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},
{
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"created_at": "2022-09-04T14:45:39.516633Z",
"structure_string": "Na12 Mn4 P12 H96 O88\n1.0\n14.818344 0.000000 0.000000\n0.000000 9.321580 0.000000\n-14.807462 0.000000 15.247329\nNa Mn P H O\n12 4 12 96 88\ndirect\n0.431682 0.462640 0.290389 Na\n0.568318 0.962640 0.209611 Na\n0.568318 0.537360 0.709611 Na\n0.431682 0.037360 0.790389 Na\n0.684492 0.197077 0.797430 Na\n0.315508 0.697077 0.702570 Na\n0.315508 0.802923 0.202570 Na\n0.684492 0.302923 0.297430 Na\n0.191402 0.260937 0.436865 Na\n0.808598 0.760937 0.063135 Na\n0.808598 0.739063 0.563135 Na\n0.191402 0.239063 0.936865 Na\n0.930909 0.041583 0.182698 Mn\n0.069091 0.541583 0.317302 Mn\n0.069091 0.958417 0.817302 Mn\n0.930909 0.458417 0.682698 Mn\n0.696584 0.278671 0.088861 P\n0.303416 0.778671 0.411139 P\n0.303416 0.721329 0.911139 P\n0.696584 0.221329 0.588861 P\n0.003776 0.269306 0.097090 P\n0.996224 0.769306 0.402910 P\n0.996224 0.730694 0.902910 P\n0.003776 0.230694 0.597090 P\n0.742114 0.154322 0.982604 P\n0.257886 0.654322 0.517396 P\n0.257886 0.845678 0.017396 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{
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"structure_string": "Mn4 H112 C48 Br8 N32 O8\n1.0\n22.466685 0.000000 0.000000\n0.000000 7.467859 0.000000\n0.000000 0.000000 12.120213\nMn H C Br N O\n4 112 48 8 32 8\ndirect\n0.619066 0.987421 0.642000 Mn\n0.380934 0.012579 0.142000 Mn\n0.880934 0.487421 0.142000 Mn\n0.119066 0.512579 0.642000 Mn\n0.535260 0.695241 0.665251 H\n0.464740 0.304759 0.165251 H\n0.964740 0.195241 0.165251 H\n0.035260 0.804759 0.665251 H\n0.550086 0.749117 0.791308 H\n0.449914 0.250883 0.291308 H\n0.949914 0.249117 0.291308 H\n0.050086 0.750883 0.791308 H\n0.705684 0.275205 0.611765 H\n0.294316 0.724795 0.111765 H\n0.794316 0.775205 0.111765 H\n0.205684 0.224795 0.611765 H\n0.700448 0.175315 0.492669 H\n0.299552 0.824685 0.992669 H\n0.799552 0.675315 0.992669 H\n0.200448 0.324685 0.492669 H\n0.683633 0.609176 0.571413 H\n0.316367 0.390824 0.071413 H\n0.816367 0.109176 0.071413 H\n0.183633 0.890824 0.571413 H\n0.653978 0.563398 0.705273 H\n0.346022 0.436602 0.205273 H\n0.846022 0.063398 0.205273 H\n0.153978 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C\n0.221510 0.709415 0.814580 C\n0.796952 0.546007 0.624930 C\n0.203048 0.453993 0.124930 C\n0.703048 0.046007 0.124930 C\n0.296952 0.953993 0.624930 C\n0.824097 0.726789 0.778868 C\n0.175903 0.273211 0.278868 C\n0.675903 0.226789 0.278868 C\n0.324097 0.773211 0.778868 C\n0.754838 0.484810 0.802710 C\n0.245162 0.515190 0.302710 C\n0.745162 0.984810 0.302710 C\n0.254838 0.015190 0.802710 C\n0.515699 0.183503 0.471495 C\n0.484301 0.816497 0.971495 C\n0.984301 0.683503 0.971495 C\n0.015699 0.316497 0.471495 C\n0.476347 0.136113 0.653779 C\n0.523653 0.863887 0.153779 C\n0.023653 0.636113 0.153779 C\n0.976347 0.363887 0.653779 C\n0.547116 0.371501 0.620652 C\n0.452884 0.628499 0.120652 C\n0.952884 0.871501 0.120652 C\n0.047116 0.128499 0.620652 C\n0.414297 0.256171 0.511691 C\n0.585703 0.743829 0.011691 