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{
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"structure_string": "Sr10 Sm6 Al6 Si30 N54 O7\n1.0\n0.000000 8.537184 16.771194\n4.984266 0.000000 16.771194\n4.984266 8.537184 0.000000\nSr Sm Al Si N O\n10 6 6 30 54 7\ndirect\n0.339053 0.660947 0.982662 Sr\n0.017338 0.982662 0.660947 Sr\n0.658270 0.644446 0.012782 Sr\n0.027050 0.678923 0.972950 Sr\n0.863049 0.136951 0.136951 Sr\n0.355554 0.341730 0.315498 Sr\n0.321077 0.972950 0.678923 Sr\n0.987218 0.315498 0.341730 Sr\n0.684502 0.012782 0.644446 Sr\n0.491817 0.508183 0.508183 Sr\n0.289672 0.317970 0.710328 Sm\n0.050663 0.335469 0.949337 Sm\n0.682030 0.710328 0.317970 Sm\n0.941569 0.558431 0.558431 Sm\n0.664531 0.949337 0.335469 Sm\n0.441569 0.058431 0.058431 Sm\n0.262273 0.558183 0.090785 Al\n0.441817 0.737727 0.911241 Al\n0.132079 0.760188 0.867921 Al\n0.909215 0.911241 0.737727 Al\n0.239812 0.867921 0.760188 Al\n0.088759 0.090785 0.558183 Al\n0.570259 0.524987 0.121323 Si\n0.515418 0.956186 0.666743 Si\n0.878677 0.216569 0.429741 Si\n0.224311 0.872848 0.281972 Si\n0.929382 0.249934 0.893866 Si\n0.620870 0.281972 0.872848 Si\n0.010184 0.652732 0.310018 Si\n0.750066 0.070618 0.073182 Si\n0.337365 0.320855 0.009437 Si\n0.861653 0.666743 0.956186 Si\n0.475013 0.429741 0.216569 Si\n0.127152 0.775689 0.379130 Si\n0.347268 0.989816 0.972934 Si\n0.242973 0.566355 0.578830 Si\n0.990563 0.667656 0.662635 Si\n0.332344 0.009437 0.320855 Si\n0.582699 0.224244 0.417301 Si\n0.783431 0.121323 0.524987 Si\n0.106134 0.073182 0.070618 Si\n0.689982 0.972934 0.989816 Si\n0.718028 0.379130 0.775689 Si\n0.421170 0.388158 0.757027 Si\n0.027066 0.310018 0.652732 Si\n0.043814 0.484582 0.138347 Si\n0.926818 0.893866 0.249934 Si\n0.333257 0.138347 0.484582 Si\n0.433645 0.757027 0.388158 Si\n0.775756 0.417301 0.224244 Si\n0.679145 0.662635 0.667656 Si\n0.611842 0.578830 0.566355 Si\n0.863712 0.484833 0.644777 N\n0.070680 0.068479 0.756175 N\n0.929701 0.643627 0.286980 N\n0.355223 0.993322 0.136288 N\n0.484498 0.965044 0.515502 N\n0.293643 0.588823 0.219629 N\n0.434013 0.724108 0.565987 N\n0.632247 0.367753 0.856779 N\n0.515167 0.136288 0.993322 N\n0.411177 0.706357 0.102095 N\n0.143221 0.856779 0.367753 N\n0.764216 0.082725 0.235784 N\n0.175221 0.530989 0.633799 N\n0.503306 0.787753 0.858106 N\n0.366574 0.075026 0.316868 N\n0.469011 0.824779 0.340009 N\n0.356373 0.070299 0.860309 N\n0.074456 0.060475 0.258542 N\n0.924974 0.633426 0.758468 N\n0.977256 0.303550 0.836852 N\n0.606528 0.258542 0.060475 N\n0.139691 0.286980 0.643627 N\n0.104666 0.756175 0.068479 N\n0.141894 0.149165 0.496694 N\n0.163148 0.117658 0.022744 N\n0.433825 0.406038 0.396994 N\n0.683132 0.758468 0.633426 N\n0.113398 0.745175 0.556866 N\n0.593962 0.566175 