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O\n0.163381 0.690647 0.941212 O\n0.663381 0.309353 0.558788 O\n0.836619 0.309353 0.058788 O\n0.336619 0.690647 0.441212 O\n0.649045 0.495248 0.945273 O\n0.149045 0.504752 0.554727 O\n0.350955 0.504752 0.054727 O\n0.850955 0.495248 0.445273 O\n",
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{
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},
{
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"created_at": "2022-09-04T14:41:10.929111Z",
"structure_string": "Sr4 Re8 H32 C6 N12 O42\n1.0\n9.844026 17.389125 0.023732\n-0.009823 17.399954 3.918063\n9.860987 -0.004209 3.912294\nSr Re H C N O\n4 8 32 6 12 42\ndirect\n0.255627 0.735875 0.541729 Sr\n0.466479 0.541733 0.734147 Sr\n0.707362 0.785339 0.995375 Sr\n0.512956 0.995193 0.785083 Sr\n0.674848 0.276717 0.959519 Re\n0.087591 0.958436 0.277602 Re\n0.288112 0.164143 0.575830 Re\n0.972054 0.574367 0.165749 Re\n0.067150 0.747590 0.455181 Re\n0.732512 0.453596 0.744597 Re\n0.796351 0.518943 0.183059 Re\n0.502827 0.183940 0.518151 Re\n0.921125 0.014345 0.096544 H\n0.966854 0.099925 0.014908 H\n0.153421 0.282411 0.332199 H\n0.233827 0.331196 0.284810 H\n0.703348 0.180745 0.318358 H\n0.797824 0.319504 0.183335 H\n0.930207 0.453132 0.545402 H\n0.069672 0.546897 0.456069 H\n0.033608 0.726740 0.120671 H\n0.121956 0.117845 0.719635 H\n0.128246 0.133670 0.212749 H\n0.523061 0.216745 0.133432 H\n0.135932 0.716508 0.086662 H\n0.059766 0.087227 0.715187 H\n0.164462 0.190861 0.113449 H\n0.533932 0.113123 0.188248 H\n0.958471 0.778313 0.971067 H\n0.296832 0.967597 0.770948 H\n0.279708 0.957237 0.291564 H\n0.476428 0.288839 0.954550 H\n0.024167 0.784809 0.800510 H\n0.389787 0.801982 0.783085 H\n0.455072 0.854262 0.218652 H\n0.473190 0.220293 0.853396 H\n0.470759 0.659066 0.215721 H\n0.651288 0.217970 0.658085 H\n0.032596 0.599714 0.780775 H\n0.593278 0.776685 0.594774 H\n0.497363 0.660717 0.331251 H\n0.503481 0.337944 0.665315 H\n0.914270 0.745026 0.757786 H\n0.581534 0.758505 0.745602 H\n0.725067 0.275374 0.273822 C\n0.973745 0.526142 0.527510 C\n0.102101 0.739492 0.919860 C\n0.235806 0.922713 0.739936 C\n0.329066 0.012871 0.148582 C\n0.508968 0.150684 0.013039 C\n0.789262 0.145690 0.225310 N\n0.837713 0.228677 0.146018 N\n0.022875 0.411720 0.463138 N\n0.102985 0.462714 0.413505 N\n0.084714 0.732047 0.056724 N\n0.125786 0.057398 0.729906 N\n0.196377 0.121358 0.159635 N\n0.515433 0.167876 0.126467 N\n0.029284 0.761242 0.889828 N\n0.318058 0.891659 0.760470 N\n0.354776 0.937084 0.226879 N\n0.486601 0.224035 0.933053 N\n0.517450 0.448291 0.191404 O\n0.841613 0.189648 0.443919 O\n0.056417 0.409915 0.731985 O\n0.802116 0.731063 0.411318 O\n0.606509 0.377913 0.859525 O\n0.146024 0.867512 0.387132 O\n0.384262 0.101082 0.647692 O\n0.865752 0.648863 0.103237 O\n0.904488 0.097153 0.822603 O\n0.180946 0.814927 0.096579 O\n0.426816 0.075490 0.345336 O\n0.150990 0.344390 