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=-chemical_system&page=10205",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-chemical_system&page=10203",
"results": [
{
"id": "mp-769399",
"created_at": "2022-09-04T14:42:41.797278Z",
"structure_string": "Ba2 Ta8 O22\n1.0\n3.184783 -5.516206 0.000000\n3.184783 5.516206 0.000000\n0.000000 0.000000 12.591688\nBa Ta O\n2 8 22\ndirect\n0.333333 0.666667 0.750000 Ba\n0.666667 0.333333 0.250000 Ba\n0.000000 0.646037 0.500000 Ta\n0.000000 0.353963 0.000000 Ta\n0.333333 0.666667 0.250000 Ta\n0.353963 0.353963 0.500000 Ta\n0.646037 0.646037 0.000000 Ta\n0.353963 0.000000 0.000000 Ta\n0.666667 0.333333 0.750000 Ta\n0.646037 0.000000 0.500000 Ta\n0.000000 0.758287 0.000000 O\n0.072810 0.638578 0.347962 O\n0.072810 0.434232 0.152038 O\n0.000000 0.241713 0.500000 O\n0.361422 0.927190 0.152038 O\n0.333333 0.666667 0.533106 O\n0.333333 0.666667 0.966894 O\n0.565768 0.927190 0.347962 O\n0.241713 0.241713 0.000000 O\n0.361422 0.434232 0.347962 O\n0.434232 0.361422 0.652038 O\n0.241713 0.000000 0.500000 O\n0.565768 0.638578 0.152038 O\n0.638578 0.565768 0.847962 O\n0.758287 0.758287 0.500000 O\n0.434232 0.072810 0.847962 O\n0.666667 0.333333 0.033106 O\n0.666667 0.333333 0.466894 O\n0.638578 0.072810 0.652038 O\n0.927190 0.565768 0.652038 O\n0.758287 0.000000 0.000000 O\n0.927190 0.361422 0.847962 O\n",
"nsites": 32,
"nelements": 3,
"elements": [
"Ba",
"Ta",
"O"
],
"chemical_system": "Ba-O-Ta",
"density": 7.7852120561400895,
"density_atomic": 0.07232954046421779,
"volume": 442.41951206410266,
"volume_molar": 8.325976801939202,
"formula_full": "Ba2 Ta8 O22",
"formula_reduced": "BaTa4O11",
"formula_anonymous": "AB4C11",
"energy": -316.18919411,
"energy_per_atom": -9.8809123159375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -301.07519411,
"band_gap": 3.4594000000000005,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0013289,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:52.120000Z",
"spacegroup": 182
},
{
"id": "mp-15021",
"created_at": "2022-09-04T14:41:33.716341Z",
"structure_string": "Ba6 Ta10 O30\n1.0\n12.766094 0.000000 0.000000\n0.000000 12.766094 0.000000\n0.000000 0.000000 4.017487\nBa Ta O\n6 10 30\ndirect\n0.000000 0.000000 0.000000 Ba\n0.500000 0.500000 0.000000 Ba\n0.668767 0.168767 0.000000 Ba\n0.168767 0.331233 0.000000 Ba\n0.831233 0.668767 0.000000 Ba\n0.331233 0.831233 0.000000 Ba\n0.076656 0.787175 0.500000 Ta\n0.212825 0.076656 0.500000 Ta\n0.000000 0.500000 0.500000 Ta\n0.500000 0.000000 0.500000 Ta\n0.923344 0.212825 0.500000 Ta\n0.787175 0.923344 0.500000 Ta\n0.287175 0.576656 0.500000 Ta\n0.712825 0.423344 0.500000 Ta\n0.576656 0.712825 0.500000 Ta\n0.423344 0.287175 0.500000 Ta\n0.359292 0.431529 0.500000 O\n0.640708 0.568471 0.500000 O\n0.568471 0.359292 0.500000 O\n0.431529 0.640708 0.500000 O\n0.931529 0.859292 0.500000 O\n0.859292 0.068471 0.500000 O\n0.140708 0.931529 0.500000 O\n0.068471 0.140708 0.500000 O\n0.156242 0.493707 0.500000 O\n0.843758 0.506293 0.500000 O\n0.506293 0.156242 0.500000 O\n0.493707 0.843758 0.500000 O\n0.993707 0.656242 0.500000 O\n0.656242 0.006293 0.500000 O\n0.343758 0.993707 0.500000 O\n0.006293 0.343758 0.500000 O\n0.500000 0.000000 0.000000 O\n0.000000 0.500000 0.000000 O\n0.781928 0.281928 0.500000 O\n0.281928 0.218072 0.500000 O\n0.718072 0.781928 0.500000 O\n0.218072 0.718072 0.500000 O\n0.208245 0.077681 0.000000 O\n0.077681 0.791755 0.000000 O\n0.922319 0.208245 0.000000 O\n0.791755 0.922319 0.000000 O\n0.291755 0.577681 0.000000 O\n0.708245 0.422319 0.000000 O\n0.577681 0.708245 0.000000 O\n0.422319 0.291755 0.000000 O\n",