0.236857 N\n0.763143 0.396994 0.406038 N\n0.552908 0.447092 0.217145 N\n0.443134 0.415439 0.886602 N\n0.212247 0.496694 0.149165 N\n0.254825 0.886602 0.415439 N\n0.659991 0.633799 0.530989 N\n0.897905 0.219629 0.588823 N\n0.850835 0.858106 0.787753 N\n0.741458 0.393472 0.925544 N\n0.275892 0.565987 0.724108 N\n0.882342 0.836852 0.303550 N\n0.241532 0.316868 0.075026 N\n0.584561 0.556866 0.745175 N\n0.006678 0.644777 0.484833 N\n0.696450 0.022744 0.117658 N\n0.782855 0.217145 0.447092 N\n0.366201 0.340009 0.824779 N\n0.243825 0.895334 0.929320 N\n0.780371 0.102095 0.706357 N\n0.939525 0.925544 0.393472 N\n0.603006 0.236857 0.566175 N\n0.917275 0.235784 0.082725 N\n0.931521 0.929320 0.895334 N\n0.034956 0.515502 0.965044 N\n0.713020 0.860309 0.070299 N\n0.792597 0.636193 0.027478 O\n0.529792 0.179658 0.470208 O\n0.363807 0.207403 0.456267 O\n0.215357 0.784643 0.784643 O\n0.543733 0.027478 0.636193 O\n0.972522 0.456267 0.207403 O\n0.820342 0.470208 0.179658 O\n",
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"elements": [
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"Sm",
"Al",
"Si",
"N",
"O"
],
"chemical_system": "Al-N-O-Si-Sm-Sr",
"density": 4.247873135888594,
"density_atomic": 0.07917145232359157,
"volume": 1427.282141271623,
"volume_molar": 7.606454830948601,
"formula_full": "Sr10 Sm6 Al6 Si30 N54 O7",
"formula_reduced": "Sr10Sm6Al6Si30N54O7",
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"updated_at": "2021-11-28T01:36:05.052000Z",
"spacegroup": 42
},
{
"id": "mp-43134",
"created_at": "2022-09-04T14:43:55.673328Z",
"structure_string": "Na4 Nd4 Ti4 Nb4 O24 F4\n1.0\n7.378429 0.000000 0.000000\n0.000000 7.378429 0.000000\n0.000000 0.000000 10.475477\nNa Nd Ti Nb O F\n4 4 4 4 24 4\ndirect\n0.500000 0.729606 0.000000 Na\n0.500000 0.270394 0.500000 Na\n0.729606 0.500000 0.750000 Na\n0.270394 0.500000 0.250000 Na\n0.000000 0.725994 0.000000 Nd\n0.274006 0.000000 0.250000 Nd\n0.725994 0.000000 0.750000 Nd\n0.000000 0.274006 0.500000 Nd\n0.764671 0.000000 0.250000 Ti\n0.000000 0.235329 0.000000 Ti\n0.235329 0.000000 0.750000 Ti\n0.000000 0.764671 0.500000 Ti\n0.500000 0.757483 0.500000 Nb\n0.242517 0.500000 0.750000 Nb\n0.500000 0.242517 0.000000 Nb\n0.757483 0.500000 0.250000 Nb\n0.556722 0.948101 0.367710 O\n0.751468 0.773190 0.571739 O\n0.958366 0.958366 0.375000 O\n0.041634 0.041634 0.875000 O\n0.051899 0.443278 0.882290 O\n0.041634 0.958366 0.625000 O\n0.226810 0.248532 0.678261 O\n0.226810 0.751468 0.821739 O\n0.248532 0.226810 0.071739 O\n0.443278 0.051899 0.867710 O\n0.437841 0.437841 0.875000 O\n0.443278 0.948101 0.632290 O\n0.562159 0.437841 0.125000 O\n0.562159 0.562159 0.375000 O\n0.556722 0.051899 0.132290 O\n0.773190 0.751468 0.178261 O\n0.751468 0.226810 0.928261 O\n0.773190 0.248532 0.321739 O\n0.948101 0.556722 0.382290 O\n0.958366 0.041634 0.125000 O\n0.948101 0.443278 0.117710 O\n0.051899 0.556722 0.617710 O\n0.248532 0.773190 0.428261 O\n0.437841 0.562159 0.625000 O\n0.741283 0.258717 0.625000 F\n0.258717 0.741283 0.125000 F\n0.258717 0.258717 0.375000 F\n0.741283 0.741283 0.875000 F\n",
