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{
"id": "mp-1221177",
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"structure_string": "Nd28 Cl66\n1.0\n11.153564 0.000000 0.000000\n-3.879277 10.469757 0.000000\n-4.222729 -4.809212 20.167028\nNd Cl\n28 66\ndirect\n0.694174 0.397596 0.544687 Nd\n0.305826 0.602404 0.455313 Nd\n0.924753 0.238024 0.927456 Nd\n0.075247 0.761976 0.072544 Nd\n0.472490 0.550562 0.684821 Nd\n0.527510 0.449438 0.315179 Nd\n0.089784 0.259792 0.570013 Nd\n0.910216 0.740208 0.429987 Nd\n0.137656 0.727708 0.654222 Nd\n0.862344 0.272292 0.345778 Nd\n0.630010 0.458024 0.928929 Nd\n0.369990 0.541976 0.071071 Nd\n0.236496 0.643057 0.881669 Nd\n0.763504 0.356943 0.118331 Nd\n0.857874 0.360772 0.735800 Nd\n0.142126 0.639228 0.264200 Nd\n0.505927 0.978632 0.802633 Nd\n0.494073 0.021368 0.197367 Nd\n0.307850 0.093457 0.967380 Nd\n0.692150 0.906543 0.032620 Nd\n0.860630 0.769166 0.844136 Nd\n0.139370 0.230834 0.155864 Nd\n0.178577 0.135430 0.759785 Nd\n0.821423 0.864570 0.240215 Nd\n0.371464 0.046680 0.577331 Nd\n0.628537 0.953320 0.422669 Nd\n0.751322 0.863806 0.621689 Nd\n0.248678 0.136194 0.378311 Nd\n0.044568 0.063103 0.874336 Cl\n0.955432 0.936897 0.125664 Cl\n0.354280 0.289960 0.885284 Cl\n0.645720 0.710040 0.114716 Cl\n0.031396 0.638129 0.774776 Cl\n0.968604 0.361871 0.225224 Cl\n0.554526 0.607275 0.567708 Cl\n0.445474 0.392725 0.432292 Cl\n0.473199 0.619738 0.960151 Cl\n0.526801 0.380262 0.039849 Cl\n0.244011 0.544794 0.587015 Cl\n0.755989 0.455206 0.412985 Cl\n0.641886 0.204172 0.914794 Cl\n0.358114 0.795828 0.085206 Cl\n0.451190 0.893345 0.932018 Cl\n0.548810 0.106655 0.067982 Cl\n0.960316 0.441213 0.626122 Cl\n0.039684 0.558787 0.373878 Cl\n0.081306 0.356978 0.830886 Cl\n0.918694 0.643022 0.169114 Cl\n0.583570 0.580968 0.822424 Cl\n0.416430 0.419032 0.177576 Cl\n0.762866 0.140065 0.789505 Cl\n0.237134 0.859935 0.210495 Cl\n0.706957 0.501992 0.680571 Cl\n0.293043 0.498008 0.319429 Cl\n0.864654 0.467021 0.018386 Cl\n0.135346 0.532979 0.981614 Cl\n0.118989 0.814722 0.941789 Cl\n0.881011 0.185278 0.058211 Cl\n0.834316 0.492159 0.857493 Cl\n0.165684 0.507841 0.142507 Cl\n0.815066 0.729239 0.976228 Cl\n0.184934 0.270761 0.023772 Cl\n0.265157 0.968975 0.830234 Cl\n0.734843 0.031025 0.169766 Cl\n0.373497 0.303667 0.587247 Cl\n0.626503 0.696333 0.412753 Cl\n0.873089 0.683195 0.563337 Cl\n0.126911 0.316805 0.436663 Cl\n0.142273 0.045265 0.483460 Cl\n0.857727 0.954735 0.516540 Cl\n0.652980 0.187240 0.622777 Cl\n0.347020 0.812760 0.377223 Cl\n0.744000 0.953515 0.903699 Cl\n0.256000 0.046485 0.096301 Cl\n0.341188 0.696549 0.765354 Cl\n0.658812 0.303451 0.234646 Cl\n0.152869 0.980223 0.635346 Cl\n0.847131 0.019777 0.364654 Cl\n0.942114 0.145124 0.670963 Cl\n0.057886 0.854876 0.329037 Cl\n0.661896 0.814244 0.741277 Cl\n0.338104 0.185756 0.258723 Cl\n0.518523 0.870578 0.529057 Cl\n0.481477 0.129422 0.470943 Cl\n0.178712 0.772767 0.517305 Cl\n0.821288 0.227233 0.482695 Cl\n0.414253 0.880936 0.662418 Cl\n0.585747 0.119064 0.337582 Cl\n0.963493 0.869173 0.725402 Cl\n0.036507 0.130827 0.274598 Cl\n0.243796 0.368230 0.709844 Cl\n0.756204 0.631770 0.290156 Cl\n0.443580 0.176210 0.746376 Cl\n0.556420 0.823790 0.253624 Cl\n",
