HTTP 200 OK
Allow: GET, HEAD, OPTIONS
Content-Type: application/json
Vary: Accept
{
"count": 1013513,
"next": "https://simmate.org/third-parties/OqmdStructure/?format=api&ordering=-nsites&page=45",
"previous": "https://simmate.org/third-parties/OqmdStructure/?format=api&ordering=-nsites&page=43",
"results": [
{
"id": "oqmd-1282600",
"created_at": "2022-09-04T15:42:24.541608Z",
"updated_at": "2022-09-04T15:42:24.541649Z",
"structure_string": "Li12 Ir12 Se8 O48\n1.0\n-5.825999 5.825999 5.825999\n5.825999 -5.825999 5.825999\n5.825999 5.825999 -5.825999\nIr Li O Se\n12 12 48 8\ndirect\n0.250000 0.375000 0.125000 Ir\n0.375000 0.750000 0.125000 Ir\n0.375000 0.125000 0.250000 Ir\n0.875000 0.625000 0.250000 Ir\n0.750000 0.125000 0.375000 Ir\n0.125000 0.250000 0.375000 Ir\n0.875000 0.750000 0.625000 Ir\n0.250000 0.875000 0.625000 Ir\n0.125000 0.375000 0.750000 Ir\n0.625000 0.875000 0.750000 Ir\n0.625000 0.250000 0.875000 Ir\n0.750000 0.625000 0.875000 Ir\n0.875000 0.250000 0.125000 Li\n0.750000 0.875000 0.125000 Li\n0.625000 0.375000 0.250000 Li\n0.125000 0.875000 0.250000 Li\n0.250000 0.625000 0.375000 Li\n0.625000 0.750000 0.375000 Li\n0.375000 0.250000 0.625000 Li\n0.750000 0.375000 0.625000 Li\n0.875000 0.125000 0.750000 Li\n0.375000 0.625000 0.750000 Li\n0.250000 0.125000 0.875000 Li\n0.125000 0.750000 0.875000 Li\n0.644345 0.157786 0.002069 O\n0.857724 0.844284 0.002069 O\n0.155716 0.657786 0.013441 O\n0.357724 0.355655 0.013441 O\n0.486559 0.144345 0.142276 O\n0.155716 0.997931 0.142276 O\n0.142276 0.486559 0.144345 O\n0.502069 0.657786 0.144345 O\n0.657786 0.013441 0.155716 O\n0.997931 0.142276 0.155716 O\n0.655716 0.513441 0.157786 O\n0.002069 0.644345 0.157786 O\n0.855655 0.497931 0.342214 O\n0.986559 0.844284 0.342214 O\n0.486559 0.842214 0.344284 O\n0.357724 0.502069 0.344284 O\n0.013441 0.357724 0.355655 O\n0.842214 0.997931 0.355655 O\n0.355655 0.013441 0.357724 O\n0.502069 0.344284 0.357724 O\n0.144345 0.142276 0.486559 O\n0.842214 0.344284 0.486559 O\n0.655716 0.642276 0.497931 O\n0.342214 0.855655 0.497931 O\n0.657786 0.144345 0.502069 O\n0.344284 0.357724 0.502069 O\n0.157786 0.655716 0.513441 O\n0.855655 0.857724 0.513441 O\n0.497931 0.655716 0.642276 O\n0.644345 0.986559 0.642276 O\n0.157786 0.002069 0.644345 O\n0.986559 0.642276 0.644345 O\n0.513441 0.157786 0.655716 O\n0.642276 0.497931 0.655716 O\n0.013441 0.155716 0.657786 O\n0.144345 0.502069 0.657786 O\n0.997931 0.355655 0.842214 O\n0.344284 0.486559 0.842214 O\n0.002069 0.857724 0.844284 O\n0.342214 0.986559 0.844284 O\n0.497931 0.342214 0.855655 O\n0.857724 0.513441 0.855655 O\n0.844284 0.002069 0.857724 O\n0.513441 0.855655 0.857724 O\n0.844284 0.342214 0.986559 O\n0.642276 0.644345 0.986559 O\n0.142276 0.155716 0.997931 O\n0.355655 0.842214 0.997931 O\n0.000000 0.000000 0.000000 Se\n0.500000 0.000000 0.000000 Se\n0.000000 0.500000 0.000000 Se\n0.500000 0.500000 0.000000 Se\n0.000000 0.000000 0.500000 Se\n0.500000 0.000000 0.500000 Se\n0.000000 0.500000 0.500000 Se\n0.500000 0.500000 0.500000 Se\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Ir",
"Li",
"O",
"Se"
],
"chemical_system": "Ir-Li-O-Se",
"density": 7.955458409129651,
"density_atomic": 0.10113902867690518,
"volume": 790.990392596758,
"volume_molar": 5.954319355031674,
"formula_full": "Li12 Ir12 Se8 O48",
"formula_reduced": "Li3Ir3(SeO6)2",
"formula_anonymous": "A2B3C3D12",
"formation_energy": -0.869466206277252,
"spacegroup": 230
},
{
"id": "oqmd-675465",
"created_at": "2022-09-04T15:16:18.294861Z",
"updated_at": "2022-09-04T15:16:18.294880Z",
"structure_string": "Li12 Sc12 Bi8 O48\n1.0\n6.076741 6.076741 6.076741\n-6.076741 6.076741 -6.076741\n-6.076741 -6.076741 6.076741\nBi Li O Sc\n8 12 48 12\ndirect\n0.000000 0.000000 0.000000 Bi\n0.500000 0.000000 0.000000 Bi\n0.000000 0.500000 0.000000 Bi\n0.500000 0.500000 0.000000 Bi\n0.000000 0.000000 0.500000 Bi\n0.500000 0.000000 0.500000 Bi\n0.000000 0.500000 0.500000 Bi\n0.500000 0.500000 0.500000 Bi\n0.750000 0.375000 0.125000 Li\n0.875000 0.750000 0.125000 Li\n0.125000 0.375000 0.250000 Li\n0.625000 0.875000 0.250000 Li\n0.250000 0.125000 0.375000 Li\n0.625000 0.250000 0.375000 Li\n0.375000 0.750000 0.625000 Li\n0.750000 0.875000 0.625000 Li\n0.375000 0.125000 0.750000 Li\n0.875000 0.625000 0.750000 Li\n0.125000 0.250000 0.875000 Li\n0.250000 0.625000 0.875000 Li\n0.318453 0.411480 0.045366 O\n0.226914 0.633887 0.045366 O\n0.954633 0.181547 0.088520 O\n0.633888 0.906974 0.088521 O\n0.866113 0.911480 0.093027 O\n0.726914 0.181547 0.093028 O\n0.588520 0.406973 0.133887 O\n0.045367 0.726914 0.133887 O\n0.226914 0.093027 0.181547 O\n0.454634 0.088521 0.181548 O\n0.593027 0.681547 0.226914 O\n0.133888 0.545367 0.226915 O\n0.318452 0.406973 0.273086 