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"F"
],
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"formula_full": "Na4 Nd4 Ti4 Nb4 O24 F4",
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{
"id": "mp-757218",
"created_at": "2022-09-04T14:43:53.647498Z",
"structure_string": "K4 Na2 H18 Pd1 I2 O20\n1.0\n6.841118 0.000000 0.000000\n-0.545170 7.291202 0.000000\n-2.757199 -0.947754 10.581615\nK Na H Pd I O\n4 2 18 1 2 20\ndirect\n0.099577 0.331138 0.615978 K\n0.085418 0.318357 0.139199 K\n0.914582 0.681643 0.860801 K\n0.900423 0.668862 0.384022 K\n0.293672 0.831412 0.232836 Na\n0.706328 0.168588 0.767164 Na\n0.144808 0.139095 0.863157 H\n0.176917 0.357222 0.879032 H\n0.091795 0.111424 0.379602 H\n0.307404 0.012245 0.567841 H\n0.361326 0.645868 0.464733 H\n0.329405 0.130319 0.391076 H\n0.546157 0.465874 0.876738 H\n0.388565 0.490591 0.366515 H\n0.651666 0.384576 0.004039 H\n0.348334 0.615424 0.995961 H\n0.611435 0.509409 0.633485 H\n0.453843 0.534126 0.123262 H\n0.670595 0.869681 0.608924 H\n0.638674 0.354132 0.535267 H\n0.692596 0.987755 0.432159 H\n0.908205 0.888576 0.620398 H\n0.823083 0.642778 0.120968 H\n0.855192 0.860905 0.136843 H\n0.500000 0.000000 0.000000 Pd\n0.343668 0.794036 0.740544 I\n0.656332 0.205964 0.259456 I\n0.072090 0.252915 0.865914 O\n0.083511 0.732099 0.637579 O\n0.236019 0.928027 0.867658 O\n0.337534 0.575724 0.822690 O\n0.215299 0.041314 0.399157 O\n0.355193 0.038155 0.661830 O\n0.310086 0.598883 0.373612 O\n0.481897 0.700280 0.625791 O\n0.602701 0.894437 0.855322 O\n0.332110 0.597627 0.081962 O\n0.667890 0.402373 0.918038 O\n0.397299 0.105563 0.144678 O\n0.518103 0.299720 0.374209 O\n0.689914 0.401117 0.626388 O\n0.644807 0.961845 0.338170 O\n0.784701 0.958686 0.600843 O\n0.662466 0.424276 0.177310 O\n0.763981 0.071973 0.132342 O\n0.916489 0.267901 0.362421 O\n0.927910 0.747085 0.134086 O\n",
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"formula_full": "K4 Na2 H18 Pd1 I2 O20",
"formula_reduced": "K4Na2H18Pd(IO10)2",
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"spacegroup": 2
},
{
"id": "mp-1197408",
"created_at": "2022-09-04T14:43:06.323912Z",
