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{
"id": "mp-13772",
"created_at": "2022-09-04T14:43:07.924495Z",
"structure_string": "Li12 Pr8 B12 O36\n1.0\n14.277516 0.000000 0.000000\n0.000000 5.885636 0.000000\n0.000000 3.730445 8.703034\nLi Pr B O\n12 8 12 36\ndirect\n0.888246 0.948489 0.208069 Li\n0.388246 0.051511 0.291931 Li\n0.111754 0.051511 0.791931 Li\n0.611754 0.948489 0.708069 Li\n0.834710 0.425040 0.003403 Li\n0.334710 0.574960 0.496597 Li\n0.165290 0.574960 0.996597 Li\n0.665290 0.425040 0.503403 Li\n0.785092 0.579772 0.210773 Li\n0.285092 0.420228 0.289227 Li\n0.214908 0.420228 0.789227 Li\n0.714908 0.579772 0.710773 Li\n0.502926 0.653227 0.158932 Pr\n0.002926 0.346773 0.341068 Pr\n0.497074 0.346773 0.841068 Pr\n0.997074 0.653227 0.658932 Pr\n0.663974 0.058355 0.307989 Pr\n0.163974 0.941645 0.192011 Pr\n0.336026 0.941645 0.692011 Pr\n0.836026 0.058355 0.807989 Pr\n0.984988 0.736129 0.013814 B\n0.484988 0.263871 0.486186 B\n0.015012 0.263871 0.986186 B\n0.515012 0.736129 0.513814 B\n0.677159 0.113639 0.983138 B\n0.177159 0.886361 0.516862 B\n0.322841 0.886361 0.016862 B\n0.822841 0.113639 0.483138 B\n0.663550 0.615228 0.971691 B\n0.163550 0.384772 0.528309 B\n0.336450 0.384772 0.028309 B\n0.836450 0.615228 0.471691 B\n0.897257 0.690336 0.080785 O\n0.397257 0.309664 0.419215 O\n0.102743 0.309664 0.919215 O\n0.602743 0.690336 0.580785 O\n0.506849 0.842566 0.354806 O\n0.006849 0.157434 0.145194 O\n0.493151 0.157434 0.645194 O\n0.993151 0.842566 0.854806 O\n0.564601 0.322987 0.394163 O\n0.064601 0.677013 0.105837 O\n0.435399 0.677013 0.605837 O\n0.935399 0.322987 0.894163 O\n0.669682 0.212571 0.823740 O\n0.169682 0.787429 0.676260 O\n0.330318 0.787429 0.176260 O\n0.830318 0.212571 0.323740 O\n0.762476 0.094203 0.055482 O\n0.262476 0.905797 0.444518 O\n0.237524 0.905797 0.944518 O\n0.737524 0.094203 0.555482 O\n0.595185 0.042451 0.069411 O\n0.095185 0.957549 0.430589 O\n0.404815 0.957549 0.930589 O\n0.904815 0.042451 0.569411 O\n0.742159 0.681782 0.878982 O\n0.242159 0.318218 0.621018 O\n0.257841 0.318218 0.121018 O\n0.757841 0.681782 0.378982 O\n0.574679 0.662914 0.906751 O\n0.074679 0.337086 0.593249 O\n0.425321 0.337086 0.093249 O\n0.925321 0.662914 0.406751 O\n0.668771 0.504766 0.130791 O\n0.168771 0.495234 0.369209 O\n0.331229 0.495234 0.869209 O\n0.831229 0.504766 0.630791 O\n",
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"elements": [
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"formula_full": "Li12 Pr8 B12 O36",
"formula_reduced": "Li3Pr2(BO3)3",
"formula_anonymous": "A2B3C3D9",
"energy": -529.46313852,
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"updated_at": "2021-11-28T01:35:58.936000Z",
"spacegroup": 14
},
{
"id": "mp-30061",
"created_at": "2022-09-04T14:43:01.578805Z",
"structure_string": "Sn8 B2 Rh12\n1.0\n2.838534 -4.916485 0.000000\n2.838534 4.916485 0.000000\n0.000000 0.000000 13.879299\nSn B Rh\n8 2 12\ndirect\n0.000000 0.000000 0.750000 Sn\n0.000000 0.000000 0.250000 Sn\n0.333333 0.666667 0.750000 Sn\n0.666667 0.333333 0.250000 Sn\n0.333333 0.666667 0.423017 Sn\n0.666667 0.333333 0.923017 Sn\n0.666667 0.333333 0.576983 Sn\n0.333333 0.666667 0.076983 Sn\n0.000000 0.000000 0.500000 B\n0.000000 0.000000 0.000000 B\n0.335893 0.167947 0.406656 Rh\n0.832053 0.167947 0.406656 Rh\n0.832053 0.664107 0.406656 Rh\n0.167947 0.335893 0.906656 Rh\n0.664107 0.832053 0.593344 Rh\n0.664107 0.832053 0.906656 Rh\n0.335893 0.167947 0.093344 Rh\n0.167947 0.335893 0.593344 Rh\n0.167947 0.832053 0.593344 Rh\n0.832053 0.167947 0.093344 Rh\n0.832053 0.664107 0.093344 Rh\n0.167947 0.832053 0.906656 Rh\n",
