HTTP 200 OK
Allow: GET, HEAD, OPTIONS
Content-Type: application/json
Vary: Accept
{
"count": 55712,
"next": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=structure_string&page=497",
"previous": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=structure_string&page=495",
"results": [
{
"id": "jvasp-49890",
"created_at": "2022-09-04T14:37:03.649854Z",
"updated_at": "2022-09-04T14:37:03.649882Z",
"structure_string": "Ba8 Ir2 O12\n1.0\n5.157791 2.977851 4.256922\n-5.157791 2.977851 4.256922\n-0.000000 -5.955704 4.256922\nBa Ir O\n8 2 12\ndirect\n0.116593 0.750000 0.383407 Ba\n0.250000 0.616593 0.883407 Ba\n0.616593 0.883407 0.250000 Ba\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Ba\n0.383407 0.116593 0.750000 Ba\n0.750000 0.383407 0.116593 Ba\n0.883407 0.250000 0.616593 Ba\n0.000000 0.000000 0.000000 Ir\n0.500000 0.500000 0.500000 Ir\n0.561335 0.228772 0.427289 O\n0.927289 0.728772 0.061335 O\n0.771227 0.572710 0.438665 O\n0.572710 0.438665 0.771227 O\n0.427289 0.561335 0.228772 O\n0.061335 0.927289 0.728772 O\n0.228772 0.427289 0.561335 O\n0.438665 0.771228 0.572710 O\n0.271228 0.938664 0.072711 O\n0.728772 0.061335 0.927289 O\n0.072711 0.271228 0.938664 O\n0.938665 0.072710 0.271228 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Ba",
"Ir",
"O"
],
"chemical_system": "Ba-Ir-O",
"density": 7.090245323129674,
"density_atomic": 0.05608012035385804,
"volume": 392.2958770627265,
"volume_molar": 10.738459051088157,
"formula_full": "Ba8 Ir2 O12",
"formula_reduced": "Ba4IrO6",
"formula_anonymous": "AB4C6",
"energy_above_hull": 1.7782259981818178,
"spacegroup": 167
},
{
"id": "jvasp-97784",
"created_at": "2022-09-04T14:35:56.740934Z",
"updated_at": "2022-09-04T14:35:56.740957Z",
"structure_string": "Ba8 Ir6 O20\n1.0\n5.798186 0.007907 0.000000\n-2.823537 6.788276 0.000000\n0.000000 0.000000 13.281229\nBa Ir O\n8 6 20\ndirect\n0.263720 0.518350 0.387259 Ba\n0.965079 0.917038 0.362693 Ba\n0.534923 0.082963 0.862693 Ba\n0.034922 0.082963 0.637307 Ba\n0.465078 0.917038 0.137307 Ba\n0.736280 0.481651 0.612741 Ba\n0.763721 0.518350 0.112741 Ba\n0.236280 0.481651 0.887259 Ba\n0.631646 0.243565 0.349591 Ir\n0.000000 0.000000 0.000000 Ir\n0.500000 0.000000 0.500000 Ir\n0.131645 0.243565 0.150409 Ir\n0.368355 0.756436 0.650409 Ir\n0.868355 0.756436 0.849591 Ir\n0.838930 0.227503 0.475391 O\n0.661071 0.772498 0.975391 O\n0.526472 0.073694 0.651290 O\n0.067551 0.766840 0.725690 O\n0.026471 0.073693 0.848710 O\n0.338930 0.227503 0.024609 O\n0.161071 0.772498 0.524609 O\n0.135347 0.787425 0.959954 O\n0.364653 0.212576 0.459954 O\n0.864653 0.212576 0.040046 O\n0.635348 0.787425 0.540046 O\n0.728107 0.465572 0.846053 O\n0.771894 0.534429 0.346053 O\n0.271893 0.534429 0.153948 O\n0.228107 0.465572 0.653948 O\n0.567551 0.766840 0.774310 O\n0.932450 0.233162 0.274310 O\n0.432449 0.233161 0.225690 O\n0.473529 0.926307 0.348710 O\n0.973529 0.926308 0.151290 O\n",