"nsites": 46,
"nelements": 3,
"elements": [
"Ba",
"Ta",
"O"
],
"chemical_system": "Ba-O-Ta",
"density": 7.89617278360785,
"density_atomic": 0.07025662378047783,
"volume": 654.7425356466105,
"volume_molar": 8.571634154833056,
"formula_full": "Ba6 Ta10 O30",
"formula_reduced": "Ba3Ta5O15",
"formula_anonymous": "A3B5C15",
"energy": -436.52953605,
"energy_per_atom": -9.489772522826087,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -415.91953605,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0023959,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:27.919000Z",
"spacegroup": 127
},
{
"id": "mp-769344",
"created_at": "2022-09-04T14:42:06.237405Z",
"structure_string": "Ba16 Ta8 O36\n1.0\n6.089878 0.000000 0.000000\n0.000000 10.571276 0.000000\n0.000000 10.543874 15.688684\nBa Ta O\n16 8 36\ndirect\n0.000000 0.500000 0.500000 Ba\n0.000000 0.000000 0.000000 Ba\n0.006579 0.759783 0.242182 Ba\n0.487392 0.552869 0.603240 Ba\n0.509081 0.089834 0.090753 Ba\n0.009081 0.910166 0.409247 Ba\n0.987392 0.447131 0.896760 Ba\n0.506579 0.240217 0.257818 Ba\n0.500000 0.000000 0.500000 Ba\n0.493421 0.759783 0.742182 Ba\n0.500000 0.500000 0.000000 Ba\n0.012608 0.552869 0.103240 Ba\n0.990919 0.089834 0.590753 Ba\n0.490919 0.910166 0.909247 Ba\n0.512608 0.447131 0.396760 Ba\n0.993421 0.240217 0.757818 Ba\n0.493706 0.333712 0.830421 Ta\n0.510023 0.838738 0.329440 Ta\n0.993706 0.666288 0.669579 Ta\n0.010023 0.161262 0.170560 Ta\n0.989977 0.838738 0.829440 Ta\n0.006294 0.333712 0.330421 Ta\n0.489977 0.161262 0.670560 Ta\n0.506294 0.666288 0.169579 Ta\n0.541014 0.258136 0.744385 O\n0.309184 0.156787 0.892356 O\n0.765092 0.705822 0.375673 O\n0.321187 0.689466 0.420130 O\n0.755494 0.229788 0.894688 O\n0.077563 0.066248 0.110425 O\n0.926462 0.596750 0.596720 O\n0.226751 0.477752 0.750702 O\n0.741751 0.012433 0.232318 O\n0.241751 0.987567 0.267682 O\n0.726751 0.522248 0.749298 O\n0.426462 0.403250 0.903280 O\n0.577563 0.933752 0.389575 O\n0.255494 0.770212 0.605312 O\n0.821187 0.310534 0.079870 O\n0.265092 0.294178 0.124327 O\n0.809184 0.843213 0.607644 O\n0.041014 0.741864 0.755615 O\n0.958986 0.258136 0.244385 O\n0.190816 0.156787 0.392356 O\n0.734908 0.705822 0.875673 O\n0.178813 0.689466 0.920130 O\n0.744506 0.229788 0.394688 O\n0.422437 0.066248 0.610425 O\n0.573538 0.596750 0.096720 O\n0.273249 0.477752 0.250702 O\n0.758249 0.012433 0.732318 O\n0.258249 0.987567 0.767682 O\n0.773249 0.522248 0.249298 O\n0.073538 0.403250 0.403280 O\n0.922437 0.933752 0.889575 O\n0.244506 0.770212 0.105312 O\n0.678813 0.310534 0.579870 O\n0.234908 0.294178 0.624327 O\n0.690816 0.843213 0.107644 O\n0.458986 0.741864 0.255615 O\n",
"nsites": 60,
"nelements": 3,
"elements": [
"Ba",
"Ta",
"O"
],
"chemical_system": "Ba-O-Ta",
"density": 6.939380104711928,
"density_atomic": 0.059405783845457,
"volume": 1010.0026649945204,
"volume_molar": 10.137297027620212,
"formula_full": "Ba16 Ta8 O36",
"formula_reduced": "Ba4Ta2O9",
"formula_anonymous": "A2B4C9",
"energy": -502.8456573000001,
"energy_per_atom": -8.380760955000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -478.1136573,
