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"structure_string": "K6 Na4 Li2 Te2 O12\n1.0\n6.806181 0.005823 -0.273505\n-0.379433 7.334741 -1.847574\n0.005438 -0.020394 7.573340\nK Na Li Te O\n6 4 2 2 12\ndirect\n0.776951 0.372254 0.404651 K\n0.435673 0.011082 0.109120 K\n0.244091 0.782725 0.701352 K\n0.276951 0.404650 0.372255 K\n0.935673 0.109120 0.011083 K\n0.744091 0.701351 0.782726 K\n0.895734 0.071319 0.613028 Na\n0.395734 0.613028 0.071320 Na\n0.592730 0.857733 0.431953 Na\n0.092730 0.431953 0.857734 Na\n0.246429 0.033629 0.471898 Li\n0.746429 0.471898 0.033629 Li\n0.497456 0.242989 0.758118 Te\n-0.002544 0.758117 0.242989 Te\n0.509725 0.324412 0.031941 O\n0.598984 0.005487 0.768304 O\n0.899805 0.744243 0.481827 O\n0.221360 0.141715 0.743146 O\n0.098984 0.768304 0.005488 O\n0.721359 0.743145 0.141715 O\n0.009725 0.031941 0.324413 O\n0.495972 0.161553 0.486501 O\n0.995972 0.486501 0.161554 O\n0.272893 0.769942 0.345882 O\n0.399805 0.481826 0.744244 O\n0.772893 0.345881 0.769943 O\n",
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"structure_string": "K4 Na8 Be4 O10\n1.0\n5.959840 0.000000 0.000000\n0.000000 5.959840 0.000000\n0.000000 0.000000 10.020967\nK Na Be O\n4 8 4 10\ndirect\n0.319396 0.319396 0.000000 K\n0.180604 0.819396 0.500000 K\n0.819396 0.180604 0.500000 K\n0.680604 0.680604 0.000000 K\n0.500000 0.000000 0.750000 Na\n0.500000 0.000000 0.250000 Na\n0.000000 0.500000 0.750000 Na\n0.000000 0.500000 0.250000 Na\n0.000000 0.000000 0.226009 Na\n0.500000 0.500000 0.726009 Na\n0.500000 0.500000 0.273991 Na\n0.000000 0.000000 0.773991 Na\n0.187756 0.812244 0.000000 Be\n0.812244 0.187756 0.000000 Be\n0.687756 0.687756 0.500000 Be\n0.312244 0.312244 0.500000 Be\n0.724989 0.275011 0.861714 O\n0.224989 0.224989 0.361714 O\n0.275011 0.724989 0.861714 O\n0.775011 0.775011 0.638286 O\n0.724989 0.275011 0.138286 O\n0.275011 0.724989 0.138286 O\n0.224989 0.224989 0.638286 O\n0.775011 0.775011 0.361714 O\n0.000000 0.000000 0.000000 O\n0.500000 0.500000 0.500000 O\n",
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"structure_string": "Mg4 Ta2 Nb4 O16\n1.0\n5.216039 -0.003343 -0.004844\n-0.171398 5.966173 -0.004190\n-0.599259 -2.424944 9.664959\nMg Ta Nb O\n4 2 4 16\ndirect\n0.765528 0.418820 0.552342 Mg\n0.746926 0.861177 0.462062 Mg\n0.233399 0.583649 0.449207 Mg\n0.252216 0.141922 0.539795 Mg\n0.753107 0.655771 0.991153 Ta\n0.243062 0.348054 0.008843 Ta\n0.279759 0.991452 0.233400 Nb\n0.281120 0.755346 0.753598 Nb\n0.717883 0.248359 0.247642 Nb\n0.718352 0.010139 0.767986 Nb\n0.427092 0.298902 0.382353 O\n0.866553 0.546596 0.384408 O\n0.619836 0.157989 0.618386 O\n0.132217 0.456159 0.616596 O\n0.378844 0.844253 0.382598 O\n0.065123 0.922152 0.631649 O\n0.093762 0.673389 0.103202 O\n0.938194 0.799424 0.866161 O\n0.902573 0.330059 0.897852 O\n0.587279 0.451279 0.114536 O\n0.606094 0.912677 0.114092 O\n0.933087 0.080202 0.368799 O\n0.390691 0.091143 0.886987 O\n0.062274 0.203510 0.135353 O\n0.409200 0.550744 0.886430 O\n0.571948 0.703298 0.618680 O\n",
"nsites": 26,
"nelements": 4,
"elements": [
"Mg",
"Ta",
"Nb",
"O"
],
"chemical_system": "Mg-Nb-O-Ta",
"density": 6.001325726174309,
"density_atomic": 0.08646674727796015,
"volume": 300.6936286896413,
"volume_molar": 6.9646898369392085,
"formula_full": "Mg4 Ta2 Nb4 O16",
"formula_reduced": "Mg2TaNb2O8",
"formula_anonymous": "AB2C2D8",
"energy_above_hull": 3.1205057,
"spacegroup": 2
},
{
"id": "jvasp-21468",
"created_at": "2022-09-04T14:37:34.123352Z",
"updated_at": "2022-09-04T14:37:34.123366Z",
"structure_string": "Nd2 P6 O18\n1.0\n7.080709 0.006610 -0.000000\n-1.856778 6.832925 -0.000000\n-0.000000 -0.000000 7.306774\nNd P O\n2 6 18\ndirect\n0.123469 0.123469 0.250000 Nd\n0.876530 0.876530 0.750000 Nd\n0.747975 0.747975 0.250000 P\n0.252024 0.252024 0.750000 P\n0.313872 0.664241 0.205273 P\n0.686128 0.335758 0.705273 P\n0.664241 0.313872 0.294727 P\n0.335758 0.686127 0.794726 P\n0.175372 0.785888 0.788904 O\n0.824628 0.214111 0.288904 O\n0.785889 0.175372 0.711095 O\n0.214111 0.824627 0.211095 O\n0.132606 0.174831 0.918585 O\n0.253597 0.471360 0.704299 O\n0.825169 0.867393 0.081414 O\n0.624196 0.375804 0.500000 O\n0.375804 0.624195 0.000000 O\n0.471550 0.217022 0.210632 O\n0.528450 0.782977 0.710632 O\n0.217022 0.471550 0.289367 O\n0.782978 0.528450 0.789367 O\n0.528640 0.746402 0.295701 O\n0.471360 0.253597 0.795700 O\n0.746402 0.528640 0.204299 O\n0.174831 0.132606 0.581414 O\n0.867394 0.825169 0.418586 O\n",
"nsites": 26,
"nelements": 3,
"elements": [
"Nd",
"P",
"O"
],
"chemical_system": "Nd-O-P",
"density": 3.5798495260693945,
"density_atomic": 0.0735282309729703,
"volume": 353.605678471414,
"volume_molar": 8.190242958808295,
"formula_full": "Nd2 P6 O18",
"formula_reduced": "Nd(PO3)3",
"formula_anonymous": "AB3C9",
"energy_above_hull": 2.8488807307692308,
"spacegroup": 20
}
]
}