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=10381",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=formation_energy_per_atom&page=10379",
"results": [
{
"id": "mp-1523034",
"created_at": "2022-09-04T14:40:15.088057Z",
"structure_string": "Ca1 Eu1 Al1 Bi1 O6\n1.0\n-0.000000 -4.047263 -4.047263\n4.047263 -0.000000 -4.047263\n4.047263 -4.047263 0.000000\nCa Eu Al Bi O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ca\n0.250000 0.250000 0.250000 Eu\n0.000000 0.000000 -0.000000 Al\n0.500000 0.500000 0.500000 Bi\n0.762093 0.237907 0.237907 O\n0.237907 0.762093 0.762093 O\n0.762093 0.237907 0.762093 O\n0.237907 0.762093 0.237907 O\n0.762093 0.762093 0.237907 O\n0.237907 0.237907 0.762093 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Ca",
"Eu",
"Al",
"Bi",
"O"
],
"chemical_system": "Al-Bi-Ca-Eu-O",
"density": 6.562455769020653,
"density_atomic": 0.0754198603984904,
"volume": 132.59107013940005,
"volume_molar": 7.9848208789849995,
"formula_full": "Ca1 Eu1 Al1 Bi1 O6",
"formula_reduced": "CaEuAlBiO6",
"formula_anonymous": "ABCDE6",
"energy": -75.54961918,
"energy_per_atom": -7.554961917999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -71.42761918,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.7412538,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:56.305000Z",
"spacegroup": 216
},
{
"id": "mp-3770",
"created_at": "2022-09-04T14:40:15.093461Z",
"structure_string": "Li4 Ce4 Ge6\n1.0\n2.224916 -9.332263 0.000000\n2.224916 9.332263 0.000000\n0.000000 0.000000 6.880558\nLi Ce Ge\n4 4 6\ndirect\n0.691002 0.308998 0.062427 Li\n0.308998 0.691002 0.937573 Li\n0.308998 0.691002 0.562427 Li\n0.691002 0.308998 0.437573 Li\n0.156498 0.843502 0.750000 Ce\n0.843502 0.156498 0.250000 Ce\n0.949564 0.050436 0.750000 Ce\n0.050436 0.949564 0.250000 Ce\n0.220376 0.779624 0.250000 Ge\n0.779624 0.220376 0.750000 Ge\n0.563085 0.436915 0.564796 Ge\n0.436915 0.563085 0.435204 Ge\n0.436915 0.563085 0.064796 Ge\n0.563085 0.436915 0.935204 Ge\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Li",
"Ce",
"Ge"
],
"chemical_system": "Ce-Ge-Li",
"density": 5.951461775203575,
"density_atomic": 0.04899748529452104,
"volume": 285.72894947254565,
"volume_molar": 12.29071394950427,
"formula_full": "Li4 Ce4 Ge6",
"formula_reduced": "Li2Ce2Ge3",
"formula_anonymous": "A2B2C3",
"energy": -67.96763807,
"energy_per_atom": -4.854831290714286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -67.96763807,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.33999,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:54.591000Z",
"spacegroup": 63
},
{
"id": "mp-4819",
"created_at": "2022-09-04T14:40:15.099994Z",