"structure_string": "Fe4 H48 C24 N4 Cl8 O16\n1.0\n8.861632 0.000000 0.000000\n0.000000 8.391003 0.000000\n0.000000 0.656099 18.416378\nFe H C N Cl O\n4 48 24 4 8 16\ndirect\n0.749898 0.579395 0.914633 Fe\n0.249898 0.420605 0.585367 Fe\n0.250102 0.420605 0.085367 Fe\n0.750102 0.579395 0.414633 Fe\n0.861977 0.066065 0.061863 H\n0.361977 0.933935 0.438137 H\n0.138023 0.933935 0.938137 H\n0.638023 0.066065 0.561863 H\n0.665337 0.104827 0.044625 H\n0.165337 0.895173 0.455375 H\n0.334663 0.895173 0.955375 H\n0.834663 0.104827 0.544625 H\n0.738905 0.905655 0.039032 H\n0.238905 0.094345 0.460968 H\n0.261095 0.094345 0.960968 H\n0.761095 0.905655 0.539032 H\n0.553190 0.807487 0.124706 H\n0.053190 0.192513 0.375294 H\n0.446810 0.192513 0.875294 H\n0.946810 0.807487 0.624706 H\n0.476287 0.004826 0.130366 H\n0.976287 0.995174 0.369634 H\n0.523713 0.995174 0.869634 H\n0.023713 0.004826 0.630366 H\n0.535864 0.894630 0.211334 H\n0.035864 0.105370 0.288666 H\n0.464136 0.105370 0.788666 H\n0.964136 0.894630 0.711334 H\n0.835811 0.189509 0.179514 H\n0.335811 0.810491 0.320486 H\n0.164189 0.810491 0.820486 H\n0.664189 0.189509 0.679514 H\n0.695768 0.115587 0.242679 H\n0.195768 0.884413 0.257321 H\n0.304232 0.884413 0.757321 H\n0.804232 0.115587 0.742679 H\n0.638773 0.224228 0.161603 H\n0.138773 0.775772 0.338397 H\n0.361227 0.775772 0.838397 H\n0.861227 0.224228 0.661603 H\n0.938282 0.921416 0.170865 H\n0.438282 0.078584 0.329135 H\n0.061718 0.078584 0.829135 H\n0.561718 0.921416 0.670865 H\n0.817202 0.759851 0.148263 H\n0.317202 0.240149 0.351737 H\n0.182798 0.240149 0.851737 H\n0.682798 0.759851 0.648263 H\n0.797977 0.847877 0.235172 H\n0.297977 0.152123 0.264828 H\n0.202023 0.152123 0.764828 H\n0.702023 0.847877 0.735172 H\n0.747219 0.018458 0.066765 C\n0.247219 0.981542 0.433235 C\n0.252781 0.981542 0.933235 C\n0.752781 0.018458 0.566765 C\n0.557720 0.919003 0.153554 C\n0.057720 0.080997 0.346446 C\n0.442280 0.080997 0.846446 C\n0.942280 0.919003 0.653554 C\n0.721618 0.140791 0.185309 C\n0.221618 0.859209 0.314691 C\n0.278382 0.859209 0.814691 C\n0.778382 0.140791 0.685309 C\n0.825212 0.870403 0.177715 C\n0.325212 0.129597 0.322285 C\n0.174788 0.129597 0.822285 C\n0.674788 0.870403 0.677715 C\n0.527225 0.413205 0.003798 C\n0.027225 0.586795 0.496202 C\n0.472775 0.586795 0.996202 C\n0.972775 0.413205 0.503798 C\n0.968861 0.546171 0.032081 C\n0.468861 0.453829 0.467919 C\n0.031139 0.453829 0.967919 C\n0.531139 0.546171 0.532081 C\n0.713291 0.987598 0.145853 N\n0.213291 0.012402 0.354147 N\n0.286709 0.012402 0.854147 N\n0.786709 0.987598 0.645853 N\n0.655902 0.502284 0.807071 Cl\n0.155902 0.497716 0.692929 Cl\n0.344098 0.497716 0.192929 Cl\n0.844098 0.502284 0.307071 Cl\n0.840143 0.829415 0.876135 Cl\n0.340143 0.170585 0.623865 Cl\n0.159857 0.170585 0.123865 Cl\n0.659857 0.829415 0.376135 Cl\n0.842963 0.614733 0.022713 O\n0.342963 0.385267 0.477287 O\n0.157037 0.385267 0.977287 O\n0.657037 0.614733 0.522713 O\n0.646684 0.377929 0.970480 O\n0.146684 0.622071 0.529520 O\n0.353316 0.622071 0.029520 O\n0.853316 0.377929 0.470480 O\n0.950737 0.454029 0.910718 O\n0.450737 0.545971 0.589282 O\n0.049263 0.545971 0.089282 O\n0.549263 0.454029 0.410718 O\n0.552710 0.681640 0.956867 O\n0.052710 0.318360 0.543133 O\n0.447290 0.318360 0.043133 O\n0.947290 0.681640 0.456867 O\n",
