsites": 52,
"nelements": 3,
"elements": [
"Y",
"V",
"O"
],
"chemical_system": "O-V-Y",
"density": 3.9019607434291537,
"density_atomic": 0.07919530198541368,
"volume": 656.6046052779425,
"volume_molar": 7.604164147400017,
"formula_full": "Y4 V12 O36",
"formula_reduced": "YV3O9",
"formula_anonymous": "AB3C9",
"energy": -447.08647047,
"energy_per_atom": -8.597816739807692,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -401.95447047,
"band_gap": 1.3534,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0007627,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:43.698000Z",
"spacegroup": 7
},
{
"id": "mp-1217352",
"created_at": "2022-09-04T14:42:08.556209Z",
"structure_string": "Th2 Si2 Pt2\n1.0\n4.260676 0.000000 0.000000\n0.000000 3.948542 0.000000\n2.130338 1.974270 7.677339\nTh Si Pt\n2 2 2\ndirect\n0.752442 0.252442 0.495115 Th\n0.997558 0.997558 0.004885 Th\n0.335093 0.835093 0.329815 Si\n0.414907 0.414907 0.170185 Si\n0.180416 0.680416 0.639168 Pt\n0.569584 0.569584 0.860832 Pt\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Th",
"Si",
"Pt"
],
"chemical_system": "Pt-Si-Th",
"density": 11.704761527225902,
"density_atomic": 0.04645422947515151,
"volume": 129.15939125003496,
"volume_molar": 12.963600576393716,
"formula_full": "Th2 Si2 Pt2",
"formula_reduced": "ThSiPt",
"formula_anonymous": "ABC",
"energy": -43.90643571,
"energy_per_atom": -7.317739284999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -43.90643571,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0019941,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:41.771000Z",
"spacegroup": 74
},
{
"id": "mp-1197136",
"created_at": "2022-09-04T14:42:08.359837Z",
"structure_string": "H24 C4 S8 N8\n1.0\n5.694416 0.000000 0.000000\n0.000000 8.368794 0.000000\n0.000000 0.000000 10.849664\nH C S N\n24 4 8 8\ndirect\n0.357176 0.266372 0.751756 H\n0.642824 0.733628 0.251756 H\n0.357176 0.233628 0.251756 H\n0.642824 0.766372 0.751756 H\n0.559267 0.301139 0.869789 H\n0.440733 0.698861 0.369789 H\n0.559267 0.198861 0.369789 H\n0.440733 0.801139 0.869789 H\n0.116489 0.804036 0.523030 H\n0.883511 0.195964 0.023030 H\n0.116489 0.695964 0.023030 H\n0.883511 0.304036 0.523030 H\n0.817021 0.794933 0.517397 H\n0.182979 0.205067 0.017397 H\n0.817021 0.705067 0.017397 H\n0.182979 0.294933 0.517397 H\n0.967849 0.647708 0.588763 H\n0.032151 0.352292 0.088763 H\n0.967849 0.852292 0.088763 H\n0.032151 0.147708 0.588763 H\n0.986561 0.663768 0.432362 H\n0.013439 0.336232 0.932362 H\n0.986561 0.836232 0.932362 H\n0.013439 0.163768 0.432362 H\n0.633724 0.413076 0.705396 C\n0.366276 0.586924 0.205396 C\n0.633724 0.086924 0.205396 C\n0.366276 0.913076 0.705396 C\n0.537901 0.442359 0.556890 S\n0.462099 0.557641 0.056890 S\n0.537901 0.057641 0.056890 S\n0.462099 0.942359 0.556890 S\n0.890916 0.495951 0.759259 S\n0.109084 0.504049 0.259259 S\n0.890916 0.004049 0.259259 S\n0.109084 0.995951 0.759259 S\n0.507310 0.320798 0.781127 N\n0.492690 0.679202 0.281127 N\n0.507310 0.179202 0.281127 N\n0.492690 0.820798 0.781127 N\n0.971865 0.727970 0.514400 N\n0.028135 0.272030 0.014400 N\n0.971865 0.772030 0.014400 N\n0.028135 0.227970 0.514400 N\n",
