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{
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"results": [
{
"id": "oqmd-686280",
"created_at": "2022-09-04T15:52:22.479353Z",
"updated_at": "2022-09-04T15:52:22.479379Z",
"structure_string": "Al2 Si8 H60 C22\n1.0\n8.725021 0.000000 0.000000\n4.222735 8.584899 0.000000\n2.543967 -0.372841 14.281422\nAl C H Si\n2 22 60 8\ndirect\n0.845345 0.727524 0.114028 Al\n0.154655 0.272476 0.885972 Al\n0.963371 0.558825 0.025596 C\n0.621539 0.875036 0.082557 C\n0.150749 0.939592 0.127924 C\n0.426835 0.482946 0.135472 C\n0.250796 0.294798 0.233711 C\n0.781676 0.108251 0.234757 C\n0.078414 0.983953 0.346143 C\n0.338246 0.503360 0.351057 C\n0.554261 0.852289 0.355786 C\n0.774412 0.503995 0.369816 C\n0.817807 0.746371 0.486999 C\n0.182193 0.253629 0.513001 C\n0.225588 0.496005 0.630184 C\n0.445739 0.147711 0.644214 C\n0.661754 0.496640 0.648943 C\n0.921586 0.016047 0.653857 C\n0.218324 0.891749 0.765243 C\n0.749204 0.705202 0.766289 C\n0.573165 0.517054 0.864528 C\n0.849251 0.060408 0.872076 C\n0.378461 0.124964 0.917443 C\n0.036629 0.441175 0.974404 C\n0.608438 0.831806 0.017004 H\n0.100999 0.918599 0.067927 H\n0.388977 0.467660 0.069723 H\n0.606583 0.994568 0.071162 H\n0.161424 0.049939 0.117158 H\n0.282021 0.845107 0.125734 H\n0.448999 0.587744 0.130223 H\n0.511729 0.882923 0.136096 H\n0.551191 0.382261 0.141591 H\n0.211028 0.282826 0.167829 H\n0.727724 0.091553 0.175521 H\n0.791037 0.219453 0.225958 H\n0.380421 0.198639 0.235423 H\n0.517903 0.831882 0.290777 H\n0.160991 0.279889 0.292050 H\n0.688989 0.118600 0.299055 H\n0.747219 0.482980 0.301903 H\n0.077130 0.099651 0.341988 H\n0.210402 0.897733 0.352467 H\n0.354384 0.610928 0.352599 H\n0.544230 0.970988 0.353909 H\n0.463402 0.404308 0.357638 H\n0.898919 0.407482 0.379575 H\n0.992016 0.982227 0.410837 H\n0.243475 0.507662 0.413038 H\n0.457519 0.848811 0.414742 H\n0.673078 0.498196 0.424761 H\n0.282261 0.253839 0.455169 H\n0.813766 0.863014 0.486133 H\n0.054920 0.336907 0.497372 H\n0.945080 0.663093 0.502628 H\n0.186234 0.136986 0.513867 H\n0.717739 0.746161 0.544831 H\n0.326922 0.501804 0.575239 H\n0.542481 0.151189 0.585258 H\n0.756525 0.492338 0.586962 H\n0.007984 0.017773 0.589163 H\n0.101081 0.592518 0.620425 H\n0.536598 0.595692 0.642362 H\n0.455770 0.029012 0.646091 H\n0.645616 0.389072 0.647401 H\n0.789598 0.102267 0.647533 H\n0.922870 0.900349 0.658012 H\n0.252781 0.517020 0.698097 H\n0.311011 0.881400 0.700945 H\n0.839009 0.720111 0.707950 H\n0.482097 0.168118 0.709223 H\n0.619579 0.801361 0.764577 H\n0.208963 0.780547 0.774042 H\n0.272276 0.908447 0.824479 H\n0.788972 0.717174 0.832171 H\n0.448809 0.617739 0.858409 H\n0.488271 0.117077 0.863904 H\n0.551001 0.412256 0.869777 H\n0.717979 0.154893 0.874266 H\n0.838576 0.950061 0.882842 H\n0.393417 0.005432 0.928838 H\n0.611023 0.532340 0.930277 H\n0.899001 0.081401 0.932073 H\n0.391562 0.168194 0.982996 H\n0.261296 0.487132 0.239685 Si\n0.002618 0.943839 0.240898 Si\n0.986827 0.705021 0.246098 Si\n0.777329 0.700591 0.371174 Si\n0.222671 0.299409 0.628826 Si\n0.013173 0.294979 0.753902 Si\n0.997382 0.056161 0.759102 Si\n0.738704 0.512868 0.760315 Si\n",