"nsites": 34,
"nelements": 3,
"elements": [
"Ba",
"Ir",
"O"
],
"chemical_system": "Ba-Ir-O",
"density": 8.165222385281163,
"density_atomic": 0.06500439872091765,
"volume": 523.0415274814195,
"volume_molar": 9.264205005348579,
"formula_full": "Ba8 Ir6 O20",
"formula_reduced": "Ba4Ir3O10",
"formula_anonymous": "A3B4C10",
"energy_above_hull": 2.6108871870588235,
"spacegroup": 14
},
{
"id": "jvasp-22782",
"created_at": "2022-09-04T14:37:53.012721Z",
"updated_at": "2022-09-04T14:37:53.012751Z",
"structure_string": "Ba8 Li2 Ta6 O24\n1.0\n2.919456 -5.056647 0.000000\n2.919456 5.056647 -0.000000\n-0.000000 0.000000 19.255327\nBa Li Ta O\n8 2 6 24\ndirect\n0.000000 0.000000 0.002983 Ba\n0.000000 0.000000 0.502984 Ba\n0.333334 0.666668 0.144349 Ba\n0.666668 0.333334 0.644349 Ba\n0.333334 0.666668 0.369550 Ba\n0.666668 0.333334 0.869551 Ba\n0.666668 0.333334 0.247625 Ba\n0.333334 0.666668 0.747625 Ba\n0.000000 0.000000 0.165157 Li\n0.000000 0.000000 0.665158 Li\n0.666668 0.333334 0.439409 Ta\n0.333334 0.666668 0.939409 Ta\n0.666668 0.333334 0.066207 Ta\n0.000000 0.000000 0.809400 Ta\n0.000000 0.000000 0.309400 Ta\n0.333334 0.666668 0.566207 Ta\n0.159521 0.840480 0.257357 O\n0.653944 0.826973 0.618477 O\n0.826973 0.173028 0.118477 O\n0.501118 0.498883 0.497009 O\n0.002235 0.501118 0.997009 O\n0.498883 0.997766 0.997009 O\n0.501118 0.002235 0.497009 O\n0.997766 0.498883 0.497009 O\n0.498883 0.501118 0.997009 O\n0.319040 0.159521 0.757357 O\n0.346057 0.173028 0.118477 O\n0.840480 0.159521 0.757357 O\n0.830866 0.169135 0.378929 O\n0.661731 0.830867 0.878929 O\n0.169135 0.338270 0.878929 O\n0.830867 0.661731 0.378929 O\n0.338270 0.169135 0.378929 O\n0.169135 0.830866 0.878929 O\n0.173028 0.346057 0.618477 O\n0.680961 0.840481 0.257357 O\n0.159521 0.319040 0.257357 O\n0.840481 0.680961 0.757357 O\n0.173028 0.826973 0.618477 O\n0.826973 0.653944 0.118477 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Ba",
"Li",
"Ta",
"O"
],
"chemical_system": "Ba-Li-O-Ta",
"density": 7.5420361785702354,
"density_atomic": 0.07035816855011293,
"volume": 568.5196306880816,
"volume_molar": 8.559263102067108,
"formula_full": "Ba8 Li2 Ta6 O24",
"formula_reduced": "Ba4LiTa3O12",
"formula_anonymous": "AB3C4D12",
"energy_above_hull": 2.924003674,
"spacegroup": 186
},
{
"id": "jvasp-88039",
"created_at": "2022-09-04T14:36:09.588193Z",
"updated_at": "2022-09-04T14:36:09.588213Z",