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"elements": [
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"density": 9.456737452255691,
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"formula_full": "Sn8 B2 Rh12",
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},
{
"id": "mp-582984",
"created_at": "2022-09-04T14:43:01.585294Z",
"structure_string": "Pr12 Fe26 Pb2\n1.0\n7.694468 0.000000 -2.502816\n-0.814103 7.651280 -2.502816\n0.058351 0.064888 13.258445\nPr Fe Pb\n12 26 2\ndirect\n0.019879 0.519879 0.365622 Pr\n0.980121 0.480121 0.634378 Pr\n0.896994 0.896994 0.793989 Pr\n0.654258 0.154258 0.634378 Pr\n0.603006 0.603006 0.206011 Pr\n0.103006 0.103006 0.206011 Pr\n0.480121 0.654258 0.634378 Pr\n0.845742 0.019879 0.365622 Pr\n0.396994 0.396994 0.793989 Pr\n0.154258 0.980121 0.634378 Pr\n0.519879 0.345742 0.365622 Pr\n0.345742 0.845742 0.365622 Pr\n0.235854 0.735854 0.114289 Fe\n0.933520 0.790217 0.000000 Fe\n0.795608 0.521872 0.817480 Fe\n0.978128 0.704392 0.182520 Fe\n0.878435 0.378435 0.114289 Fe\n0.735854 0.878435 0.114289 Fe\n0.621565 0.764146 0.885711 Fe\n0.066480 0.209783 0.000000 Fe\n0.264146 0.121565 0.885711 Fe\n0.209783 0.933520 0.000000 Fe\n0.764146 0.264146 0.885711 Fe\n0.566480 0.290217 0.000000 Fe\n0.521872 0.021872 0.817480 Fe\n0.378435 0.235854 0.114289 Fe\n0.204392 0.478128 0.182520 Fe\n0.500000 0.000000 0.000000 Fe\n0.709783 0.566480 0.000000 Fe\n0.295608 0.795608 0.817480 Fe\n0.478128 0.978128 0.182520 Fe\n0.704392 0.204392 0.182520 Fe\n0.790217 0.066480 0.000000 Fe\n0.290217 0.433520 0.000000 Fe\n0.000000 0.500000 0.000000 Fe\n0.121565 0.621565 0.885711 Fe\n0.021872 0.295608 0.817480 Fe\n0.433520 0.709783 0.000000 Fe\n0.750000 0.750000 0.500000 Pb\n0.250000 0.250000 0.500000 Pb\n",
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"elements": [
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],
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"density": 7.5434726802283905,
"density_atomic": 0.051081822895631394,
"volume": 783.0574112777183,
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"formula_full": "Pr12 Fe26 Pb2",
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"formula_anonymous": "AB6C13",
"energy": -287.19178517,
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"spacegroup": 140
},
{
"id": "mp-707319",
"created_at": "2022-09-04T14:43:05.596856Z",
"structure_string": "Bi2 H6 Ru6 C18 O18\n1.0\n8.323669 0.000000 0.000000\n-3.395353 -8.741631 0.000000\n-3.945512 1.044411 -12.011946\nBi H Ru C O\n2 6 6 18 18\ndirect\n0.492845 0.215087 0.597149 Bi\n0.507155 0.784913 0.402851 Bi\n0.507489 0.145491 0.858825 H\n0.492511 0.854509 0.141175 H\n0.343143 0.314252 0.794720 H\n0.656857 0.685748 0.205280 H\n0.662247 0.406091 0.852899 H\n0.337753 0.593909 0.147101 H\n0.298483 0.119784 0.749255 Ru\n0.701517 0.880216 0.250745 Ru\n0.709325 0.240827 0.820908 Ru\n0.290675 0.759173 0.179092 Ru\n0.508537 0.453297 0.734640 Ru\n0.491463 0.546703 0.265360 Ru\n0.212746 0.092672 0.875988 C\n0.787254 0.907328 0.124012 C\n0.080422 0.110275 0.638225 C\n0.919578 0.889725 0.361775 C\n0.264856 0.912536 0.712773 C\n0.735144 0.087464 0.287227 