"band_gap": 3.2862,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0025977,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:31.556000Z",
"spacegroup": 14
},
{
"id": "mp-1189316",
"created_at": "2022-09-04T14:45:33.733864Z",
"structure_string": "Ba1 Ta4 O14\n1.0\n6.506423 -3.789263 0.000000\n6.506423 3.789263 0.000000\n4.299601 0.000000 6.181059\nBa Ta O\n1 4 14\ndirect\n0.500000 0.500000 0.500000 Ba\n0.000000 0.000000 0.000000 Ta\n0.500000 0.000000 0.000000 Ta\n0.000000 0.000000 0.500000 Ta\n0.000000 0.500000 0.000000 Ta\n0.933238 0.308966 0.308966 O\n0.310191 0.939341 0.939341 O\n0.308966 0.308966 0.933238 O\n0.939341 0.939341 0.310191 O\n0.939341 0.310191 0.939341 O\n0.308966 0.933238 0.308966 O\n0.066762 0.691034 0.691034 O\n0.689809 0.060659 0.060659 O\n0.691034 0.691034 0.066762 O\n0.060659 0.060659 0.689809 O\n0.060659 0.689809 0.060659 O\n0.691034 0.066762 0.691034 O\n0.335716 0.335716 0.335716 O\n0.664284 0.664284 0.664284 O\n",
"nsites": 19,
"nelements": 3,
"elements": [
"Ba",
"Ta",
"O"
],
"chemical_system": "Ba-O-Ta",
"density": 5.911980362346321,
"density_atomic": 0.06233955135995499,
"volume": 304.78243082456663,
"volume_molar": 9.66022473473949,
"formula_full": "Ba1 Ta4 O14",
"formula_reduced": "BaTa4O14",
"formula_anonymous": "AB4C14",
"energy": -167.41995654,
"energy_per_atom": -8.81157666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -157.80195654,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.9927505,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:02.672000Z",
"spacegroup": 166
},
{
"id": "mp-1196006",
"created_at": "2022-09-04T14:48:19.967774Z",
"structure_string": "Ba16 Ta8 O36\n1.0\n-5.345558 0.000000 3.109531\n-5.380381 0.000000 -9.250620\n0.000000 -16.639618 0.000000\nBa Ta O\n16 8 36\ndirect\n0.502544 0.499279 0.252275 Ba\n0.997456 0.000721 0.752275 Ba\n0.497456 0.500721 0.747725 Ba\n0.002544 0.999279 0.247725 Ba\n0.495780 0.828382 0.366104 Ba\n0.004220 0.671618 0.866104 Ba\n0.504220 0.171618 0.633896 Ba\n0.995780 0.328382 0.133896 Ba\n0.012398 0.340762 0.365202 Ba\n0.487602 0.159238 0.865202 Ba\n0.987602 0.659238 0.634798 Ba\n0.512398 0.840762 0.134798 Ba\n0.500000 0.500000 0.500000 Ba\n0.000000 0.000000 0.000000 Ba\n0.000000 0.000000 0.500000 Ba\n0.500000 0.500000 0.000000 Ba\n0.485517 0.835616 0.653387 Ta\n0.014483 0.664384 0.153387 Ta\n0.514483 0.164384 0.346613 Ta\n0.985517 0.335616 0.846613 Ta\n0.003640 0.330230 0.664629 Ta\n0.496360 0.169770 0.164629 Ta\n0.996360 0.669770 0.335371 Ta\n0.503640 0.830230 0.835371 Ta\n0.061077 0.524494 0.243995 O\n0.438923 0.975506 0.743995 O\n0.938923 0.475506 0.756005 O\n0.561077 0.024494 0.256005 O\n0.235046 0.292651 0.757438 O\n0.264954 0.207349 0.257438 O\n0.764954 0.707349 0.242562 O\n0.735046 0.792651 0.742562 O\n0.691936 0.266618 0.250988 O\n0.808064 0.233382 0.750988 O\n0.308064 0.733382 0.749012 O\n0.191936 0.766618 0.249012 O\n0.434045 0.319147 0.396042 O\n0.065955 0.180853 0.896042 O\n0.565955 0.680853 0.603958 O\n0.934045 0.819147 0.103958 O\n0.926595 0.824561 0.386205 O\n0.573405 0.675439 0.886205 O\n0.073405 0.175439 0.613795 O\n0.426595 0.324561 0.113795 O\n0.707856 0.363055 0.893007 O\n0.792144 0.136945 0.393007 O\n0.292144 0.636945 0.106993 O\n0.207856 0.863055 0.606993 O\n0.245457 0.880094 0.890447 O\n0.254543 0.619906 0.390447 O\n0.754543 0.119906 0.109553 O\n0.745457 0.380094 0.609553 O\n0.793374 0.558788 0.385740 O\n0.706626 0.941212 0.885740 O\n0.206626 0.441212 0.614260 O\n0.293374 0.058788 0.114260 O\n0.341533 0.049554 0.405326 O\n0.158467 0.450446 0.905326 O\n0.658467 0.950446 0.594674 O\n0.841533 0.549554 0.094674 O\n",
