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{
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"structure_string": "Na4 Al11 Si13 Ag7 O48\n1.0\n12.086726 0.000000 0.000000\n-0.009096 12.455226 0.000000\n-0.280550 -0.038479 12.789658\nNa Al Si Ag O\n4 11 13 7 48\ndirect\n0.444467 0.002552 0.605243 Na\n0.004051 0.394596 0.570849 Na\n0.979376 0.604311 0.574273 Na\n0.188912 0.801209 0.785192 Na\n0.998459 0.188857 0.366805 Al\n0.203641 0.001408 0.377290 Al\n0.003609 0.811298 0.370455 Al\n0.788830 0.997115 0.611279 Al\n0.994437 0.184224 0.614621 Al\n0.197677 0.000972 0.619735 Al\n0.994614 0.816074 0.617727 Al\n0.634816 0.002045 0.825961 Al\n0.995853 0.370533 0.818447 Al\n0.000396 0.628082 0.818456 Al\n0.357681 0.997611 0.839914 Al\n0.635306 0.184174 0.001004 Si\n0.812733 0.371653 0.999113 Si\n0.186599 0.371490 0.006883 Si\n0.634402 0.816129 0.999437 Si\n0.187927 0.627121 0.006302 Si\n0.368685 0.814025 0.005220 Si\n0.637361 0.001345 0.172135 Si\n0.001471 0.372411 0.178500 Si\n0.002329 0.626100 0.178055 Si\n0.377218 0.001249 0.178673 Si\n0.813237 0.001770 0.363872 Si\n0.368743 0.185433 0.004877 Si\n0.813125 0.626031 0.996801 Si\n0.192469 0.815444 0.204176 Ag\n0.190995 0.188944 0.208150 Ag\n0.812478 0.802091 0.200058 Ag\n0.167723 0.175533 0.802164 Ag\n0.826921 0.172389 0.799757 Ag\n0.825055 0.827648 0.799422 Ag\n0.993236 0.003872 0.768036 Ag\n0.501152 0.210765 0.995288 O\n0.300954 0.299461 0.016422 O\n0.219274 0.499346 0.013714 O\n0.301519 0.699811 0.020475 O\n0.347871 0.113406 0.112505 O\n0.889732 0.648624 0.104384 O\n0.113188 0.658578 0.110088 O\n0.345186 0.890688 0.109528 O\n0.660544 0.108661 0.104002 O\n0.894055 0.355281 0.101447 O\n0.115788 0.341412 0.112777 O\n0.665212 0.888925 0.105772 O\n0.508289 0.997323 0.201778 O\n0.009621 0.500132 0.210008 O\n0.310563 0.000748 0.283730 O\n0.995693 0.702660 0.278077 O\n0.708338 0.996123 0.277947 O\n0.998948 0.300378 0.280637 O\n0.885397 0.106243 0.338304 O\n0.123437 0.117348 0.349868 O\n0.883025 0.889309 0.341173 O\n0.124534 0.883922 0.347763 O\n0.758074 0.000032 0.477859 O\n0.990119 0.244255 0.492223 O\n0.996589 0.754894 0.494615 O\n0.265845 0.998345 0.501831 O\n0.878000 0.106425 0.644861 O\n0.118617 0.117306 0.642794 O\n0.868665 0.880913 0.641718 O\n0.105484 0.897712 0.653072 O\n0.299236 0.991130 0.717314 O\n0.007987 0.711867 0.710938 O\n0.680512 0.000342 0.698757 O\n0.996590 0.287928 0.709261 O\n0.994662 0.499458 0.764552 O\n0.495776 0.003856 0.830106 O\n0.313099 0.116628 0.909117 O\n0.881814 0.661820 0.895008 O\n0.121065 0.656529 0.899185 O\n0.317374 0.875728 0.904626 O\n0.681062 0.119567 0.899695 O\n0.876987 0.337381 0.893770 O\n0.115474 0.343226 0.901597 O\n0.677695 0.881780 0.898847 O\n0.701056 0.298705 0.013466 O\n0.777253 0.499688 0.993918 O\n0.703036 0.702264 0.010724 O\n0.501778 0.787744 0.000280 O\n",
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{
"id": "mp-1211589",