O\n0.454634 0.866113 0.273086 O\n0.906973 0.773085 0.318452 O\n0.911480 0.545367 0.318453 O\n0.593028 0.411480 0.366112 O\n0.273086 0.954633 0.366113 O\n0.088521 0.133888 0.406973 O\n0.818454 0.273086 0.406974 O\n0.818453 0.045366 0.411480 O\n0.093027 0.366113 0.411480 O\n0.588520 0.681547 0.454634 O\n0.366113 0.773086 0.454634 O\n0.633888 0.226914 0.545367 O\n0.411480 0.318452 0.545367 O\n0.906974 0.633888 0.588520 O\n0.181548 0.954633 0.588521 O\n0.181547 0.726914 0.593028 O\n0.911480 0.866113 0.593028 O\n0.726914 0.045366 0.633887 O\n0.406973 0.588520 0.633887 O\n0.093027 0.226914 0.681547 O\n0.088520 0.454634 0.681547 O\n0.545367 0.133887 0.726914 O\n0.681547 0.593028 0.726914 O\n0.406973 0.318453 0.773086 O\n0.866113 0.454634 0.773086 O\n0.545367 0.911480 0.818453 O\n0.773086 0.906974 0.818454 O\n0.954633 0.273086 0.866112 O\n0.411480 0.593027 0.866113 O\n0.133888 0.088520 0.906974 O\n0.273086 0.818453 0.906974 O\n0.045366 0.818453 0.911480 O\n0.366113 0.093028 0.911480 O\n0.773085 0.366112 0.954633 O\n0.681547 0.588520 0.954633 O\n0.375000 0.250000 0.125000 Sc\n0.250000 0.875000 0.125000 Sc\n0.875000 0.125000 0.250000 Sc\n0.375000 0.625000 0.250000 Sc\n0.125000 0.750000 0.375000 Sc\n0.750000 0.625000 0.375000 Sc\n0.875000 0.250000 0.625000 Sc\n0.250000 0.375000 0.625000 Sc\n0.625000 0.375000 0.750000 Sc\n0.125000 0.875000 0.750000 Sc\n0.750000 0.125000 0.875000 Sc\n0.625000 0.750000 0.875000 Sc\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Bi",
"Li",
"O",
"Sc"
],
"chemical_system": "Bi-Li-O-Sc",
"density": 5.665835904610569,
"density_atomic": 0.08912875012091276,
"volume": 897.5779408044135,
"volume_molar": 6.756675878243907,
"formula_full": "Li12 Sc12 Bi8 O48",
"formula_reduced": "Li3Sc3(BiO6)2",
"formula_anonymous": "A2B3C3D12",
"formation_energy": -2.16256199852725,
"spacegroup": 230
},
{
"id": "oqmd-678041",
"created_at": "2022-09-04T15:16:52.933389Z",
"updated_at": "2022-09-04T15:16:52.933414Z",
"structure_string": "Li12 Fe8 Mo12 O48\n1.0\n5.732045 5.732045 5.732045\n-5.732045 5.732045 -5.732045\n-5.732045 -5.732045 5.732045\nFe Li Mo O\n8 12 12 48\ndirect\n0.000000 0.000000 0.000000 Fe\n0.500000 0.000000 0.000000 Fe\n0.000000 0.500000 0.000000 Fe\n0.500000 0.500000 0.000000 Fe\n0.000000 0.000000 0.500000 Fe\n0.500000 0.500000 0.500000 Fe\n0.500000 0.000000 0.500000 Fe\n0.000000 0.500000 0.500000 Fe\n0.750000 0.375001 0.125000 Li\n0.874999 0.749999 0.125000 Li\n0.125000 0.375000 0.250000 Li\n0.624999 0.874999 0.250000 Li\n0.250000 0.125000 0.375000 Li\n0.625000 0.250000 0.375001 Li\n0.375000 0.750000 0.625000 Li\n0.750000 0.875001 0.625000 Li\n0.375001 0.125000 0.750000 Li\n0.875001 0.625000 0.750000 Li\n0.250000 0.624999 0.874999 Li\n0.125001 0.250001 0.875001 Li\n0.375000 0.250000 0.125000 Mo\n0.250001 0.875001 0.125001 Mo\n0.375001 0.625000 0.250000 Mo\n0.875001 0.125001 0.250001 Mo\n0.750000 0.625000 0.375000 Mo\n0.125000 0.750000 0.375001 Mo\n0.874999 0.250000 0.624999 Mo\n0.250000 0.375001 0.625000 Mo\n0.125000 0.874999 0.749999 Mo\n0.625000 0.375000 0.750000 Mo\n0.749999 0.125000 0.874999 Mo\n0.625000 0.750000 0.875001 Mo\n0.225598 0.631517 0.046662 O\n0.321064 0.415144 0.046662 O\n0.631517 0.905920 0.084855 O\n0.953338 0.178935 0.084856 O\n0.725597 0.178935 0.094080 O\n0.868482 0.915145 0.094080 O\n0.584856 0.405921 0.131518 O\n0.046662 0.725597 0.131518 O\n0.453337 0.084855 0.178934 O\n0.225598 0.094080 0.178935 O\n0.131517 0.546662 0.225597 O\n0.594079 0.678935 0.225598 O\n0.453337 0.868482 0.274402 O\n0.321065 0.405920 0.274403 O\n0.915144 0.546662 0.321064 O\n0.905920 0.774403 0.321065 O\n0.274403 0.953338 0.368482 O\n0.594079 0.415145 0.368483 O\n0.084855 0.131517 0.405920 O\n0.821064 0.274402 0.405920 O\n0.094080 0.368482 0.415144 O\n0.821065 0.046662 0.415145 O\n0.584855 0.678935 0.453337 O\n0.368482 0.774403 0.453338 O\n0.631517 0.225598 0.546662 O\n0.415145 0.321065 0.546662 O\n0.178934 0.953338 0.584855 O\n0.905920 0.631517 0.584856 O\n0.178935 0.725597 0.594079 O\n0.915145 0.868482 0.594079 O\n0.405920 0.584855 0.631517 O\n0.725598 0.046662 0.631518 O\n0.094080 0.225598 0.678935 O\n0.084855 0.453337 0.678935 O\n0.546662 0.131518 0.725597 O\n0.678935 0.594079 0.725597 O\n0.405921 0.321064 0.774403 O\n0.868482 0.453337 0.774403 O\n0.774403 0.905920 0.821064 O\n0.546662 0.915145 0.821065 O\n0.415144 0.594079 0.868482 O\n0.953338 0.274403 0.868483 O\n0.131518 0.084856 0.905920 O\n0.274403 0.821066 0.905920 O\n0.368483 0.094080 0.915145 O\n0.046662 0.821065 0.915145 O\n0.774403 0.368483 0.953338 O\n0.678935 0.584856 0.953338 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Fe",
"Li",
"Mo",
"O"
],
"chemical_system": "Fe-Li-Mo-O",
"density": 5.3988701520561095,
"density_atomic": 0.10619430379017253,