"structure_string": "Mg4 Ge4 O12\n1.0\n4.531948 4.864534 0.000000\n-4.531948 4.864534 0.000000\n0.000000 1.010621 5.133915\nMg Ge O\n4 4 12\ndirect\n0.093534 0.906466 0.250000 Mg\n0.906466 0.093534 0.750000 Mg\n0.729764 0.270236 0.250000 Mg\n0.270236 0.729764 0.750000 Mg\n0.605583 0.795152 0.211420 Ge\n0.204848 0.394417 0.288580 Ge\n0.394417 0.204848 0.788580 Ge\n0.795152 0.605583 0.711420 Ge\n0.709490 0.570058 0.403576 O\n0.429942 0.290510 0.096424 O\n0.290510 0.429942 0.596424 O\n0.570058 0.709490 0.903576 O\n0.859299 0.374230 0.882032 O\n0.625770 0.140701 0.617968 O\n0.140701 0.625770 0.117968 O\n0.374230 0.859299 0.382032 O\n0.794136 0.975367 0.131912 O\n0.024633 0.205864 0.368088 O\n0.205864 0.024633 0.868088 O\n0.975367 0.794136 0.631912 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Mg",
"Ge",
"O"
],
"chemical_system": "Ge-Mg-O",
"density": 4.25306581319823,
"density_atomic": 0.0883537861640793,
"volume": 226.36268198918572,
"volume_molar": 6.815939668749966,
"formula_full": "Mg4 Ge4 O12",
"formula_reduced": "MgGeO3",
"formula_anonymous": "ABC3",
"energy": -135.4697252,
"energy_per_atom": -6.77348626,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -127.2257252,
"band_gap": 2.5261,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0008027,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:55.041000Z",
"spacegroup": 15
},
{
"id": "mp-1042314",
"created_at": "2022-09-04T14:40:15.103672Z",
"structure_string": "Ca2 Mo4 O14\n1.0\n7.107069 0.000000 0.000000\n0.000000 6.898270 0.000000\n0.000000 2.462024 8.261968\nCa Mo O\n2 4 14\ndirect\n0.123978 0.118528 0.359077 Ca\n0.623978 0.881472 0.640923 Ca\n0.148079 0.895081 0.791451 Mo\n0.648079 0.104919 0.208549 Mo\n0.680449 0.332666 0.794020 Mo\n0.180449 0.667334 0.205980 Mo\n0.357731 0.615692 0.348792 O\n0.857731 0.384308 0.651208 O\n0.780609 0.055120 0.397674 O\n0.280609 0.944880 0.602326 O\n0.031647 0.450874 0.253625 O\n0.531647 0.549126 0.746375 O\n0.422104 0.192065 0.247313 O\n0.922104 0.807935 0.752687 O\n0.058986 0.888173 0.221002 O\n0.558986 0.111827 0.778998 O\n0.260015 0.719298 0.981510 O\n0.760015 0.280702 0.018490 O\n0.111347 0.121832 0.831007 O\n0.611347 0.878168 0.168993 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Ca",
"Mo",
"O"
],
"chemical_system": "Ca-Mo-O",
"density": 2.8201030343300153,
"density_atomic": 0.04937598432204397,
"volume": 405.0552161057572,
"volume_molar": 12.196497634805445,
"formula_full": "Ca2 Mo4 O14",
"formula_reduced": "CaMo2O7",
"formula_anonymous": "AB2C7",
"energy": -161.51826988,
"energy_per_atom": -8.075913494,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -139.09226988,
"band_gap": 3.7247,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001488,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:49.130000Z",
"spacegroup": 4
},
{
"id": "mp-1194474",
"created_at": "2022-09-04T14:40:15.106677Z",
"structure_string": "Ba2 Cl4 O22\n1.0\n14.925300 0.000000 0.000000\n0.000000 6.576595 0.000000\n0.000000 3.246629 5.831427\nBa Cl O\n2 4 22\ndirect\n0.483439 0.992033 0.003329 Ba\n0.983439 0.007967 0.996671 Ba\n0.524980 0.660314 0.677715 Cl\n0.024980 0.339686 0.322285 Cl\n0.926715 0.672083 0.669382 Cl\n0.426715 0.327917 0.330618 Cl\n0.428680 0.658579 0.700254 O\n0.928680 0.341421 0.299746 O\n0.023570 0.668077 0.687810 O\n0.523570 0.331923 0.312190 O\n0.566462 0.780500 0.790123 O\n0.559662 0.421741 0.785504 O\n0.551494 0.778961 0.436641 O\n0.066462 0.219500 