"structure_string": "Ba8 Mn4 O12\n1.0\n5.853826 0.000000 0.366467\n2.926913 5.814014 0.183233\n-0.037024 0.000000 12.799326\nBa Mn O\n8 4 12\ndirect\n0.212634 0.590330 0.250971 Ba\n0.674277 0.590342 0.053412 Ba\n0.264621 0.409657 0.553412 Ba\n0.583060 0.790200 0.476953 Ba\n0.103983 0.790213 0.827431 Ba\n0.894196 0.209786 0.327431 Ba\n0.373261 0.209799 0.976953 Ba\n0.802965 0.409669 0.750971 Ba\n0.513192 0.006561 0.738160 Mn\n0.957513 0.006549 0.566223 Mn\n0.519751 0.993438 0.238160 Mn\n0.964061 0.993450 0.066223 Mn\n0.722305 0.655996 0.269226 O\n0.098941 0.656008 0.035158 O\n0.754949 0.343992 0.535158 O\n0.369430 0.197477 0.365952 O\n0.636183 0.204878 0.152191 O\n0.107830 0.802506 0.438431 O\n0.910337 0.197494 0.938432 O\n0.242153 0.992944 0.152193 O\n0.235098 0.007056 0.652193 O\n0.378302 0.344004 0.769226 O\n0.566907 0.802522 0.865952 O\n0.841062 0.795121 0.652191 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Ba",
"Mn",
"O"
],
"chemical_system": "Ba-Mn-O",
"density": 5.756363791469302,
"density_atomic": 0.05508452639708708,
"volume": 435.6940427696795,
"volume_molar": 10.932545224385294,
"formula_full": "Ba8 Mn4 O12",
"formula_reduced": "Ba2MnO3",
"formula_anonymous": "AB2C3",
"energy_above_hull": 1.6356249468965514,
"spacegroup": 15
},
{
"id": "jvasp-99086",
"created_at": "2022-09-04T14:36:09.737499Z",
"updated_at": "2022-09-04T14:36:09.737517Z",
"structure_string": "Ba8 Na2 Ru6 O24\n1.0\n5.832126 -0.000000 0.000000\n-2.916062 5.050769 -0.000000\n0.000000 -0.000000 19.224905\nBa Na Ru O\n8 2 6 24\ndirect\n0.000000 0.000000 0.116816 Ba\n0.000000 0.000000 0.616816 Ba\n0.333334 0.666667 0.372583 Ba\n0.666668 0.333333 0.872583 Ba\n0.666668 0.333333 0.496825 Ba\n0.333334 0.666667 0.996825 Ba\n0.333334 0.666667 0.745785 Ba\n0.666668 0.333333 0.245785 Ba\n0.666668 0.333333 0.059444 Na\n0.333334 0.666667 0.559445 Na\n0.333334 0.666667 0.183671 Ru\n0.666668 0.333333 0.683672 Ru\n0.000000 0.000000 0.434756 Ru\n0.000000 0.000000 0.799869 Ru\n0.000000 0.000000 0.299868 Ru\n0.000000 0.000000 0.934757 Ru\n0.155926 0.311852 0.488358 O\n0.513249 0.026498 0.628268 O\n0.486752 0.973502 0.128268 O\n0.026499 0.513249 0.128268 O\n0.513249 0.486751 0.628268 O\n0.844075 0.688148 0.988358 O\n0.155927 0.844074 0.488358 O\n0.688149 0.844074 0.488358 O\n0.311852 0.155926 0.988358 O\n0.844075 0.155926 0.988358 O\n0.691367 0.845683 0.864677 O\n0.668409 0.834204 0.244775 O\n0.845684 0.154317 0.364677 O\n0.154317 0.845683 0.864677 O\n0.154317 0.308634 0.864677 O\n0.308634 0.154317 0.364677 O\n0.834205 0.668408 0.744775 O\n0.165797 0.834204 0.244775 O\n0.973503 0.486751 0.628268 O\n0.331592 0.165796 0.744775 O\n0.834204 0.165796 0.744775 O\n0.165797 0.331592 0.244775 O\n0.845684 0.691366 0.364677 O\n0.486752 0.513249 0.128268 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Ba",