"nsites": 60,
"nelements": 3,
"elements": [
"Ba",
"Ta",
"O"
],
"chemical_system": "Ba-O-Ta",
"density": 6.364610820598448,
"density_atomic": 0.0544853703016206,
"volume": 1101.213035129457,
"volume_molar": 11.05276650716069,
"formula_full": "Ba16 Ta8 O36",
"formula_reduced": "Ba4Ta2O9",
"formula_anonymous": "A2B4C9",
"energy": -505.33691704,
"energy_per_atom": -8.422281950666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -480.60491704,
"band_gap": 3.9585,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003309,
"is_theoretical": false,
"updated_at": "2021-11-28T01:40:05.857000Z",
"spacegroup": 14
},
{
"id": "mp-769349",
"created_at": "2022-09-04T14:40:21.135033Z",
"structure_string": "Ba1 Ta6 O16\n1.0\n5.201546 -7.628262 0.000000\n5.201546 7.628262 0.000000\n0.000000 0.000000 3.918029\nBa Ta O\n1 6 16\ndirect\n0.599781 0.400219 0.500000 Ba\n0.007889 0.992111 0.000000 Ta\n0.369395 0.999237 0.000000 Ta\n0.794740 0.205260 0.000000 Ta\n0.247776 0.380169 0.000000 Ta\n0.000763 0.630605 0.000000 Ta\n0.619831 0.752224 0.000000 Ta\n0.568155 0.175894 0.000000 O\n0.246552 0.148959 0.000000 O\n0.017538 0.227543 0.000000 O\n0.824106 0.431845 0.000000 O\n0.477248 0.522752 0.000000 O\n0.162863 0.538265 0.000000 O\n0.851041 0.753448 0.000000 O\n0.461735 0.837137 0.000000 O\n0.143173 0.856827 0.000000 O\n0.772457 0.982462 0.000000 O\n0.274889 0.369075 0.500000 O\n0.371854 0.002921 0.500000 O\n0.003522 0.996478 0.500000 O\n0.786688 0.213312 0.500000 O\n0.997079 0.628146 0.500000 O\n0.630925 0.725111 0.500000 O\n",
"nsites": 23,
"nelements": 3,
"elements": [
"Ba",
"Ta",
"O"
],
"chemical_system": "Ba-O-Ta",
"density": 7.898833500456835,
"density_atomic": 0.07397281565788147,
"volume": 310.92503097858565,
"volume_molar": 8.141018705914798,
"formula_full": "Ba1 Ta6 O16",
"formula_reduced": "BaTa6O16",
"formula_anonymous": "AB6C16",
"energy": -229.97464094000003,
"energy_per_atom": -9.998897432173914,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -218.98264094,
"band_gap": 2.1822,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0017972,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:05.743000Z",
"spacegroup": 38
},
{
"id": "mp-773073",
"created_at": "2022-09-04T14:41:19.748408Z",
"structure_string": "Ba8 Ta7 O24\n1.0\n2.956052 -5.120032 0.000000\n2.956052 5.120032 0.000000\n0.000000 0.000000 19.184890\nBa Ta O\n8 7 24\ndirect\n0.666667 0.333333 0.249870 Ba\n0.666667 0.333333 0.852764 Ba\n0.333333 0.666667 0.983126 Ba\n0.333333 0.666667 0.503345 Ba\n0.666667 0.333333 0.633484 Ba\n0.000000 0.000000 0.131812 Ba\n0.000000 0.000000 0.758174 Ba\n0.000000 0.000000 0.365978 Ba\n0.666667 0.333333 0.060934 Ta\n0.333333 0.666667 0.183014 Ta\n0.333333 0.666667 0.318448 Ta\n0.333333 0.666667 0.694778 Ta\n0.666667 0.333333 0.438996 Ta\n0.000000 0.000000 0.562614 Ta\n0.000000 0.000000 0.936044 Ta\n0.495726 0.504274 0.740255 O\n0.337537 0.168769 0.008608 O\n0.331495 0.165748 0.498456 O\n0.503890 0.496110 0.127357 O\n0.502931 0.497069 0.377279 O\n0.503890 0.007779 0.127357 O\n0.502931 0.005863 0.377279 O\n0.495726 0.991451 0.740255 O\n0.654231 0.827116 0.250477 O\n0.994137 0.497069 0.377279 O\n0.992221 0.496110 0.127357 O\n0.831231 0.168769 0.008608 O\n0.834252 0.165748 0.498456 O\n0.672434 0.836217 0.619146 O\n0.689011 0.844505 0.884165 O\n0.008549 0.504274 0.740255 O\n0.163783 0.327566 0.619146 O\n0.831231 0.662463 0.008608 O\n0.834252 0.668505 0.498456 O\n0.155495 0.310989 0.884165 O\n0.172884 0.345769 0.250477 O\n0.155495 0.844505 0.884165 O\n0.163783 0.836217 0.619146 O\n0.172884 0.827116 0.250477 O\n",