"volume": 753.3360749562481,
"volume_molar": 5.670869853715547,
"formula_full": "Li12 Fe8 Mo12 O48",
"formula_reduced": "Li3Fe2(MoO4)3",
"formula_anonymous": "A2B3C3D12",
"formation_energy": -1.79517314411868,
"spacegroup": 230
},
{
"id": "oqmd-1038946",
"created_at": "2022-09-04T15:31:13.309621Z",
"updated_at": "2022-09-04T15:31:13.309648Z",
"structure_string": "Gd8 Hg12 Au12 O48\n1.0\n6.828470 6.828470 6.828470\n-6.828470 6.828470 -6.828470\n-6.828470 -6.828470 6.828470\nAu Gd Hg O\n12 8 12 48\ndirect\n0.750000 0.374999 0.125000 Au\n0.875001 0.750000 0.125000 Au\n0.125000 0.375001 0.250000 Au\n0.625000 0.875001 0.250000 Au\n0.624999 0.250000 0.374999 Au\n0.250000 0.125000 0.375001 Au\n0.375001 0.750000 0.624999 Au\n0.750000 0.874998 0.624999 Au\n0.374999 0.125000 0.750000 Au\n0.874998 0.624999 0.750000 Au\n0.124999 0.249999 0.874998 Au\n0.250000 0.625000 0.875001 Au\n0.000000 0.000000 0.000000 Gd\n0.500001 0.000000 0.000000 Gd\n0.499999 0.499999 0.000000 Gd\n0.000000 0.500001 0.000000 Gd\n0.499999 0.000000 0.499999 Gd\n0.000000 0.499999 0.499999 Gd\n0.000000 0.000000 0.500001 Gd\n0.500001 0.500001 0.500001 Gd\n0.249999 0.874998 0.124999 Hg\n0.375001 0.250000 0.125000 Hg\n0.874998 0.124999 0.249999 Hg\n0.374999 0.624999 0.250000 Hg\n0.125000 0.750000 0.374999 Hg\n0.750000 0.624999 0.375001 Hg\n0.250000 0.374999 0.624999 Hg\n0.875001 0.250000 0.625000 Hg\n0.624999 0.375001 0.750000 Hg\n0.125000 0.875001 0.750000 Hg\n0.624999 0.750000 0.874998 Hg\n0.750000 0.125000 0.875001 Hg\n0.199411 0.649279 0.024294 O\n0.324882 0.375015 0.024295 O\n0.699413 0.175118 0.050133 O\n0.850721 0.875015 0.050133 O\n0.975705 0.175118 0.124985 O\n0.649279 0.949868 0.124986 O\n0.624984 0.449867 0.149279 O\n0.024295 0.699413 0.149279 O\n0.199412 0.050133 0.175118 O\n0.475706 0.124986 0.175118 O\n0.550133 0.675117 0.199412 O\n0.149279 0.524295 0.199413 O\n0.475705 0.850720 0.300587 O\n0.324882 0.449868 0.300589 O\n0.875015 0.524294 0.324882 O\n0.949867 0.800588 0.324882 O\n0.550134 0.375016 0.350721 O\n0.300588 0.975705 0.350721 O\n0.824882 0.024294 0.375014 O\n0.050133 0.350721 0.375015 O\n0.824882 0.300587 0.449867 O\n0.124986 0.149279 0.449868 O\n0.350721 0.800587 0.475705 O\n0.624986 0.675118 0.475706 O\n0.649279 0.199412 0.524295 O\n0.375016 0.324882 0.524295 O\n0.175118 0.699411 0.550133 O\n0.875016 0.850721 0.550134 O\n0.949867 0.649279 0.624984 O\n0.175118 0.975705 0.624985 O\n0.699412 0.024295 0.649279 O\n0.449868 0.624986 0.649279 O\n0.124984 0.475705 0.675117 O\n0.050132 0.199411 0.675118 O\n0.524294 0.149279 0.699411 O\n0.675118 0.550134 0.699413 O\n0.449867 0.324882 0.800587 O\n0.850721 0.475706 0.800589 O\n0.524295 0.875016 0.824882 O\n0.800587 0.949867 0.824882 O\n0.375015 0.550133 0.850720 O\n0.975707 0.300589 0.850721 O\n0.024295 0.824882 0.875015 O\n0.350721 0.050133 0.875016 O\n0.149280 0.124985 0.949867 O\n0.300589 0.824882 0.949868 O\n0.675117 0.624984 0.975705 O\n0.800588 0.350721 0.975705 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Au",
"Gd",
"Hg",
"O"
],
"chemical_system": "Au-Gd-Hg-O",
"density": 8.86163375156008,
"density_atomic": 0.06281448138603946,
"volume": 1273.591666041838,
"volume_molar": 9.587185354583577,
"formula_full": "Gd8 Hg12 Au12 O48",
"formula_reduced": "Gd2Hg3(AuO4)3",
"formula_anonymous": "A2B3C3D12",
"formation_energy": -0.883769555522193,
"spacegroup": 230
},
{
"id": "oqmd-1282678",
"created_at": "2022-09-04T15:42:24.830905Z",
"updated_at": "2022-09-04T15:42:24.830935Z",
"structure_string": "Li12 Te8 Mo12 O48\n1.0\n9.914856 0.000000 0.000000\n-3.304952 9.347816 0.000000\n-3.304952 -4.673908 8.095446\nLi Mo O Te\n12 12 48 8\ndirect\n0.749999 0.375000 0.125000 Li\n0.875000 0.750000 0.125000 Li\n0.125000 0.375000 0.250000 Li\n0.625000 0.875000 0.250000 Li\n0.250000 0.125000 0.375000 Li\n0.625000 0.250000 0.375001 Li\n0.375000 0.749999 0.625000 Li\n0.749999 0.875000 0.625000 Li\n0.375000 0.125000 0.749999 Li\n0.875000 0.625000 0.749999 Li\n0.125001 0.250000 0.875000 Li\n0.250000 0.625000 0.875000 Li\n0.375000 0.250000 0.125000 Mo\n0.250000 0.875000 0.125001 Mo\n0.875000 0.125001 0.250000 Mo\n0.375001 0.625000 0.250000 Mo\n0.749999 0.625000 0.375000 Mo\n0.125000 0.749999 0.375000 Mo\n0.875000 0.250000 0.625000 Mo\n0.250000 0.375001 0.625000 Mo\n0.625000 0.375000 0.749999 Mo\n0.125000 0.875000 0.750000 Mo\n0.750000 0.125000 0.875000 Mo\n0.625000 0.749999 0.875000 Mo\n0.324483 0.407536 0.029496 O\n0.205013 0.621961 0.029496 O\n0.705013 0.175517 0.083052 O\n0.878041 0.907536 0.083053 O\n0.621960 0.916947 0.092464 O\n0.970505 0.175517 0.092465 O\n0.592464 0.416948 0.121959 O\n0.029496 0.705013 0.121960 O\n0.205012 0.083053 0.175517 O\n0.470504 0.092464 0.175517 O\n0.121960 0.529496 0.205012 O\n0.583052 0.675516 