"nsites": 94,
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"elements": [
"Nd",
"Cl"
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"chemical_system": "Cl-Nd",
"density": 4.497667410758433,
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"volume": 2355.006807477472,
"volume_molar": 15.087428175944211,
"formula_full": "Nd28 Cl66",
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"energy": -481.3252600900001,
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"updated_at": "2021-11-28T01:35:53.701000Z",
"spacegroup": 2
},
{
"id": "mp-1222058",
"created_at": "2022-09-04T14:48:19.544946Z",
"structure_string": "Na26 Ge14 Au41\n1.0\n-7.427906 7.433518 7.462108\n7.427906 -7.433518 7.462108\n7.427906 7.433518 -7.462108\nNa Ge Au\n26 14 41\ndirect\n0.000103 0.119941 0.500039 Na\n0.380098 0.880059 0.880162 Na\n0.999897 0.499936 0.119838 Na\n0.619902 0.500064 0.499961 Na\n0.999897 0.880059 0.499961 Na\n0.619902 0.119941 0.119838 Na\n0.000103 0.500064 0.880162 Na\n0.380098 0.499936 0.500039 Na\n0.694939 0.694939 0.000000 Na\n0.305061 0.305061 0.000000 Na\n0.194238 0.000000 0.194238 Na\n0.805762 0.000000 0.805762 Na\n0.500000 0.802267 0.302267 Na\n0.500000 0.197733 0.697733 Na\n0.691142 0.079026 0.387884 Na\n0.308858 0.920974 0.612116 Na\n0.308858 0.696742 0.387884 Na\n0.691142 0.303258 0.612116 Na\n0.800158 0.610919 0.189239 Na\n0.199842 0.389081 0.810761 Na\n0.421680 0.610919 0.810761 Na\n0.578320 0.389081 0.189239 Na\n0.111131 0.810739 0.921870 Na\n0.888869 0.189261 0.078130 Na\n0.111131 0.189261 0.300392 Na\n0.888869 0.810739 0.699608 Na\n0.800896 0.992942 0.192046 Ge\n0.199104 0.007058 0.807954 Ge\n0.199104 0.391150 0.192046 Ge\n0.800896 0.608850 0.807954 Ge\n0.105315 0.805508 0.299807 Ge\n0.894685 0.194492 0.700193 Ge\n0.505701 0.805508 0.700193 Ge\n0.494299 0.194492 0.299807 Ge\n0.307583 0.699297 0.006880 Ge\n0.692417 0.300703 0.993120 Ge\n0.307583 0.300703 0.608286 Ge\n0.692417 0.699297 0.391714 Ge\n0.590085 0.000000 0.590085 Ge\n0.409915 0.000000 0.409915 Ge\n0.957345 0.908557 0.244293 Au\n0.335737 0.091443 0.048789 Au\n0.042655 0.286948 0.951211 Au\n0.664263 0.713052 0.755707 Au\n0.215640 0.759313 0.167850 Au\n0.784360 0.952210 0.543673 Au\n0.591463 0.047790 0.832150 Au\n0.408537 0.240687 0.456327 Au\n0.548695 0.836114 0.091728 Au\n0.744386 0.456968 0.908272 Au\n0.255614 0.163886 0.712582 Au\n0.451305 0.543032 0.287418 Au\n0.042655 0.091443 0.755707 Au\n0.664263 0.908557 0.951211 Au\n0.957345 0.713052 0.048789 Au\n0.335737 0.286948 0.244293 Au\n0.784360 0.240687 0.832150 Au\n0.215640 0.047790 0.456327 