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"structure_string": "La1 Ti1 Al1 Pb1 O6\n1.0\n4.750337 -0.000000 2.742608\n1.583446 4.478660 2.742608\n-0.000000 -0.000000 5.485216\nLa Ti Al Pb O\n1 1 1 1 6\ndirect\n0.500001 0.500000 0.500000 La\n0.250000 0.250000 0.250000 Ti\n0.750001 0.750000 0.750000 Al\n0.000000 0.000000 0.000000 Pb\n0.503352 0.503351 0.996650 O\n0.996651 0.996649 0.503351 O\n0.996650 0.503351 0.503351 O\n0.503352 0.996649 0.996650 O\n0.996650 0.503351 0.996650 O\n0.503352 0.996649 0.503351 O\n",
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{
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"structure_string": "H8 Pb1 C6 S1 O4\n1.0\n4.254708 -0.330059 -0.265821\n-1.608486 4.735076 0.003234\n0.011922 0.287163 10.195558\nH Pb C S O\n8 1 6 1 4\ndirect\n0.269426 0.283884 0.316869 H\n0.639459 0.300768 0.409554 H\n0.251661 0.705649 0.432512 H\n0.214924 0.406036 0.536152 H\n0.077505 0.713075 0.740231 H\n0.844722 0.410763 0.637720 H\n0.316773 0.308886 0.761744 H\n0.666338 0.285962 0.855659 H\n0.283627 0.972124 0.086862 Pb\n0.553287 0.645184 0.904686 C\n0.574961 0.439792 0.802584 C\n0.823829 0.582390 0.696470 C\n0.717897 0.640313 0.267101 C\n0.504862 0.434824 0.369370 C\n0.389756 0.577960 0.475869 C\n0.722292 0.831795 0.584868 S\n0.793240 0.895201 0.922121 O\n0.712747 0.892200 0.250385 O\n0.289029 0.555516 0.973184 O\n0.897577 0.549565 0.198184 O\n",
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"structure_string": "K2 Na2 Nd2 Nb2 O10\n1.0\n5.769467 -0.000000 0.000000\n0.000000 5.769467 0.000000\n0.000000 0.000000 8.303880\nK Na Nd Nb O\n2 2 2 2 10\ndirect\n0.250000 0.750000 0.000000 K\n0.750000 0.250000 0.000000 K\n0.250000 0.250000 0.757861 Na\n0.750000 0.750000 0.242139 Na\n0.250000 0.750000 0.500000 Nd\n0.750000 0.250000 0.500000 Nd\n0.250000 0.250000 0.255829 Nb\n0.750000 0.750000 0.744171 Nb\n0.981988 0.518013 0.671540 O\n0.518013 0.981988 0.671540 O\n0.250000 0.250000 0.030520 O\n0.481988 0.481988 0.328460 O\n0.981988 0.981988 0.671540 O\n0.750000 0.750000 0.969480 O\n0.518013 0.518013 0.671540 O\n0.018012 0.018012 0.328460 O\n0.481988 0.018012 0.328460 O\n0.018012 0.481988 0.328460 O\n",
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"formula_full": "Rb2 Mg2 As2 H24 O20",
"formula_reduced": "RbMgAs(H6O5)2",
"formula_anonymous": "ABCD10E12",
"energy_above_hull": 2.7834998320000004,
"spacegroup": 31
},
{
"id": "jvasp-35198",
"created_at": "2022-09-04T14:38:12.027599Z",
"updated_at": "2022-09-04T14:38:12.027629Z",
"structure_string": "Na2 Li4 B2 P4 O16\n1.0\n-5.444135 0.013539 0.028289\n-0.328032 -7.405406 0.007027\n2.631465 1.724889 7.347138\nNa Li B P O\n2 4 2 4 16\ndirect\n0.252690 0.882969 0.743590 Na\n0.747309 0.117031 0.256411 Na\n0.309057 0.503607 0.857898 Li\n0.690941 0.496394 0.142103 Li\n0.858307 0.467186 0.596227 Li\n0.141691 0.532815 0.403774 Li\n0.748533 0.047579 0.766593 B\n0.251466 0.952421 0.233408 B\n0.146513 0.250587 0.054041 P\n0.853486 0.749413 0.945959 P\n0.378234 0.227797 0.547399 P\n0.621764 0.772203 0.452602 P\n0.197936 0.067802 0.393992 O\n0.802063 0.932199 0.606009 O\n0.356996 0.376984 0.054406 O\n0.643003 0.623016 0.945595 O\n0.275841 0.065118 0.106291 O\n0.724157 0.934882 0.893710 O\n0.200340 0.379561 0.597122 O\n0.032915 0.816720 0.149295 O\n0.987622 0.335137 0.176728 O\n0.012376 0.664864 0.823273 O\n0.496581 0.138312 0.717559 O\n0.503417 0.861688 0.282442 O\n0.411305 0.712943 0.515572 O\n0.967084 0.183280 0.850706 O\n0.799658 0.620439 0.402879 O\n0.588693 0.287057 0.484429 O\n",
"nsites": 28,
"nelements": 5,
"elements": [
"Na",
"Li",
"B",
"P",
"O"
],
"chemical_system": "B-Li-Na-O-P",
"density": 2.6585657711666006,
"density_atomic": 0.09432641216020975,
"volume": 296.8415670516874,
"volume_molar": 6.384363215015141,
"formula_full": "Na2 Li4 B2 P4 O16",
"formula_reduced": "NaLi2B(PO4)2",
"formula_anonymous": "ABC2D2E8",
"energy_above_hull": 2.506575041666667,
"spacegroup": 2
}
]
}