0.209877 O\n0.059662 0.578259 0.214496 O\n0.051494 0.221039 0.563359 O\n0.888140 0.795340 0.782698 O\n0.891270 0.433839 0.780085 O\n0.898745 0.790682 0.428603 O\n0.388140 0.204660 0.217302 O\n0.391270 0.566161 0.219915 O\n0.398745 0.209318 0.571397 O\n0.696332 0.145750 0.758812 O\n0.736939 0.021807 0.948305 O\n0.688573 0.894309 0.127764 O\n0.196332 0.854250 0.241188 O\n0.236939 0.978193 0.051695 O\n0.188573 0.105691 0.872236 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Ba",
"Cl",
"O"
],
"chemical_system": "Ba-Cl-O",
"density": 2.2292936773522967,
"density_atomic": 0.04891691058981419,
"volume": 572.3991900222404,
"volume_molar": 12.310958904371143,
"formula_full": "Ba2 Cl4 O22",
"formula_reduced": "BaCl2O11",
"formula_anonymous": "AB2C11",
"energy": -130.49918924,
"energy_per_atom": -4.66068533,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -130.49918924,
"band_gap": 0.8434999999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0007723,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:52.591000Z",
"spacegroup": 4
},
{
"id": "mp-23634",
"created_at": "2022-09-04T14:40:15.122591Z",
"structure_string": "K8 Sb8 Cl8 F24\n1.0\n8.032679 0.000000 0.000000\n0.000000 8.258637 0.000000\n0.000000 0.000000 15.099326\nK Sb Cl F\n8 8 8 24\ndirect\n0.681587 0.195691 0.057429 K\n0.181587 0.304309 0.942571 K\n0.318413 0.695691 0.442571 K\n0.818413 0.804309 0.557429 K\n0.181587 0.195691 0.442571 K\n0.818413 0.695691 0.057429 K\n0.681587 0.304309 0.557429 K\n0.318413 0.804309 0.942571 K\n0.629997 0.004730 0.324535 Sb\n0.129997 0.495270 0.675465 Sb\n0.370003 0.504730 0.175465 Sb\n0.870003 0.995270 0.824535 Sb\n0.370003 0.995270 0.675465 Sb\n0.870003 0.504730 0.324535 Sb\n0.629997 0.495270 0.824535 Sb\n0.129997 0.004730 0.175465 Sb\n0.018394 0.376979 0.150592 Cl\n0.018394 0.123021 0.650592 Cl\n0.481606 0.876979 0.150592 Cl\n0.981606 0.623021 0.849408 Cl\n0.481606 0.623021 0.650592 Cl\n0.981606 0.876979 0.349408 Cl\n0.518394 0.123021 0.849408 Cl\n0.518394 0.376979 0.349408 Cl\n0.892570 0.271109 0.354214 F\n0.392570 0.228891 0.645786 F\n0.107430 0.771109 0.145786 F\n0.607430 0.728891 0.854214 F\n0.107430 0.728891 0.645786 F\n0.607430 0.771109 0.354214 F\n0.892570 0.228891 0.854214 F\n0.392570 0.271109 0.145786 F\n0.614768 0.504979 0.151035 F\n0.114768 0.995021 0.848965 F\n0.385232 0.004979 0.348965 F\n0.885232 0.495021 0.651035 F\n0.385232 0.495021 0.848965 F\n0.885232 0.004979 0.151035 F\n0.614768 0.995021 0.651035 F\n0.164383 0.038681 0.046115 F\n0.664383 0.038681 0.453885 F\n0.164383 0.461319 0.546115 F\n0.335617 0.538681 0.046115 F\n0.835617 0.961319 0.953885 F\n0.335617 0.961319 0.546115 F\n0.835617 0.538681 0.453885 F\n0.664383 0.461319 0.953885 F\n0.114768 0.504979 0.348965 F\n",
"nsites": 48,
"nelements": 4,
"elements": [
"K",
"Sb",
"Cl",
"F"
],
"chemical_system": "Cl-F-K-Sb",
"density": 3.359379623261335,
"density_atomic": 0.04791978776185421,
"volume": 1001.6738855051783,
"volume_molar": 12.567127362767309,
"formula_full": "K8 Sb8 Cl8 F24",
"formula_reduced": "KSbClF3",