Au\n0.408537 0.952210 0.167850 Au\n0.591463 0.759313 0.543673 Au\n0.451305 0.163886 0.908272 Au\n0.255614 0.543032 0.091728 Au\n0.744386 0.836114 0.287418 Au\n0.548695 0.456968 0.712582 Au\n0.896592 0.231275 0.334682 Au\n0.103408 0.768725 0.665318 Au\n0.103408 0.438090 0.334682 Au\n0.896592 0.561910 0.665318 Au\n0.061940 0.664982 0.396958 Au\n0.938060 0.335018 0.603042 Au\n0.268024 0.664982 0.603042 Au\n0.731976 0.335018 0.396958 Au\n0.165230 0.603588 0.768817 Au\n0.834770 0.396412 0.231183 Au\n0.165230 0.396412 0.561642 Au\n0.834770 0.603588 0.438358 Au\n0.000000 0.500000 0.500000 Au\n0.500000 0.407466 0.907466 Au\n0.500000 0.592534 0.092534 Au\n0.092205 0.092205 0.000000 Au\n0.907795 0.907795 0.000000 Au\n",
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"elements": [
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],
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"density": 9.76348913655366,
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"volume": 1648.0952897946531,
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"formula_full": "Na26 Ge14 Au41",
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"energy": -257.87113827,
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"updated_at": "2021-11-28T01:38:58.493000Z",
"spacegroup": 71
},
{
"id": "mp-1221391",
"created_at": "2022-09-04T14:43:33.261462Z",
"structure_string": "Nd50 B28 C52\n1.0\n0.000000 -8.472218 0.000000\n-8.175884 0.000000 2.340633\n-8.091220 0.000000 -28.395785\nNd B C\n50 28 52\ndirect\n0.707282 0.111034 0.478509 Nd\n0.207282 0.388966 0.021491 Nd\n0.292718 0.888966 0.521491 Nd\n0.792718 0.611034 0.978509 Nd\n0.695508 0.099472 0.306630 Nd\n0.195508 0.400528 0.193370 Nd\n0.304492 0.900528 0.693370 Nd\n0.804492 0.599472 0.806630 Nd\n0.907758 0.500228 0.289823 Nd\n0.407758 0.999772 0.210177 Nd\n0.092242 0.499772 0.710177 Nd\n0.592242 0.000228 0.789823 Nd\n0.997900 0.198812 0.385955 Nd\n0.497901 0.301188 0.114045 Nd\n0.002099 0.801188 0.614045 Nd\n0.502100 0.698812 0.885955 Nd\n0.808356 0.208977 0.196691 Nd\n0.308356 0.291023 0.303309 Nd\n0.191644 0.791023 0.803309 Nd\n0.691644 0.708977 0.696691 Nd\n0.801392 0.806218 0.385361 Nd\n0.301392 0.693782 0.114639 Nd\n0.198608 0.193782 0.614639 Nd\n0.698608 0.306218 0.885361 Nd\n0.500000 0.500000 0.500000 Nd\n0.000000 0.000000 -0.000000 Nd\n0.901522 0.693628 0.497696 Nd\n0.401522 0.806372 0.002304 Nd\n0.098478 0.306372 0.502304 Nd\n0.598478 0.193628 0.997696 Nd\n0.502980 0.709246 0.301072 Nd\n0.002980 0.790754 0.198928 Nd\n0.497020 0.290754 0.698928 Nd\n0.997020 0.209246 0.801072 Nd\n0.410980 0.002131 0.392626 Nd\n0.910980 0.497869 0.107374 Nd\n0.589020 0.997869 0.607374 Nd\n0.089020 0.502131 0.892626 Nd\n0.610892 0.402288 0.385918 Nd\n0.110892 0.097712 0.114082 Nd\n0.389108 0.597712 0.614082 Nd\n0.889108 0.902288 0.885918 Nd\n0.618894 0.597366 0.194786 Nd\n0.118894 0.902634 0.305214 Nd\n0.381106 