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{
"id": "mp-693340",
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"structure_string": "Al4 Zn4 P8 H13 N3 O32\n1.0\n9.002909 0.000000 0.000000\n-1.370540 -9.392761 0.000000\n-1.242302 0.131235 -9.418411\nAl Zn P H N O\n4 4 8 13 3 32\ndirect\n0.064849 0.205720 0.950352 Al\n0.387079 0.569432 0.685672 Al\n0.611669 0.432375 0.310460 Al\n0.889236 0.690306 0.579294 Al\n0.126501 0.317052 0.445822 Zn\n0.448183 0.042577 0.795190 Zn\n0.559051 0.957015 0.207774 Zn\n0.935962 0.779350 0.027641 Zn\n0.094142 0.917514 0.789237 P\n0.036446 0.432234 0.711376 P\n0.472546 0.293114 0.562630 P\n0.584414 0.782695 0.914574 P\n0.411582 0.209436 0.084244 P\n0.547049 0.706895 0.445006 P\n0.956177 0.558043 0.295680 P\n0.918014 0.074971 0.199677 P\n0.255470 0.636447 0.983615 H\n0.175939 0.591616 0.131253 H\n0.147855 0.093432 0.320083 H\n0.270851 0.475368 0.057424 H\n0.369151 0.624951 0.135898 H\n0.623210 0.377225 0.873506 H\n0.719556 0.538016 0.937731 H\n0.778067 0.975872 0.625879 H\n0.675893 0.111361 0.591748 H\n0.813662 0.411501 0.879583 H\n0.736228 0.383353 0.028971 H\n0.769525 0.051781 0.464194 H\n0.869227 0.142075 0.605658 H\n0.268131 0.581934 0.077314 N\n0.722477 0.427072 0.929929 N\n0.773607 0.069491 0.572009 N\n0.102179 0.813270 0.913555 O\n0.016414 0.363614 0.859257 O\n0.036661 0.057316 0.835875 O\n0.006143 0.310456 0.601443 O\n0.052306 0.127688 0.332944 O\n0.089279 0.475373 0.333956 O\n0.196312 0.516581 0.713469 O\n0.244429 0.954457 0.731545 O\n0.250327 0.254825 0.038039 O\n0.322013 0.262440 0.465327 O\n0.410107 0.663265 0.528209 O\n0.461962 0.659970 0.843588 O\n0.467616 0.410728 0.676158 O\n0.485640 0.183170 0.952293 O\n0.600249 0.912867 0.817842 O\n0.541810 0.854618 0.385825 O\n0.520455 0.161794 0.640104 O\n0.399382 0.081850 0.184104 O\n0.532642 0.815417 0.057167 O\n0.538702 0.595337 0.322571 O\n0.505202 0.345338 0.160312 O\n0.601311 0.344049 0.471652 O\n0.693910 0.699653 0.550443 O\n0.733456 0.715789 0.934318 O\n0.769475 0.075515 0.258912 O\n0.801369 0.456944 0.277711 O\n0.920306 0.538288 0.685100 O\n0.971230 0.851089 0.665966 O\n0.951834 0.670652 0.413389 O\n0.958278 0.933517 0.160381 O\n0.982824 0.624955 0.152712 O\n0.937729 0.186252 0.080311 O\n",
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"formula_full": "Al4 Zn4 P8 H13 N3 O32",
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"updated_at": "2021-11-28T01:35:35.821000Z",
"spacegroup": 1
},
{
"id": "mp-1190433",
"created_at": "2022-09-04T14:41:55.766980Z",
"structure_string": "Co4 H20 C4 N4 Cl8 O8\n1.0\n-0.114377 -0.006193 -6.839446\n-3.867388 -5.713498 1.114350\n-11.614756 5.726643 3.364886\nCo H C N Cl O\n4 20 4 4 8 8\ndirect\n0.500000 0.500000 0.500000 Co\n0.000000 0.500000 0.500000 Co\n0.500000 0.000000 0.000000 Co\n0.999999 0.000000 0.000000 Co\n0.249684 0.985676 0.338058 H\n0.249914 0.485647 0.837871 H\n0.750088 0.514352 0.162130 H\n0.750315 0.014321 0.661943 H\n0.729623 0.013828 0.257713 H\n0.729400 0.513715 0.757779 H\n0.770474 0.120579 0.364188 H\n0.770965 0.620285 0.864325 H\n0.270600 0.486285 0.242221 H\n0.270378 0.986173 0.742286 H\n0.229035 0.379716 0.135674 H\n0.229526 0.879422 0.635812 H\n0.622314 0.903028 0.359345 H\n0.622149 0.402760 0.859473 H\n0.877897 0.912284 0.368872 H\n0.877791 0.412116 0.868863 H\n0.377850 0.597240 0.140527 H\n0.377687 0.096974 0.640654 H\n0.122209 0.587885 0.131136 H\n0.122103 0.087718 0.631127 H\n0.249994 0.840896 0.386402 C\n0.250777 0.340626 0.886107 C\n0.749225 0.659372 0.113893 C\n0.750000 0.159103 0.613599 C\n0.750020 0.987110 0.337630 N\n0.750027 0.486929 0.837692 N\n0.249973 0.513071 0.162308 N\n0.249980 0.012892 0.662370 N\n0.318320 0.048519 0.130703 Cl\n0.318530 0.551361 0.630638 Cl\n0.181449 0.329586 0.409021 Cl\n0.180293 0.829958 0.908647 Cl\n0.681471 0.448639 0.369362 Cl\n0.681681 0.951481 0.869297 Cl\n0.819707 0.170040 0.091354 Cl\n0.818550 0.670414 0.590980 Cl\n0.414809 0.764018 0.408423 O\n0.416060 0.264089 0.907292 O\n0.085476 0.769544 0.413914 O\n0.086960 0.269178 0.914143 O\n0.583942 0.735909 0.092707 O\n0.585190 0.235984 0.591578 O\n0.913043 0.730823 0.085858 O\n0.914522 0.230455 0.586086 O\n",