"nsites": 44,
"nelements": 4,
"elements": [
"H",
"C",
"S",
"N"
],
"chemical_system": "C-H-N-S",
"density": 1.415693320638229,
"density_atomic": 0.08509897301171111,
"volume": 517.0450176166618,
"volume_molar": 7.07663153487322,
"formula_full": "H24 C4 S8 N8",
"formula_reduced": "H6C(SN)2",
"formula_anonymous": "AB2C2D6",
"energy": -235.35055176,
"energy_per_atom": -5.348876176363636,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -228.43855176,
"band_gap": 2.7177,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0016663,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:39.757000Z",
"spacegroup": 29
},
{
"id": "mp-1100568",
"created_at": "2022-09-04T14:42:08.364885Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n2.887899 0.000000 0.000000\n0.000000 5.198861 0.000000\n0.000000 2.273265 19.298267\nLi Mn Co O\n9 2 5 16\ndirect\n0.500000 0.868249 0.875388 Li\n0.500000 0.616164 0.617806 Li\n0.500000 0.383961 0.378678 Li\n0.500000 0.136422 0.128277 Li\n0.000000 0.382241 0.874258 Li\n0.000000 0.119157 0.620944 Li\n0.000000 0.873948 0.376090 Li\n0.000000 0.622180 0.127399 Li\n0.500000 0.998515 0.499438 Li\n0.000000 0.002762 0.000482 Mn\n0.000000 0.748047 0.747052 Mn\n0.000000 0.499174 0.499674 Co\n0.000000 0.250386 0.252680 Co\n0.500000 0.500912 0.000365 Co\n0.500000 0.246425 0.749502 Co\n0.500000 0.750511 0.250968 Co\n0.500000 0.176380 0.943561 O\n0.500000 0.912941 0.688965 O\n0.500000 0.668463 0.445092 O\n0.500000 0.436967 0.193688 O\n0.000000 0.669141 0.939551 O\n0.000000 0.403693 0.693182 O\n0.000000 0.240262 0.447178 O\n0.000000 0.938414 0.193878 O\n0.500000 0.586113 0.805600 O\n0.500000 0.331021 0.555045 O\n0.500000 0.062069 0.311443 O\n0.500000 0.824723 0.056518 O\n0.000000 0.087140 0.806160 O\n0.000000 0.761239 0.553117 O\n0.000000 0.567959 0.307918 O\n0.000000 0.334420 0.060104 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.143618444927318,
"density_atomic": 0.11044383060422372,
"volume": 289.7400409324106,
"volume_molar": 5.452672844697307,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -206.38774481,
"energy_per_atom": -6.4496170253125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -183.86974481,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 22.4875291,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:38.988000Z",
"spacegroup": 6
},
{
"id": "mp-756805",
"created_at": "2022-09-04T14:42:08.370341Z",
"structure_string": "V3 Ni1 O8\n1.0\n5.392429 0.000000 0.000000\n0.013414 5.651705 0.000000\n0.091960 0.136154 7.096578\nV Ni O\n3 1 8\ndirect\n0.008464 0.923821 0.877986 V\n0.500020 0.576505 0.371817 V\n0.997459 0.427555 0.628668 V\n0.497528 0.085575 0.124363 Ni\n0.315826 0.946824 0.919166 O\n0.435570 0.866401 0.333664 O\n0.924547 0.622951 0.819264 O\n0.822630 0.534693 0.429110 O\n0.323521 0.462975 0.571060 O\n0.437750 0.418483 0.177329 O\n0.939645 0.117957 0.679899 O\n0.845440 0.016260 0.067678 O\n",
"nsites": 12,
"nelements": 3,
"elements": [
"V",
"Ni",
"O"
],
"chemical_system": "Ni-O-V",
"density": 2.6067100856298926,
"density_atomic": 0.05548407432266885,
"volume": 216.27827708206388,
"volume_molar": 10.853818565987256,
