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{
"id": "oqmd-645762",
"created_at": "2022-09-04T15:33:33.596463Z",
"updated_at": "2022-09-04T15:33:33.596480Z",
"structure_string": "K4 Na2 Zn4 H10 C8 O28\n1.0\n10.481456 0.000000 -0.015892\n0.000000 10.768871 0.000000\n-0.269413 0.000000 5.131806\nC H K Na O Zn\n8 10 4 2 28 4\ndirect\n0.431424 0.130499 0.008694 C\n0.319600 0.423888 0.033553 C\n0.180401 0.923888 0.466445 C\n0.068576 0.630500 0.491305 C\n0.931424 0.369501 0.508695 C\n0.819600 0.076112 0.533554 C\n0.680401 0.576111 0.966446 C\n0.568576 0.869501 0.991305 C\n0.500000 0.500000 0.000000 H\n0.180317 0.693076 0.127937 H\n0.770369 0.340634 0.150768 H\n0.729631 0.840633 0.349231 H\n0.319683 0.193077 0.372064 H\n0.000000 0.000000 0.499999 H\n0.680317 0.806923 0.627937 H\n0.270369 0.159367 0.650768 H\n0.229631 0.659367 0.849231 H\n0.819682 0.306924 0.872065 H\n0.075136 0.163307 0.038966 K\n0.424865 0.663307 0.461035 K\n0.575136 0.336693 0.538966 K\n0.924864 0.836693 0.961034 K\n0.000000 0.500000 0.000000 Na\n0.500000 0.000000 0.500001 Na\n0.257456 0.703978 0.015554 O\n0.787970 0.614803 0.070025 O\n0.680363 0.906357 0.083959 O\n0.589071 0.548215 0.120967 O\n0.471528 0.878462 0.138886 O\n0.160319 0.935945 0.218603 O\n0.446808 0.172905 0.241081 O\n0.053192 0.672905 0.258920 O\n0.339681 0.435945 0.281398 O\n0.028472 0.378461 0.361115 O\n0.910929 0.048215 0.379032 O\n0.819638 0.406356 0.416040 O\n0.712030 0.114803 0.429976 O\n0.242544 0.203979 0.484444 O\n0.757456 0.796021 0.515555 O\n0.287970 0.885198 0.570025 O\n0.180362 0.593643 0.583959 O\n0.089070 0.951785 0.620968 O\n0.971528 0.621539 0.638886 O\n0.660320 0.564054 0.718602 O\n0.946808 0.327095 0.741082 O\n0.553192 0.827095 0.758918 O\n0.839681 0.064055 0.781398 O\n0.528472 0.121538 0.861116 O\n0.410930 0.451785 0.879032 O\n0.319638 0.093644 0.916040 O\n0.212029 0.385197 0.929977 O\n0.742545 0.296022 0.984445 O\n0.705517 0.109074 0.033790 Zn\n0.794483 0.609073 0.466211 Zn\n0.205516 0.390927 0.533790 Zn\n0.294483 0.890926 0.966211 Zn\n",
"nsites": 56,
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"elements": [
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"density_atomic": 0.09668532853152494,
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"volume_molar": 6.228598331789748,
"formula_full": "K4 Na2 Zn4 H10 C8 O28",
"formula_reduced": "K2NaZn2H5(C2O7)2",
"formula_anonymous": "AB2C2D4E5F14",
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"spacegroup": 14
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{
"id": "oqmd-1557397",
"created_at": "2022-09-04T15:55:48.531567Z",
"updated_at": "2022-09-04T15:55:48.531590Z",
"structure_string": "Y2 Er2 Tm2 S4 N2 O2\n1.0\n7.516685 -1.890566 0.000000\n7.516685 1.890566 0.000000\n-1.602741 0.000000 9.292162\nEr N O S Tm Y\n2 2 2 4 2 2\ndirect\n0.052797 0.052797 0.265116 Er\n0.947203 0.947203 0.734884 Er\n0.904980 0.904980 0.199012 N\n0.095020 0.095020 0.800988 N\n0.541102 0.541102 0.141098 O\n0.458898 0.458898 0.858902 O\n0.215616 0.215616 0.154490 S\n0.636192 0.636192 0.471294 S\n0.363808 0.363808 0.528706 S\n0.784384 0.784384 0.845510 S\n0.803040 0.803040 0.329803 Tm\n0.196960 0.196960 0.670197 Tm\n0.388125 0.388125 0.056487 Y\n0.611875 0.611875 0.943513 Y\n",
"nsites": 14,
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"O",
"S",