C\n0.726197 0.050109 0.792242 C\n0.273803 0.949891 0.207758 C\n0.827518 0.271572 0.980825 C\n0.172482 0.728428 0.019175 C\n0.916623 0.357144 0.778411 C\n0.083377 0.642856 0.221589 C\n0.698663 0.600382 0.689993 C\n0.301337 0.399618 0.310007 C\n0.505944 0.579913 0.850421 C\n0.494056 0.420087 0.149579 C\n0.320770 0.484051 0.614557 C\n0.679230 0.515949 0.385443 C\n0.153292 0.076390 0.948992 O\n0.846708 0.923610 0.051008 O\n0.944578 0.107230 0.573448 O\n0.055422 0.892770 0.426552 O\n0.245719 0.786462 0.693427 O\n0.754281 0.213538 0.306573 O\n0.736646 0.933253 0.776635 O\n0.263354 0.066747 0.223365 O\n0.907350 0.290370 0.075542 O\n0.092650 0.709630 0.924458 O\n0.043323 0.431112 0.753872 O\n0.956677 0.568888 0.246128 O\n0.815238 0.692262 0.665069 O\n0.184762 0.307738 0.334931 O\n0.495497 0.654178 0.917119 O\n0.504503 0.345822 0.082881 O\n0.205740 0.502868 0.542804 O\n0.794260 0.497132 0.457196 O\n",
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"formula_full": "Bi2 H6 Ru6 C18 O18",
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"updated_at": "2021-11-28T01:35:57.338000Z",
"spacegroup": 2
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{
"id": "mp-21282",
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"structure_string": "Na4 S2 O6\n1.0\n2.761382 -4.782854 0.000000\n2.761382 4.782854 0.000000\n0.000000 0.000000 6.199348\nNa S O\n4 2 6\ndirect\n0.333333 0.666667 0.665876 Na\n0.000000 0.000000 0.500000 Na\n0.666667 0.333333 0.334124 Na\n0.000000 0.000000 0.000000 Na\n0.333333 0.666667 0.164861 S\n0.666667 0.333333 0.835139 S\n0.738441 0.120772 0.734792 O\n0.382331 0.261559 0.734792 O\n0.879228 0.617669 0.734792 O\n0.261559 0.879228 0.265208 O\n0.120772 0.382331 0.265208 O\n0.617669 0.738441 0.265208 O\n",
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"formula_full": "Na4 S2 O6",
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{
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"structure_string": "Fe1 Cu1 C5 N6 O1\n1.0\n-3.567134 3.567134 5.535657\n3.567134 -3.567134 5.535657\n3.567134 3.567134 -5.535657\nFe Cu C N O\n1 1 5 6 1\ndirect\n0.997454 0.997454 0.000000 Fe\n0.475761 0.475761 0.000000 Cu\n0.172886 0.172886 0.000000 C\n0.815636 0.198661 0.000000 C\n0.815636 0.815636 0.616975 C\n0.198661 0.198661 0.383025 C\n0.198661 0.815636 0.000000 C\n0.309306 0.695451 0.000000 N\n0.278446 0.278446 0.000000 N\n0.695451 0.695451 0.386144 N\n0.309306 0.309306 0.613856 N\n0.847426 0.847426 0.000000 N\n0.695451 0.309306 0.000000 N\n0.743720 0.743720 0.000000 O\n",
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{
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"structure_string": "Ca8 Si4\n1.0\n4.819887 0.000000 0.000000\n0.000000 7.614753 0.000000\n0.000000 0.000000 9.047210\nCa Si\n8 4\ndirect\n0.750000 0.346168 0.074053 Ca\n0.250000 0.653832 0.925947 Ca\n0.750000 0.846168 0.425947 Ca\n0.250000 0.153832 0.574053 Ca\n0.250000 0.019888 0.177583 Ca\n0.750000 0.980112 0.822417 Ca\n0.250000 0.519888 0.322417 Ca\n0.750000 0.480112 0.677583 Ca\n0.250000 0.752428 0.605594 Si\n0.750000 0.247572 0.394406 Si\n0.250000 0.252428 0.894406 Si\n0.750000 0.747572 0.105594 Si\n",
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{