0.205012 O\n0.324484 0.416948 0.294987 O\n0.470504 0.878040 0.294987 O\n0.907535 0.529495 0.324483 O\n0.916948 0.794988 0.324484 O\n0.583052 0.407536 0.378040 O\n0.294988 0.970505 0.378040 O\n0.824483 0.029496 0.407536 O\n0.083053 0.378040 0.407536 O\n0.092464 0.121960 0.416948 O\n0.824483 0.294987 0.416948 O\n0.592464 0.675517 0.470504 O\n0.378040 0.794988 0.470505 O\n0.621960 0.205012 0.529496 O\n0.407536 0.324484 0.529496 O\n0.175517 0.705012 0.583052 O\n0.907535 0.878040 0.583052 O\n0.916948 0.621960 0.592464 O\n0.175517 0.970505 0.592464 O\n0.705013 0.029496 0.621960 O\n0.416948 0.592464 0.621961 O\n0.092464 0.470504 0.675516 O\n0.083053 0.205013 0.675517 O\n0.529495 0.121959 0.705012 O\n0.675517 0.583052 0.705013 O\n0.878040 0.470504 0.794987 O\n0.416948 0.324483 0.794988 O\n0.529496 0.907535 0.824483 O\n0.794988 0.916948 0.824483 O\n0.970504 0.294987 0.878040 O\n0.407536 0.583052 0.878040 O\n0.378039 0.083052 0.907535 O\n0.029496 0.824483 0.907536 O\n0.294987 0.824483 0.916947 O\n0.121960 0.092465 0.916948 O\n0.794988 0.378040 0.970505 O\n0.675516 0.592464 0.970505 O\n0.000000 0.000000 0.000000 Te\n0.500000 0.000000 0.000000 Te\n0.000000 0.500000 0.000000 Te\n0.500000 0.500000 0.000000 Te\n0.000000 0.000000 0.500000 Te\n0.500000 0.000000 0.500000 Te\n0.000000 0.500000 0.500000 Te\n0.500000 0.500000 0.500000 Te\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Li",
"Mo",
"O",
"Te"
],
"chemical_system": "Li-Mo-O-Te",
"density": 6.691125884412618,
"density_atomic": 0.1066234278205328,
"volume": 750.3041464269464,
"volume_molar": 5.648046478243403,
"formula_full": "Li12 Te8 Mo12 O48",
"formula_reduced": "Li3Te2(MoO4)3",
"formula_anonymous": "A2B3C3D12",
"formation_energy": -1.60001547798558,
"spacegroup": 230
},
{
"id": "oqmd-1282624",
"created_at": "2022-09-04T15:42:24.807429Z",
"updated_at": "2022-09-04T15:42:24.807452Z",
"structure_string": "Li12 Mo12 Se8 O48\n1.0\n9.648195 0.000000 0.000000\n-3.216065 9.096406 0.000000\n-3.216065 -4.548203 7.877718\nLi Mo O Se\n12 12 48 8\ndirect\n0.875000 0.750000 0.125000 Li\n0.749999 0.374999 0.125001 Li\n0.125000 0.375000 0.250000 Li\n0.625000 0.875000 0.250000 Li\n0.250000 0.125000 0.375000 Li\n0.625001 0.250000 0.375000 Li\n0.375000 0.749999 0.624999 Li\n0.749999 0.874999 0.625001 Li\n0.374999 0.125001 0.749999 Li\n0.874999 0.625001 0.749999 Li\n0.125000 0.249999 0.874999 Li\n0.250000 0.625000 0.875000 Li\n0.375000 0.250000 0.125000 Mo\n0.249999 0.874999 0.125000 Mo\n0.874999 0.125000 0.249999 Mo\n0.375000 0.625001 0.250000 Mo\n0.125001 0.749999 0.374999 Mo\n0.749999 0.624999 0.375000 Mo\n0.875000 0.250000 0.625000 Mo\n0.250000 0.375000 0.625001 Mo\n0.624999 0.375000 0.749999 Mo\n0.125000 0.875000 0.750000 Mo\n0.625001 0.749999 0.874999 Mo\n0.750000 0.125000 0.875000 Mo\n0.329212 0.407686 0.023935 O\n0.194723 0.616249 0.023936 O\n0.694723 0.170787 0.078474 O\n0.883752 0.907687 0.078474 O\n0.616248 0.921526 0.092312 O\n0.976064 0.170787 0.092314 O\n0.592313 0.421526 0.116248 O\n0.023936 0.694723 0.116249 O\n0.476064 0.092312 0.170786 O\n0.194723 0.078474 0.170787 O\n0.116248 0.523936 0.194723 O\n0.578473 0.670786 0.194723 O\n0.476064 0.883750 0.305277 O\n0.329214 0.421526 0.305277 O\n0.907687 0.523936 0.329212 O\n0.921526 0.805277 0.329214 O\n0.305277 0.976064 0.383751 O\n0.578474 0.407688 0.383752 O\n0.078474 0.383751 0.407686 O\n0.829213 0.023936 0.407687 O\n0.092312 0.116248 0.421526 O\n0.829213 0.305277 0.421527 O\n0.592313 0.670787 0.476064 O\n0.383751 0.805276 0.476065 O\n0.616249 0.194723 0.523936 O\n0.407688 0.329214 0.523936 O\n0.907687 0.883751 0.578474 O\n0.170787 0.694723 0.578475 O\n0.170786 0.976064 0.592312 O\n0.921527 0.616249 0.592313 O\n0.694722 0.023935 0.616248 O\n0.421526 0.592313 0.616249 O\n0.092313 0.476064 0.670786 O\n0.078474 0.194723 0.670787 O\n0.523936 0.116248 0.694723 O\n0.670787 0.578474 0.694723 O\n0.421526 0.329212 0.805276 O\n0.883751 0.476064 0.805276 O\n0.523936 0.907687 0.829213 O\n0.805276 0.921527 0.829213 O\n0.407686 0.578473 0.883750 O\n0.976064 0.305277 0.883752 O\n0.383751 0.078474 0.907687 O\n0.023935 0.829213 0.907687 O\n0.305277 0.829214 0.921526 O\n0.116250 0.092314 0.921527 O\n0.805277 0.383752 0.976064 O\n0.670786 0.592313 0.976064 O\n0.000000 0.000000 0.000000 Se\n0.500001 0.000000 0.000000 Se\n0.499999 0.499999 0.000000 Se\n0.000000 0.500001 0.000000 Se\n0.499999 0.000000 0.499999 Se\n0.000000 0.499999 0.499999 Se\n0.000000 0.000000 0.500001 Se\n0.500001 0.500001 0.500001 Se\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Li",
"Mo",
"O",
"Se"
],
"chemical_system": "Li-Mo-O-Se",
"density": 6.326817819547005,
"density_atomic": 0.11571073395862654,
"volume": 691.3792460136391,
"volume_molar": 5.204478922546004,