"formula_anonymous": "ABCD3",
"energy": -226.28699216,
"energy_per_atom": -4.714312336666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -210.28699216,
"band_gap": 4.367900000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005046,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:54.686000Z",
"spacegroup": 61
},
{
"id": "mp-1517646",
"created_at": "2022-09-04T14:40:15.534085Z",
"structure_string": "K1 Ba1 Ce1 Mn1 O6\n1.0\n-0.000000 -4.177467 -4.177467\n4.177467 -0.000000 -4.177467\n4.177467 -4.177467 0.000000\nK Ba Ce Mn O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 Ba\n0.000000 0.000000 0.000000 Ce\n0.500000 0.500000 0.500000 Mn\n0.732799 0.267201 0.267201 O\n0.267201 0.732799 0.732799 O\n0.732799 0.267201 0.732799 O\n0.267201 0.732799 0.267201 O\n0.732799 0.732799 0.267201 O\n0.267201 0.267201 0.732799 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"K",
"Ba",
"Ce",
"Mn",
"O"
],
"chemical_system": "Ba-Ce-K-Mn-O",
"density": 5.324012918810645,
"density_atomic": 0.0685852807533706,
"volume": 145.80387934780822,
"volume_molar": 8.78051484786558,
"formula_full": "K1 Ba1 Ce1 Mn1 O6",
"formula_reduced": "KBaCeMnO6",
"formula_anonymous": "ABCDE6",
"energy": -74.00110548,
"energy_per_atom": -7.400110548000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -68.21110548,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0000004,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:55.079000Z",
"spacegroup": 216
},
{
"id": "mp-667447",
"created_at": "2022-09-04T14:40:15.116007Z",
"structure_string": "Te8 As8 Se16 F48\n1.0\n9.131208 0.000000 0.000000\n0.000000 13.644472 0.000000\n0.000000 0.000000 16.161641\nTe As Se F\n8 8 16 48\ndirect\n0.504557 0.781883 0.110046 Te\n0.995443 0.218117 0.610046 Te\n0.004557 0.718117 0.889954 Te\n0.185111 0.822330 0.774085 Te\n0.495443 0.281883 0.389954 Te\n0.814889 0.322330 0.725915 Te\n0.314889 0.177670 0.274085 Te\n0.685111 0.677670 0.225915 Te\n0.722547 0.728191 0.708951 As\n0.277453 0.228191 0.791049 As\n0.735117 0.538677 0.995148 As\n0.264883 0.038677 0.504852 As\n0.235117 0.961323 0.004852 As\n0.777453 0.271809 0.208951 As\n0.222547 0.771809 0.291049 As\n0.764883 0.461323 0.495148 As\n0.864838 0.916408 0.182734 Se\n0.717209 0.860330 0.296993 Se\n0.138694 0.546730 0.874771 Se\n0.135162 0.416408 0.317266 Se\n0.217209 0.639670 0.703007 Se\n0.782791 0.139670 0.796993 Se\n0.861306 0.046730 0.625229 Se\n0.361306 0.453270 0.374771 Se\n0.178199 0.244305 0.103828 Se\n0.635162 0.083592 0.682734 Se\n0.638694 0.953270 0.125229 Se\n0.282791 0.360330 0.203007 Se\n0.321801 0.755695 0.603828 Se\n0.678199 0.255695 0.896172 Se\n0.364838 0.583592 0.817266 Se\n0.821801 0.744305 0.396172 Se\n0.823311 0.838254 0.701700 F\n0.409457 0.232278 0.493338 F\n0.434658 0.288060 0.835112 F\n0.165459 0.737279 0.190427 F\n0.565342 0.788060 0.664888 F\n0.143409 0.935149 0.856752 F\n0.120177 0.881515 0.281766 F\n0.856591 0.435149 0.643248 F\n0.269378 0.971522 0.114475 F\n0.879823 0.381515 0.218234 F\n0.334541 0.262721 0.690427 F\n0.380709 0.832794 0.243796 F\n0.379823 