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"structure_string": "Sn6 N8\n1.0\n0.000000 4.571224 4.571224\n4.571224 0.000000 4.571224\n4.571224 4.571224 0.000000\nSn N\n6 8\ndirect\n0.125000 0.125000 0.125000 Sn\n0.625000 0.125000 0.125000 Sn\n0.125000 0.125000 0.625000 Sn\n0.125000 0.625000 0.125000 Sn\n0.750000 0.750000 0.750000 Sn\n0.500000 0.500000 0.500000 Sn\n0.884065 0.347805 0.884065 N\n0.365935 0.365935 0.902195 N\n0.365935 0.365935 0.365935 N\n0.902195 0.365935 0.365935 N\n0.884065 0.884065 0.884065 N\n0.347805 0.884065 0.884065 N\n0.365935 0.902195 0.365935 N\n0.884065 0.884065 0.347805 N\n",
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{
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"structure_string": "Co4 H16 C16 N8 Cl16\n1.0\n11.372942 0.000000 0.000000\n0.000000 7.686521 0.000000\n0.000000 6.551433 14.919380\nCo H C N Cl\n4 16 16 8 16\ndirect\n0.830161 0.759168 0.967403 Co\n0.669839 0.759168 0.467403 Co\n0.169839 0.240832 0.032597 Co\n0.330161 0.240832 0.532597 Co\n0.730106 0.102864 0.976622 H\n0.769894 0.102864 0.476622 H\n0.269894 0.897136 0.023378 H\n0.230106 0.897136 0.523378 H\n0.762423 0.404391 0.100737 H\n0.737577 0.404391 0.600737 H\n0.237577 0.595609 0.899263 H\n0.262423 0.595609 0.399263 H\n0.835435 0.545900 0.848703 H\n0.664565 0.545900 0.348703 H\n0.164565 0.454100 0.151297 H\n0.335435 0.454100 0.651297 H\n0.084644 0.397895 0.994686 H\n0.415356 0.397895 0.494686 H\n0.915356 0.602105 0.005314 H\n0.584644 0.602105 0.505314 H\n0.713466 0.015542 0.151219 C\n0.786534 0.015542 0.651219 C\n0.286534 0.984458 0.848781 C\n0.213466 0.984458 0.348781 C\n0.544459 0.210506 0.062550 C\n0.955541 0.210506 0.562550 C\n0.455541 0.789494 0.937450 C\n0.044459 0.789494 0.437450 C\n0.000612 0.655464 0.737878 C\n0.499388 0.655464 0.237878 C\n0.999388 0.344536 0.262122 C\n0.500612 0.344536 0.762122 C\n0.976800 0.301837 0.796429 C\n0.523200 0.301837 0.296429 C\n0.023200 0.698163 0.203571 C\n0.476800 0.698163 0.703571 C\n0.628972 0.114740 0.106516 N\n0.871028 0.114740 0.606516 N\n0.371028 0.885260 0.893484 N\n0.128972 0.885260 0.393484 N\n0.989832 0.477893 0.767329 N\n0.510168 0.477893 0.267329 N\n0.010168 0.522107 0.232671 N\n0.489832 0.522107 0.732671 N\n0.020323 0.789726 0.942179 Cl\n0.479677 0.789726 0.442179 Cl\n0.979677 0.210274 0.057821 Cl\n0.520323 0.210274 0.557821 Cl\n0.728204 0.566138 0.100264 Cl\n0.771796 0.566138 0.600264 Cl\n0.271796 0.433862 0.899736 Cl\n0.228204 0.433862 0.399736 Cl\n0.741016 0.597473 0.877999 Cl\n0.758984 0.597473 0.377999 Cl\n0.258984 0.402527 0.122001 Cl\n0.241016 0.402527 0.622001 Cl\n0.717088 0.057136 0.908570 Cl\n0.782912 0.057136 0.408570 Cl\n0.282912 0.942864 0.091430 Cl\n0.217088 0.942864 0.591430 Cl\n",
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],
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"formula_full": "Co4 H16 C16 N8 Cl16",
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"updated_at": "2021-11-28T01:36:11.068000Z",
"spacegroup": 14
},
{
"id": "mp-7624",
"created_at": "2022-09-04T14:43:11.442016Z",
"structure_string": "Er4 Si4 O14\n1.0\n10.811710 0.000000 0.000000\n0.000000 4.747869 0.000000\n0.000000 0.604791 5.555700\nEr Si O\n4 4 14\ndirect\n0.151432 0.108724 0.591922 Er\n0.651432 0.891276 0.908078 Er\n0.848568 0.891276 0.408078 Er\n0.348568 0.108724 0.091922 Er\n0.112417 0.639860 0.145202 Si\n0.612417 0.360140 0.354798 Si\n0.887583 0.360140 0.854798 Si\n0.387583 0.639860 0.645202 Si\n0.202961 0.379851 0.254773 O\n0.702961 0.620149 0.245227 O\n0.797039 0.620149 0.745227 O\n0.297039 0.379851 0.754773 O\n0.183676 0.876796 0.958809 O\n0.683676 0.123204 0.541191 O\n0.816324 0.123204 0.041191 O\n0.316324 0.876796 0.458809 O\n0.500000 0.500000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.449655 0.796885 0.866619 O\n0.949655 0.203115 0.633381 O\n0.550345 0.203115 0.133381 O\n0.050345 0.796885 0.366619 O\n",