"nsites": 39,
"nelements": 3,
"elements": [
"Ba",
"Ta",
"O"
],
"chemical_system": "Ba-O-Ta",
"density": 7.861169958054105,
"density_atomic": 0.06715688646763773,
"volume": 580.7297218699043,
"volume_molar": 8.96727212465696,
"formula_full": "Ba8 Ta7 O24",
"formula_reduced": "Ba8Ta7O24",
"formula_anonymous": "A7B8C24",
"energy": -347.59173147,
"energy_per_atom": -8.91260849923077,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -331.10373147,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0380337,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:17.922000Z",
"spacegroup": 156
},
{
"id": "mp-770239",
"created_at": "2022-09-04T14:40:05.133548Z",
"structure_string": "Ba4 Ta4 O14\n1.0\n2.041859 -13.989922 0.000000\n2.041859 13.989922 0.000000\n0.000000 0.000000 5.929341\nBa Ta O\n4 4 14\ndirect\n0.708050 0.291950 0.750000 Ba\n0.552817 0.447183 0.250000 Ba\n0.291950 0.708050 0.250000 Ba\n0.447183 0.552817 0.750000 Ba\n0.840920 0.159080 0.750000 Ta\n0.944539 0.055461 0.250000 Ta\n0.159080 0.840920 0.250000 Ta\n0.055461 0.944539 0.750000 Ta\n0.000000 0.000000 0.500000 O\n0.900093 0.099907 0.498562 O\n0.000000 0.000000 0.000000 O\n0.900093 0.099907 0.001438 O\n0.795010 0.204990 0.522142 O\n0.795010 0.204990 0.977858 O\n0.549390 0.450610 0.750000 O\n0.650865 0.349135 0.250000 O\n0.450610 0.549390 0.250000 O\n0.204990 0.795010 0.022142 O\n0.204990 0.795010 0.477858 O\n0.099907 0.900093 0.501438 O\n0.349135 0.650865 0.750000 O\n0.099907 0.900093 0.998562 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Ba",
"Ta",
"O"
],
"chemical_system": "Ba-O-Ta",
"density": 7.338712373870822,
"density_atomic": 0.06494492442205424,
"volume": 338.74856573902116,
"volume_molar": 9.272688841493176,
"formula_full": "Ba4 Ta4 O14",
"formula_reduced": "Ba2Ta2O7",
"formula_anonymous": "A2B2C7",
"energy": -200.09068619,
"energy_per_atom": -9.095031190454547,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -190.47268619,
"band_gap": 2.9092,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0045409,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:45.809000Z",
"spacegroup": 63
},
{
"id": "mp-561103",
"created_at": "2022-09-04T14:40:36.774984Z",
"structure_string": "Ba12 Ta24 O72\n1.0\n10.719072 -18.565977 0.000000\n10.719072 18.565977 0.000000\n0.000000 0.000000 3.979481\nBa Ta O\n12 24 72\ndirect\n0.817806 0.635612 0.000000 Ba\n0.333333 0.666667 0.000000 Ba\n0.500000 0.500000 0.000000 Ba\n0.666667 0.333333 0.000000 Ba\n0.817806 0.182194 0.000000 Ba\n0.182194 0.364388 0.000000 Ba\n0.500000 0.000000 0.000000 Ba\n0.635612 0.817806 0.000000 Ba\n0.000000 0.000000 0.500000 Ba\n0.182194 0.817806 0.000000 Ba\n0.000000 0.500000 0.000000 Ba\n0.364388 0.182194 0.000000 Ba\n0.163760 0.507254 0.500000 Ta\n0.308225 0.000000 0.500000 Ta\n0.000000 0.308225 0.500000 Ta\n0.691775 0.691775 0.500000 Ta\n0.203491 0.101745 0.500000 