"Na",
"Ru",
"O"
],
"chemical_system": "Ba-Na-O-Ru",
"density": 6.260349819647508,
"density_atomic": 0.07063360698573597,
"volume": 566.3026667755727,
"volume_molar": 8.525885930214685,
"formula_full": "Ba8 Na2 Ru6 O24",
"formula_reduced": "Ba4Na(RuO4)3",
"formula_anonymous": "AB3C4D12",
"energy_above_hull": 2.470446819,
"spacegroup": 186
},
{
"id": "jvasp-88773",
"created_at": "2022-09-04T14:35:58.203956Z",
"updated_at": "2022-09-04T14:35:58.203982Z",
"structure_string": "Ba8 Nb4 Cr4 O24\n1.0\n5.794727 -0.000000 -0.000000\n-2.897363 5.018381 -0.000000\n0.000000 0.000000 19.007414\nBa Nb Cr O\n8 4 4 24\ndirect\n0.000000 0.000000 0.000000 Ba\n0.333333 0.666667 0.359453 Ba\n0.666668 0.333333 0.859453 Ba\n0.666668 0.333333 0.640546 Ba\n0.000000 0.000000 0.500000 Ba\n0.666668 0.333333 0.250000 Ba\n0.333333 0.666667 0.750000 Ba\n0.333333 0.666667 0.140546 Ba\n0.333333 0.666667 0.935378 Nb\n0.666668 0.333333 0.435378 Nb\n0.333333 0.666667 0.564622 Nb\n0.666668 0.333333 0.064622 Nb\n0.000000 0.000000 0.318257 Cr\n0.000000 0.000000 0.818257 Cr\n0.000000 0.000000 0.681742 Cr\n0.000000 0.000000 0.181742 Cr\n0.500000 0.500000 0.000000 O\n0.851546 0.148454 0.750000 O\n0.148454 0.296908 0.250000 O\n0.500000 0.000000 0.500000 O\n0.167622 0.832378 0.877622 O\n0.500000 0.500000 0.500000 O\n0.167622 0.335244 0.877622 O\n0.664757 0.832378 0.877622 O\n0.335244 0.167622 0.377622 O\n0.832379 0.664756 0.122378 O\n0.832379 0.167622 0.377622 O\n0.832379 0.664756 0.377622 O\n0.167622 0.832378 0.622378 O\n0.000000 0.500000 0.500000 O\n0.664757 0.832378 0.622378 O\n0.832379 0.167622 0.122378 O\n0.167622 0.335244 0.622378 O\n0.851547 0.703092 0.750000 O\n0.148455 0.851546 0.250000 O\n0.703092 0.851546 0.250000 O\n0.296909 0.148454 0.750000 O\n0.500000 0.000000 0.000000 O\n0.335244 0.167622 0.122378 O\n0.000000 0.500000 0.000000 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Ba",
"Nb",
"Cr",
"O"
],
"chemical_system": "Ba-Cr-Nb-O",
"density": 6.195304562426734,
"density_atomic": 0.07236696289796149,
"volume": 552.738409879113,
"volume_molar": 8.321671269376482,
"formula_full": "Ba8 Nb4 Cr4 O24",
"formula_reduced": "Ba2NbCrO6",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 2.615482974,
"spacegroup": 194
},
{
"id": "jvasp-97681",
"created_at": "2022-09-04T14:35:53.846561Z",
"updated_at": "2022-09-04T14:35:53.846576Z",