"nsites": 22,
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"elements": [
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"chemical_system": "Er-O-Si",
"density": 5.853868256138819,
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"formula_full": "Er4 Si4 O14",
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{
"id": "mp-654008",
"created_at": "2022-09-04T14:43:05.618707Z",
"structure_string": "K3 Cr11 S18\n1.0\n1.760054 10.736240 0.000000\n-1.760054 10.736240 0.000000\n0.000000 2.848897 16.223553\nK Cr S\n3 11 18\ndirect\n0.196726 0.196726 0.911338 K\n0.803274 0.803274 0.088662 K\n0.500000 0.500000 0.500000 K\n0.154067 0.154067 0.278343 Cr\n0.845933 0.845933 0.721657 Cr\n0.708190 0.708190 0.429745 Cr\n0.411392 0.411392 0.867797 Cr\n0.532450 0.532450 0.743208 Cr\n0.467550 0.467550 0.256792 Cr\n0.291810 0.291810 0.570255 Cr\n0.588608 0.588608 0.132203 Cr\n0.167563 0.167563 0.679568 Cr\n0.832437 0.832437 0.320432 Cr\n0.000000 0.000000 0.000000 Cr\n0.367086 0.367086 0.226797 S\n0.579475 0.579475 0.991623 S\n0.167662 0.167662 0.126152 S\n0.273185 0.273185 0.718580 S\n0.708341 0.708341 0.575968 S\n0.424500 0.424500 0.718815 S\n0.632914 0.632914 0.773203 S\n0.064021 0.064021 0.648014 S\n0.832338 0.832338 0.873848 S\n0.866538 0.866538 0.573969 S\n0.935979 0.935979 0.351986 S\n0.575500 0.575500 0.281185 S\n0.133462 0.133462 0.426031 S\n0.420525 0.420525 0.008377 S\n0.006045 0.006045 0.147642 S\n0.726815 0.726815 0.281420 S\n0.993955 0.993955 0.852358 S\n0.291659 0.291659 0.424032 S\n",
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"elements": [
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],
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"density": 3.4298361425195925,
"density_atomic": 0.0521910226856484,
"volume": 613.1322659212698,
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"formula_full": "K3 Cr11 S18",
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"spacegroup": 12
},
{
"id": "mp-1192001",
"created_at": "2022-09-04T14:43:01.581033Z",
"structure_string": "Al2 H12 Br2 O8\n1.0\n0.023349 0.000000 -5.245890\n7.540046 0.000000 0.164909\n-3.781698 -6.785922 2.540491\nAl H Br O\n2 12 2 8\ndirect\n0.200681 0.950681 0.901362 Al\n0.799319 0.049319 0.098638 Al\n0.484911 0.315156 0.144205 H\n0.159295 0.829049 0.144205 H\n0.515089 0.684844 0.855795 H\n0.840705 0.170951 0.855795 H\n0.874698 0.598857 0.709138 H\n0.334439 0.110280 0.709138 H\n0.125302 0.401143 0.290862 H\n0.665561 0.889720 0.290862 H\n0.818366 0.689446 0.564732 H\n0.246366 0.875287 0.564732 H\n0.181634 0.310554 0.435268 H\n0.753634 0.124713 0.435268 H\n0.408774 0.658774 0.317549 Br\n0.591226 0.341226 0.682451 Br\n0.494324 0.172528 0.075305 O\n0.080981 0.902778 0.075305 O\n0.505676 0.827472 0.924695 O\n0.919019 0.097222 0.924695 O\n0.963333 0.690295 0.677301 O\n0.213968 0.987006 0.677301 O\n0.036667 0.309705 0.322699 O\n0.786032 0.012994 0.322699 O\n",
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"formula_full": "Al2 H12 Br2 O8",
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}
]
}