"formula_full": "Li12 Mo12 Se8 O48",
"formula_reduced": "Li3Mo3(SeO6)2",
"formula_anonymous": "A2B3C3D12",
"formation_energy": -1.52645759540225,
"spacegroup": 230
},
{
"id": "oqmd-1282648",
"created_at": "2022-09-04T15:42:24.572308Z",
"updated_at": "2022-09-04T15:42:24.572331Z",
"structure_string": "Li12 Ru12 Se8 O48\n1.0\n-5.805302 5.805302 5.805302\n5.805302 -5.805302 5.805302\n5.805302 5.805302 -5.805302\nLi O Ru Se\n12 48 12 8\ndirect\n0.875000 0.250000 0.125000 Li\n0.750000 0.875000 0.125000 Li\n0.625000 0.375000 0.250000 Li\n0.125000 0.875000 0.250000 Li\n0.250000 0.625000 0.375000 Li\n0.625000 0.750000 0.375000 Li\n0.375000 0.250000 0.625000 Li\n0.750000 0.375000 0.625000 Li\n0.875000 0.125000 0.750000 Li\n0.375000 0.625000 0.750000 Li\n0.250000 0.125000 0.875000 Li\n0.125000 0.750000 0.875000 Li\n0.644345 0.157786 0.002069 O\n0.857724 0.844284 0.002069 O\n0.357724 0.355655 0.013441 O\n0.155716 0.657786 0.013441 O\n0.486559 0.144345 0.142276 O\n0.155716 0.997931 0.142276 O\n0.142276 0.486559 0.144345 O\n0.502069 0.657786 0.144345 O\n0.657786 0.013441 0.155716 O\n0.997931 0.142276 0.155716 O\n0.655716 0.513441 0.157786 O\n0.002069 0.644345 0.157786 O\n0.855655 0.497931 0.342214 O\n0.986559 0.844284 0.342214 O\n0.357724 0.502069 0.344284 O\n0.486559 0.842214 0.344284 O\n0.013441 0.357724 0.355655 O\n0.842214 0.997931 0.355655 O\n0.355655 0.013441 0.357724 O\n0.502069 0.344284 0.357724 O\n0.144345 0.142276 0.486559 O\n0.842214 0.344284 0.486559 O\n0.655716 0.642276 0.497931 O\n0.342214 0.855655 0.497931 O\n0.657786 0.144345 0.502069 O\n0.344284 0.357724 0.502069 O\n0.157786 0.655716 0.513441 O\n0.855655 0.857724 0.513441 O\n0.497931 0.655716 0.642276 O\n0.644345 0.986559 0.642276 O\n0.157786 0.002069 0.644345 O\n0.986559 0.642276 0.644345 O\n0.513441 0.157786 0.655716 O\n0.642276 0.497931 0.655716 O\n0.013441 0.155716 0.657786 O\n0.144345 0.502069 0.657786 O\n0.997931 0.355655 0.842214 O\n0.344284 0.486559 0.842214 O\n0.002069 0.857724 0.844284 O\n0.342214 0.986559 0.844284 O\n0.497931 0.342214 0.855655 O\n0.857724 0.513441 0.855655 O\n0.844284 0.002069 0.857724 O\n0.513441 0.855655 0.857724 O\n0.844284 0.342214 0.986559 O\n0.642276 0.644345 0.986559 O\n0.142276 0.155716 0.997931 O\n0.355655 0.842214 0.997931 O\n0.250000 0.375000 0.125000 Ru\n0.375000 0.750000 0.125000 Ru\n0.375000 0.125000 0.250000 Ru\n0.875000 0.625000 0.250000 Ru\n0.750000 0.125000 0.375000 Ru\n0.125000 0.250000 0.375000 Ru\n0.875000 0.750000 0.625000 Ru\n0.250000 0.875000 0.625000 Ru\n0.125000 0.375000 0.750000 Ru\n0.625000 0.875000 0.750000 Ru\n0.625000 0.250000 0.875000 Ru\n0.750000 0.625000 0.875000 Ru\n0.000000 0.000000 0.000000 Se\n0.500000 0.000000 0.000000 Se\n0.000000 0.500000 0.000000 Se\n0.500000 0.500000 0.000000 Se\n0.000000 0.000000 0.500000 Se\n0.500000 0.000000 0.500000 Se\n0.000000 0.500000 0.500000 Se\n0.500000 0.500000 0.500000 Se\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Li",
"O",
"Ru",
"Se"
],
"chemical_system": "Li-O-Ru-Se",
"density": 5.720047257023809,
"density_atomic": 0.10222462918398896,
"volume": 782.5902684959808,
"volume_molar": 5.891085942861238,
"formula_full": "Li12 Ru12 Se8 O48",
"formula_reduced": "Li3Ru3(SeO6)2",
"formula_anonymous": "A2B3C3D12",
"formation_energy": -1.00719017490225,
"spacegroup": 230
},
{
"id": "oqmd-1282609",
"created_at": "2022-09-04T15:42:24.574600Z",
"updated_at": "2022-09-04T15:42:24.574622Z",
"structure_string": "Li12 Lu12 Se8 O48\n1.0\n9.893703 0.000000 0.000000\n-3.297901 9.327872 0.000000\n-3.297901 -4.663936 8.078175\nLi Lu O Se\n12 12 48 8\ndirect\n0.874999 0.750000 0.125000 Li\n0.750000 0.375000 0.125001 Li\n0.125000 0.375000 0.250000 Li\n0.625000 0.875000 0.250000 Li\n0.250000 0.125000 0.375000 Li\n0.625000 0.250000 0.375000 Li\n0.375000 0.750000 0.624999 Li\n0.750000 0.874999 0.625000 Li\n0.375000 0.125001 0.750000 Li\n0.874999 0.625000 0.750000 Li\n0.125000 0.249999 0.874999 Li\n0.250000 0.625000 0.875000 Li\n0.375000 0.250000 0.125000 Lu\n0.249999 0.874999 0.125000 Lu\n0.874999 0.125000 0.249999 Lu\n0.375000 0.625000 0.250000 Lu\n0.750000 0.624999 0.375000 Lu\n0.125001 0.750000 0.375000 Lu\n0.875000 0.250000 0.625000 Lu\n0.250000 0.375000 0.625000 Lu\n0.624999 0.375000 0.750000 Lu\n0.125000 0.874999 0.750000 Lu\n0.750000 0.125000 0.874999 Lu\n0.625000 0.750000 0.874999 Lu\n0.333663 0.410284 0.020584 O\n0.186920 0.610300 0.020584 O\n0.889701 0.910285 0.076621 O\n0.686921 0.166336 0.076621 O\n0.979415 0.166336 0.089716 O\n0.610299 0.923379 0.089716 O\n0.589715 0.423379 0.110299 O\n0.020585 0.686921 0.110300 O\n0.479416 0.089716 0.166336 O\n0.186920 0.076621 0.166336 O\n0.576620 0.666336 0.186920 O\n0.110299 0.520585 0.186921 O\n0.479416 0.889700 0.313079 O\n0.333664 0.423380 0.313080 O\n0.910284 