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"Y"
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"density": 6.529474404450832,
"density_atomic": 0.05301064314713609,
"volume": 264.097908813173,
"volume_molar": 11.360248437818372,
"formula_full": "Y2 Er2 Tm2 S4 N2 O2",
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{
"id": "oqmd-124149",
"created_at": "2022-09-04T15:33:18.509959Z",
"updated_at": "2022-09-04T15:33:18.509993Z",
"structure_string": "Mn1 Sn4 H24 C8 Se10 N2\n1.0\n-4.986992 -4.986992 7.776957\n9.973985 0.000000 0.000000\n0.000000 9.973985 0.000000\nC H Mn N Se Sn\n8 24 1 2 10 4\ndirect\n0.888198 0.009189 0.048265 C\n0.111801 0.951734 0.120989 C\n0.388000 0.577334 0.157725 C\n0.611999 0.842276 0.189333 C\n0.388000 0.810666 0.230275 C\n0.611999 0.769725 0.422666 C\n0.888198 0.879010 0.839933 C\n0.111801 0.160066 0.990812 C\n0.310813 0.566632 0.031287 H\n0.528967 0.823963 0.061986 H\n0.815399 0.893386 0.062432 H\n0.184600 0.937568 0.077987 H\n0.305025 0.790544 0.102264 H\n0.184600 0.247033 0.106613 H\n0.030401 0.839368 0.134634 H\n0.969599 0.104232 0.160632 H\n0.471033 0.533020 0.176036 H\n0.305025 0.514481 0.202761 H\n0.694974 0.797238 0.209455 H\n0.200635 0.045970 0.234972 H\n0.689189 0.968714 0.255820 H\n0.310813 0.744180 0.279526 H\n0.471033 0.938013 0.294997 H\n0.689189 0.720474 0.433368 H\n0.528967 0.705003 0.466980 H\n0.694974 0.897735 0.485519 H\n0.815399 0.922012 0.752967 H\n0.969599 0.865367 0.808967 H\n0.799364 0.765027 0.845333 H\n0.030401 0.191033 0.895767 H\n0.799364 0.034338 0.954030 H\n0.200635 0.154665 0.965663 H\n0.000000 0.500001 0.500001 Mn\n0.000000 0.000000 0.000000 N\n0.500000 0.750001 0.250000 N\n0.499676 0.139829 0.031418 Se\n0.858036 0.617404 0.301417 Se\n0.141963 0.443379 0.382594 Se\n0.499676 0.359847 0.468258 Se\n0.110471 0.055236 0.555236 Se\n0.858036 0.240632 0.556619 Se\n0.500323 0.968581 0.640152 Se\n0.141963 0.698583 0.759368 Se\n0.500323 0.531741 0.860170 Se\n0.889528 0.444764 0.944765 Se\n0.686505 0.424079 0.031676 Sn\n0.313494 0.345171 0.575922 Sn\n0.686505 0.262426 0.654829 Sn\n0.313494 0.968322 0.737573 Sn\n",
"nsites": 49,
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"elements": [
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"Mn",
"N",
"Se",
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],
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"density_atomic": 0.06333575629780314,
"volume": 773.6546125636083,
"volume_molar": 9.508279543839416,
"formula_full": "Mn1 Sn4 H24 C8 Se10 N2",
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{
"id": "oqmd-1557212",
"created_at": "2022-09-04T15:55:48.411653Z",
"updated_at": "2022-09-04T15:55:48.411680Z",
"structure_string": "Tb2 Dy2 Y2 S4 N2 O2\n1.0\n7.566511 -1.914016 0.000000\n7.566511 1.914016 0.000000\n-1.583273 0.000000 9.398338\nDy N O S Tb Y\n2 2 2 4 2 2\ndirect\n0.610799 0.610799 0.444749 Dy\n0.389201 0.389201 0.555251 Dy\n0.095720 0.095720 0.306212 N\n0.904280 0.904280 0.693788 N\n0.460380 0.460380 0.361144 O\n0.539620 0.539620 0.638856 O\n0.366189 0.366189 0.029886 S\n0.785483 0.785483 0.349080 S\n0.214517 0.214517 0.650920 S\n0.633811 0.633811 0.970114 S\n0.197892 0.197892 0.171548 Tb\n0.802108 0.802108 0.828452 Tb\n0.947774 0.947774 0.236164 Y\n0.052226 0.052226 0.763836 Y\n",
"nsites": 14,
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"volume": 272.221415047264,