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"density": 2.1063512413067738,
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"formula_full": "Co4 H20 C4 N4 Cl8 O8",
"formula_reduced": "CoH5CN(ClO)2",
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"energy": -269.56215981,
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},
{
"id": "mp-731948",
"created_at": "2022-09-04T14:42:08.387772Z",
"structure_string": "K8 Re8 C24 S8 N24 O8\n1.0\n-7.334927 7.334927 6.892088\n7.334927 -7.334927 6.892088\n7.334927 7.334927 -6.892088\nK Re C S N O\n8 8 24 8 24 8\ndirect\n0.935957 0.797986 0.369810 K\n0.428177 0.066148 0.130190 K\n0.566148 0.435957 0.137971 K\n0.297986 0.928177 0.362029 K\n0.064043 0.202014 0.630190 K\n0.571823 0.933852 0.869810 K\n0.433852 0.564043 0.862029 K\n0.702014 0.071823 0.637971 K\n0.854849 0.724517 0.686744 Re\n0.037773 0.668105 0.813256 Re\n0.168105 0.354849 0.130332 Re\n0.224517 0.537773 0.369668 Re\n0.145151 0.275483 0.313256 Re\n0.962227 0.331895 0.186744 Re\n0.831895 0.645151 0.869668 Re\n0.775483 0.462227 0.630332 Re\n0.735521 0.677907 0.499064 C\n0.178842 0.736457 0.000936 C\n0.236457 0.235521 0.057615 C\n0.177907 0.678842 0.442385 C\n0.264479 0.322093 0.500936 C\n0.821158 0.263543 0.999064 C\n0.763543 0.764479 0.942385 C\n0.822093 0.321158 0.557615 C\n0.786799 0.852894 0.731254 C\n0.121641 0.555545 0.768746 C\n0.055545 0.286799 0.933905 C\n0.352894 0.621641 0.566095 C\n0.213201 0.147106 0.268746 C\n0.878359 0.444455 0.231254 C\n0.944455 0.713201 0.066095 C\n0.647106 0.378359 0.433905 C\n0.987227 0.881202 0.673960 C\n0.207242 0.813268 0.826040 C\n0.313268 0.487227 0.106026 C\n0.381202 0.707242 0.393974 C\n0.012773 0.118798 0.326040 C\n0.792758 0.186732 0.173960 C\n0.686732 0.512773 0.893974 C\n0.618798 0.292758 0.606026 C\n0.010202 0.845518 0.910135 S\n0.935383 0.600067 0.589865 S\n0.100067 0.510202 0.164685 S\n0.345518 0.435383 0.335315 S\n0.989798 0.154482 0.089865 S\n0.064617 0.399933 0.410135 S\n0.899933 0.489798 0.835315 S\n0.654482 0.564617 0.664685 S\n0.673429 0.655628 0.394066 N\n0.261562 0.779364 0.105934 N\n0.279364 0.173429 0.017801 N\n0.155628 0.761562 0.482199 N\n0.326571 0.344372 0.605934 N\n0.738438 0.220636 0.894066 N\n0.720636 0.826571 0.982199 N\n0.844372 0.238438 0.517801 N\n0.745907 0.922575 0.753993 N\n0.168582 0.491914 0.746007 N\n0.991914 0.245907 0.823332 N\n0.422575 0.668582 0.676668 N\n0.254093 0.077425 0.246007 N\n0.831418 0.508086 0.253993 N\n0.008086 0.754093 0.176668 N\n0.577425 0.331418 0.323332 N\n0.053851 0.966603 0.659377 N\n0.307226 0.894474 0.840623 N\n0.394474 0.553851 0.087248 N\n0.466603 0.807226 0.412752 N\n0.946149 0.033397 0.340623 N\n0.692774 0.105526 0.159377 N\n0.605526 0.446149 0.912752 N\n0.533397 0.192774 0.587248 N\n0.689145 0.731133 0.180809 O\n0.550324 0.008336 0.319191 O\n0.508336 0.189145 0.958012 O\n0.231133 0.050324 0.541988 O\n0.310855 0.268867 0.819191 O\n0.449676 0.991664 0.680809 O\n0.491664 0.810855 0.041988 O\n0.768867 0.949676 0.458012 O\n",
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"density": 3.1474983400324255,
