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{
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{
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"structure_string": "Na2 Al2 B2 P4 H6 O20\n1.0\n4.001468 5.214294 -0.002673\n-4.001468 5.214294 -0.002673\n0.000000 4.126659 8.072413\nNa Al B P H O\n2 2 2 4 6 20\ndirect\n0.135133 0.864866 0.250000 Na\n0.864866 0.135134 0.750000 Na\n-0.000000 0.500000 0.000000 Al\n0.500000 -0.000000 0.500000 Al\n0.530917 0.469082 0.250000 B\n0.469082 0.530917 0.750000 B\n0.289867 0.156529 0.819333 P\n0.843470 0.710132 0.680667 P\n0.156529 0.289867 0.319334 P\n0.710132 0.843470 0.180667 P\n-0.000000 0.500000 0.500000 H\n0.314005 0.676276 0.565538 H\n0.676276 0.314004 0.065538 H\n0.685995 0.323723 0.434462 H\n0.323723 0.685995 0.934462 H\n0.500000 -0.000000 0.000000 H\n0.635303 0.042467 0.043492 O\n0.957532 0.364696 0.456508 O\n0.364696 0.957532 0.956508 O\n0.042467 0.635303 0.543492 O\n0.933291 0.715287 0.108885 O\n0.284712 0.066708 0.391116 O\n0.066708 0.284712 0.891115 O\n0.715287 0.933291 0.608885 O\n0.078805 0.274495 0.184841 O\n0.274495 0.078805 0.684841 O\n0.921195 0.725504 0.815160 O\n0.528204 0.689193 0.256572 O\n0.310806 0.471795 0.243428 O\n0.689193 0.528204 0.756572 O\n0.432700 0.700661 0.597640 O\n0.299339 0.567299 0.902360 O\n0.567299 0.299338 0.402360 O\n0.700661 0.432700 0.097641 O\n0.725504 0.921194 0.315160 O\n0.471795 0.310806 0.743428 O\n",
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"structure_string": "Ba4 Sb4 O14\n1.0\n-3.892474 5.369704 4.031156\n3.892474 -5.369704 4.031156\n3.892474 5.369704 -4.031156\nBa Sb O\n4 4 14\ndirect\n0.000000 0.000000 0.000000 Ba\n0.500000 0.000000 0.500000 Ba\n0.000000 0.500000 -0.000000 Ba\n-0.000000 -0.000000 0.500000 Ba\n0.500000 0.000000 0.000000 Sb\n0.500000 0.500000 0.000000 Sb\n0.500000 0.500000 0.500000 Sb\n0.000000 0.500000 0.500000 Sb\n0.203742 0.291937 0.911803 O\n0.119867 0.708063 0.411803 O\n0.545602 0.227847 0.922046 O\n0.454397 0.376444 0.682244 O\n0.194200 0.376444 0.422046 O\n0.805800 0.623556 0.577953 O\n0.880133 0.291937 0.588196 O\n0.545603 0.623556 0.317755 O\n0.796258 0.708063 0.088196 O\n0.597878 0.847877 0.749999 O\n0.402122 0.152122 0.250000 O\n0.805800 0.227848 0.182244 O\n0.454398 0.772153 0.077953 O\n0.194200 0.772152 0.817755 O\n",
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"created_at": "2022-09-04T14:38:53.041651Z",
"updated_at": "2022-09-04T14:38:53.041676Z",
"structure_string": "Fe6 P4 O20\n1.0\n7.212602 0.000000 0.000000\n-0.000000 6.331355 3.468191\n-0.000000 -0.054858 7.351044\nFe P O\n6 4 20\ndirect\n0.500000 0.500000 0.000000 Fe\n0.000000 0.000000 0.000000 Fe\n0.220584 0.775310 0.744723 Fe\n0.720584 0.724688 0.255277 Fe\n0.779416 0.224689 0.255277 Fe\n0.279416 0.275310 0.744723 Fe\n0.638687 0.989076 0.748156 P\n0.138687 0.510922 0.251843 P\n0.361313 0.010923 0.251843 P\n0.861313 0.489077 0.748156 P\n0.720589 0.402119 0.930223 O\n0.855483 0.009228 0.195896 O\n0.355483 0.490772 0.804104 O\n0.256963 0.933477 0.454708 O\n0.756963 0.566521 0.545292 O\n0.743037 0.066521 0.545292 O\n0.243037 0.433478 0.454708 O\n0.220589 0.097880 0.069777 O\n0.779411 0.902118 0.930223 O\n0.482275 0.838467 0.248556 O\n0.017724 0.338467 0.248556 O\n0.517724 0.161532 0.751444 O\n0.982275 0.661532 0.751444 O\n0.644517 0.509227 0.195896 O\n0.014304 0.704772 0.209327 O\n0.514304 0.795226 0.790673 O\n0.985695 0.295227 0.790672 O\n0.485696 0.204772 0.209327 O\n0.279411 0.597880 0.069777 O\n0.144517 -0.009228 0.804104 O\n",
"nsites": 30,
"nelements": 3,
"elements": [
"Fe",
"P",
"O"
],
"chemical_system": "Fe-O-P",
"density": 3.8375230907702655,
"density_atomic": 0.08900448219449739,
"volume": 337.06167667424194,
"volume_molar": 6.766109539112979,
"formula_full": "Fe6 P4 O20",
"formula_reduced": "Fe3(PO5)2",
"formula_anonymous": "A2B3C10",
"energy_above_hull": null,
"spacegroup": 14
}
]
}