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"structure_string": "K1 Ca1 Cl3\n1.0\n5.393523 0.000000 0.000000\n0.000000 5.393523 0.000000\n0.000000 0.000000 5.393523\nK Ca Cl\n1 1 3\ndirect\n0.000000 0.000000 0.000000 K\n0.500000 0.500000 0.500000 Ca\n0.000000 0.500000 0.500000 Cl\n0.500000 0.000000 0.500000 Cl\n0.500000 0.500000 0.000000 Cl\n",
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{
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"structure_string": "Ba4 B8 H40 O36\n1.0\n8.795673 0.000000 0.000000\n0.000000 6.736171 0.000000\n0.000000 1.446079 17.871767\nBa B H O\n4 8 40 36\ndirect\n0.507074 0.116710 0.794447 Ba\n0.007074 0.883290 0.705553 Ba\n0.492926 0.883290 0.205553 Ba\n0.992926 0.116710 0.294447 Ba\n0.293780 0.829074 0.026709 B\n0.793780 0.170926 0.473291 B\n0.706220 0.170926 0.973291 B\n0.206220 0.829074 0.526709 B\n0.353093 0.342876 0.280615 B\n0.853093 0.657124 0.219385 B\n0.646907 0.657124 0.719385 B\n0.146907 0.342876 0.780615 B\n0.762002 0.239194 0.608200 H\n0.262002 0.760806 0.891800 H\n0.237998 0.760806 0.391800 H\n0.737998 0.239194 0.108200 H\n0.767795 0.503456 0.381808 H\n0.267795 0.496544 0.118192 H\n0.232205 0.496544 0.618192 H\n0.732205 0.503456 0.881808 H\n0.388280 0.719386 0.481678 H\n0.888280 0.280614 0.018322 H\n0.611720 0.280614 0.518322 H\n0.111720 0.719386 0.981678 H\n0.683216 0.496124 0.377811 H\n0.183216 0.503876 0.122189 H\n0.316784 0.503876 0.622189 H\n0.816784 0.496124 0.877811 H\n0.212018 0.688746 0.314083 H\n0.712018 0.311254 0.185917 H\n0.787982 0.311254 0.685917 H\n0.287982 0.688746 0.814083 H\n0.574364 0.367169 0.289525 H\n0.074364 0.632831 0.210475 H\n0.425636 0.632831 0.710475 H\n0.925636 0.367169 0.789525 H\n0.245311 0.406365 0.370351 H\n0.745311 0.593635 0.129649 H\n0.754689 0.593635 0.629649 H\n0.254689 0.406365 0.870351 H\n0.661081 0.907603 0.550578 H\n0.161081 0.092397 0.949422 H\n0.338919 0.092397 0.449422 H\n0.838919 0.907603 0.050578 H\n0.320922 0.002757 0.633769 H\n0.820922 0.997243 0.866231 H\n0.679078 0.997243 0.366231 H\n0.179078 0.002757 0.133769 H\n0.369252 0.009157 0.372474 H\n0.869252 0.990843 0.127526 H\n0.630748 0.990843 0.627526 H\n0.130748 0.009157 0.872474 H\n0.671734 0.043633 0.311841 O\n0.171734 0.956367 0.188159 O\n0.328266 0.956367 0.688159 O\n0.828266 0.043633 0.811841 O\n0.349516 0.207584 0.230180 O\n0.849516 0.792416 0.269820 O\n0.650484 0.792416 0.769820 O\n0.150484 0.207584 0.730180 O\n0.395148 0.120624 0.401892 O\n0.895148 0.879376 0.098108 O\n0.604852 0.879376 0.598108 O\n0.104852 0.120624 0.901892 O\n0.485155 0.452537 0.293277 O\n0.985155 0.547463 0.206723 O\n0.514845 0.547463 0.706723 O\n0.014845 0.452537 0.793277 O\n0.272082 0.813260 0.838217 O\n0.772082 0.186740 0.661783 O\n0.727918 0.186740 0.161783 O\n0.227918 0.813260 0.338217 O\n0.265885 0.011129 0.536489 O\n0.765885 0.988871 0.963511 O\n0.734115 0.988871 0.463511 O\n0.234115 0.011129 0.036489 O\n0.221279 0.691555 0.981918 O\n0.721279 0.308445 0.518082 O\n0.778721 0.308445 0.018082 O\n0.278721 0.691555 0.481918 O\n0.220113 0.407822 0.317172 O\n0.720113 0.592178 0.182828 O\n0.779887 0.592178 0.682828 O\n0.279887 0.407822 0.817172 O\n0.571496 0.202355 0.938676 O\n0.071496 0.797645 0.561324 O\n0.428504 0.797645 0.061324 O\n0.928504 0.202355 0.438676 O\n",