C\n0.085703 0.756171 0.011691 C\n0.914297 0.243829 0.511691 C\n0.445023 0.441334 0.661042 C\n0.554977 0.558666 0.161042 C\n0.054977 0.941334 0.161042 C\n0.945023 0.058666 0.661042 C\n0.484384 0.492259 0.479514 C\n0.515616 0.507741 0.979514 C\n0.015616 0.992259 0.979514 C\n0.984384 0.007741 0.479514 C\n0.611383 0.821123 0.450372 Br\n0.388617 0.178877 0.950372 Br\n0.888617 0.321123 0.950372 Br\n0.111383 0.678877 0.450372 Br\n0.624652 0.153305 0.835245 Br\n0.375348 0.846695 0.335245 Br\n0.875348 0.653305 0.335245 Br\n0.124652 0.346695 0.835245 Br\n0.707767 0.793957 0.694554 N\n0.292233 0.206043 0.194554 N\n0.792233 0.293957 0.194554 N\n0.207767 0.706043 0.694554 N\n0.742683 0.481655 0.682637 N\n0.257317 0.518345 0.182637 N\n0.757317 0.981655 0.182637 N\n0.242683 0.018345 0.682637 N\n0.813238 0.728529 0.659451 N\n0.186762 0.271471 0.159451 N\n0.686762 0.228529 0.159451 N\n0.313238 0.771471 0.659451 N\n0.770835 0.667396 0.841690 N\n0.229165 0.332604 0.341690 N\n0.729165 0.167396 0.341690 N\n0.270835 0.832604 0.841690 N\n0.531268 0.184679 0.590811 N\n0.468732 0.815321 0.090811 N\n0.968732 0.684679 0.090811 N\n0.031268 0.315321 0.590811 N\n0.466867 0.309118 0.444880 N\n0.533133 0.690882 0.944880 N\n0.033133 0.809118 0.944880 N\n0.966867 0.190882 0.444880 N\n0.426920 0.259086 0.630421 N\n0.573080 0.740914 0.130421 N\n0.073080 0.759086 0.130421 N\n0.926920 0.240914 0.630421 N\n0.498538 0.499692 0.598775 N\n0.501462 0.500308 0.098775 N\n0.001462 0.999692 0.098775 N\n0.998538 0.000308 0.598775 N\n0.557604 0.782423 0.712809 O\n0.442396 0.217577 0.212809 O\n0.942396 0.282423 0.212809 O\n0.057604 0.717577 0.712809 O\n0.682021 0.187546 0.567479 O\n0.317979 0.812454 0.067479 O\n0.817979 0.687546 0.067479 O\n0.182021 0.312454 0.567479 O\n",
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"elements": [
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},
{
"id": "mp-1197608",
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O\n0.605611 0.486635 0.218570 O\n0.894389 0.986635 0.718570 O\n0.394389 0.513365 0.781430 O\n0.105611 0.013365 0.281430 O\n0.370799 0.357863 0.017375 O\n0.129202 0.857863 0.517375 O\n0.629201 0.642137 0.982625 O\n0.870798 0.142137 0.482625 O\n0.352341 0.128251 0.019025 O\n0.147658 0.628251 0.519024 O\n0.647659 0.871749 0.980975 O\n0.852342 0.371749 0.480976 O\n0.918844 0.496107 0.106511 O\n0.581155 0.996107 0.606511 O\n0.081156 0.503893 0.893489 O\n0.418845 0.003893 0.393489 O\n0.990182 0.432011 0.311636 O\n0.509818 0.932011 0.811636 O\n0.009819 0.567989 0.688364 O\n0.490182 0.067989 0.188364 O\n",
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"formula_full": "Na12 Mg4 P12 H96 O88",
"formula_reduced": "Na3MgP3(H12O11)2",
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{