0.402634 0.805214 Nd\n0.881106 0.097366 0.694786 Nd\n0.708942 0.903869 0.112005 Nd\n0.208942 0.596131 0.387995 Nd\n0.291058 0.096131 0.887995 Nd\n0.791058 0.403869 0.612005 Nd\n0.520901 0.713234 0.429607 B\n0.020901 0.786766 0.070393 B\n0.479099 0.286766 0.570393 B\n0.979099 0.213234 0.929607 B\n0.338236 0.288598 0.433479 B\n0.838236 0.211402 0.066521 B\n0.661764 0.711402 0.566521 B\n0.161764 0.788598 0.933479 B\n0.883702 0.466080 0.429040 B\n0.383702 0.033920 0.070960 B\n0.116298 0.533920 0.570960 B\n0.616298 0.966080 0.929040 B\n0.075131 0.921880 0.435767 B\n0.575131 0.578120 0.064233 B\n0.924869 0.078120 0.564233 B\n0.424869 0.421880 0.935767 B\n0.059940 0.155774 0.251230 B\n0.559940 0.344226 0.248770 B\n0.940060 0.844226 0.748770 B\n0.440060 0.655774 0.751230 B\n0.248090 0.650120 0.250713 B\n0.748090 0.849880 0.249287 B\n0.751910 0.349880 0.749287 B\n0.251910 0.150120 0.750713 B\n0.582408 0.796125 0.474716 B\n0.082408 0.703875 0.025284 B\n0.417592 0.203875 0.525284 B\n0.917592 0.296125 0.974716 B\n0.505187 0.701155 0.380879 C\n0.005187 0.798845 0.119121 C\n0.494813 0.298845 0.619121 C\n0.994813 0.201155 0.880879 C\n0.609550 0.785062 0.523969 C\n0.109550 0.714938 0.976031 C\n0.390450 0.214938 0.476031 C\n0.890450 0.285062 0.023969 C\n0.206558 0.601627 0.296896 C\n0.706558 0.898373 0.203104 C\n0.793442 0.398373 0.703104 C\n0.293442 0.101627 0.796896 C\n0.821525 0.398397 0.471558 C\n0.321525 0.101603 0.028442 C\n0.178475 0.601603 0.528442 C\n0.678475 0.898397 0.971558 C\n0.914264 0.508406 0.382128 C\n0.414264 0.991594 0.117872 C\n0.085736 0.491594 0.617872 C\n0.585736 0.008406 0.882128 C\n0.107268 0.897122 0.388050 C\n0.607268 0.602878 0.111950 C\n0.892732 0.102878 0.611950 C\n0.392732 0.397122 0.888050 C\n0.708311 0.103100 0.389361 C\n0.208311 0.396900 0.110639 C\n0.291689 0.896900 0.610639 C\n0.791689 0.603100 0.889361 C\n0.903969 0.500023 0.197484 C\n0.403969 0.999977 0.302516 C\n0.096031 0.499977 0.802516 C\n0.596031 0.000023 0.697484 C\n0.804172 0.802557 0.294395 C\n0.304172 0.697443 0.205605 C\n0.195828 0.197443 0.705605 C\n0.695828 0.302557 0.794395 C\n0.006336 0.197803 0.297006 C\n0.506336 0.302197 0.202994 C\n0.993664 0.802197 0.702994 C\n0.493664 0.697803 0.797006 C\n0.011667 0.992218 0.476948 C\n0.511667 0.507782 0.023052 C\n0.988333 0.007782 0.523052 C\n0.488333 0.492218 0.976948 C\n0.106719 0.102304 0.205987 C\n0.606719 0.397696 0.294013 C\n0.893281 0.897696 0.794013 C\n0.393281 0.602304 0.705987 C\n0.306578 0.299653 0.384876 C\n0.806578 0.200347 0.115124 C\n0.693422 0.700347 0.615124 C\n0.193422 0.799653 0.884876 C\n",
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"volume": 2127.3673381731787,
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"formula_full": "Nd50 B28 C52",
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"updated_at": "2021-11-28T01:36:30.075000Z",
"spacegroup": 14
},
{