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{
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"created_at": "2022-09-04T14:48:19.898888Z",
"structure_string": "Na2 Mg12 Ti2\n1.0\n5.156804 0.000000 0.000000\n0.000000 6.398559 0.000000\n0.000000 0.000000 11.107815\nNa Mg Ti\n2 12 2\ndirect\n0.500000 0.500000 0.166252 Na\n0.500000 0.000000 0.666252 Na\n0.000000 0.750170 0.082306 Mg\n0.000000 0.249830 0.082306 Mg\n0.000000 0.000000 0.335172 Mg\n0.500000 0.260363 0.412959 Mg\n0.500000 0.739637 0.412959 Mg\n0.500000 0.000000 0.167112 Mg\n0.000000 0.250170 0.582306 Mg\n0.000000 0.749830 0.582306 Mg\n0.000000 0.500000 0.835172 Mg\n0.500000 0.760363 0.912959 Mg\n0.500000 0.239637 0.912959 Mg\n0.500000 0.500000 0.667112 Mg\n0.000000 0.500000 0.340933 Ti\n0.000000 0.000000 0.840933 Ti\n",
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{
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"structure_string": "Na8 Ca4 P16 O70\n1.0\n7.464644 0.000000 0.000000\n0.000000 7.775515 0.000000\n0.000000 0.000000 28.556133\nNa Ca P O\n8 4 16 70\ndirect\n0.104023 0.960183 0.874271 Na\n0.104023 0.039817 0.125729 Na\n0.104023 0.960183 0.625729 Na\n0.104023 0.039817 0.374271 Na\n0.593746 0.489700 0.632234 Na\n0.593746 0.510300 0.367766 Na\n0.593746 0.489700 0.867766 Na\n0.593746 0.510300 0.132234 Na\n0.055753 0.000000 0.500000 Ca\n0.055753 0.000000 0.000000 Ca\n0.616887 0.577964 0.750000 Ca\n0.616887 0.422036 0.250000 Ca\n0.337020 0.692006 0.550614 P\n0.337020 0.307994 0.449386 P\n0.337020 0.692006 0.949386 P\n0.337020 0.307994 0.050614 P\n0.318630 0.310436 0.552994 P\n0.318630 0.689564 0.447006 P\n0.318630 0.310436 0.947006 P\n0.318630 0.689564 0.052994 P\n0.926384 0.291526 0.697318 P\n0.926384 0.708474 0.302682 P\n0.926384 0.291526 0.802682 P\n0.926384 0.708474 0.197318 P\n0.189311 0.581691 0.697405 P\n0.189311 0.418309 0.302595 P\n0.189311 0.581691 0.802595 P\n0.189311 0.418309 0.197405 P\n0.488171 0.703305 0.915279 O\n0.488171 0.296695 0.084721 O\n0.488171 0.703305 0.584721 O\n0.488171 0.296695 0.415279 O\n0.187552 0.822292 0.945681 O\n0.187552 0.177708 0.054319 O\n0.187552 0.822292 0.554319 O\n0.187552 0.177708 0.445681 O\n0.239353 0.505912 0.948034 O\n0.239353 0.494088 0.051966 O\n0.239353 0.505912 0.551966 O\n0.239353 0.494088 0.448034 O\n0.420233 0.298718 0.501984 O\n0.420233 0.701282 0.498016 O\n0.420233 0.298718 0.998016 O\n0.420233 0.701282 0.001984 O\n0.457282 0.286617 0.589717 O\n0.457282 0.713383 0.410283 O\n0.457282 0.286617 0.910283 O\n0.457282 0.713383 0.089717 O\n0.154872 0.196342 0.947478 O\n0.154872 0.803658 0.052522 O\n0.154872 0.196342 0.552522 O\n0.154872 0.803658 0.447478 O\n0.778511 0.426080 0.696178 O\n0.778511 0.573920 0.303822 O\n0.778511 0.426080 0.803822 O\n0.778511 0.573920 0.196178 O\n0.920040 0.145212 0.836020 O\n0.920040 0.854788 0.163980 O\n0.920040 0.145212 0.663980 O\n0.920040 0.854788 0.336020 O\n0.099485 0.701392 0.835567 O\n0.099485 0.298608 0.164433 O\n0.099485 0.701392 