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H\n0.153862 0.727070 0.256407 H\n0.940699 0.425275 0.749945 H\n0.059301 0.574725 0.250055 H\n0.192414 0.358630 0.861582 H\n0.807586 0.641370 0.138418 H\n0.140389 0.461112 0.875601 H\n0.859611 0.538888 0.124399 H\n0.042849 0.307090 0.866271 H\n0.957151 0.692910 0.133729 H\n0.203324 0.501888 0.514311 H\n0.796676 0.498112 0.485689 H\n0.318250 0.469387 0.508337 H\n0.681750 0.530613 0.491663 H\n0.185137 0.375672 0.444855 H\n0.814863 0.624328 0.555145 H\n0.934878 0.302372 0.544637 H\n0.065122 0.697628 0.455363 H\n0.930807 0.182929 0.476373 H\n0.069193 0.817071 0.523627 H\n0.914765 0.170586 0.558849 H\n0.085235 0.829414 0.441151 H\n0.277961 0.210248 0.541331 H\n0.722039 0.789752 0.458669 H\n0.140065 0.111526 0.557240 H\n0.859935 0.888474 0.442760 H\n0.149667 0.124208 0.474181 H\n0.850333 0.875792 0.525819 H\n0.096127 0.581568 0.571467 H\n0.903873 0.418432 0.428533 H\n0.986620 0.528180 0.620088 H\n0.013380 0.471820 0.379912 H\n0.062879 0.682857 0.628978 H\n0.937121 0.317143 0.371022 H\n0.253447 0.712541 0.848654 H\n0.746553 0.287459 0.151346 H\n0.174636 0.776610 0.826489 H\n0.825364 0.223390 0.173511 H\n0.098933 0.621880 0.817658 H\n0.901067 0.378120 0.182342 H\n0.329235 0.823430 0.510127 H\n0.670765 0.176570 0.489873 H\n0.393347 0.749167 0.456947 H\n0.606653 0.250833 0.543053 H\n0.279666 0.668948 0.496592 H\n0.720334 0.331052 0.503408 H\n0.616856 0.726170 0.624457 H\n0.383144 0.273830 0.375543 H\n0.476112 0.603109 0.575330 H\n0.523888 0.396891 0.424670 H\n0.584882 0.683160 0.532718 H\n0.415118 0.316840 0.467282 H\n0.704152 0.019153 0.643551 H\n0.295848 0.980847 0.356449 H\n0.668242 0.981002 0.552618 H\n0.331758 0.018998 0.447382 H\n0.607735 0.055321 0.608746 H\n0.392265 0.944679 0.391254 H\n0.630125 0.186147 0.757940 H\n0.369875 0.813853 0.242060 H\n0.552424 0.256763 0.795946 H\n0.447576 0.743237 0.204054 H\n0.582670 0.171605 0.835833 H\n0.417330 0.828395 0.164167 H\n0.426489 0.052955 0.603238 H\n0.573511 0.947045 0.396762 H\n0.273519 0.960970 0.599976 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C\n0.117910 0.367768 0.849301 C\n0.882090 0.632232 0.150699 C\n0.223181 0.429969 0.499508 C\n0.776819 0.570031 0.500492 C\n0.958927 0.233314 0.532000 C\n0.041073 0.766686 0.468000 C\n0.183404 0.173330 0.529784 C\n0.816596 0.826670 0.470216 C\n0.071893 0.604222 0.621383 C\n0.928107 0.395778 0.378617 C\n0.180486 0.695333 0.812562 C\n0.819514 0.304667 0.187438 C\n0.356011 0.757108 0.503099 C\n0.643989 0.242892 0.496901 C\n0.548963 0.691665 0.579339 C\n0.451037 0.308335 0.420661 C\n0.634804 0.988922 0.600241 C\n0.365196 0.011078 0.399759 C\n0.560653 0.177344 0.786494 C\n0.439347 0.822656 0.213506 C\n0.356665 0.040078 0.632078 C\n0.643335 0.959922 0.367922 C\n0.256099 0.998033 0.779521 C\n0.743901 0.001967 0.220479 C\n",
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"volume_molar": 8.602266836642787,
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},
{
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"density": 1.5342285962183722,
"density_atomic": 0.10748261140632383,
"volume": 2009.6273915735123,
"volume_molar": 5.602897697781172,
"formula_full": "Na16 H112 C8 O80",
"formula_reduced": "Na2H14CO10",
"formula_anonymous": "AB2C10D14",
"energy": -1181.90403158,
"energy_per_atom": -5.471777923981482,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1126.94403158,
"band_gap": 4.197,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:30.271000Z",
"spacegroup": 61
}
]
}