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{
"id": "oqmd-124146",
"created_at": "2022-09-04T15:30:54.161266Z",
"updated_at": "2022-09-04T15:30:54.161289Z",
"structure_string": "Tb2 Fe2 H16 C12 N12 O8\n1.0\n3.652088 -6.248232 0.000000\n-7.304177 0.000000 0.000000\n0.000000 0.000000 -13.483645\nC Fe H N O Tb\n12 2 16 12 8 2\ndirect\n0.723715 0.861858 0.057858 C\n0.081874 0.228605 0.090101 C\n0.081874 0.853270 0.090101 C\n0.081874 0.228605 0.409899 C\n0.081874 0.853270 0.409899 C\n0.723715 0.861858 0.442142 C\n0.276285 0.138142 0.557857 C\n0.918125 0.146730 0.590101 C\n0.918125 0.771395 0.590101 C\n0.918125 0.146730 0.909899 C\n0.918125 0.771395 0.909899 C\n0.276285 0.138142 0.942142 C\n0.000000 0.000000 0.000000 Fe\n0.000000 0.000000 0.500000 Fe\n0.600523 0.300262 0.035534 H\n0.822674 0.411337 0.091496 H\n0.602012 0.135870 0.190435 H\n0.602012 0.466142 0.190435 H\n0.602012 0.135870 0.309565 H\n0.602012 0.466142 0.309565 H\n0.822674 0.411337 0.408505 H\n0.600523 0.300262 0.464466 H\n0.399476 0.699738 0.535535 H\n0.177327 0.588664 0.591496 H\n0.397988 0.533858 0.690435 H\n0.397988 0.864130 0.690435 H\n0.397988 0.533858 0.809565 H\n0.397988 0.864130 0.809565 H\n0.177327 0.588664 0.908504 H\n0.399476 0.699738 0.964465 H\n0.550745 0.775373 0.091716 N\n0.139252 0.374109 0.143096 N\n0.139252 0.765143 0.143096 N\n0.139252 0.374109 0.356904 N\n0.139252 0.765143 0.356904 N\n0.550745 0.775373 0.408285 N\n0.449255 0.224628 0.591715 N\n0.860747 0.234857 0.643096 N\n0.860747 0.625891 0.643096 N\n0.860747 0.234857 0.856904 N\n0.860747 0.625891 0.856904 N\n0.449255 0.224628 0.908285 N\n0.667912 0.333956 0.101795 O\n0.571416 0.044754 0.250000 O\n0.571416 0.526662 0.250000 O\n0.667912 0.333956 0.398205 O\n0.332088 0.666044 0.601795 O\n0.428584 0.473338 0.750000 O\n0.428584 0.955246 0.750000 O\n0.332088 0.666044 0.898205 O\n0.351778 0.675889 0.250000 Tb\n0.648223 0.324112 0.750000 Tb\n",
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"formula_full": "Tb2 Fe2 H16 C12 N12 O8",
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{
"id": "oqmd-62464",
"created_at": "2022-09-04T15:33:18.510397Z",
"updated_at": "2022-09-04T15:33:18.510413Z",
"structure_string": "Na4 H16 C4 S8 N12 O8\n1.0\n5.740820 0.000000 -0.011316\n0.000000 18.264927 0.000000\n-2.823531 0.000000 6.040508\nC H N Na O S\n4 16 12 4 8 8\ndirect\n0.776861 0.659095 0.002508 C\n0.723138 0.159096 0.497492 C\n0.276862 0.840905 0.502508 C\n0.223139 0.340904 0.997493 C\n0.640005 0.871144 0.092216 H\n0.012115 0.128651 0.097577 H\n0.678549 0.427816 0.238498 H\n0.564140 0.578028 0.246871 H\n0.935861 0.078028 0.253129 H\n0.821450 0.927816 0.261500 H\n0.487886 0.628651 0.402423 H\n0.859996 0.371145 0.407784 H\n0.140004 0.628855 0.592216 H\n0.512114 0.371349 0.597576 H\n0.178549 0.072184 0.738499 H\n0.064139 0.921972 0.746870 H\n0.435860 0.421972 0.753129 H\n0.321451 0.572183 0.761502 H\n0.987885 0.871349 0.902423 H\n0.359995 0.128856 0.907784 H\n0.721199 0.778226 0.030832 N\n0.093222 0.217095 0.031341 N\n0.644287 0.711320 0.053396 N\n0.855712 0.211320 0.446604 N\n0.406779 0.717095 0.468660 N\n0.778802 0.278226 0.469168 N\n0.221198 0.721774 0.530832 N\n0.593221 0.282905 0.531340 N\n0.144288 0.788680 0.553396 N\n0.355713 0.288680 0.946603 N\n0.906779 0.782905 0.968660 N\n0.278801 0.221774 