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"structure_string": "Zr10 Sb6 As2\n1.0\n8.659631 -0.000000 0.000000\n-4.329815 7.499461 0.000000\n-0.000000 -0.000000 5.960147\nZr Sb As\n10 6 2\ndirect\n0.666666 0.333333 -0.000000 Zr\n-0.000000 0.736146 0.250000 Zr\n0.263854 0.263854 0.250000 Zr\n-0.000000 0.263854 0.750000 Zr\n0.263854 0.000000 0.750000 Zr\n0.736146 0.000000 0.250000 Zr\n0.666666 0.333333 0.500000 Zr\n0.333333 0.666667 0.500000 Zr\n0.333333 0.666667 -0.000000 Zr\n0.736145 0.736146 0.750000 Zr\n0.394259 0.394259 0.750000 Sb\n0.605741 0.000000 0.750000 Sb\n-0.000000 0.605741 0.750000 Sb\n0.605740 0.605741 0.250000 Sb\n0.394259 0.000000 0.250000 Sb\n-0.000000 0.394259 0.250000 Sb\n0.000000 0.000000 0.000000 As\n0.000000 0.000000 0.500000 As\n",
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"structure_string": "Te4 Mo1 W3 Se2 S2\n1.0\n3.404920 -0.000000 0.000000\n-1.702461 2.948745 -0.000005\n0.000000 -0.000065 38.530552\nTe Mo W Se S\n4 1 3 2 2\ndirect\n0.333354 0.666708 0.706250 Te\n0.666646 0.333291 0.045206 Te\n0.666649 0.333296 0.142839 Te\n0.333351 0.666704 0.608569 Te\n0.666689 0.333376 0.281815 Mo\n0.333314 0.666625 0.093945 W\n0.333311 0.666621 0.469654 W\n0.666688 0.333375 0.657496 W\n0.333354 0.666708 0.324563 Se\n0.333351 0.666705 0.239093 Se\n0.666642 0.333283 0.430581 S\n0.666645 0.333288 0.508738 S\n",
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"structure_string": "Li4 Ag8 F16\n1.0\n5.516745 -0.000000 0.000000\n0.000000 7.280345 0.000000\n0.000000 0.000000 9.630626\nLi Ag F\n4 8 16\ndirect\n0.525879 0.250000 0.176937 Li\n0.025879 0.749999 0.323063 Li\n0.974120 0.250000 0.676937 Li\n0.474120 0.749999 0.823063 Li\n0.477764 0.250000 0.841484 Ag\n0.977763 0.749999 0.658517 Ag\n0.500000 0.000000 0.500000 Ag\n0.500000 0.500000 0.500000 Ag\n0.522235 0.749999 0.158517 Ag\n0.000000 0.500000 0.000000 Ag\n0.000000 0.000000 0.000000 Ag\n0.022236 0.250000 0.341483 Ag\n0.816757 0.462542 0.620309 F\n0.790643 0.749999 0.878645 F\n0.898705 0.250000 0.867955 F\n0.398705 0.749999 0.632046 F\n0.290644 0.250000 0.621355 F\n0.816757 0.037457 0.620309 F\n0.183242 0.537457 0.379691 F\n0.683241 0.037457 0.120309 F\n0.709355 0.749999 0.378645 F\n0.601294 0.250000 0.367955 F\n0.101294 0.749999 0.132045 F\n0.209356 0.250000 0.121355 F\n0.316758 0.962542 0.879691 F\n0.683241 0.462542 0.120309 F\n0.183242 0.962542 0.379691 F\n0.316758 0.537457 0.879691 F\n",
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"created_at": "2022-09-04T14:38:28.147870Z",
"updated_at": "2022-09-04T14:38:28.147896Z",
"structure_string": "Na4 Co4 P4 O16\n1.0\n5.227237 -0.003850 0.000001\n-0.035196 7.438356 -0.000004\n-0.000000 0.000000 9.943193\nNa Co P O\n4 4 4 16\ndirect\n0.711897 0.514852 0.118595 Na\n0.211897 0.014851 0.381406 Na\n0.288103 0.485149 0.881405 Na\n0.788103 0.985150 0.618595 Na\n0.699056 0.005770 0.170974 Co\n0.199056 0.505770 0.329026 Co\n0.800944 0.494230 0.670974 Co\n0.300943 0.994230 0.829026 Co\n0.806587 0.221248 0.903974 P\n0.693413 0.278752 0.403975 P\n0.193413 0.778754 0.096025 P\n0.306586 0.721248 0.596025 P\n0.659332 0.071599 0.828758 O\n0.340668 0.928402 0.171242 O\n0.721755 0.414481 0.860077 O\n0.221754 0.914482 0.639923 O\n0.278245 0.585518 0.139923 O\n0.778246 0.085518 0.360077 O\n0.095623 0.205176 0.870738 O\n0.257314 0.714129 0.442514 O\n0.404376 0.294825 0.370738 O\n0.904376 0.794825 0.129262 O\n0.742686 0.285872 0.557487 O\n0.242685 0.785872 0.942513 O\n0.159332 0.571600 0.671241 O\n0.757314 0.214129 0.057486 O\n0.595623 0.705176 0.629261 O\n0.840669 0.428401 0.328758 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Na",
"Co",
"P",
"O"
],
"chemical_system": "Co-Na-O-P",
"density": 3.039131454959883,
"density_atomic": 0.0724243363864987,
"volume": 386.6103770778871,
"volume_molar": 8.31507896442755,
"formula_full": "Na4 Co4 P4 O16",
"formula_reduced": "NaCoPO4",
"formula_anonymous": "ABCD4",
"energy_above_hull": 2.204392771428571,
"spacegroup": 14
}
]
}