0.118485 0.781766 F\n0.408743 0.951671 0.508515 F\n0.356591 0.064851 0.356752 F\n0.908743 0.548329 0.491485 F\n0.676689 0.161746 0.201700 F\n0.230622 0.028478 0.614475 F\n0.143584 0.750528 0.556492 F\n0.643409 0.564851 0.143248 F\n0.590543 0.732278 0.006662 F\n0.909457 0.267722 0.506662 F\n0.591257 0.451671 0.991485 F\n0.378316 0.042902 0.979164 F\n0.213385 0.192334 0.888088 F\n0.090543 0.767722 0.993338 F\n0.620177 0.618485 0.718234 F\n0.880709 0.667206 0.756204 F\n0.286615 0.807666 0.388088 F\n0.619291 0.332794 0.256204 F\n0.713385 0.307666 0.111912 F\n0.121684 0.957098 0.479164 F\n0.643584 0.749472 0.443508 F\n0.065342 0.711940 0.335112 F\n0.665459 0.762721 0.809573 F\n0.119291 0.167206 0.743796 F\n0.176689 0.338254 0.798300 F\n0.323311 0.661746 0.298300 F\n0.091257 0.048329 0.008515 F\n0.934658 0.211940 0.164888 F\n0.356416 0.249472 0.056492 F\n0.730622 0.471522 0.385525 F\n0.834541 0.237279 0.309573 F\n0.786615 0.692334 0.611912 F\n0.856416 0.250528 0.943508 F\n0.878316 0.457098 0.020836 F\n0.769378 0.528478 0.885525 F\n0.621684 0.542902 0.520836 F\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Te",
"As",
"Se",
"F"
],
"chemical_system": "As-F-Se-Te",
"density": 3.1299878412146214,
"density_atomic": 0.03973009114178454,
"volume": 2013.587125045963,
"volume_molar": 15.157631374438138,
"formula_full": "Te8 As8 Se16 F48",
"formula_reduced": "TeAs(SeF3)2",
"formula_anonymous": "ABC2D6",
"energy": -355.72055581,
"energy_per_atom": -4.446506947625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -325.99255581,
"band_gap": 1.3252,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0002559,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:47.592000Z",
"spacegroup": 19
},
{
"id": "mp-31281",
"created_at": "2022-09-04T14:40:15.123734Z",
"structure_string": "Sr12 Sn12 Au12\n1.0\n4.897100 0.000000 0.000000\n0.000000 8.399727 0.000000\n0.000000 0.000000 23.748597\nSr Sn Au\n12 12 12\ndirect\n0.750000 0.211892 0.497856 Sr\n0.250000 0.791195 0.166076 Sr\n0.250000 0.788108 0.502144 Sr\n0.250000 0.792819 0.833210 Sr\n0.250000 0.707181 0.333210 Sr\n0.750000 0.208805 0.833924 Sr\n0.750000 0.288108 0.997856 Sr\n0.750000 0.292819 0.666790 Sr\n0.750000 0.291195 0.333924 Sr\n0.250000 0.708805 0.666076 Sr\n0.250000 0.711892 0.002144 Sr\n0.750000 0.207181 0.166790 Sr\n0.250000 0.414110 0.565950 Sn\n0.250000 0.083690 0.398192 Sn\n0.250000 0.085890 0.065950 Sn\n0.250000 0.416310 0.898192 Sn\n0.750000 0.583690 0.101808 Sn\n0.250000 0.417788 0.768980 Sn\n0.750000 0.582212 0.231020 Sn\n0.750000 0.585890 0.434050 Sn\n0.750000 0.914110 0.934050 Sn\n0.250000 0.082212 0.268980 Sn\n0.750000 0.916310 0.601808 Sn\n0.750000 0.917788 0.731020 Sn\n0.250000 0.086878 0.593785 Au\n0.250000 0.086904 0.738798 Au\n0.750000 0.586878 0.906215 Au\n0.750000 0.913122 0.406215 Au\n0.750000 0.584094 0.566983 Au\n0.750000 0.586904 0.761202 Au\n0.250000 0.415906 0.433017 Au\n0.250000 0.413096 0.238798 Au\n0.750000 0.915906 0.066983 Au\n0.250000 0.413122 0.093785 Au\n0.250000 0.084094 0.933017 Au\n0.750000 0.913096 0.261202 Au\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Sr",