0.664433 O\n0.099485 0.298608 0.335567 O\n0.391930 0.564858 0.696829 O\n0.391930 0.435142 0.303171 O\n0.391930 0.564858 0.803171 O\n0.391930 0.435142 0.196829 O\n0.120957 0.630879 0.750000 O\n0.120957 0.369121 0.250000 O\n0.936910 0.212217 0.750000 O\n0.936910 0.787783 0.250000 O\n0.119396 0.384680 0.808228 O\n0.119396 0.615320 0.191772 O\n0.119396 0.384680 0.691772 O\n0.119396 0.615320 0.308228 O\n0.809315 0.571778 0.940592 O\n0.809315 0.428222 0.059408 O\n0.809315 0.571778 0.559408 O\n0.809315 0.428222 0.440592 O\n0.656040 0.882845 0.677053 O\n0.656040 0.117155 0.322947 O\n0.656040 0.882845 0.822947 O\n0.656040 0.117155 0.177053 O\n0.816483 0.853748 0.551983 O\n0.816483 0.146252 0.448017 O\n0.816483 0.853748 0.948017 O\n0.816483 0.146252 0.051983 O\n0.825853 0.700739 0.967398 O\n0.825853 0.299261 0.032602 O\n0.825853 0.700739 0.532602 O\n0.825853 0.299261 0.467398 O\n0.545999 0.971539 0.698706 O\n0.545999 0.028461 0.301294 O\n0.545999 0.971539 0.801294 O\n0.545999 0.028461 0.198706 O\n0.489127 0.879608 0.750000 O\n0.489127 0.120392 0.250000 O\n",
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{
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0.185038 0.239993 H\n0.133915 0.940162 0.474042 H\n0.133915 0.559838 0.974042 H\n0.866085 0.059838 0.525958 H\n0.866085 0.440162 0.025958 H\n0.413052 0.789317 0.026026 H\n0.413052 0.710683 0.526026 H\n0.586948 0.210683 0.973974 H\n0.586948 0.289317 0.473974 H\n0.431246 0.714335 0.948130 H\n0.431246 0.785665 0.448130 H\n0.568754 0.285665 0.051870 H\n0.568754 0.214335 0.551870 H\n0.082209 0.660666 0.765758 H\n0.082209 0.839334 0.265758 H\n0.917791 0.339334 0.234242 H\n0.917791 0.160666 0.734242 H\n0.136553 0.773217 0.783633 H\n0.136553 0.726783 0.283633 H\n0.863447 0.226783 0.216367 H\n0.863447 0.273217 0.716367 H\n0.175777 0.707200 0.680389 H\n0.175777 0.792800 0.180389 H\n0.824223 0.292800 0.319611 H\n0.824223 0.207200 0.819611 H\n0.816413 0.694007 0.730773 H\n0.816413 0.805993 0.230773 H\n0.183587 0.305993 0.269227 H\n0.183587 0.194007 0.769227 H\n0.709829 0.773372 0.624570 H\n0.709829 0.726628 0.124570 H\n0.290171 0.226628 0.375430 H\n0.290171 0.273372 0.875430 H\n0.871239 0.807076 0.754291 H\n0.871239 0.692924 0.254291 H\n0.128761 0.192924 0.245709 H\n0.128761 0.307076 0.745709 H\n0.871262 0.612115 0.589953 H\n0.871262 0.887885 0.089953 H\n0.128738 0.387885 0.410047 H\n0.128738 0.112115 0.910047 H\n0.955374 0.662130 0.500952 H\n0.955374 0.837870 0.000952 H\n0.044626 0.337870 0.499048 H\n0.044626 0.162130 0.999048 H\n0.758466 0.689628 0.481679 H\n0.758466 0.810372 0.981679 H\n0.241534 0.310372 0.518321 H\n0.241534 0.189628 0.018321 H\n0.969392 0.878539 0.639701 H\n0.969392 0.621461 0.139701 H\n0.030608 0.121461 0.360299 H\n0.030608 0.378539 0.860299 H\n0.823634 0.839035 0.506605 H\n0.823634 0.660965 0.006605 H\n0.176366 0.160965 0.493395 H\n0.176366 0.339035 0.993395 H\n0.182475 0.831546 0.584263 H\n0.182475 0.668454 0.084263 H\n0.817525 0.168454 0.415737 H\n0.817525 0.331546 0.915737 H\n0.051372 0.772919 0.463565 H\n0.051372 