0.969168 N\n0.320255 0.997644 0.146223 Na\n0.179745 0.497644 0.353777 Na\n0.820256 0.502356 0.646224 Na\n0.679745 0.002355 0.853776 Na\n0.990013 0.076619 0.130147 O\n0.648640 0.923520 0.135850 O\n0.851359 0.423520 0.364151 O\n0.509986 0.576619 0.369852 O\n0.490014 0.423381 0.630148 O\n0.148639 0.576480 0.635849 O\n0.351360 0.076480 0.864150 O\n0.009985 0.923381 0.869851 O\n0.728232 0.567351 0.006149 S\n0.999841 0.300457 0.071363 S\n0.500161 0.800457 0.428638 S\n0.771767 0.067351 0.493851 S\n0.228233 0.932649 0.506148 S\n0.499840 0.199543 0.571364 S\n0.000160 0.699543 0.928637 S\n0.271766 0.432649 0.993851 S\n",
"nsites": 52,
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"density_atomic": 0.08217474083229126,
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"volume_molar": 7.32845725950078,
"formula_full": "Na4 H16 C4 S8 N12 O8",
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},
{
"id": "oqmd-84328",
"created_at": "2022-09-04T15:33:33.651927Z",
"updated_at": "2022-09-04T15:33:33.651958Z",
"structure_string": "K2 Cd2 Cu14 Se4 Cl18 O16\n1.0\n8.792413 0.000000 0.000000\n-4.396207 7.611114 0.000000\n0.000000 0.000000 15.541770\nCd Cl Cu K O Se\n2 18 14 2 16 4\ndirect\n0.000000 0.000000 0.000000 Cd\n0.000000 0.000000 0.500000 Cd\n0.277275 0.138646 0.101593 Cl\n0.861371 0.138646 0.101593 Cl\n0.861367 0.722733 0.101595 Cl\n0.508374 0.016748 0.250000 Cl\n0.508363 0.491643 0.250000 Cl\n0.983280 0.491643 0.250000 Cl\n0.861367 0.722733 0.398406 Cl\n0.277275 0.138646 0.398407 Cl\n0.861371 0.138646 0.398407 Cl\n0.138629 0.861355 0.601593 Cl\n0.722726 0.861355 0.601593 Cl\n0.138634 0.277268 0.601594 Cl\n0.016721 0.508358 0.750000 Cl\n0.491637 0.508358 0.750000 Cl\n0.491626 0.983253 0.750000 Cl\n0.138634 0.277268 0.898405 Cl\n0.138629 0.861355 0.898407 Cl\n0.722726 0.861355 0.898407 Cl\n0.547375 0.452622 0.092419 Cu\n0.905246 0.452622 0.092419 Cu\n0.547398 0.094794 0.092437 Cu\n0.666668 0.333336 0.250000 Cu\n0.547398 0.094794 0.407563 Cu\n0.547375 0.452622 0.407581 Cu\n0.905246 0.452622 0.407581 Cu\n0.094754 0.547377 0.592419 Cu\n0.452624 0.547377 0.592419 Cu\n0.452603 0.905207 0.592437 Cu\n0.333332 0.666663 0.750000 Cu\n0.452603 0.905207 0.907563 Cu\n0.094754 0.547377 0.907581 Cu\n0.452624 0.547377 0.907581 Cu\n0.000000 0.000000 0.250000 K\n0.000000 0.000000 0.750000 K\n0.432511 0.865022 0.045707 O\n0.135002 0.567504 0.045726 O\n0.432502 0.567504 0.045726 O\n0.666668 0.333335 0.127843 O\n0.666668 0.333335 0.372158 O\n0.135002 0.567504 0.454274 O\n0.432502 0.567504 0.454274 O\n0.432511 0.865022 0.454294 O\n0.567489 0.134978 0.545706 O\n0.567498 0.432495 0.545726 O\n0.864998 0.432495 0.545726 O\n0.333333 0.666666 0.627842 O\n0.333333 0.666666 0.872157 O\n0.567498 0.432495 0.954274 O\n0.864998 0.432495 0.954274 O\n0.567489 0.134978 0.954293 O\n0.333293 0.666586 0.100560 Se\n0.333293 0.666586 0.399440 Se\n0.666707 0.333414 0.600560 Se\n0.666707 0.333414 0.899440 Se\n",
"nsites": 56,
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"elements": [
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"volume": 1040.0561448194844,
"volume_molar": 11.184579468581928,
"formula_full": "K2 Cd2 Cu14 Se4 Cl18 O16",
"formula_reduced": "KCdCu7Se2Cl9O8",
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},
{
"id": "oqmd-93695",
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