"Sn",
"Au"
],
"chemical_system": "Au-Sn-Sr",
"density": 8.226455811389288,
"density_atomic": 0.03685194371382806,
"volume": 976.8819870006374,
"volume_molar": 16.34144675451758,
"formula_full": "Sr12 Sn12 Au12",
"formula_reduced": "SrSnAu",
"formula_anonymous": "ABC",
"energy": -134.35483002,
"energy_per_atom": -3.732078611666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -134.35483002,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0047148,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:47.972000Z",
"spacegroup": 62
},
{
"id": "mp-769720",
"created_at": "2022-09-04T14:40:15.133555Z",
"structure_string": "La4 Ti6 O18\n1.0\n5.913995 0.000000 0.000000\n-0.169772 7.918629 0.000000\n-2.820190 -2.905651 8.051178\nLa Ti O\n4 6 18\ndirect\n0.806847 0.180805 0.579765 La\n0.128809 0.192732 0.214879 La\n0.871191 0.807268 0.785121 La\n0.193153 0.819195 0.420235 La\n0.426327 0.075664 0.851061 Ti\n0.766586 0.486439 0.998378 Ti\n0.338915 0.483943 0.660908 Ti\n0.661085 0.516057 0.339092 Ti\n0.233414 0.513561 0.001622 Ti\n0.573673 0.924336 0.148939 Ti\n0.716318 0.003156 0.998416 O\n0.118370 0.011450 0.694325 O\n0.579137 0.025048 0.690179 O\n0.989916 0.324658 0.954741 O\n0.459794 0.324571 0.948659 O\n0.184053 0.281041 0.496630 O\n0.612245 0.321312 0.390343 O\n0.656658 0.461323 0.763034 O\n0.121451 0.521387 0.775425 O\n0.878549 0.478613 0.224575 O\n0.343342 0.538677 0.236966 O\n0.387755 0.678688 0.609657 O\n0.815947 0.718959 0.503370 O\n0.540206 0.675429 0.051341 O\n0.010084 0.675342 0.045259 O\n0.420863 0.974952 0.309821 O\n0.881630 0.988550 0.305675 O\n0.283682 0.996844 0.001584 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"La",
"Ti",
"O"
],
"chemical_system": "La-O-Ti",
"density": 4.980231642259587,
"density_atomic": 0.07426217314083551,
"volume": 377.0425617211473,
"volume_molar": 8.109297782841917,
"formula_full": "La4 Ti6 O18",
"formula_reduced": "La2Ti3O9",
"formula_anonymous": "A2B3C9",
"energy": -259.34443508,
"energy_per_atom": -9.262301252857142,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -246.97843508,
"band_gap": 2.5051,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001636,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:55.224000Z",
"spacegroup": 2
},
{
"id": "mp-6434",
"created_at": "2022-09-04T14:40:15.139263Z",
"structure_string": "Rb4 Al4 Si4 O16\n1.0\n5.379884 0.000000 0.000000\n0.000000 8.908396 0.000000\n0.000000 0.000000 9.343347\nRb Al Si O\n4 4 4 16\ndirect\n0.487943 0.001183 0.301368 Rb\n0.987943 0.998817 0.698632 Rb\n0.987943 0.498817 0.801368 Rb\n0.487943 0.501183 0.198632 Rb\n0.011548 0.814841 0.083942 Al\n0.511548 0.185159 0.916058 Al\n0.511548 0.685159 0.583942 Al\n0.011548 0.314841 0.416058 Al\n0.012067 0.692205 0.415226 Si\n0.512067 0.307795 0.584774 Si\n0.512067 0.807795 0.915226 Si\n0.012067 0.192205 0.084774 Si\n0.089119 0.753525 0.256524 O\n0.589119 0.246475 0.743476 O\n0.589119 0.746475 0.756524 O\n0.089119 0.253525 0.243476 O\n0.218388 0.755093 0.531141 O\n0.718388 0.244907 0.468859 O\n0.718388 0.744907 0.031141 O\n0.218388 0.255093 0.968859 O\n0.736700 0.755600 0.462399 O\n0.236700 0.244400 0.537601 O\n0.236700 0.744400 0.962399 O\n0.736700 0.255600 0.037601 O\n0.011966 0.010060 0.088737 O\n0.511966 0.989940 0.911263 O\n0.511966 0.489940 0.588737 O\n0.011966 0.510060 0.411263 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Rb",