"formula_full": "V3 Ni1 O8",
"formula_reduced": "V3NiO8",
"formula_anonymous": "AB3C8",
"energy": -96.68361745,
"energy_per_atom": -8.056968120833334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -83.54661745,
"band_gap": 0.8872,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.8242849,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:42.791000Z",
"spacegroup": 1
},
{
"id": "mp-1200595",
"created_at": "2022-09-04T14:42:08.372505Z",
"structure_string": "V8 Cd18 O38\n1.0\n8.745660 0.000000 0.000000\n-2.780366 8.317395 0.000000\n-2.852459 -2.305795 12.642487\nV Cd O\n8 18 38\ndirect\n0.473724 0.231713 0.352005 V\n0.530185 0.778096 0.646281 V\n0.010393 0.258308 0.567901 V\n0.993692 0.762118 0.434690 V\n0.369422 0.005021 0.845149 V\n0.628422 0.985149 0.142438 V\n0.081781 0.377221 0.114699 V\n0.935784 0.620774 0.880184 V\n0.206021 0.026645 0.082098 Cd\n0.794163 0.974763 0.917378 Cd\n0.862316 0.725399 0.121923 Cd\n0.153067 0.274191 0.877559 Cd\n0.268831 0.802391 0.267712 Cd\n0.736540 0.223323 0.738875 Cd\n0.047541 0.103138 0.318606 Cd\n0.946922 0.914302 0.680700 Cd\n0.252137 0.505994 0.423734 Cd\n0.736027 0.503606 0.566410 Cd\n0.599278 0.345607 0.998672 Cd\n0.372606 0.660918 0.990345 Cd\n0.650687 0.897661 0.427343 Cd\n0.350515 0.122606 0.574665 Cd\n0.518677 0.546420 0.246397 Cd\n0.491643 0.472931 0.761218 Cd\n0.833414 0.396945 0.263571 Cd\n0.145228 0.635074 0.702985 Cd\n0.674460 0.386044 0.389384 O\n0.327610 0.627177 0.603598 O\n0.343477 0.287199 0.421480 O\n0.658900 0.729598 0.572300 O\n0.396523 0.231518 0.220286 O\n0.610932 0.764291 0.776388 O\n0.478435 0.042578 0.379801 O\n0.527712 0.969889 0.627955 O\n0.932943 0.388024 0.637672 O\n0.059909 0.631460 0.357296 O\n0.017931 0.304763 0.442807 O\n0.987137 0.709204 0.559924 O\n0.205719 0.285424 0.645644 O\n0.798129 0.744999 0.366702 O\n0.876536 0.055992 0.551614 O\n0.129222 0.963769 0.450669 O\n0.422794 0.678740 0.349404 O\n0.574429 0.336736 0.648188 O\n0.092802 0.920080 0.207665 O\n0.909862 0.096784 0.795308 O\n0.410541 0.883203 0.126609 O\n0.584996 0.113724 0.866867 O\n0.068263 0.331452 0.242022 O\n0.924689 0.686574 0.757329 O\n0.748167 0.997106 0.267458 O\n0.247341 0.008533 0.723382 O\n0.036575 0.191351 0.026543 O\n0.971208 0.795049 0.974807 O\n0.682710 0.864818 0.047468 O\n0.305881 0.099255 0.944602 O\n0.945512 0.476286 0.079970 O\n0.088901 0.530507 0.893445 O\n0.673108 0.181464 0.117856 O\n0.333146 0.799133 0.852154 O\n0.280680 0.510907 0.116777 O\n0.745668 0.470489 0.872828 O\n0.682667 0.516400 0.153726 O\n0.406642 0.445679 0.904780 O\n",
"nsites": 64,
"nelements": 3,
"elements": [
"V",
"Cd",
"O"
],
"chemical_system": "Cd-O-V",
"density": 5.487241865272651,
"density_atomic": 0.06959331782584262,
"volume": 919.6285218095234,
"volume_molar": 8.653331883199499,
"formula_full": "V8 Cd18 O38",
"formula_reduced": "V4Cd9O19",
"formula_anonymous": "A4B9C19",
"energy": -396.21972697,
"energy_per_atom": -6.19093323390625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -356.51372697,
"band_gap": 2.0442,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 4.6e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:40.006000Z",
"spacegroup": 1
},
{