Ta\n0.836240 0.492746 0.500000 Ta\n0.691775 0.000000 0.500000 Ta\n0.163760 0.656507 0.500000 Ta\n0.796509 0.898255 0.500000 Ta\n0.898255 0.101745 0.500000 Ta\n0.000000 0.691775 0.500000 Ta\n0.507254 0.343493 0.500000 Ta\n0.656507 0.492746 0.500000 Ta\n0.656507 0.163760 0.500000 Ta\n0.343493 0.836240 0.500000 Ta\n0.343493 0.507254 0.500000 Ta\n0.492746 0.656507 0.500000 Ta\n0.492746 0.836240 0.500000 Ta\n0.101745 0.203491 0.500000 Ta\n0.836240 0.343493 0.500000 Ta\n0.898255 0.796509 0.500000 Ta\n0.308225 0.308225 0.500000 Ta\n0.101745 0.898255 0.500000 Ta\n0.507254 0.163760 0.500000 Ta\n0.493170 0.661753 0.000000 O\n0.831417 0.493170 0.000000 O\n0.105223 0.894777 0.000000 O\n0.205805 0.283875 0.500000 O\n0.894777 0.789553 0.000000 O\n0.078070 0.794195 0.500000 O\n0.237477 0.762523 0.500000 O\n0.920846 0.587265 0.500000 O\n0.000000 0.873731 0.500000 O\n0.105223 0.210447 0.000000 O\n0.000000 0.310851 0.000000 O\n0.237477 0.474954 0.500000 O\n0.383697 0.616303 0.500000 O\n0.078070 0.283875 0.500000 O\n0.412735 0.079154 0.500000 O\n0.333581 0.412735 0.500000 O\n0.666419 0.587265 0.500000 O\n0.831417 0.338247 0.000000 O\n0.587265 0.666419 0.500000 O\n0.762523 0.237477 0.500000 O\n0.794195 0.716125 0.500000 O\n0.095059 0.547530 0.500000 O\n0.716125 0.794195 0.500000 O\n0.333581 0.920846 0.500000 O\n0.310851 0.310851 0.000000 O\n0.493170 0.831417 0.000000 O\n0.452470 0.547530 0.500000 O\n0.894777 0.105223 0.000000 O\n0.920846 0.333581 0.500000 O\n0.794195 0.078070 0.500000 O\n0.716125 0.921930 0.500000 O\n0.079154 0.412735 0.500000 O\n0.338247 0.506830 0.000000 O\n0.412735 0.333581 0.500000 O\n0.000000 0.126269 0.500000 O\n0.168583 0.661753 0.000000 O\n0.547530 0.452470 0.500000 O\n0.383697 0.767395 0.500000 O\n0.873731 0.000000 0.500000 O\n0.168583 0.506830 0.000000 O\n0.689149 0.689149 0.000000 O\n0.283875 0.205805 0.500000 O\n0.232605 0.616303 0.500000 O\n0.283875 0.078070 0.500000 O\n0.689149 0.000000 0.000000 O\n0.767395 0.383697 0.500000 O\n0.474954 0.237477 0.500000 O\n0.452470 0.904941 0.500000 O\n0.666419 0.079154 0.500000 O\n0.587265 0.920846 0.500000 O\n0.904941 0.452470 0.500000 O\n0.873731 0.873731 0.500000 O\n0.506830 0.338247 0.000000 O\n0.762523 0.525046 0.500000 O\n0.661753 0.168583 0.000000 O\n0.126269 0.126269 0.500000 O\n0.921930 0.716125 0.500000 O\n0.616303 0.383697 0.500000 O\n0.921930 0.205805 0.500000 O\n0.000000 0.689149 0.000000 O\n0.616303 0.232605 0.500000 O\n0.789553 0.894777 0.000000 O\n0.310851 0.000000 0.000000 O\n0.525046 0.762523 0.500000 O\n0.547530 0.095059 0.500000 O\n0.205805 0.921930 0.500000 O\n0.126269 0.000000 0.500000 O\n0.661753 0.493170 0.000000 O\n0.079154 0.666419 0.500000 O\n0.210447 0.105223 0.000000 O\n0.506830 0.168583 0.000000 O\n0.338247 0.831417 0.000000 O\n",
"nsites": 108,
"nelements": 3,
"elements": [
"Ba",
"Ta",
"O"
],
"chemical_system": "Ba-O-Ta",
"density": 7.488172127239577,
"density_atomic": 0.06818554688467396,
"volume": 1583.9133795123248,
"volume_molar": 8.831990113954186,
"formula_full": "Ba12 Ta24 O72",
"formula_reduced": "BaTa2O6",
"formula_anonymous": "AB2C6",
"energy": -1035.55310515,
"energy_per_atom": -9.588454677314814,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -986.08910515,
"band_gap": 2.1258,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.008121,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:03.378000Z",
