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{
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"structure_string": "Rb2 Zn2 H4 Se4 Cl2 O12\n1.0\n0.000000 6.454022 -0.002285\n6.022929 0.000000 0.000000\n0.000000 -2.459622 -10.571489\nRb Zn H Se Cl O\n2 2 4 4 2 12\ndirect\n0.000000 0.835713 0.250000 Rb\n0.000000 0.164287 0.750000 Rb\n0.500000 0.441026 0.250000 Zn\n0.500000 0.558974 0.750000 Zn\n0.072495 0.343043 0.090406 H\n0.927505 0.343043 0.409593 H\n0.072495 0.656957 0.590406 H\n0.927505 0.656957 0.909593 H\n0.704087 0.306842 0.011601 Se\n0.295912 0.306842 0.488398 Se\n0.704088 0.693158 0.511601 Se\n0.295912 0.693158 0.988398 Se\n0.500000 0.944169 0.750000 Cl\n0.500000 0.055831 0.250000 Cl\n0.969329 0.212300 0.076777 O\n0.683105 0.516880 0.114288 O\n0.243201 0.548217 0.116163 O\n0.756799 0.548217 0.383837 O\n0.316895 0.516880 0.385712 O\n0.030671 0.212300 0.423222 O\n0.969329 0.787700 0.576777 O\n0.683105 0.483120 0.614288 O\n0.243201 0.451783 0.616163 O\n0.756799 0.451783 0.883837 O\n0.316895 0.483120 0.885712 O\n0.030671 0.787700 0.923222 O\n",
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"structure_string": "Ba2 Yb2 Si8 N14\n1.0\n3.061030 -5.301860 0.000000\n3.061030 5.301860 -0.000000\n0.000000 0.000000 9.917592\nYb Ba Si N\n2 2 8 14\ndirect\n0.666667 0.333333 0.765058 Yb\n0.333333 0.666667 0.265058 Yb\n0.333333 0.666667 0.636646 Ba\n0.666667 0.333333 0.136646 Ba\n0.000000 0.000000 0.686847 Si\n0.000000 0.000000 0.186847 Si\n0.174240 0.825759 0.952796 Si\n0.825759 0.651519 0.452796 Si\n0.651519 0.825759 0.952796 Si\n0.174241 0.348481 0.952796 Si\n0.825759 0.174240 0.452796 Si\n0.348481 0.174241 0.452796 Si\n0.487193 0.512807 0.903674 N\n0.025612 0.512807 0.903674 N\n0.512807 0.487193 0.403674 N\n0.512807 0.025612 0.403674 N\n0.487193 0.974388 0.903674 N\n0.974388 0.487193 0.403674 N\n0.150383 0.849616 0.124741 N\n0.150384 0.300768 0.124741 N\n0.699232 0.849616 0.124741 N\n0.300768 0.150384 0.624741 N\n0.849616 0.699232 0.624741 N\n0.000000 0.000000 0.875219 N\n0.849616 0.150383 0.624741 N\n0.000000 0.000000 0.375219 N\n",
"nsites": 26,
"nelements": 4,
"elements": [
"Yb",
"Ba",
"Si",
"N"
],
"chemical_system": "Ba-N-Si-Yb",
"density": 5.372559291270694,
"density_atomic": 0.08076836152227289,
"volume": 321.9082263149559,
"volume_molar": 7.456064041040771,
"formula_full": "Ba2 Yb2 Si8 N14",
"formula_reduced": "BaYbSi4N7",
"formula_anonymous": "ABC4D7",
"energy_above_hull": 4.403111063076923,
"spacegroup": 186
},
{
"id": "jvasp-19026",
"created_at": "2022-09-04T14:37:39.474606Z",
"updated_at": "2022-09-04T14:37:39.474636Z",
"structure_string": "Na16 Sn2 Sb8\n1.0\n9.076012 -0.000000 5.240038\n3.025338 8.556946 5.240038\n0.000000 0.000000 10.480076\nNa Sn Sb\n16 2 8\ndirect\n0.000000 0.000000 0.000000 Na\n0.146805 0.603195 0.603195 Na\n0.396805 0.853195 0.853195 Na\n0.603195 0.146805 0.603195 Na\n0.146805 0.146805 0.603195 Na\n0.146805 0.603195 0.146805 Na\n0.396805 0.853195 0.396805 Na\n0.853195 0.396805 0.853195 Na\n0.603195 0.603195 0.146805 Na\n0.396805 0.396805 0.853195 Na\n0.853195 0.853195 0.396806 Na\n0.603195 0.146805 0.146806 Na\n0.853195 0.396805 0.396806 Na\n0.000000 0.500000 -0.000000 Na\n0.500000 0.000000 0.000000 Na\n-0.000000 -0.000000 0.500000 Na\n0.875000 0.875000 0.875001 Sn\n0.125000 0.125000 0.125000 Sn\n0.762574 0.762574 0.212280 Sb\n0.212280 0.762574 0.762574 Sb\n0.762574 0.212280 0.762574 Sb\n0.787720 0.237426 0.237426 Sb\n0.237426 0.787721 0.237426 Sb\n0.237426 0.237426 0.787721 Sb\n0.762574 0.762574 0.762574 Sb\n0.237426 0.237426 0.237426 Sb\n",
"nsites": 26,
"nelements": 3,
"elements": [
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"Sn",
"Sb"
],
"chemical_system": "Na-Sb-Sn",
"density": 3.222147612892341,
"density_atomic": 0.031944424110190335,
"volume": 813.913561575397,
"volume_molar": 18.851930901076802,
"formula_full": "Na16 Sn2 Sb8",
"formula_reduced": "Na8SnSb4",
"formula_anonymous": "AB4C8",
"energy_above_hull": 0.0802483153846154,
"spacegroup": 227
}
]
}