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{
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{
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Cu\n0.609920 0.692382 0.725153 Cu\n0.276587 0.032771 0.307618 Cu\n0.943253 0.274847 0.967229 Cu\n0.915774 0.920161 0.124575 Cu\n0.582441 0.204414 0.079839 Cu\n0.249107 0.875425 0.795586 Cu\n0.632674 0.703059 0.901585 Si\n0.299341 0.198525 0.296941 Si\n0.966007 0.098415 0.801475 Si\n0.254854 0.847486 0.297291 Si\n0.921521 0.449805 0.152514 Si\n0.588187 0.702709 0.550195 Si\n0.960305 0.758075 0.136919 Si\n0.626972 0.378845 0.241925 Si\n0.293638 0.863081 0.621155 Si\n0.879672 0.922581 0.961599 Si\n0.546339 0.039017 0.077419 Si\n0.213005 0.038401 0.960983 Si\n0.631684 0.874600 0.244821 Si\n0.298351 0.370221 0.125400 Si\n0.965017 0.755179 0.629779 Si\n0.012273 0.784891 0.963625 Si\n0.678940 0.178733 0.215109 Si\n0.345606 0.036375 0.821267 Si\n0.635677 0.524865 0.568715 Si\n0.302344 0.043851 0.475135 Si\n0.969010 0.431285 0.956149 Si\n0.299991 0.706241 0.792857 Si\n0.966658 0.086616 0.293759 Si\n0.633324 0.207143 0.913384 Si\n0.306872 0.878714 0.131291 Si\n0.973539 0.252577 0.121286 Si\n0.640205 0.868709 0.747423 Si\n0.965849 0.921362 0.469185 Si\n0.632516 0.547823 0.078638 Si\n0.299182 0.530815 0.452177 Si\n0.713548 0.370680 0.744685 Si\n0.380215 0.374006 0.629320 Si\n0.046881 0.255315 0.625994 Si\n0.963952 0.583816 0.788650 Si\n0.630619 0.204835 0.416184 Si\n0.297285 0.211350 0.795165 Si\n0.717515 0.704495 0.409253 Si\n0.384182 0.704758 0.295505 Si\n0.050848 0.590747 0.295242 Si\n0.969615 0.418859 0.456165 Si\n0.636282 0.037306 0.581141 Si\n0.302948 0.543835 0.962694 Si\n",
"nsites": 171,
"nelements": 3,
"elements": [
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],
"chemical_system": "Cu-Li-Si",
"density": 4.049581022556662,
"density_atomic": 0.07392540149819063,
"volume": 2313.1426618519663,
"volume_molar": 8.146240179902705,
"formula_full": "Li66 Cu63 Si42",
"formula_reduced": "Li22(Cu3Si2)7",
"formula_anonymous": "A14B21C22",
"energy": -657.58465945,
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"total_magnetization": 2.23e-05,
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"updated_at": "2021-11-28T01:37:03.137000Z",
"spacegroup": 144
},
{
"id": "mp-1173426",
"created_at": "2022-09-04T14:44:16.349862Z",
"structure_string": "Sr14 Nb19 O57\n1.0\n4.041162 0.000000 0.000000\n0.000000 4.041162 0.000000\n0.000000 0.000000 77.533937\nSr Nb O\n14 19 57\ndirect\n0.000000 0.000000 0.947467 Sr\n0.000000 0.000000 0.421021 Sr\n0.000000 0.000000 0.473702 Sr\n0.000000 0.000000 0.578979 Sr\n0.000000 0.000000 0.684734 Sr\n0.000000 0.000000 0.842519 Sr\n0.000000 0.000000 0.052533 Sr\n0.000000 0.000000 0.157481 Sr\n0.000000 0.000000 0.260119 Sr\n0.000000 0.000000 0.315266 Sr\n0.000000 0.000000 0.368328 Sr\n0.000000 0.000000 0.526298 Sr\n0.000000 0.000000 0.631672 Sr\n0.000000 