"spacegroup": 191
},
{
"id": "mp-548469",
"created_at": "2022-09-04T14:44:16.437434Z",
"structure_string": "Ba2 Zn2 S2 O2\n1.0\n1.995856 -6.519793 0.000000\n1.995856 6.519793 0.000000\n0.000000 0.000000 6.196435\nBa Zn S O\n2 2 2 2\ndirect\n0.892088 0.107912 0.750000 Ba\n0.107912 0.892088 0.250000 Ba\n0.401512 0.598488 0.250000 Zn\n0.598488 0.401512 0.750000 Zn\n0.806508 0.193492 0.250000 S\n0.193492 0.806508 0.750000 S\n0.500000 0.500000 0.500000 O\n0.500000 0.500000 0.000000 O\n",
"nsites": 8,
"nelements": 4,
"elements": [
"Ba",
"Zn",
"S",
"O"
],
"chemical_system": "Ba-O-S-Zn",
"density": 5.165024817928211,
"density_atomic": 0.049608384186318855,
"volume": 161.26306331513743,
"volume_molar": 12.139360833406872,
"formula_full": "Ba2 Zn2 S2 O2",
"formula_reduced": "BaZnSO",
"formula_anonymous": "ABCD",
"energy": -41.15063819,
"energy_per_atom": -5.14382977375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -38.77063819,
"band_gap": 2.2367,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.000141,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:38.948000Z",
"spacegroup": 63
},
{
"id": "mp-556461",
"created_at": "2022-09-04T14:39:24.943512Z",
"structure_string": "Ba24 V16 S44 O20\n1.0\n7.688885 0.000000 0.000000\n0.000000 14.079603 0.000000\n0.000000 0.000000 23.616502\nBa V S O\n24 16 44 20\ndirect\n0.787110 0.250000 0.150517 Ba\n0.290401 0.983238 0.073675 Ba\n0.420742 0.419646 0.275608 Ba\n0.920742 0.919646 0.224392 Ba\n0.287110 0.750000 0.349483 Ba\n0.709599 0.483238 0.926325 Ba\n0.209599 0.516762 0.573675 Ba\n0.290401 0.516762 0.073675 Ba\n0.079258 0.080354 0.775608 Ba\n0.709599 0.016762 0.926325 Ba\n0.188524 0.250000 0.957507 Ba\n0.579258 0.580354 0.724392 Ba\n0.790401 0.483238 0.426325 Ba\n0.212890 0.750000 0.849483 Ba\n0.688524 0.750000 0.542493 Ba\n0.811476 0.750000 0.042493 Ba\n0.311476 0.250000 0.457507 Ba\n0.420742 0.080354 0.275608 Ba\n0.579258 0.919646 0.724392 Ba\n0.920742 0.580354 0.224392 Ba\n0.790401 0.016762 0.426325 Ba\n0.079258 0.419646 0.775608 Ba\n0.209599 0.983238 0.573675 Ba\n0.712890 0.250000 0.650517 Ba\n0.200323 0.250000 0.661906 V\n0.705176 0.994485 0.580430 V\n0.799677 0.750000 0.338094 V\n0.083558 0.750000 0.666090 V\n0.294824 0.005515 0.419570 V\n0.416442 0.750000 0.166090 V\n0.294824 0.494485 0.419570 V\n0.794824 0.994485 0.080430 V\n0.205176 0.005515 0.919570 V\n0.705176 0.505515 0.580430 V\n0.299677 0.250000 0.161906 V\n0.916442 0.250000 0.333910 V\n0.794824 0.505515 0.080430 V\n0.700323 0.750000 0.838094 V\n0.583558 0.250000 0.833910 V\n0.205176 0.494485 0.919570 V\n0.301560 0.250000 0.828403 S\n0.138053 0.538764 0.346328 S\n0.138053 0.961236 0.346328 S\n0.411577 0.883016 0.461615 S\n0.198440 0.250000 0.328403 S\n0.906898 0.750000 0.422888 S\n0.182138 0.623226 0.707105 S\n0.848340 0.250000 0.422624 S\n0.857052 0.622284 0.823563 S\n0.088423 0.883016 0.961615 S\n0.361947 0.961236 0.846328 S\n0.682138 0.123226 0.792895 S\n0.588423 0.383016 0.538385 S\n0.642948 0.622284 0.323563 S\n0.861947 0.038764 0.653672 S\n0.357052 0.377716 0.676437 S\n0.142948 0.377716 0.176437 S\n0.911577 0.116984 0.038385 S\n0.348340 0.750000 0.077376 S\n0.593102 0.750000 0.922888 S\n0.861947 0.461236 0.653672 S\n0.588423 0.116984 0.538385 S\n0.682138 0.376774 0.792895 S\n0.817862 0.123226 0.292895 S\n0.638053 0.038764 0.153672 S\n0.142948 0.122284 0.176437 S\n0.317862 