0.520584 0.333663 O\n0.923379 0.813080 0.333664 O\n0.576621 0.410285 0.389700 O\n0.313079 0.979415 0.389700 O\n0.076621 0.389700 0.410284 O\n0.833664 0.020584 0.410285 O\n0.089716 0.110299 0.423380 O\n0.833663 0.313079 0.423380 O\n0.589716 0.666336 0.479416 O\n0.389700 0.813079 0.479416 O\n0.610300 0.186920 0.520584 O\n0.410285 0.333664 0.520585 O\n0.166336 0.686920 0.576621 O\n0.910286 0.889700 0.576621 O\n0.923379 0.610300 0.589715 O\n0.166336 0.979415 0.589715 O\n0.686920 0.020584 0.610299 O\n0.423380 0.589716 0.610300 O\n0.076620 0.186920 0.666336 O\n0.089716 0.479416 0.666336 O\n0.520584 0.110299 0.686920 O\n0.666336 0.576621 0.686921 O\n0.423379 0.333663 0.813079 O\n0.889700 0.479416 0.813081 O\n0.813079 0.923379 0.833663 O\n0.520585 0.910286 0.833664 O\n0.410284 0.576620 0.889700 O\n0.979416 0.313080 0.889700 O\n0.020584 0.833664 0.910285 O\n0.389701 0.076621 0.910286 O\n0.110300 0.089716 0.923379 O\n0.313080 0.833663 0.923379 O\n0.813080 0.389700 0.979415 O\n0.666336 0.589715 0.979415 O\n0.000000 0.000000 0.000000 Se\n0.500000 0.000000 0.000000 Se\n0.500000 0.500000 0.000000 Se\n0.000000 0.500000 0.000000 Se\n0.500000 0.000000 0.500000 Se\n0.000000 0.500000 0.500000 Se\n0.000000 0.000000 0.500000 Se\n0.500000 0.500000 0.500000 Se\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Li",
"Lu",
"O",
"Se"
],
"chemical_system": "Li-Lu-O-Se",
"density": 7.979695406378551,
"density_atomic": 0.10730878627529321,
"volume": 745.5121130041074,
"volume_molar": 5.611973603494701,
"formula_full": "Li12 Lu12 Se8 O48",
"formula_reduced": "Li3Lu3(SeO6)2",
"formula_anonymous": "A2B3C3D12",
"formation_energy": -2.39645277815225,
"spacegroup": 230
},
{
"id": "oqmd-1282508",
"created_at": "2022-09-04T15:42:24.582068Z",
"updated_at": "2022-09-04T15:42:24.582095Z",
"structure_string": "Ce12 Ag12 Mo8 O48\n1.0\n6.255918 -8.847204 0.000000\n6.255918 8.847204 0.000000\n-6.255918 0.000000 8.847204\nAg Ce Mo O\n12 12 8 48\ndirect\n0.375000 0.750000 0.125000 Ag\n0.750000 0.875000 0.125000 Ag\n0.375000 0.125000 0.250000 Ag\n0.875000 0.625000 0.250000 Ag\n0.250000 0.624999 0.375000 Ag\n0.125000 0.250000 0.375000 Ag\n0.750000 0.375000 0.625000 Ag\n0.875000 0.750000 0.625000 Ag\n0.125000 0.375000 0.750000 Ag\n0.625000 0.875000 0.750000 Ag\n0.624999 0.250000 0.875000 Ag\n0.250000 0.125000 0.875000 Ag\n0.875000 0.250000 0.124999 Ce\n0.250000 0.375000 0.125000 Ce\n0.625000 0.375000 0.250000 Ce\n0.125000 0.875000 0.250000 Ce\n0.750000 0.125000 0.375000 Ce\n0.625000 0.750000 0.375000 Ce\n0.250000 0.875000 0.624999 Ce\n0.375000 0.250000 0.625000 Ce\n0.875000 0.125000 0.750000 Ce\n0.375000 0.625000 0.750000 Ce\n0.750000 0.625000 0.875000 Ce\n0.125000 0.750000 0.875000 Ce\n0.000000 0.000000 0.000000 Mo\n0.500000 0.000000 0.000000 Mo\n0.000000 0.500000 0.000000 Mo\n0.500000 0.500000 0.000000 Mo\n0.000000 0.000000 0.500000 Mo\n0.500000 0.000000 0.500000 Mo\n0.000000 0.500000 0.500000 Mo\n0.500000 0.500000 0.500000 Mo\n0.612452 0.194493 0.021659 O\n0.409206 0.327166 0.021659 O\n0.172834 0.694492 0.082040 O\n0.909206 0.887548 0.082040 O\n0.917959 0.612452 0.090794 O\n0.172834 0.978342 0.090794 O\n0.694493 0.021659 0.112453 O\n0.417960 0.590794 0.112453 O\n0.082041 0.194493 0.172834 O\n0.090793 0.478341 0.172834 O\n0.521659 0.112453 0.194492 O\n0.672834 0.582040 0.194492 O\n0.417960 0.327166 0.305507 O\n0.887548 0.478341 0.305507 O\n0.805507 0.917959 0.327166 O\n0.521659 0.909206 0.327166 O\n0.978341 0.305507 0.387547 O\n0.409207 0.582041 0.387548 O\n0.387548 0.082040 0.409206 O\n0.021659 0.827166 0.409207 O\n0.112452 0.090793 0.417959 O\n0.305507 0.827166 0.417959 O\n0.805507 0.387548 0.478342 O\n0.672834 0.590794 0.478342 O\n0.327166 0.409206 0.521659 O\n0.194493 0.612452 0.521659 O\n0.694492 0.172834 0.582040 O\n0.887548 0.909206 0.582040 O\n0.978342 0.172834 0.590794 O\n0.612452 0.917959 0.590794 O\n0.590794 0.417960 0.612453 O\n0.021659 0.694493 0.612453 O\n0.194493 0.082041 0.672834 O\n0.478341 0.090793 0.672834 O\n0.112453 0.521659 0.694492 O\n0.582040 0.672834 0.694492 O\n0.327166 0.417960 0.805507 O\n0.478341 0.887548 0.805507 O\n0.917959 0.805507 0.827166 O\n0.909206 0.521659 0.827166 O\n0.305507 0.978341 0.887547 O\n0.582041 0.409207 0.887548 O\n0.082040 0.387548 0.909206 O\n0.827166 0.021659 0.909207 O\n0.090793 0.112452 0.917959 O\n0.827166 0.305507 0.917959 O\n0.590794 0.672834 0.978342 O\n0.387548 0.805507 0.978342 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Ag",
"Ce",
"Mo",
"O"
],
"chemical_system": "Ag-Ce-Mo-O",
"density": 7.649232013692746,
"density_atomic": 0.08168773625469856,
"volume": 979.3391721685581,
"volume_molar": 7.372147933226164,
"formula_full": "Ce12 Ag12 Mo8 O48",
"formula_reduced": "Ce3Ag3(MoO6)2",
"formula_anonymous": "A2B3C3D12",