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"formula_full": "K8 Re8 C24 S8 N24 O8",
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"spacegroup": 88
},
{
"id": "mp-1228612",
"created_at": "2022-09-04T14:42:07.858426Z",
"structure_string": "Ca8 Be6 Al2 Si18 H6 O56\n1.0\n0.000000 -5.034577 -0.020756\n-11.750339 -2.517288 -0.010378\n0.000000 -0.080834 -19.687061\nCa Be Al Si H O\n8 6 2 18 6 56\ndirect\n0.674503 0.165643 0.652104 Ca\n0.159854 0.165643 0.347896 Ca\n0.656949 0.162283 0.843442 Ca\n0.180768 0.162283 0.156558 Ca\n0.325497 0.834357 0.347896 Ca\n0.840146 0.834357 0.652104 Ca\n0.343051 0.837717 0.156558 Ca\n0.819232 0.837717 0.843442 Ca\n0.052773 0.247517 0.749922 Be\n0.699710 0.247517 0.250078 Be\n0.947227 0.752483 0.250078 Be\n0.300290 0.752483 0.749922 Be\n0.302151 0.000000 0.896977 Be\n0.697849 0.000000 0.103023 Be\n0.405304 0.189391 0.500000 Al\n0.594696 0.810609 0.500000 Al\n0.918793 0.427314 0.643465 Si\n0.653894 0.427314 0.356535 Si\n0.916773 0.426638 0.855678 Si\n0.656589 0.426638 0.144322 Si\n0.081207 0.572686 0.356535 Si\n0.346106 0.572686 0.643465 Si\n0.083227 0.573362 0.144322 Si\n0.343411 0.573362 0.855678 Si\n0.226039 0.000000 0.753395 Si\n0.773961 0.000000 0.246605 Si\n0.830283 0.339433 0.500000 Si\n0.831504 0.336992 0.000000 Si\n0.169717 0.660566 0.500000 Si\n0.168496 0.663008 0.000000 Si\n0.409393 0.181214 0.000000 Si\n0.590607 0.818786 0.000000 Si\n0.276517 0.000000 0.605723 Si\n0.723483 0.000000 0.394277 Si\n0.724308 0.680144 0.749175 H\n0.595548 0.680144 0.250825 H\n0.275692 0.319856 0.250825 H\n0.404452 0.319856 0.749175 H\n0.891679 0.000000 0.935839 H\n0.108321 0.000000 0.064161 H\n0.197382 0.468085 0.665392 O\n0.334533 0.468085 0.334608 O\n0.198557 0.467233 0.835552 O\n0.334210 0.467233 0.164448 O\n0.802618 0.531915 0.334608 O\n0.665467 0.531915 0.665392 O\n0.801443 0.532767 0.164448 O\n0.665790 0.532767 0.835552 O\n0.421906 0.000000 0.683689 O\n0.578094 0.000000 0.316311 O\n0.428616 0.000000 0.818219 O\n0.571384 0.000000 0.181781 O\n0.919758 0.416180 0.560490 O\n0.664062 0.416180 0.439510 O\n0.909199 0.413652 0.938697 O\n0.677149 0.413652 0.061303 O\n0.080242 0.583820 0.439510 O\n0.335938 0.583820 0.560490 O\n0.090801 0.586348 0.061303 O\n0.322851 0.586348 0.938697 O\n0.637704 0.262009 0.536408 O\n0.100287 0.262009 0.463592 O\n0.624664 0.259119 0.969845 O\n0.116217 0.259119 0.030155 O\n0.362296 0.737991 0.463592 O\n0.899713 0.737991 0.536408 O\n0.375336 0.740881 0.030155 O\n0.883783 0.740881 0.969845 O\n0.985091 0.116017 0.750910 O\n0.898892 0.116017 0.249090 O\n0.014909 0.883983 0.249090 O\n0.101108 0.883983 0.750910 O\n0.907354 0.308326 0.680885 O\n0.784320 0.308326 0.319115 O\n0.904075 0.307666 0.819504 O\n0.788259 0.307666 0.180496 O\n0.092646 0.691674 0.319115 O\n0.215680 0.691674 0.680885 O\n0.095925 0.692334 0.180496 O\n0.211741 0.692334 0.819504 O\n0.346294 0.114693 0.572792 O\n0.539014 0.114693 0.427208 O\n0.359254 0.113957 0.932375 O\n0.526788 0.113957 0.067625 O\n0.653706 0.885307 0.427208 O\n0.460986 0.885307 0.572792 O\n0.640746 0.886043 0.067625 O\n0.473212 0.886043 0.932375 O\n0.959951 0.000000 0.612726 O\n0.040049 0.000000 0.387274 O\n0.973517 0.000000 0.891060 O\n0.026483 0.000000 0.108940 O\n0.382758 0.240981 0.749637 O\n0.376261 0.240981 0.250363 O\n0.617242 0.759019 0.250363 O\n0.623739 0.759019 0.749637 O\n",
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"formula_full": "Ca8 Be6 Al2 Si18 H6 O56",
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{
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{
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