"id": "mp-1022712",
"created_at": "2022-09-04T14:42:08.380191Z",
"structure_string": "Cs1 Mg6 Zn1\n1.0\n2.976435 -9.196142 0.000000\n2.976435 9.196142 0.000000\n0.000000 0.000000 5.226205\nCs Mg Zn\n1 6 1\ndirect\n0.290914 0.709086 0.500000 Cs\n0.314562 0.182389 0.500000 Mg\n0.817611 0.685438 0.500000 Mg\n0.200981 0.286330 0.000000 Mg\n0.713670 0.799019 0.000000 Mg\n0.616970 0.383030 0.000000 Mg\n0.108972 0.891028 0.000000 Mg\n0.936323 0.063677 0.500000 Zn\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Cs",
"Mg",
"Zn"
],
"chemical_system": "Cs-Mg-Zn",
"density": 1.9974290494661573,
"density_atomic": 0.027962209082249855,
"volume": 286.1004284914787,
"volume_molar": 21.53671314839999,
"formula_full": "Cs1 Mg6 Zn1",
"formula_reduced": "CsMg6Zn",
"formula_anonymous": "ABC6",
"energy": -10.33585047,
"energy_per_atom": -1.29198130875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -10.33585047,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0024166,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:38.548000Z",
"spacegroup": 38
},
{
"id": "mp-1517397",
"created_at": "2022-09-04T14:42:08.387654Z",
"structure_string": "Sr8 Sm4 W4 O24\n1.0\n8.456251 -0.000000 0.000000\n-0.000000 8.456251 0.000000\n0.000000 0.000000 8.456251\nSr Sm W O\n8 4 4 24\ndirect\n0.500000 0.500000 0.500000 Sr\n0.000000 0.000000 -0.000000 Sr\n0.000000 0.000000 0.500000 Sr\n0.000000 0.500000 -0.000000 Sr\n0.500000 0.000000 0.000000 Sr\n0.500000 0.500000 -0.000000 Sr\n0.500000 0.000000 0.500000 Sr\n0.000000 0.500000 0.500000 Sr\n0.750000 0.750000 0.750000 Sm\n0.750000 0.250000 0.250000 Sm\n0.250000 0.750000 0.250000 Sm\n0.250000 0.250000 0.750000 Sm\n0.250000 0.250000 0.250000 W\n0.250000 0.750000 0.750000 W\n0.750000 0.250000 0.750000 W\n0.750000 0.750000 0.250000 W\n0.213904 0.289493 0.482701 O\n0.213904 0.710507 0.517299 O\n0.786096 0.289493 0.517299 O\n0.786096 0.710507 0.482701 O\n0.289493 0.482701 0.213904 O\n0.710507 0.517299 0.213904 O\n0.289493 0.517299 0.786096 O\n0.710507 0.482701 0.786096 O\n0.482701 0.213904 0.289493 O\n0.517299 0.213904 0.710507 O\n0.517299 0.786096 0.289493 O\n0.482701 0.786096 0.710507 O\n0.286096 0.210507 0.017299 O\n0.286096 0.789493 0.982701 O\n0.713904 0.210507 0.982701 O\n0.713904 0.789493 0.017299 O\n0.210507 0.017299 0.286096 O\n0.789493 0.982701 0.286096 O\n0.210507 0.982701 0.713904 O\n0.789493 0.017299 0.713904 O\n0.017299 0.286096 0.210507 O\n0.982701 0.286096 0.789493 O\n0.982701 0.713904 0.210507 O\n0.017299 0.713904 0.789493 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Sr",
"Sm",
"W",
"O"
],
"chemical_system": "O-Sm-Sr-W",
"density": 6.650342628523104,
"density_atomic": 0.06614947404060063,
"volume": 604.6911268780332,
"volume_molar": 9.10383770595634,
"formula_full": "Sr8 Sm4 W4 O24",
"formula_reduced": "Sr2SmWO6",
"formula_anonymous": "ABC2D6",
"energy": -326.15869715,
"energy_per_atom": -8.15396742875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -291.91869715,
"band_gap": 2.0057000000000005,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0000002,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:33.677000Z",
"spacegroup": 201
}
]
}