"formation_energy": -2.19951508802725,
"spacegroup": 230
},
{
"id": "oqmd-1282655",
"created_at": "2022-09-04T15:42:24.632565Z",
"updated_at": "2022-09-04T15:42:24.632590Z",
"structure_string": "Li12 Sc12 Fe8 O48\n1.0\n9.472621 0.000000 0.000000\n-3.157540 8.930872 0.000000\n-3.157540 -4.465436 7.734362\nFe Li O Sc\n8 12 48 12\ndirect\n0.000000 0.000000 0.000000 Fe\n0.500001 0.000000 0.000000 Fe\n0.500000 0.500000 0.000000 Fe\n0.000000 0.500001 0.000000 Fe\n0.500000 0.000000 0.500000 Fe\n0.000000 0.500000 0.500000 Fe\n0.000000 0.000000 0.500001 Fe\n0.500001 0.500001 0.500001 Fe\n0.875000 0.750001 0.124999 Li\n0.750001 0.375001 0.125001 Li\n0.124999 0.375000 0.250001 Li\n0.625000 0.875000 0.250001 Li\n0.250001 0.124999 0.375000 Li\n0.625001 0.250001 0.375000 Li\n0.375000 0.750001 0.625000 Li\n0.750001 0.875000 0.625001 Li\n0.375001 0.125001 0.750001 Li\n0.875000 0.625001 0.750001 Li\n0.124999 0.250000 0.875000 Li\n0.250001 0.625000 0.875000 Li\n0.329737 0.408230 0.027848 O\n0.198111 0.619619 0.027848 O\n0.698111 0.170263 0.078493 O\n0.880381 0.908230 0.078493 O\n0.972152 0.170264 0.091770 O\n0.619618 0.921507 0.091770 O\n0.591770 0.421507 0.119618 O\n0.027848 0.698111 0.119618 O\n0.472152 0.091770 0.170263 O\n0.198112 0.078493 0.170264 O\n0.119618 0.527849 0.198111 O\n0.578494 0.670264 0.198112 O\n0.472152 0.880382 0.301888 O\n0.329738 0.421508 0.301889 O\n0.908230 0.527849 0.329737 O\n0.921507 0.801889 0.329738 O\n0.578493 0.408230 0.380382 O\n0.301888 0.972152 0.380382 O\n0.829737 0.027848 0.408229 O\n0.078493 0.380382 0.408230 O\n0.829736 0.301888 0.421506 O\n0.091770 0.119618 0.421508 O\n0.591770 0.670263 0.472152 O\n0.380382 0.801889 0.472152 O\n0.619618 0.198112 0.527848 O\n0.408230 0.329738 0.527849 O\n0.908230 0.880381 0.578493 O\n0.170264 0.698112 0.578494 O\n0.170263 0.972151 0.591769 O\n0.921506 0.619618 0.591770 O\n0.698112 0.027848 0.619619 O\n0.421508 0.591770 0.619619 O\n0.078493 0.198111 0.670263 O\n0.091770 0.472152 0.670264 O\n0.670263 0.578493 0.698111 O\n0.527849 0.119618 0.698112 O\n0.421507 0.329737 0.801889 O\n0.880381 0.472152 0.801889 O\n0.801889 0.921506 0.829736 O\n0.527849 0.908230 0.829737 O\n0.972152 0.301889 0.880382 O\n0.408230 0.578494 0.880382 O\n0.380381 0.078493 0.908230 O\n0.027848 0.829736 0.908230 O\n0.119618 0.091770 0.921506 O\n0.301889 0.829737 0.921507 O\n0.801889 0.380382 0.972151 O\n0.670264 0.591770 0.972152 O\n0.375000 0.250001 0.124999 Sc\n0.250000 0.875000 0.124999 Sc\n0.875000 0.124999 0.250000 Sc\n0.375000 0.625001 0.250001 Sc\n0.750001 0.625000 0.375000 Sc\n0.125001 0.750001 0.375001 Sc\n0.875000 0.250001 0.625000 Sc\n0.250001 0.375000 0.625001 Sc\n0.625000 0.375000 0.750001 Sc\n0.124999 0.875000 0.750001 Sc\n0.750001 0.124999 0.875000 Sc\n0.625001 0.750001 0.875000 Sc\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Fe",
"Li",
"O",
"Sc"
],
"chemical_system": "Fe-Li-O-Sc",
"density": 4.663226815421169,
"density_atomic": 0.12226480668654612,
"volume": 654.3174783328972,
"volume_molar": 4.925489945311196,
"formula_full": "Li12 Sc12 Fe8 O48",
"formula_reduced": "Li3Sc3(FeO6)2",
"formula_anonymous": "A2B3C3D12",
"formation_energy": -2.17430051574368,
"spacegroup": 230
},
{
"id": "oqmd-675391",
"created_at": "2022-09-04T15:16:18.236970Z",
"updated_at": "2022-09-04T15:16:18.236985Z",
"structure_string": "Li12 Ti12 Te8 O48\n1.0\n5.852991 5.852991 5.852991\n-5.852991 5.852991 -5.852991\n-5.852991 -5.852991 5.852991\nLi O Te Ti\n12 48 8 12\ndirect\n0.749999 0.375000 0.124999 Li\n0.875001 0.750000 0.125000 Li\n0.125000 0.375000 0.250000 Li\n0.624999 0.874999 0.250000 Li\n0.250000 0.125000 0.375000 Li\n0.624999 0.250000 0.375000 Li\n0.749999 0.875000 0.624999 Li\n0.375000 0.749999 0.625000 Li\n0.375000 0.124999 0.749999 Li\n0.875000 0.624999 0.749999 Li\n0.250000 0.624999 0.874999 Li\n0.125000 0.250000 0.875000 Li\n0.225987 0.632582 0.046628 O\n0.320643 0.414048 0.046629 O\n0.953371 0.179357 0.085952 O\n0.632582 0.906595 0.085953 O\n0.867418 0.914047 0.093405 O\n0.725988 0.179359 0.093406 O\n0.585953 0.406595 0.132582 O\n0.046629 0.725988 0.132582 O\n0.453372 0.085953 0.179358 O\n0.225987 0.093405 0.179358 O\n0.132581 0.546629 0.225987 O\n0.593405 0.679358 0.225987 O\n0.320642 0.406595 0.274014 O\n0.453371 0.867419 0.274014 O\n0.906594 0.774013 0.320642 O\n0.914048 0.546629 0.320643 O\n0.274013 0.953371 0.367418 O\n0.593406 0.414048 0.367419 O\n0.085953 0.132581 0.406595 O\n0.820643 0.274014 0.406595 O\n0.820642 0.046628 0.414047 O\n0.093405 0.367419 0.414048 O\n0.367419 0.774014 0.453371 O\n0.585953 0.679359 0.453372 O\n0.632582 0.225987 0.546629 O\n0.414048 0.320642 0.546629 O\n0.179358 0.953371 0.585952 O\n0.906595 0.632582 0.585953 O\n0.179358 0.725987 0.593405 O\n0.914048 