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"formula_full": "Fe4 H48 C24 N4 Cl8 O16",
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},
{
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"structure_string": "Cu4 H28 C12 S4 N12 O16\n1.0\n14.110093 0.000000 0.000000\n0.000000 6.985308 0.000000\n0.000000 1.343602 9.704413\nCu H C S N O\n4 28 12 4 12 16\ndirect\n0.741468 0.241495 0.193785 Cu\n0.241468 0.758505 0.306215 Cu\n0.258532 0.758505 0.806215 Cu\n0.758532 0.241495 0.693785 Cu\n0.663083 0.554067 0.854648 H\n0.163083 0.445933 0.645352 H\n0.336917 0.445933 0.145352 H\n0.836917 0.554067 0.354648 H\n0.925122 0.263088 0.006258 H\n0.425122 0.736912 0.493742 H\n0.074878 0.736912 0.993742 H\n0.574878 0.263088 0.506258 H\n0.863122 0.883960 0.826685 H\n0.363122 0.116040 0.673315 H\n0.136878 0.116040 0.173315 H\n0.636878 0.883960 0.326685 H\n0.957225 0.889977 0.941856 H\n0.457225 0.110023 0.558144 H\n0.042775 0.110023 0.058144 H\n0.542775 0.889977 0.441856 H\n0.541476 0.313164 0.451551 H\n0.041476 0.686836 0.048449 H\n0.458524 0.686836 0.548449 H\n0.958524 0.313164 0.951551 H\n0.952501 0.425732 0.125525 H\n0.452501 0.574268 0.374475 H\n0.047499 0.574268 0.874475 H\n0.547499 0.425732 0.625525 H\n0.012275 0.496166 0.241354 H\n0.512275 0.503834 0.258646 H\n0.987725 0.503834 0.758646 H\n0.487725 0.496166 0.741354 H\n0.825704 0.961428 0.011658 C\n0.325704 0.038572 0.488342 C\n0.174296 0.038572 0.988342 C\n0.674296 0.961428 0.511658 C\n0.674392 0.483371 0.959676 C\n0.174392 0.516629 0.540324 C\n0.325608 0.516629 0.040324 C\n0.825608 0.483371 0.459676 C\n0.638956 0.564667 0.081163 C\n0.138956 0.435333 0.418837 C\n0.361044 0.435333 0.918837 C\n0.861044 0.564667 0.581163 C\n0.848543 0.994111 0.175001 S\n0.348543 0.005889 0.324999 S\n0.151457 0.005889 0.824999 S\n0.651457 0.994111 0.675001 S\n0.707664 0.306896 0.987388 N\n0.207664 0.693104 0.512612 N\n0.292336 0.693104 0.012612 N\n0.792336 0.306896 0.487388 N\n0.739954 0.205749 0.896209 N\n0.239954 0.794251 0.603791 N\n0.260046 0.794251 0.103791 N\n0.760046 0.205749 0.396209 N\n0.886804 0.908349 0.921190 N\n0.386804 0.091651 0.578810 N\n0.113196 0.091651 0.078810 N\n0.613196 0.908349 0.421190 N\n0.661717 0.467821 0.202445 O\n0.161717 0.532179 0.297555 O\n0.338283 0.532179 0.797555 O\n0.838283 0.467821 0.702445 O\n0.586437 0.708019 0.070326 O\n0.086437 0.291981 0.429674 O\n0.413563 0.291981 0.929674 O\n0.913563 0.708019 0.570326 O\n0.263785 0.000409 0.038604 O\n0.763785 0.999591 0.461396 O\n0.736215 0.999591 0.961396 O\n0.236215 0.000409 0.538604 O\n0.954524 0.525010 0.186260 O\n0.454524 0.474990 0.313740 O\n0.045476 0.474990 0.813740 O\n0.545476 0.525010 0.686260 O\n",