"structure_string": "Ba8 Nb4 N12\n1.0\n6.196114 0.000000 0.177107\n3.098057 5.946270 0.088554\n-0.001407 -0.000000 13.325917\nBa Nb N\n8 4 12\ndirect\n0.128118 0.227872 0.076763 Ba\n0.871882 0.772128 0.923238 Ba\n0.355990 0.772128 0.576763 Ba\n0.955838 0.601568 0.355919 Ba\n0.557406 0.398432 0.855919 Ba\n0.044161 0.398432 0.644081 Ba\n0.442593 0.601568 0.144081 Ba\n0.644010 0.227872 0.423238 Ba\n0.260879 0.002656 0.834198 Nb\n0.739120 0.997344 0.165803 Nb\n0.736464 0.002656 0.665803 Nb\n0.263535 0.997344 0.334197 Nb\n0.312916 0.820627 0.952900 N\n0.156518 0.315296 0.869874 N\n0.528185 0.315296 0.630126 N\n0.843481 0.684704 0.130126 N\n0.570921 0.858157 0.750000 N\n0.991957 0.016085 0.250000 N\n0.008043 0.983915 0.750000 N\n0.133542 0.179373 0.452900 N\n0.687084 0.179373 0.047100 N\n0.866457 0.820627 0.547100 N\n0.471814 0.684704 0.369874 N\n0.429078 0.141843 0.250000 N\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Ba",
"Nb",
"N"
],
"chemical_system": "Ba-N-Nb",
"density": 5.540971291693822,
"density_atomic": 0.04888198150053048,
"volume": 490.9784600229339,
"volume_molar": 12.319755818275587,
"formula_full": "Ba8 Nb4 N12",
"formula_reduced": "Ba2NbN3",
"formula_anonymous": "AB2C3",
"energy_above_hull": 3.587018515,
"spacegroup": 15
},
{
"id": "jvasp-116526",
"created_at": "2022-09-04T14:38:43.709393Z",
"updated_at": "2022-09-04T14:38:43.709423Z",
"structure_string": "Ba8 O16\n1.0\n7.766578 0.000000 0.000000\n-0.000000 6.879864 3.975939\n-0.000000 0.088624 8.190429\nBa O\n8 16\ndirect\n0.143604 0.498443 0.686071 Ba\n0.356396 0.498443 0.186070 Ba\n0.856396 0.501556 0.313930 Ba\n0.643604 0.501556 0.813931 Ba\n0.002242 0.958521 0.770532 Ba\n0.497758 0.958521 0.270532 Ba\n0.997759 0.041478 0.229469 Ba\n0.502242 0.041478 0.729469 Ba\n0.792079 0.736445 0.461065 O\n0.707921 0.736445 0.961065 O\n0.390252 0.776151 0.624265 O\n0.109748 0.776151 0.124264 O\n0.609748 0.223848 0.375736 O\n0.890252 0.223848 0.875737 O\n0.298016 0.731936 0.805227 O\n0.390226 0.224162 0.901510 O\n0.701984 0.268063 0.194774 O\n0.798016 0.268063 0.694774 O\n0.292079 0.263554 0.038936 O\n0.109775 0.224162 0.401510 O\n0.609775 0.775837 0.098491 O\n0.890226 0.775837 0.598491 O\n0.201984 0.731936 0.305227 O\n0.207921 0.263554 0.538936 O\n",
"nsites": 24,
"nelements": 2,
"elements": [
"Ba",
"O"
],
"chemical_system": "Ba-O",
"density": 5.172140097722615,
"density_atomic": 0.055184778178558026,
"volume": 434.9025363904637,
"volume_molar": 10.912684545934978,
"formula_full": "Ba8 O16",
"formula_reduced": "BaO2",
"formula_anonymous": "AB2",
"energy_above_hull": 1.1172178333333331,
"spacegroup": 64
},
{
"id": "jvasp-50002",
"created_at": "2022-09-04T14:38:10.741954Z",
"updated_at": "2022-09-04T14:38:10.741975Z",