0.077001 O\n0.681518 0.172817 0.957499 O\n0.186779 0.956810 0.175827 O\n0.288256 0.066428 0.572918 O\n0.076267 0.567375 0.065428 O\n0.128332 0.728958 0.553687 O\n0.592561 0.550107 0.725067 O\n0.697800 0.659428 0.121293 O\n0.525872 0.118985 0.655911 O\n0.890647 0.963139 0.506495 O\n0.642724 0.503528 0.959133 O\n0.748831 0.607662 0.355270 O\n0.286850 0.358621 0.611760 O\n0.262162 0.568529 0.211457 O\n0.961827 0.209855 0.564743 O\n0.039958 0.291194 0.986442 O\n0.681174 0.990414 0.289330 O\n0.988893 0.726156 0.546089 O\n0.738821 0.546802 0.726489 O\n0.704869 0.510666 0.264725 O\n0.519370 0.267025 0.510553 O\n0.560498 0.439457 0.437820 O\n0.809427 0.690110 0.691607 O\n0.179537 0.731584 0.827428 O\n0.255675 0.832865 0.736165 O\n0.423249 0.988099 0.069922 O\n0.518057 0.072205 0.988336 O\n0.403453 0.725192 0.345773 O\n0.521540 0.349536 0.727035 O\n0.901165 0.728511 0.850207 O\n0.522383 0.848216 0.725516 O\n",
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{
"id": "mp-1212004",
"created_at": "2022-09-04T14:41:19.156210Z",
"structure_string": "Li6 Ni6 B6 P12 H36 O66\n1.0\n4.744120 -8.217056 0.000000\n4.744120 8.217056 0.000000\n0.000000 0.000000 15.878961\nLi Ni B P H O\n6 6 6 12 36 66\ndirect\n0.228690 0.457380 0.250000 Li\n0.542620 0.771310 0.583333 Li\n0.771310 0.542620 0.750000 Li\n0.457380 0.228690 0.083333 Li\n0.228690 0.771310 0.916667 Li\n0.771310 0.228690 0.416667 Li\n0.549807 0.099614 0.250000 Ni\n0.900386 0.450193 0.583333 Ni\n0.450193 0.900386 0.750000 Ni\n0.099614 0.549807 0.083333 Ni\n0.549807 0.450193 0.916667 Ni\n0.450193 0.549807 0.416667 Ni\n0.846808 0.693617 0.250000 B\n0.306383 0.153192 0.583333 B\n0.153192 0.306383 0.750000 B\n0.693617 0.846808 0.083333 B\n0.846808 0.153192 0.916667 B\n0.153192 0.846808 0.416667 B\n0.391791 0.168039 0.413724 P\n0.831961 0.223753 0.747057 P\n0.608209 0.831961 0.913724 P\n0.168039 0.391791 0.919609 P\n0.776247 0.608209 0.080391 P\n0.168039 0.776247 0.247057 P\n0.223753 0.831961 0.586276 P\n0.831961 0.608209 0.419609 P\n0.223753 0.391791 0.580391 P\n0.776247 0.168039 0.086276 P\n0.608209 0.776247 0.252943 P\n0.391791 0.223753 0.752943 P\n0.303469 0.438574 0.068791 H\n0.561426 0.864895 0.402124 H\n0.696531 0.561426 0.568791 H\n0.438574 0.303469 0.264542 H\n0.135105 0.696531 0.735458 H\n0.438574 0.135105 0.902124 H\n0.864895 0.561426 0.931209 H\n0.561426 0.696531 0.764542 H\n0.864895 0.303469 0.235458 H\n0.135105 0.438574 0.431209 H\n0.696531 0.135105 0.597876 H\n0.303469 0.864895 0.097876 H\n0.149551 0.117780 0.041139 H\n0.882220 0.031771 0.374472 H\n0.850449 0.882220 0.541139 H\n0.117780 0.149551 0.292195 H\n0.968229 0.850449 0.707805 H\n0.117780 0.968229 0.874472 H\n0.031771 0.882220 0.958861 H\n0.882220 0.850449 0.792195 H\n0.031771 0.149551 0.207805 H\n0.968229 0.117780 0.458861 H\n0.850449 0.968229 0.625528 H\n0.149551 0.031771 0.125528 H\n0.390973 0.594766 0.124841 H\n0.405234 0.796207 0.458175 H\n0.609027 0.405234 