0.000000 0.739881 Sr\n0.500000 0.500000 0.870369 Nb\n0.500000 0.500000 0.816260 Nb\n0.500000 0.500000 0.974860 Nb\n0.500000 0.500000 0.920731 Nb\n0.500000 0.500000 0.079269 Nb\n0.500000 0.500000 0.025140 Nb\n0.500000 0.500000 0.129631 Nb\n0.500000 0.500000 0.183740 Nb\n0.500000 0.500000 0.234170 Nb\n0.500000 0.500000 0.288676 Nb\n0.500000 0.500000 0.341999 Nb\n0.500000 0.500000 0.447382 Nb\n0.500000 0.500000 0.394668 Nb\n0.500000 0.500000 0.552618 Nb\n0.500000 0.500000 0.500000 Nb\n0.500000 0.500000 0.605332 Nb\n0.500000 0.500000 0.658001 Nb\n0.500000 0.500000 0.711324 Nb\n0.500000 0.500000 0.765830 Nb\n0.000000 0.500000 0.760756 O\n0.500000 0.500000 0.789494 O\n0.500000 0.500000 0.841635 O\n0.500000 0.500000 0.894611 O\n0.500000 0.500000 0.947119 O\n0.500000 0.500000 0.000000 O\n0.500000 0.500000 0.052881 O\n0.500000 0.500000 0.105389 O\n0.500000 0.500000 0.158365 O\n0.500000 0.500000 0.210506 O\n0.500000 0.500000 0.263657 O\n0.500000 0.500000 0.315559 O\n0.500000 0.500000 0.368402 O\n0.500000 0.500000 0.421061 O\n0.500000 0.500000 0.473673 O\n0.500000 0.500000 0.526327 O\n0.500000 0.500000 0.578939 O\n0.500000 0.000000 0.817223 O\n0.500000 0.000000 0.866269 O\n0.500000 0.000000 0.922675 O\n0.500000 0.500000 0.631598 O\n0.500000 0.500000 0.684441 O\n0.500000 0.000000 0.971819 O\n0.500000 0.000000 0.028181 O\n0.500000 0.500000 0.736343 O\n0.500000 0.000000 0.077325 O\n0.500000 0.000000 0.182777 O\n0.500000 0.000000 0.133731 O\n0.500000 0.000000 0.239244 O\n0.500000 0.000000 0.290066 O\n0.500000 0.000000 0.342141 O\n0.500000 0.000000 0.447380 O\n0.500000 0.000000 0.394768 O\n0.500000 0.000000 0.500000 O\n0.500000 0.000000 0.605232 O\n0.500000 0.000000 0.552620 O\n0.500000 0.000000 0.657859 O\n0.500000 0.000000 0.760756 O\n0.500000 0.000000 0.709934 O\n0.000000 0.500000 0.817223 O\n0.000000 0.500000 0.866269 O\n0.000000 0.500000 0.922675 O\n0.000000 0.500000 0.971819 O\n0.000000 0.500000 0.028181 O\n0.000000 0.500000 0.077325 O\n0.000000 0.500000 0.133731 O\n0.000000 0.500000 0.182777 O\n0.000000 0.500000 0.239244 O\n0.000000 0.500000 0.290066 O\n0.000000 0.500000 0.342141 O\n0.000000 0.500000 0.394768 O\n0.000000 0.500000 0.447380 O\n0.000000 0.500000 0.500000 O\n0.000000 0.500000 0.552620 O\n0.000000 0.500000 0.605232 O\n0.000000 0.500000 0.657859 O\n0.000000 0.500000 0.709934 O\n",
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"elements": [
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],
"chemical_system": "Nb-O-Sr",
"density": 5.1196439057611665,
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"volume": 1266.2059738620687,
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"formula_full": "Sr14 Nb19 O57",
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"energy": -784.8380575299999,
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"updated_at": "2021-11-28T01:36:26.893000Z",
"spacegroup": 123
}
]
}