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],
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"volume_molar": 7.579176438246491,
"formula_full": "Cu4 H28 C12 S4 N12 O16",
"formula_reduced": "CuH7C3SN3O4",
"formula_anonymous": "ABC3D3E4F7",
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"updated_at": "2021-11-28T01:36:20.677000Z",
"spacegroup": 14
},
{
"id": "mp-1223691",
"created_at": "2022-09-04T14:44:02.474856Z",
"structure_string": "La3 Zn1 Cu1 Rh2 Pb1 O12\n1.0\n5.592856 0.000000 0.000000\n-0.063883 5.743900 0.000000\n-0.036983 -0.072996 7.939814\nLa Zn Cu Rh Pb O\n3 1 1 2 1 12\ndirect\n0.513145 0.051977 0.249206 La\n0.013660 0.445686 0.749854 La\n0.489832 0.944128 0.750915 La\n0.002955 0.997611 0.499024 Zn\n0.498363 0.504416 0.002846 Cu\n0.498547 0.501304 0.498937 Rh\n0.002024 0.003937 0.001327 Rh\n0.991030 0.554088 0.253165 Pb\n0.085108 0.954001 0.243970 O\n0.394538 0.470488 0.256158 O\n0.908094 0.033017 0.751350 O\n0.595527 0.523450 0.747113 O\n0.809574 0.296799 0.055760 O\n0.687737 0.797226 0.454365 O\n0.204740 0.693194 0.547338 O\n0.301926 0.201687 0.953928 O\n0.194528 0.714429 0.947436 O\n0.308883 0.200575 0.546810 O\n0.796532 0.310170 0.446129 O\n0.703259 0.801815 0.044368 O\n",
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],
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"formula_full": "La3 Zn1 Cu1 Rh2 Pb1 O12",
"formula_reduced": "La3ZnCuRh2PbO12",
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},
{
"id": "mp-1192032",
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"structure_string": "Na1 Sr3 Be3 B3 O9 F4\n1.0\n4.177471 -5.316810 0.000000\n4.177471 5.316810 0.000000\n-2.589415 0.000000 6.246172\nNa Sr Be B O F\n1 3 3 3 9 4\ndirect\n0.283044 0.283044 0.283044 Na\n0.482526 0.876260 0.482526 Sr\n0.482526 0.482526 0.876260 Sr\n0.876260 0.482526 0.482526 Sr\n0.069418 0.794344 0.069418 Be\n0.069418 0.069418 0.794344 Be\n0.794344 0.069418 0.069418 Be\n0.934033 0.397278 0.934033 B\n0.934033 0.934033 0.397278 B\n0.397278 0.934033 0.934033 B\n0.310567 0.836641 0.065129 O\n0.065129 0.310567 0.836641 O\n0.836641 0.065129 0.310567 O\n0.065129 0.836641 0.310567 O\n0.310567 0.065129 0.836641 O\n0.836641 0.310567 0.065129 O\n0.897906 0.582559 0.897906 O\n0.897906 0.897906 0.582559 O\n0.582559 0.897906 0.897906 O\n0.545741 0.263229 0.545741 F\n0.545741 0.545741 0.263229 F\n0.263229 0.545741 0.545741 F\n0.998636 0.998636 0.998636 F\n",
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"formula_full": "Na1 Sr3 Be3 B3 O9 F4",
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]
}