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"structure_string": "Li4 V6 O12\n1.0\n2.844508 -0.006268 0.543179\n1.306463 9.733113 0.982512\n0.012202 0.031535 7.658430\nLi V O\n4 6 12\ndirect\n0.993530 0.996973 0.016182 Li\n0.993604 0.496938 0.516174 Li\n0.673104 0.003021 0.650539 Li\n0.673075 0.503057 0.150487 Li\n0.991901 0.259795 0.756566 V\n0.674761 0.240193 0.410209 V\n0.674843 0.740201 0.910104 V\n0.333390 0.750010 0.583217 V\n0.333289 0.249993 0.083422 V\n0.991825 0.759803 0.256463 V\n0.156518 0.640070 0.046744 O\n0.156466 0.140065 0.546851 O\n0.834565 0.362359 0.968671 O\n0.834591 0.862409 0.468528 O\n0.832125 0.637656 0.697976 O\n0.494631 0.637669 0.372877 O\n0.171966 0.362326 0.293785 O\n0.172083 0.862312 0.793646 O\n0.494663 0.137677 0.873014 O\n0.510193 0.359929 0.619923 O\n0.832052 0.137603 0.198132 O\n0.510153 0.859931 0.119822 O\n",
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"structure_string": "Li2 V2 P4 O14\n1.0\n5.036518 0.018376 0.019147\n0.306683 6.715258 0.008112\n0.399104 2.978088 7.617257\nLi V P O\n2 2 4 14\ndirect\n0.280323 0.819514 -0.003796 Li\n0.790361 0.184794 0.435432 Li\n0.240135 0.219068 0.727376 V\n0.758881 0.796679 0.273071 V\n0.233661 0.115195 0.172892 P\n0.285960 0.459265 0.305300 P\n0.715182 0.541445 0.691211 P\n0.766484 0.890237 0.829129 P\n0.825095 0.707025 0.520320 O\n0.700253 0.657474 0.832283 O\n0.945625 0.073520 0.246468 O\n0.592095 0.055958 0.691674 O\n0.576667 0.496981 0.327442 O\n0.430718 0.479908 0.681681 O\n0.151660 0.297224 0.469387 O\n0.268745 0.113798 0.988242 O\n0.290588 0.356636 0.154201 O\n0.901209 0.348297 0.768039 O\n0.120159 0.666134 0.222044 O\n0.435292 0.966510 0.296811 O\n0.064083 0.926213 0.786381 O\n0.683613 0.862153 0.018315 O\n",
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"structure_string": "Na4 Fe2 Ni2 F14\n1.0\n6.404953 -0.006117 -3.499312\n-2.104545 5.901176 -3.743749\n-0.006029 0.006117 7.298532\nNa Fe Ni F\n4 2 2 14\ndirect\n0.499999 0.500000 -0.000000 Na\n0.000000 0.000000 0.000000 Na\n0.500000 -0.000000 -0.000000 Na\n0.499999 0.500000 0.500000 Na\n-0.000000 0.500001 0.500000 Fe\n0.500000 -0.000000 0.500000 Fe\n0.000000 0.000000 0.500000 Ni\n-0.000000 0.500000 -0.000000 Ni\n0.639180 0.906487 0.732696 F\n0.360819 0.093514 0.267304 F\n0.899292 0.750000 0.149292 F\n0.100707 0.250001 0.850707 F\n0.679559 0.322024 0.767395 F\n0.320440 0.087836 0.642464 F\n0.679559 0.912165 0.357536 F\n0.054628 0.412165 0.232605 F\n0.320440 0.677977 0.232605 F\n0.673789 0.406486 0.267304 F\n0.054628 0.822024 0.642464 F\n0.945371 0.587836 0.767395 F\n0.945371 0.177976 0.357536 F\n0.326209 0.593515 0.732696 F\n",