0.727081 0.963565 H\n0.948628 0.227081 0.536435 H\n0.948628 0.272919 0.036435 H\n0.492252 0.550061 0.493357 C\n0.492252 0.949939 0.993357 C\n0.507748 0.449939 0.506643 C\n0.507748 0.050061 0.006643 C\n0.590917 0.494113 0.028921 C\n0.590917 0.005887 0.528921 C\n0.409083 0.505887 0.971079 C\n0.409083 0.994113 0.471079 C\n0.094869 0.719615 0.721829 C\n0.094869 0.780385 0.221829 C\n0.905131 0.280385 0.278171 C\n0.905131 0.219615 0.778171 C\n0.825038 0.755358 0.689914 C\n0.825038 0.744642 0.189914 C\n0.174962 0.244642 0.310086 C\n0.174962 0.255358 0.810086 C\n0.875773 0.671771 0.544325 C\n0.875773 0.828229 0.044325 C\n0.124227 0.328229 0.455675 C\n0.124227 0.171771 0.955675 C\n0.942713 0.828646 0.572651 C\n0.942713 0.671354 0.072651 C\n0.057287 0.171354 0.427349 C\n0.057287 0.328646 0.927349 C\n0.062251 0.830304 0.517996 C\n0.062251 0.669696 0.017996 C\n0.937749 0.169696 0.482004 C\n0.937749 0.330304 0.982004 C\n0.936350 0.743513 0.631418 N\n0.936350 0.756487 0.131418 N\n0.063650 0.256487 0.368582 N\n0.063650 0.243513 0.868582 N\n0.456491 0.318580 0.169251 Cl\n0.456491 0.181420 0.669251 Cl\n0.543509 0.681420 0.830749 Cl\n0.543509 0.818580 0.330749 Cl\n0.933255 0.066232 0.132414 Cl\n0.933255 0.433768 0.632414 Cl\n0.066745 0.933768 0.867586 Cl\n0.066745 0.566232 0.367586 Cl\n0.489932 0.581832 0.400735 O\n0.489932 0.918168 0.900735 O\n0.510068 0.418168 0.599265 O\n0.510068 0.081832 0.099265 O\n0.766890 0.480186 0.374239 O\n0.766890 0.019814 0.874239 O\n0.233110 0.519814 0.625761 O\n0.233110 0.980186 0.125761 O\n0.483590 0.592299 0.576724 O\n0.483590 0.907701 0.076724 O\n0.516410 0.407701 0.423276 O\n0.516410 0.092299 0.923276 O\n0.222330 0.486982 0.217865 O\n0.222330 0.013018 0.717865 O\n0.777670 0.513018 0.782135 O\n0.777670 0.986982 0.282135 O\n0.653681 0.488508 0.137339 O\n0.653681 0.011492 0.637339 O\n0.346319 0.511492 0.862661 O\n0.346319 0.988508 0.362661 O\n0.499026 0.638957 0.203118 O\n0.499026 0.861043 0.703118 O\n0.500974 0.361043 0.796882 O\n0.500974 0.138957 0.296882 O\n0.662393 0.490874 0.961852 O\n0.662393 0.009126 0.461852 O\n0.337607 0.509126 0.038148 O\n0.337607 0.990874 0.538148 O\n0.034876 0.906877 0.448309 O\n0.034876 0.593123 0.948309 O\n0.965124 0.093123 0.551691 O\n0.965124 0.406877 0.051691 O\n0.389698 0.727458 0.006935 O\n0.389698 0.772542 0.506935 O\n0.610302 0.272542 0.993065 O\n0.610302 0.227458 0.493065 O\n",
"nsites": 168,
"nelements": 6,
"elements": [
"Gd",
"H",
"C",
"N",
"Cl",
"O"
],
"chemical_system": "C-Cl-Gd-H-N-O",
"density": 1.9630098141953398,
"density_atomic": 0.10083203946583849,
"volume": 1666.1370819234273,
"volume_molar": 5.972447638570554,
"formula_full": "Gd4 H88 C28 N4 Cl8 O36",
"formula_reduced": "GdH22C7NCl2O9",
"formula_anonymous": "ABC2D7E9F22",
"energy": -1006.85516661,
"energy_per_atom": -5.993185515535714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -975.76716661,
"band_gap": 2.9811,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 28.2460192,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:47.578000Z",
"spacegroup": 14
}
]
}