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"Nd",
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"formula_full": "Li28 Nd12 Hf8 O48",
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{
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"structure_string": "Mg12 B28 Cl4 O52\n1.0\n8.519684 0.000000 0.000000\n0.000000 8.520875 0.000000\n0.000000 0.000000 12.061337\nB Cl Mg O\n28 4 12 52\ndirect\n0.002244 0.003227 0.001170 B\n0.502244 0.996773 0.001170 B\n0.001639 0.497846 0.001754 B\n0.501639 0.502154 0.001754 B\n0.594205 0.250005 0.074247 B\n0.094205 0.749995 0.074247 B\n0.953715 0.250734 0.101606 B\n0.453715 0.749266 0.101606 B\n0.756215 0.252620 0.248968 B\n0.256215 0.747380 0.248968 B\n0.752478 0.096543 0.421023 B\n0.252478 0.903457 0.421023 B\n0.752582 0.403817 0.421501 B\n0.252582 0.596183 0.421501 B\n0.497756 0.003227 0.501170 B\n0.997756 0.996773 0.501170 B\n0.498361 0.497846 0.501754 B\n0.998361 0.502154 0.501754 B\n0.905795 0.250005 0.574247 B\n0.405795 0.749995 0.574247 B\n0.546285 0.250734 0.601606 B\n0.046285 0.749266 0.601606 B\n0.743785 0.252620 0.748968 B\n0.243785 0.747380 0.748968 B\n0.747522 0.096543 0.921023 B\n0.247522 0.903457 0.921023 B\n0.747418 0.403817 0.921501 B\n0.247418 0.596183 0.921501 B\n0.274368 0.249663 0.262701 Cl\n0.774368 0.750337 0.262701 Cl\n0.225632 0.249663 0.762701 Cl\n0.725632 0.750337 0.762701 Cl\n0.482760 0.030554 0.251528 Mg\n0.982760 0.969446 0.251528 Mg\n0.483260 0.468897 0.254087 Mg\n0.983260 0.531103 0.254087 Mg\n0.241776 0.248760 0.475257 Mg\n0.741776 0.751240 0.475257 Mg\n0.017240 0.030554 0.751528 Mg\n0.517240 0.969446 0.751528 Mg\n0.016740 0.468897 0.754087 Mg\n0.516740 0.531103 0.754087 Mg\n0.258224 0.248760 0.975257 Mg\n0.758224 0.751240 0.975257 Mg\n0.465801 0.336168 0.022186 O\n0.965801 0.663832 0.022186 O\n0.043303 0.171144 0.025074 O\n0.543303 0.828856 0.025074 O\n0.550109 0.089673 0.097119 O\n0.050109 0.910327 0.097119 O\n0.961543 0.411847 0.106558 O\n0.461543 0.588153 0.106558 O\n0.639993 0.326907 0.176519 O\n0.139993 0.673093 0.176519 O\n0.882893 0.168547 0.186396 O\n0.382893 0.831453 0.186396 O\n0.829610 0.374752 0.316036 O\n0.329610 0.625248 0.316036 O\n0.675359 0.134886 0.317258 O\n0.175359 0.865114 0.317258 O\n0.911372 0.040413 0.401105 O\n0.411372 0.959587 0.401105 O\n0.588035 0.442612 0.405260 O\n0.088035 0.557388 0.405260 O\n0.331393 0.471405 0.480477 O\n0.831393 0.528595 0.480477 O\n0.165149 0.021027 0.481910 O\n0.665149 0.978973 0.481910 O\n0.766314 0.249717 0.491059 O\n0.266314 0.750283 0.491059 O\n0.034199 0.336168 0.522186 O\n0.534199 0.663832 0.522186 O\n0.456697 0.171144 0.525074 O\n0.956697 0.828856 0.525074 O\n0.949891 0.089673 0.597119 O\n0.449891 0.910327 0.597119 O\n0.538457 0.411847 0.606558 O\n0.038457 0.588153 0.606558 O\n0.860007 0.326907 0.676519 O\n0.360007 0.673093 0.676519 O\n0.617107 0.168547 0.686396 O\n0.117107 0.831453 0.686396 O\n0.670390 0.374752 0.816036 O\n0.170390 0.625248 0.816036 O\n0.824641 0.134886 0.817258 O\n0.324641 0.865114 0.817258 O\n0.588628 0.040413 0.901105 O\n0.088628 0.959587 0.901105 O\n0.911965 0.442612 0.905260 O\n0.411965 0.557388 0.905260 O\n0.168607 0.471405 0.980477 O\n0.668607 0.528595 0.980477 O\n0.334851 0.021027 0.981910 O\n0.834851 0.978973 0.981910 O\n0.733686 0.249717 0.991059 O\n0.233686 0.750283 0.991059 O\n",
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"formula_full": "Mg12 B28 Cl4 O52",