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"structure_string": "Ba2 P4 H8 O8\n1.0\n3.148633 7.614510 0.000000\n-3.148633 7.614510 0.000000\n0.000000 0.000000 6.188214\nBa P H O\n2 4 8 8\ndirect\n0.250000 0.250000 0.750000 Ba\n0.750000 0.750000 0.250000 Ba\n0.601804 0.601804 0.750000 P\n0.101804 0.101804 0.250000 P\n0.398196 0.398196 0.250000 P\n0.898196 0.898196 0.750000 P\n0.165487 0.922157 0.379885 H\n0.422157 0.665486 0.879884 H\n0.077843 0.834513 0.879884 H\n0.334514 0.577843 0.379885 H\n0.577843 0.334514 0.120115 H\n0.922157 0.165487 0.120115 H\n0.665486 0.422157 0.620115 H\n0.834513 0.077843 0.620115 H\n0.504526 0.803105 0.604015 O\n0.803105 0.504526 0.895984 O\n0.004526 0.303105 0.395985 O\n0.495474 0.196895 0.395985 O\n0.696895 0.995474 0.895984 O\n0.196895 0.495474 0.104015 O\n0.995474 0.696895 0.604015 O\n0.303105 0.004526 0.104015 O\n",
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"structure_string": "Sr6 Zr6 N10\n1.0\n5.908171 0.008828 -1.194319\n-2.515188 7.449002 -2.904621\n0.028110 -0.035135 9.021639\nSr Zr N\n6 6 10\ndirect\n0.746612 0.438958 0.591817 Sr\n0.253387 0.561042 0.408184 Sr\n0.645801 0.800642 0.898589 Sr\n0.354199 0.199358 0.101412 Sr\n0.728857 0.687080 0.253361 Sr\n0.271142 0.312921 0.746640 Sr\n0.891442 0.132783 0.297614 Zr\n0.332124 0.013292 0.358981 Zr\n0.108557 0.867218 0.702387 Zr\n0.123589 0.684122 0.005614 Zr\n0.876410 0.315879 0.994387 Zr\n0.667876 0.986708 0.641019 Zr\n0.180700 0.666295 0.776528 N\n0.995282 0.093601 0.843779 N\n0.004717 0.906399 0.156222 N\n0.731040 0.737493 0.562928 N\n0.268960 0.262508 0.437072 N\n0.763872 0.502117 0.913325 N\n0.236128 0.497884 0.086675 N\n0.271320 0.899055 0.524413 N\n0.728680 0.100945 0.475587 N\n0.819300 0.333705 0.223472 N\n",
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"structure_string": "Hf4 Cr8 Si10\n1.0\n6.894786 -0.006384 -6.094302\n-0.600598 4.714926 -7.879554\n0.004892 0.006384 9.202096\nHf Cr Si\n4 8 10\ndirect\n0.737770 0.358491 0.379280 Hf\n0.262230 0.641509 0.620722 Hf\n0.979213 0.858492 0.120724 Hf\n0.020787 0.141509 0.879278 Hf\n0.189908 0.438167 0.751741 Cr\n0.686426 0.938167 0.748261 Cr\n0.313574 0.061833 0.251741 Cr\n0.810092 0.561834 0.248261 Cr\n0.692176 0.942177 0.250002 Cr\n0.692176 0.442177 0.750001 Cr\n0.307824 0.557824 0.250001 Cr\n0.307824 0.057823 0.750000 Cr\n0.361748 0.935398 0.426352 Si\n0.418997 0.210608 0.208389 Si\n0.581003 0.789393 0.791613 Si\n0.002219 0.710608 0.291612 Si\n0.997782 0.289393 0.708390 Si\n-0.000000 0.250000 0.250000 Si\n-0.000000 0.750000 0.750001 Si\n0.509047 0.435398 0.073650 Si\n0.490953 0.564602 0.926352 Si\n0.638252 0.064602 0.573650 Si\n",