"structure_string": "Ba8 O2 F12\n1.0\n4.453964 -7.714491 0.000000\n4.453964 7.714491 -0.000000\n0.000000 0.000000 6.582820\nBa O F\n8 2 12\ndirect\n0.365927 0.182964 0.020782 Ba\n0.666666 0.333333 0.532619 Ba\n0.817035 0.634072 0.020782 Ba\n0.817036 0.182963 0.020782 Ba\n0.182963 0.817036 0.520782 Ba\n0.333333 0.666666 0.032619 Ba\n0.182964 0.365927 0.520782 Ba\n0.634072 0.817035 0.520782 Ba\n0.666666 0.333333 0.908163 O\n0.333333 0.666666 0.408163 O\n0.149811 0.299621 0.111279 F\n0.468832 0.937665 0.779305 F\n0.062334 0.531167 0.779305 F\n0.850189 0.149810 0.611279 F\n0.149810 0.850189 0.111279 F\n0.299621 0.149811 0.611279 F\n0.531167 0.062334 0.279305 F\n0.850189 0.700378 0.611279 F\n0.531167 0.468832 0.279305 F\n0.468832 0.531167 0.779305 F\n0.937665 0.468832 0.279305 F\n0.700378 0.850189 0.111279 F\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Ba",
"O",
"F"
],
"chemical_system": "Ba-F-O",
"density": 4.987045822915457,
"density_atomic": 0.048632514623271034,
"volume": 452.37224869866856,
"volume_molar": 12.382951625368676,
"formula_full": "Ba8 O2 F12",
"formula_reduced": "Ba4OF6",
"formula_anonymous": "AB4C6",
"energy_above_hull": 0.0023854545454545,
"spacegroup": 186
},
{
"id": "jvasp-49778",
"created_at": "2022-09-04T14:38:16.366413Z",
"updated_at": "2022-09-04T14:38:16.366431Z",
"structure_string": "Ba8 O2 F12\n1.0\n8.770294 -0.000000 -0.000000\n0.000000 8.770294 0.000000\n0.000000 0.000000 6.303881\nBa O F\n8 2 12\ndirect\n0.500000 0.754121 0.793893 Ba\n0.254121 0.000000 0.293893 Ba\n0.745878 0.000000 0.293893 Ba\n0.500000 0.245878 0.793893 Ba\n0.000000 0.254121 0.706107 Ba\n0.754121 0.500000 0.206107 Ba\n0.245878 0.500000 0.206107 Ba\n0.000000 0.745878 0.706107 Ba\n0.000000 0.000000 0.500000 O\n0.500000 0.500000 0.000000 O\n0.000000 0.500000 0.964828 F\n0.000000 0.500000 0.464828 F\n0.720919 0.279081 0.500000 F\n0.279081 0.279081 0.500000 F\n0.220919 0.220919 0.000000 F\n0.220919 0.779080 0.000000 F\n0.500000 0.000000 0.535171 F\n0.500000 0.000000 0.035172 F\n0.779080 0.779080 0.000000 F\n0.279081 0.720919 0.500000 F\n0.779080 0.220919 0.000000 F\n0.720919 0.720919 0.500000 F\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Ba",
"O",
"F"
],
"chemical_system": "Ba-F-O",
"density": 4.652678061809916,
"density_atomic": 0.045371837739815166,
"volume": 484.8822771111678,
"volume_molar": 13.272860567239904,
"formula_full": "Ba8 O2 F12",
"formula_reduced": "Ba4OF6",
"formula_anonymous": "AB4C6",
"energy_above_hull": 0.0,
"spacegroup": 137
},
{
"id": "jvasp-12879",
"created_at": "2022-09-04T14:36:48.206893Z",
"updated_at": "2022-09-04T14:36:48.206925Z",