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{
"id": "oqmd-1282799",
"created_at": "2022-09-04T15:42:23.388338Z",
"updated_at": "2022-09-04T15:42:23.388361Z",
"structure_string": "Li28 La12 Ni8 O48\n1.0\n10.705517 0.000000 0.000000\n-3.929520 9.958261 0.000000\n-3.387999 -4.979131 8.850865\nLa Li Ni O\n12 28 8 48\ndirect\n0.250000 0.377266 0.127266 La\n0.377265 0.750000 0.127266 La\n0.375000 0.125000 0.250000 La\n0.875000 0.625000 0.250000 La\n0.750000 0.122735 0.372734 La\n0.122735 0.250000 0.372735 La\n0.877265 0.750000 0.627266 La\n0.250000 0.877266 0.627266 La\n0.125001 0.375000 0.750000 La\n0.625000 0.875000 0.750000 La\n0.622735 0.250000 0.872735 La\n0.750000 0.622735 0.872735 La\n0.115905 0.783606 0.011461 Li\n0.395556 0.227855 0.011462 Li\n0.807907 0.057908 0.115815 Li\n0.772145 0.283606 0.167700 Li\n0.895557 0.884095 0.167700 Li\n0.057907 0.442092 0.250000 Li\n0.692093 0.807907 0.250000 Li\n0.124999 0.875000 0.250000 Li\n0.625000 0.375000 0.250000 Li\n0.615905 0.604444 0.332299 Li\n0.216394 0.727855 0.332299 Li\n0.442092 0.692092 0.384185 Li\n0.716394 0.384094 0.488538 Li\n0.272144 0.104444 0.488539 Li\n0.727854 0.895556 0.511460 Li\n0.283606 0.615905 0.511461 Li\n0.557907 0.307907 0.615814 Li\n0.783606 0.272144 0.667700 Li\n0.384095 0.395556 0.667700 Li\n0.874999 0.125000 0.750000 Li\n0.307908 0.192092 0.750000 Li\n0.942092 0.557907 0.750000 Li\n0.375000 0.625000 0.750000 Li\n0.227855 0.716394 0.832298 Li\n0.104444 0.115905 0.832299 Li\n0.192092 0.942093 0.884186 Li\n0.884095 0.216395 0.988539 Li\n0.604444 0.772145 0.988539 Li\n0.000000 0.000000 0.000000 Ni\n0.500000 0.000000 0.000000 Ni\n0.500000 0.500000 0.000000 Ni\n0.000000 0.500000 0.000000 Ni\n0.500000 0.000000 0.500000 Ni\n0.000000 0.500000 0.500000 Ni\n0.000000 0.000000 0.500001 Ni\n0.500001 0.500001 0.500001 Ni\n0.208727 0.118737 0.021248 O\n0.312521 0.902512 0.021248 O\n0.708726 0.687478 0.089990 O\n0.881264 0.402512 0.089991 O\n0.981108 0.683208 0.092570 O\n0.611463 0.409362 0.092571 O\n0.597914 0.918915 0.122271 O\n0.024358 0.203357 0.122272 O\n0.203356 0.581085 0.178999 O\n0.475644 0.597915 0.178999 O\n0.590638 0.183209 0.202100 O\n0.111463 0.018892 0.202101 O\n0.481108 0.388538 0.297899 O\n0.316791 0.909362 0.297899 O\n0.918916 0.296645 0.321001 O\n0.902086 0.024357 0.321002 O\n0.296645 0.475644 0.377729 O\n0.581084 0.902086 0.377729 O\n0.816792 0.518892 0.407430 O\n0.090639 0.888539 0.407431 O\n0.812522 0.791273 0.410010 O\n0.097489 0.618737 0.410011 O\n0.597488 0.187479 0.478751 O\n0.381264 0.291273 0.478752 O\n0.618736 0.708726 0.521249 O\n0.402512 0.812522 0.521249 O\n0.902512 0.381264 0.589990 O\n0.187479 0.208727 0.589991 O\n0.909362 0.111462 0.592571 O\n0.183209 0.481108 0.592571 O\n0.703355 0.524357 0.622270 O\n0.418915 0.097914 0.622272 O\n0.081085 0.703356 0.678998 O\n0.097915 0.975644 0.678999 O\n0.518891 0.611461 0.702099 O\n0.683208 0.090638 0.702100 O\n0.409361 0.816791 0.797900 O\n0.888538 0.981108 0.797900 O\n0.524358 0.402087 0.821002 O\n0.796646 0.418916 0.821002 O\n0.402086 0.081084 0.877730 O\n0.975644 0.796645 0.877730 O\n0.018891 0.316792 0.907430 O\n0.388538 0.590638 0.907430 O\n0.291273 0.312522 0.910010 O\n0.118737 0.597488 0.910010 O\n0.791273 0.881263 0.978750 O\n0.687478 0.097488 0.978751 O\n",
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"elements": [