"Al",
"Si",
"O"
],
"chemical_system": "Al-O-Rb-Si",
"density": 3.033865903096318,
"density_atomic": 0.06252923669589044,
"volume": 447.7905293515317,
"volume_molar": 9.630919995535127,
"formula_full": "Rb4 Al4 Si4 O16",
"formula_reduced": "RbAlSiO4",
"formula_anonymous": "ABCD4",
"energy": -208.95921084,
"energy_per_atom": -7.4628289585714285,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -197.96721084,
"band_gap": 4.3806,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0006901,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:52.813000Z",
"spacegroup": 33
},
{
"id": "mp-1274811",
"created_at": "2022-09-04T14:40:15.141684Z",
"structure_string": "Ca2 Mn6 V8 O24\n1.0\n-0.005182 -7.515457 -0.005375\n0.010428 -0.004831 -7.550776\n7.554723 0.005331 -0.010657\nCa Mn V O\n2 6 8 24\ndirect\n0.001759 0.001011 0.999168 Ca\n0.498090 0.499110 0.500620 Ca\n0.492682 0.999574 0.499735 Mn\n0.999597 0.998597 0.500303 Mn\n0.500782 0.499220 0.999440 Mn\n0.500212 0.000103 0.998943 Mn\n0.999611 0.499853 0.502154 Mn\n0.001011 0.500578 0.000368 Mn\n0.249201 0.250564 0.249697 V\n0.750191 0.750239 0.750267 V\n0.250629 0.749950 0.750300 V\n0.749001 0.249370 0.250208 V\n0.749779 0.249864 0.749782 V\n0.250140 0.749510 0.249790 V\n0.250029 0.250133 0.750094 V\n0.749895 0.749946 0.250065 V\n0.203951 0.306362 0.508467 O\n0.703770 0.805308 0.008832 O\n0.702956 0.190001 0.998644 O\n0.202032 0.688837 0.500367 O\n0.796883 0.310301 0.501320 O\n0.297651 0.811448 0.999568 O\n0.295852 0.193953 0.991529 O\n0.797265 0.695384 0.491055 O\n0.502622 0.205744 0.688062 O\n0.005071 0.706555 0.187989 O\n0.991979 0.706192 0.806806 O\n0.492931 0.206963 0.305453 O\n0.507636 0.792621 0.693792 O\n0.008435 0.294249 0.193405 O\n0.997161 0.295960 0.812986 O\n0.495901 0.791898 0.310597 O\n0.301721 0.507764 0.794864 O\n0.803369 0.008383 0.292741 O\n0.191163 0.000287 0.299113 O\n0.690082 0.500496 0.796653 O\n0.310738 0.499495 0.201568 O\n0.810804 0.999946 0.704133 O\n0.197733 0.992283 0.705913 O\n0.699687 0.491948 0.205212 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Ca",
"Mn",
"V",
"O"
],
"chemical_system": "Ca-Mn-O-V",
"density": 4.6530420894145585,
"density_atomic": 0.09330302444078449,
"volume": 428.7106472672418,
"volume_molar": 6.454389657885099,
"formula_full": "Ca2 Mn6 V8 O24",
"formula_reduced": "CaMn3V4O12",
"formula_anonymous": "AB3C4D12",
"energy": -348.29644314,
"energy_per_atom": -8.7074110785,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -308.20044314,
"band_gap": 0.4150999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 38.0003363,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:54.788000Z",
"spacegroup": 148
}
]
}