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"structure_string": "Li2 Mn4 B4 O12\n1.0\n5.601780 -0.008361 0.977961\n-0.005760 5.275444 0.023328\n-0.105185 0.026280 7.845097\nLi Mn B O\n2 4 4 12\ndirect\n0.046174 0.656071 0.257553 Li\n0.953736 0.344298 0.742675 Li\n0.194694 0.822783 0.559893 Mn\n0.350484 0.704193 0.918265 Mn\n0.650403 0.296169 0.083557 Mn\n0.804481 0.177591 0.437585 Mn\n0.152590 0.174749 0.094867 B\n0.321106 0.322593 0.419462 B\n0.678102 0.676198 0.581025 B\n0.848307 0.826440 0.904638 B\n0.860806 0.803614 0.471705 O\n0.692553 0.424355 0.612926 O\n0.488402 0.815733 0.667638 O\n0.334401 0.323373 0.005419 O\n0.666306 0.676613 0.993274 O\n0.168898 0.917541 0.104784 O\n0.308214 0.574356 0.385879 O\n0.138567 0.197008 0.529522 O\n0.044504 0.695314 0.811232 O\n0.957120 0.307205 0.188542 O\n0.509000 0.180328 0.333202 O\n0.831158 0.083469 0.896362 O\n",
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"structure_string": "Li2 Fe2 P4 O14\n1.0\n8.348879 0.000000 0.000000\n-0.000000 4.280854 1.976298\n-0.000000 0.308808 7.113990\nLi Fe P O\n2 2 4 14\ndirect\n0.515534 0.680416 0.787522 Li\n0.015534 0.319583 0.212478 Li\n0.157874 0.718193 0.727823 Fe\n0.657875 0.281806 0.272177 Fe\n0.812469 0.563233 0.551408 P\n0.208903 0.936460 0.005825 P\n0.708903 0.063540 0.994175 P\n0.312469 0.436767 0.448592 P\n0.473005 0.311759 0.414928 O\n0.174372 0.204626 0.480291 O\n0.831050 0.438982 0.387311 O\n0.056255 0.773567 0.978139 O\n0.271075 0.760972 0.242330 O\n0.771075 0.239028 0.757670 O\n0.973005 0.688241 0.585073 O\n0.331050 0.561017 0.612689 O\n0.674373 0.795373 0.519709 O\n0.832993 0.109680 0.138462 O\n0.332993 0.890319 0.861538 O\n0.673680 0.729778 0.022754 O\n0.556255 0.226432 0.021861 O\n0.173679 0.270221 -0.022754 O\n",
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"created_at": "2022-09-04T14:38:34.915653Z",
"updated_at": "2022-09-04T14:38:34.915681Z",
"structure_string": "P8 N12 O2\n1.0\n6.125015 0.000000 0.000000\n0.000000 6.885910 0.000000\n0.000000 0.000000 6.893024\nP N O\n8 12 2\ndirect\n0.000000 0.186004 0.500000 P\n0.500000 0.313996 0.000000 P\n0.000000 0.813996 0.500000 P\n0.500000 0.686004 0.000000 P\n0.293710 0.500000 0.359163 P\n0.793710 0.000000 0.140837 P\n0.706291 0.500000 0.640837 P\n0.206291 0.000000 0.859162 P\n0.602838 0.500000 0.863567 N\n0.102838 0.000000 0.636432 N\n0.897163 0.000000 0.363567 N\n0.397162 0.500000 0.136432 N\n0.674738 0.798876 0.121572 N\n0.174738 0.701123 0.378427 N\n0.825263 0.298877 0.621572 N\n0.825263 0.701123 0.621572 N\n0.325263 0.201123 0.878427 N\n0.674738 0.201123 0.121572 N\n0.174738 0.298877 0.378427 N\n0.325263 0.798876 0.878427 N\n0.500000 0.500000 0.500000 O\n0.000000 0.000000 0.000000 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
"P",
"N",
"O"
],
"chemical_system": "N-O-P",
"density": 2.5581269805502713,
"density_atomic": 0.0756735993822913,
"volume": 290.72226218366336,
"volume_molar": 7.958047204252935,
"formula_full": "P8 N12 O2",
"formula_reduced": "P4N6O",
"formula_anonymous": "AB4C6",
"energy_above_hull": 4.928250454545455,
"spacegroup": 58
}
]
}