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{
"id": "oqmd-688299",
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"structure_string": "B40 H52 Br4\n1.0\n12.116571 0.000000 0.000000\n0.000000 7.481678 0.000000\n-4.587527 0.000000 9.951959\nB Br H\n40 4 52\ndirect\n0.615175 0.670201 0.001387 B\n0.817027 0.949152 0.011087 B\n0.685586 0.910396 0.040911 B\n0.846035 0.525380 0.049564 B\n0.310930 0.486506 0.060761 B\n0.915764 0.766154 0.088566 B\n0.729450 0.518811 0.109341 B\n0.717378 0.739613 0.159818 B\n0.835912 0.884248 0.169089 B\n0.861715 0.650616 0.190668 B\n0.138285 0.150616 0.309332 B\n0.164088 0.384248 0.330911 B\n0.282622 0.239613 0.340182 B\n0.270550 0.018811 0.390659 B\n0.084236 0.266154 0.411434 B\n0.689070 0.986506 0.439239 B\n0.153965 0.025380 0.450436 B\n0.314414 0.410396 0.459089 B\n0.182973 0.449152 0.488913 B\n0.384825 0.170201 0.498613 B\n0.615175 0.829799 0.501387 B\n0.817027 0.550848 0.511087 B\n0.685586 0.589604 0.540911 B\n0.846035 0.974620 0.549564 B\n0.310930 0.013494 0.560761 B\n0.915764 0.733846 0.588566 B\n0.729450 0.981189 0.609341 B\n0.717378 0.760387 0.659818 B\n0.835912 0.615752 0.669089 B\n0.861715 0.849384 0.690668 B\n0.138285 0.349384 0.809332 B\n0.164088 0.115752 0.830911 B\n0.282622 0.260387 0.840182 B\n0.270550 0.481189 0.890659 B\n0.084236 0.233846 0.911434 B\n0.689070 0.513494 0.939239 B\n0.153965 0.474620 0.950436 B\n0.314414 0.089604 0.959089 B\n0.182973 0.050848 0.988913 B\n0.384825 0.329799 0.998613 B\n0.391557 0.667866 0.193405 Br\n0.608443 0.167866 0.306595 Br\n0.391557 0.832134 0.693405 Br\n0.608443 0.332134 0.806595 Br\n0.155866 0.915809 0.026854 H\n0.616257 0.028898 0.029474 H\n0.491500 0.341393 0.032883 H\n0.140933 0.184626 0.039233 H\n0.911480 0.405235 0.052197 H\n0.299027 0.083398 0.072390 H\n0.211337 0.431205 0.078147 H\n0.368016 0.328271 0.109456 H\n0.021105 0.777559 0.113249 H\n0.709614 0.393196 0.163809 H\n0.061750 0.097308 0.205945 H\n0.671737 0.758412 0.237044 H\n0.118252 0.483262 0.237841 H\n0.881748 0.983262 0.262159 H\n0.328263 0.258412 0.262956 H\n0.938250 0.597308 0.294055 H\n0.290386 0.893196 0.336191 H\n0.978895 0.277559 0.386751 H\n0.631984 0.828271 0.390544 H\n0.788663 0.931205 0.421853 H\n0.700973 0.583398 0.427610 H\n0.088520 0.905235 0.447803 H\n0.859067 0.684626 0.460767 H\n0.508500 0.841393 0.467117 H\n0.383743 0.528898 0.470526 H\n0.844134 0.415809 0.473146 H\n0.155866 0.584191 0.526854 H\n0.616257 0.471102 0.529474 H\n0.491500 0.158607 0.532883 H\n0.140933 0.315374 0.539233 H\n0.911480 0.094765 0.552197 H\n0.299027 0.416602 0.572390 H\n0.211337 0.068795 0.578147 H\n0.368016 0.171729 0.609456 H\n0.021105 0.722441 0.613249 H\n0.709614 0.106804 0.663809 H\n0.061750 0.402692 0.705945 H\n0.671737 0.741588 0.737044 H\n0.118252 0.016738 0.737841 H\n0.881748 0.516738 0.762159 H\n0.328263 0.241588 0.762956 H\n0.938250 0.902692 0.794055 H\n0.290386 0.606804 0.836191 H\n0.978895 0.222441 0.886751 H\n0.631984 0.671729 0.890544 H\n0.788663 0.568795 0.921853 H\n0.700973 0.916602 0.927610 H\n0.088520 0.594765 0.947803 H\n0.859067 0.815374 0.960767 H\n0.508500 0.658607 0.967117 H\n0.383743 0.971102 0.970526 H\n0.844134 0.084191 0.973146 H\n",
"nsites": 96,
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"elements": [
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{
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