0.876774 0.207105 S\n0.182138 0.876774 0.707105 S\n0.088423 0.616984 0.961615 S\n0.651660 0.250000 0.922624 S\n0.817862 0.376774 0.292895 S\n0.911577 0.383016 0.038385 S\n0.406898 0.250000 0.077112 S\n0.801560 0.750000 0.671597 S\n0.638053 0.461236 0.153672 S\n0.357052 0.122284 0.676437 S\n0.151660 0.750000 0.577376 S\n0.093102 0.250000 0.577112 S\n0.857052 0.877716 0.823563 S\n0.411577 0.616984 0.461615 S\n0.642948 0.877716 0.323563 S\n0.317862 0.623226 0.207105 S\n0.361947 0.538764 0.846328 S\n0.698440 0.750000 0.171597 S\n0.453103 0.417233 0.396214 O\n0.161723 0.436136 0.466840 O\n0.046897 0.082767 0.896214 O\n0.953102 0.917233 0.103786 O\n0.531991 0.750000 0.790191 O\n0.661723 0.563864 0.033160 O\n0.838277 0.563864 0.533160 O\n0.161723 0.063864 0.466840 O\n0.338277 0.063864 0.966840 O\n0.453103 0.082767 0.396214 O\n0.338277 0.436136 0.966840 O\n0.546898 0.582767 0.603786 O\n0.953102 0.582767 0.103786 O\n0.031991 0.250000 0.709809 O\n0.046897 0.417233 0.896214 O\n0.661723 0.936136 0.033160 O\n0.968009 0.750000 0.290191 O\n0.546898 0.917233 0.603786 O\n0.838277 0.936136 0.533160 O\n0.468009 0.250000 0.209809 O\n",
"nsites": 104,
"nelements": 4,
"elements": [
"Ba",
"V",
"S",
"O"
],
"chemical_system": "Ba-O-S-V",
"density": 3.794228324302943,
"density_atomic": 0.04067841221571001,
"volume": 2556.6386280887136,
"volume_molar": 14.804267010388005,
"formula_full": "Ba24 V16 S44 O20",
"formula_reduced": "Ba6V4S11O5",
"formula_anonymous": "A4B5C6D11",
"energy": -682.30727942,
"energy_per_atom": -6.5606469175,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -619.23527942,
"band_gap": 1.7825,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0018126,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:39.542000Z",
"spacegroup": 62
},
{
"id": "mp-18000",
"created_at": "2022-09-04T14:47:28.159306Z",
"structure_string": "Ba6 V4 S8 O6\n1.0\n0.011371 0.008018 6.071501\n5.166649 8.946353 0.021309\n-5.139877 8.930897 0.002155\nBa V S O\n6 4 8 6\ndirect\n0.171243 0.931689 0.690710 Ba\n0.671547 0.309199 0.622895 Ba\n0.671123 0.621973 0.068222 Ba\n0.171679 0.377632 0.931889 Ba\n0.171692 0.691115 0.377095 Ba\n0.671203 0.068551 0.309155 Ba\n0.807606 0.666607 0.666697 V\n0.439594 0.000329 0.999867 V\n0.307583 0.333494 0.333252 V\n0.939747 0.999850 0.999965 V\n0.940371 0.333189 0.333399 S\n0.440390 0.666808 0.666644 S\n0.188772 0.788927 0.036077 S\n0.688443 0.963866 0.825720 S\n0.691655 0.211082 0.963839 S\n0.191600 0.036045 0.174459 S\n0.193228 0.173943 0.790134 S\n0.686527 0.826150 0.209746 S\n0.408138 0.376032 0.159195 O\n0.907839 0.840276 0.535114 O\n0.908530 0.535312 0.624303 O\n0.407745 0.464382 0.375968 O\n0.408293 0.159500 0.464831 O\n0.908072 0.624048 0.840823 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Ba",
"V",
"S",
"O"
],
"chemical_system": "Ba-O-S-V",
"density": 4.097596931064371,
"density_atomic": 0.0429077149034903,
"volume": 559.3399707717302,
"volume_molar": 14.035100152840188,
"formula_full": "Ba6 V4 S8 O6",
"formula_reduced": "Ba3V2S4O3",
"formula_anonymous": "A2B3C3D4",
"energy": -165.11220951,
"energy_per_atom": -6.879675396250001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -150.16620951,
"band_gap": 0.4239000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0404477,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:10.282000Z",
"spacegroup": 173
}
]
}