0.867419 0.593406 O\n0.725987 0.046629 0.632582 O\n0.406595 0.585953 0.632582 O\n0.085953 0.453371 0.679358 O\n0.093405 0.225987 0.679359 O\n0.546629 0.132582 0.725987 O\n0.679359 0.593406 0.725988 O\n0.406595 0.320643 0.774014 O\n0.867419 0.453372 0.774014 O\n0.546629 0.914048 0.820642 O\n0.774014 0.906595 0.820643 O\n0.953372 0.274014 0.867419 O\n0.414048 0.593405 0.867419 O\n0.132581 0.085952 0.906595 O\n0.274014 0.820643 0.906595 O\n0.046629 0.820642 0.914047 O\n0.367419 0.093406 0.914048 O\n0.774013 0.367419 0.953371 O\n0.679358 0.585953 0.953371 O\n0.000000 0.000000 0.000000 Te\n0.499999 0.000000 0.000000 Te\n0.000000 0.499999 0.000000 Te\n0.500000 0.500000 0.000000 Te\n0.000000 0.000000 0.499999 Te\n0.499999 0.499999 0.499999 Te\n0.500000 0.000000 0.500000 Te\n0.000000 0.500000 0.500000 Te\n0.375000 0.250000 0.125000 Ti\n0.250000 0.875000 0.125000 Ti\n0.375000 0.624999 0.250000 Ti\n0.875000 0.125000 0.250000 Ti\n0.749999 0.625000 0.375000 Ti\n0.124999 0.749999 0.375000 Ti\n0.874999 0.250000 0.624999 Ti\n0.250000 0.375000 0.624999 Ti\n0.625000 0.375000 0.749999 Ti\n0.125000 0.875001 0.750000 Ti\n0.624999 0.749999 0.875000 Ti\n0.750000 0.125000 0.875001 Ti\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Li",
"O",
"Te",
"Ti"
],
"chemical_system": "Li-O-Te-Ti",
"density": 5.0651805987021925,
"density_atomic": 0.09974621544322178,
"volume": 802.0354420919173,
"volume_molar": 6.037462908482944,
"formula_full": "Li12 Ti12 Te8 O48",
"formula_reduced": "Li3Ti3(TeO6)2",
"formula_anonymous": "A2B3C3D12",
"formation_energy": -2.12558668017853,
"spacegroup": 230
},
{
"id": "oqmd-1282586",
"created_at": "2022-09-04T15:42:24.610002Z",
"updated_at": "2022-09-04T15:42:24.610029Z",
"structure_string": "Li12 Gd12 Mn8 O48\n1.0\n10.433611 0.000000 0.000000\n-3.477870 9.836903 0.000000\n-3.477870 -4.918451 8.519008\nGd Li Mn O\n12 12 8 48\ndirect\n0.375000 0.250000 0.125000 Gd\n0.250000 0.875000 0.125000 Gd\n0.875000 0.125000 0.250000 Gd\n0.375000 0.625000 0.250000 Gd\n0.124999 0.749999 0.374999 Gd\n0.749999 0.625000 0.375000 Gd\n0.875000 0.250000 0.625000 Gd\n0.250000 0.375000 0.625000 Gd\n0.625000 0.375000 0.749999 Gd\n0.125000 0.875001 0.750000 Gd\n0.625000 0.749999 0.875000 Gd\n0.750000 0.125000 0.875001 Gd\n0.749999 0.374999 0.124999 Li\n0.875001 0.750000 0.125000 Li\n0.125000 0.375000 0.250000 Li\n0.625000 0.875000 0.250000 Li\n0.250000 0.125000 0.375000 Li\n0.625000 0.250000 0.375000 Li\n0.375000 0.749999 0.625000 Li\n0.749999 0.875000 0.625000 Li\n0.374999 0.124999 0.749999 Li\n0.875000 0.625000 0.749999 Li\n0.125000 0.250000 0.875000 Li\n0.250000 0.625000 0.875000 Li\n0.000000 0.000000 0.000000 Mn\n0.500000 0.000000 0.000000 Mn\n0.000000 0.500000 0.000000 Mn\n0.500000 0.500000 0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.500000 0.000000 0.500000 Mn\n0.000000 0.500000 0.500000 Mn\n0.500000 0.500000 0.500000 Mn\n0.325575 0.409891 0.026762 O\n0.201187 0.616870 0.026762 O\n0.701187 0.174425 0.084316 O\n0.883129 0.909891 0.084316 O\n0.973238 0.174425 0.090108 O\n0.616869 0.915683 0.090108 O\n0.026761 0.701187 0.116870 O\n0.590109 0.415683 0.116871 O\n0.201187 0.084316 0.174425 O\n0.473239 0.090108 0.174425 O\n0.116870 0.526761 0.201186 O\n0.584317 0.674426 0.201187 O\n0.325575 0.415683 0.298813 O\n0.473239 0.883130 0.298813 O\n0.909892 0.526762 0.325575 O\n0.915684 0.798814 0.325575 O\n0.298813 0.973238 0.383130 O\n0.584317 0.409891 0.383131 O\n0.825575 0.026762 0.409891 O\n0.084316 0.383130 0.409891 O\n0.090108 0.116870 0.415683 O\n0.825575 0.298813 0.415683 O\n0.383130 0.798813 0.473238 O\n0.590109 0.674426 0.473239 O\n0.616870 0.201187 0.526761 O\n0.409891 0.325575 0.526761 O\n0.174425 0.701187 0.584317 O\n0.909891 0.883130 0.584317 O\n0.915683 0.616870 0.590109 O\n0.174425 0.973239 0.590109 O\n0.701187 0.026762 0.616870 O\n0.415683 0.590109 0.616870 O\n0.084317 0.201187 0.674426 O\n0.090109 0.473239 0.674426 O\n0.674426 0.584317 0.701187 O\n0.526762 0.116871 0.701187 O\n0.415683 0.325575 0.798813 O\n0.883130 0.473239 0.798813 O\n0.526761 0.909891 0.825575 O\n0.798813 0.915683 0.825575 O\n0.973238 0.298813 0.883130 O\n0.409891 0.584317 0.883130 O\n0.383130 0.084316 0.909891 O\n0.026762 0.825575 0.909891 O\n0.116870 0.090108 0.915683 O\n0.298813 0.825575 0.915683 O\n0.674426 0.590109 0.973238 O\n0.798814 0.383131 0.973239 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Gd",
"Li",
"Mn",
"O"
],
"chemical_system": "Gd-Li-Mn-O",
"density": 6.03516529046189,
"density_atomic": 0.09149722681815713,
"volume": 874.3434394901731,
"volume_molar": 6.581774081490456,
"formula_full": "Li12 Gd12 Mn8 O48",
"formula_reduced": "Li3Gd3Mn2O12",
"formula_anonymous": "A2B3C3D12",
"formation_energy": -2.35472846524844,
"spacegroup": 230
}
]
}