0.624841 H\n0.594766 0.390973 0.208492 H\n0.203793 0.609027 0.791508 H\n0.594766 0.203793 0.958175 H\n0.796207 0.405234 0.875159 H\n0.405234 0.609027 0.708492 H\n0.796207 0.390973 0.291508 H\n0.203793 0.594766 0.375159 H\n0.609027 0.203793 0.541825 H\n0.390973 0.796207 0.041825 H\n0.420060 0.182107 0.512585 O\n0.817893 0.237953 0.845918 O\n0.579940 0.817893 0.012585 O\n0.182107 0.420060 0.820749 O\n0.762047 0.579940 0.179251 O\n0.182107 0.762047 0.345918 O\n0.237953 0.817893 0.487415 O\n0.817893 0.579940 0.320749 O\n0.237953 0.420060 0.679251 O\n0.762047 0.182107 0.987415 O\n0.579940 0.762047 0.154082 O\n0.420060 0.237953 0.654082 O\n0.284408 0.494385 0.116706 O\n0.505615 0.790023 0.450039 O\n0.715592 0.505615 0.616706 O\n0.494385 0.284408 0.216627 O\n0.209977 0.715592 0.783373 O\n0.494385 0.209977 0.950039 O\n0.790023 0.505615 0.883294 O\n0.505615 0.715592 0.716627 O\n0.790023 0.284408 0.283373 O\n0.209977 0.494385 0.383294 O\n0.715592 0.209977 0.549961 O\n0.284408 0.790023 0.049961 O\n0.215850 0.019718 0.397883 O\n0.980282 0.196132 0.731217 O\n0.784150 0.980282 0.897883 O\n0.019718 0.215850 0.935450 O\n0.803868 0.784150 0.064550 O\n0.019718 0.803868 0.231217 O\n0.196132 0.980282 0.602117 O\n0.980282 0.784150 0.435450 O\n0.196132 0.215850 0.564550 O\n0.803868 0.019718 0.102117 O\n0.784150 0.803868 0.268783 O\n0.215850 0.196132 0.768783 O\n0.612191 0.134262 0.121564 O\n0.865738 0.477929 0.454897 O\n0.387809 0.865738 0.621564 O\n0.134262 0.612191 0.211770 O\n0.522071 0.387809 0.788230 O\n0.134262 0.522071 0.954897 O\n0.477929 0.865738 0.878436 O\n0.865738 0.387809 0.711770 O\n0.477929 0.612191 0.288230 O\n0.522071 0.134262 0.378436 O\n0.387809 0.522071 0.545103 O\n0.612191 0.477929 0.045103 O\n0.391461 0.316534 0.377687 O\n0.683466 0.074927 0.711020 O\n0.608539 0.683466 0.877687 O\n0.316534 0.391461 0.955647 O\n0.925073 0.608539 0.044353 O\n0.316534 0.925073 0.211020 O\n0.074927 0.683466 0.622313 O\n0.683466 0.608539 0.455647 O\n0.074927 0.391461 0.544353 O\n0.925073 0.316534 0.122313 O\n0.608539 0.925073 0.288980 O\n0.391461 0.074927 0.788980 O\n0.109709 0.219418 0.250000 O\n0.780582 0.890291 0.583333 O\n0.890291 0.780582 0.750000 O\n0.219418 0.109709 0.083333 O\n0.109709 0.890291 0.916667 O\n0.890291 0.109709 0.416667 O\n",
"nsites": 132,
"nelements": 6,
"elements": [
"Li",
"Ni",
"B",
"P",
"H",
"O"
],
"chemical_system": "B-H-Li-Ni-O-P",
"density": 2.578783602324972,
"density_atomic": 0.10662276507594166,
"volume": 1238.009536762468,
"volume_molar": 5.648081585307558,
"formula_full": "Li6 Ni6 B6 P12 H36 O66",
"formula_reduced": "LiNiBP2H6O11",
"formula_anonymous": "ABCD2E6F11",
"energy": -866.98833758,
"energy_per_atom": -6.568093466515151,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -806.40033758,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.2658484,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:16.567000Z",
"spacegroup": 178
}
]
}