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"structure_string": "Li4 Ti1 Mn3 P4 O16\n1.0\n0.000000 4.727147 -0.002155\n6.104367 0.000000 0.000000\n0.000000 -0.018212 -10.487832\nLi Ti Mn P O\n4 1 3 4 16\ndirect\n-0.000820 0.252269 0.996785 Li\n-0.000820 0.747732 0.996785 Li\n0.499458 0.748855 0.502437 Li\n0.499458 0.251145 0.502437 Li\n0.026575 0.000000 0.279065 Ti\n0.971645 0.500000 0.718678 Mn\n0.527549 0.500000 0.218813 Mn\n0.472042 0.000000 0.780983 Mn\n0.080918 0.500000 0.409124 P\n0.414060 0.500000 0.909248 P\n0.590580 0.000000 0.092528 P\n0.913566 0.000000 0.590222 P\n0.210857 0.702936 0.337744 O\n0.238135 0.000000 0.591794 O\n0.266594 0.000000 0.095482 O\n0.281052 0.297426 0.839703 O\n0.281052 0.702574 0.839703 O\n0.288570 0.500000 0.046313 O\n0.714603 0.000000 0.955864 O\n0.780438 0.202406 0.659600 O\n0.728302 0.200836 0.163352 O\n0.738714 0.500000 0.907383 O\n0.756691 0.500000 0.408031 O\n0.780438 0.797595 0.659600 O\n0.210857 0.297065 0.337744 O\n0.787821 0.000000 0.452801 O\n0.728302 0.799165 0.163352 O\n0.213374 0.500000 0.544429 O\n",
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"structure_string": "Ba2 Al2 Si8 N10 O6\n1.0\n-0.000000 0.000000 -5.674543\n0.000000 -6.898558 2.837271\n-9.459789 0.000000 0.000000\nBa Al Si N O\n2 2 8 10 6\ndirect\n0.974355 0.948712 0.486836 Ba\n0.025645 0.051288 0.986837 Ba\n0.471161 0.942323 0.256829 Al\n0.528839 0.057678 0.756829 Al\n0.710904 0.421809 0.545902 Si\n0.289096 0.578192 0.045902 Si\n0.576469 0.655207 0.768228 Si\n0.078738 0.655207 0.768228 Si\n0.921261 0.344793 0.268228 Si\n0.702303 0.404606 0.988663 Si\n0.297697 0.595394 0.488663 Si\n0.423530 0.344793 0.268228 Si\n0.975297 0.447359 0.099674 N\n0.527938 0.552641 0.599674 N\n0.024703 0.552641 0.599674 N\n0.472062 0.447359 0.099674 N\n0.290434 0.580870 0.860432 N\n0.592267 0.184535 0.920647 N\n0.800168 0.600336 0.864692 N\n0.199832 0.399665 0.364692 N\n0.407733 0.815466 0.420647 N\n0.709566 0.419131 0.360432 N\n0.400648 0.801297 0.101010 O\n0.800377 0.106024 0.247692 O\n0.305646 0.106024 0.247692 O\n0.199622 0.893976 0.747692 O\n0.694354 0.893976 0.747692 O\n0.599352 0.198704 0.601010 O\n",
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"structure_string": "Fe2 Te4 H3 Cl1 O12\n1.0\n5.123516 0.021333 0.042430\n1.531598 6.554825 0.008354\n1.759999 2.309268 8.516827\nFe Te H Cl O\n2 4 3 1 12\ndirect\n0.723164 0.148334 0.446380 Fe\n0.276837 0.851666 0.553620 Fe\n0.886232 0.663120 0.309913 Te\n0.113769 0.336879 0.690087 Te\n0.658300 0.830405 0.835304 Te\n0.341702 0.169594 0.164696 Te\n0.558413 0.534950 0.209588 H\n0.441589 0.465049 0.790412 H\n0.000000 0.500000 -0.000000 H\n0.000000 0.000000 0.000000 Cl\n0.112170 0.041095 0.352327 O\n0.887832 0.958904 0.647673 O\n0.545899 0.290036 0.261430 O\n0.454102 0.709963 0.738570 O\n0.407156 0.315859 0.808659 O\n0.808188 0.406700 0.463734 O\n0.363441 0.132454 0.588620 O\n0.636560 0.867546 0.411379 O\n0.191814 0.593299 0.536265 O\n0.899196 0.565300 0.880037 O\n0.592846 0.684140 0.191340 O\n0.100806 0.434699 0.119962 O\n",
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"formula_reduced": "TeMoWSe2S",
"formula_anonymous": "ABCDE2",
"energy_above_hull": 3.5284267333333337,
"spacegroup": 156
},
{
"id": "jvasp-90117",
"created_at": "2022-09-04T14:37:41.240990Z",
"updated_at": "2022-09-04T14:37:41.241011Z",
"structure_string": "Sr2 Cd2 Cu1 S2 O2\n1.0\n3.940164 -0.000000 -0.869246\n-0.191766 3.935495 -0.869246\n0.302848 0.317965 10.737475\nSr Cd Cu S O\n2 2 1 2 2\ndirect\n0.579079 0.579080 0.158158 Sr\n0.420920 0.420922 0.841841 Sr\n0.749999 0.250001 0.499999 Cd\n0.249999 0.750002 0.500000 Cd\n0.000000 0.000000 0.000000 Cu\n0.859151 0.859154 0.718302 S\n0.140848 0.140848 0.281697 S\n0.500000 0.000000 -0.000000 O\n-0.000000 0.500001 -0.000000 O\n",
"nsites": 9,
"nelements": 5,
"elements": [
"Sr",
"Cd",
"Cu",
"S",
"O"
],
"chemical_system": "Cd-Cu-O-S-Sr",
"density": 5.51026951085569,
"density_atomic": 0.05335589292724577,
"volume": 168.6786502153021,
"volume_molar": 11.286739720037259,
"formula_full": "Sr2 Cd2 Cu1 S2 O2",
"formula_reduced": "Sr2Cd2Cu(SO)2",
"formula_anonymous": "AB2C2D2E2",
"energy_above_hull": 0.2757377299999998,
"spacegroup": 139
}
]
}