"structure_string": "Ba8 P4 O2\n1.0\n6.631158 0.000000 -2.839207\n-0.000000 7.572094 0.000000\n-0.058494 0.000000 9.026743\nBa P O\n8 4 2\ndirect\n0.676611 0.434428 0.353221 Ba\n0.323390 0.565571 0.646779 Ba\n0.176610 0.065571 0.353221 Ba\n0.823391 0.934428 0.646778 Ba\n0.729819 0.250000 0.959635 Ba\n0.770183 0.750000 0.040364 Ba\n0.270182 0.750000 0.040365 Ba\n0.229818 0.250000 0.959635 Ba\n0.134765 0.476952 0.269530 P\n0.865236 0.523047 0.730470 P\n0.365236 0.976952 0.730470 P\n0.634765 0.023048 0.269530 P\n0.500000 0.500000 -0.000000 O\n0.000000 0.000000 0.000000 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Ba",
"P",
"O"
],
"chemical_system": "Ba-O-P",
"density": 4.608858296162434,
"density_atomic": 0.030974065957882987,
"volume": 451.99103078803125,
"volume_molar": 19.44252578330727,
"formula_full": "Ba8 P4 O2",
"formula_reduced": "Ba4P2O",
"formula_anonymous": "AB2C4",
"energy_above_hull": 0.97763834,
"spacegroup": 64
},
{
"id": "jvasp-98352",
"created_at": "2022-09-04T14:36:14.344061Z",
"updated_at": "2022-09-04T14:36:14.344078Z",
"structure_string": "Ba8 P8 O28\n1.0\n9.354704 -0.000000 0.000000\n0.000000 5.640821 0.000000\n0.000000 0.000000 13.869698\nBa P O\n8 8 28\ndirect\n0.363884 0.250000 0.083124 Ba\n0.863884 0.250000 0.416876 Ba\n0.636115 0.750000 0.916876 Ba\n0.136116 0.750000 0.583124 Ba\n0.340778 0.250000 0.754247 Ba\n0.840778 0.250000 0.745753 Ba\n0.659221 0.750000 0.245753 Ba\n0.159222 0.750000 0.254247 Ba\n0.545459 0.750000 0.683368 P\n0.454541 0.250000 0.316632 P\n0.954541 0.250000 0.183368 P\n0.045459 0.750000 0.816632 P\n0.280895 0.750000 0.957863 P\n0.219105 0.250000 0.457863 P\n0.719105 0.250000 0.042137 P\n0.780894 0.750000 0.542137 P\n0.614810 0.750000 0.575162 O\n0.904873 0.025021 0.235879 O\n0.404874 0.474979 0.264121 O\n0.095126 0.525021 0.764121 O\n0.595126 0.974979 0.735879 O\n0.595126 0.525021 0.735879 O\n0.904873 0.474979 0.235879 O\n0.404874 0.025021 0.264121 O\n0.115662 0.250000 0.167334 O\n0.615662 0.250000 0.332666 O\n0.114810 0.750000 0.924838 O\n0.095126 0.974979 0.764121 O\n0.385190 0.250000 0.424838 O\n0.854663 0.526081 0.581214 O\n0.777112 0.750000 0.431554 O\n0.277112 0.750000 0.068446 O\n0.222888 0.250000 0.568446 O\n0.722887 0.250000 0.931554 O\n0.145337 0.026081 0.418787 O\n0.645337 0.473919 0.081214 O\n0.884338 0.750000 0.832666 O\n0.354663 0.973919 0.918787 O\n0.854663 0.973919 0.581214 O\n0.354663 0.526081 0.918787 O\n0.145337 0.473919 0.418787 O\n0.645337 0.026081 0.081214 O\n0.885190 0.250000 0.075162 O\n0.384338 0.750000 0.667334 O\n",
"nsites": 44,
"nelements": 3,
"elements": [
"Ba",
"P",
"O"
],
"chemical_system": "Ba-O-P",
"density": 4.071237085043991,
"density_atomic": 0.06011921525000834,
"volume": 731.8791474077649,
"volume_molar": 10.016998284087158,
"formula_full": "Ba8 P8 O28",
"formula_reduced": "Ba2P2O7",
"formula_anonymous": "A2B2C7",
"energy_above_hull": 2.191717949090909,
"spacegroup": 62
}
]
}