"nsites": 92,
"nelements": 4,
"elements": [
"Al",
"C",
"H",
"Si"
],
"chemical_system": "Al-C-H-Si",
"density": 0.9365946680209347,
"density_atomic": 0.08600321847737905,
"volume": 1069.7274082155222,
"volume_molar": 7.002227203373756,
"formula_full": "Al2 Si8 H60 C22",
"formula_reduced": "AlSi4H30C11",
"formula_anonymous": "AB4C11D30",
"formation_energy": -0.1555138157179404,
"spacegroup": 2
},
{
"id": "oqmd-689763",
"created_at": "2022-09-04T15:52:22.387106Z",
"updated_at": "2022-09-04T15:52:22.387141Z",
"structure_string": "Cd4 P8 H40 N8 O32\n1.0\n6.128933 0.000000 0.000000\n-0.000170 10.446486 0.000000\n-3.004896 -0.000099 12.746302\nCd H N O P\n4 40 8 32 8\ndirect\n0.039400 0.322550 0.150358 Cd\n0.964010 0.822443 0.351805 Cd\n0.038672 0.180177 0.650388 Cd\n0.963235 0.680109 0.851827 Cd\n0.603232 0.287850 0.035179 H\n0.684733 0.970949 0.066416 H\n0.913113 0.576286 0.098854 H\n0.428784 0.584144 0.109002 H\n0.325238 0.803390 0.114095 H\n0.615794 0.179249 0.126666 H\n0.618846 0.694328 0.130051 H\n0.492950 0.377875 0.150638 H\n0.892421 0.555285 0.218123 H\n0.412220 0.469617 0.235013 H\n0.591310 0.969733 0.267009 H\n0.111030 0.055165 0.284087 H\n0.510526 0.878023 0.351361 H\n0.384446 0.194168 0.372112 H\n0.387595 0.679319 0.375416 H\n0.677998 0.303191 0.388091 H\n0.574657 0.084073 0.393114 H\n0.090101 0.076348 0.403334 H\n0.318122 0.471003 0.435856 H\n0.400010 0.788000 0.466874 H\n0.602651 0.214750 0.535276 H\n0.684637 0.531697 0.566304 H\n0.912706 0.926323 0.598886 H\n0.428091 0.918692 0.609066 H\n0.324757 0.699518 0.614080 H\n0.615147 0.323359 0.626786 H\n0.618303 0.808620 0.630044 H\n0.492135 0.124727 0.650806 H\n0.891770 0.947503 0.718135 H\n0.411479 0.032985 0.735187 H\n0.590517 0.533162 0.767155 H\n0.110330 0.447438 0.784064 H\n0.509731 0.624940 0.851511 H\n0.383978 0.308502 0.872130 H\n0.386897 0.823484 0.875497 H\n0.677524 0.199360 0.888096 H\n0.574024 0.418676 0.893182 H\n0.089649 0.426419 0.903335 H\n0.318057 0.031824 0.935758 H\n0.399502 0.714895 0.966980 H\n0.778357 0.927291 0.018906 N\n0.204932 0.875353 0.113622 N\n0.798072 0.375283 0.388534 N\n0.224649 0.427261 0.483337 N\n0.778085 0.575459 0.518819 N\n0.204690 0.627429 0.613642 N\n0.797831 0.127395 0.888573 N\n0.224411 0.075453 0.983271 N\n0.955596 0.694148 0.021425 O\n0.464316 0.673703 0.090877 O\n0.656279 0.269454 0.112713 O\n0.873989 0.512789 0.148688 O\n0.526373 0.034052 0.150090 O\n0.372774 0.439368 0.160184 O\n0.125062 0.107155 0.161584 O\n0.855109 0.790709 0.180073 O\n0.147894 0.290719 0.322082 O\n0.878124 0.607084 0.340660 O\n0.630708 0.939510 0.341854 O\n0.476714 0.534114 0.351831 O\n0.129303 0.012771 0.353555 O\n0.347095 0.769524 0.389338 O\n0.538935 0.173574 0.411353 O\n0.047663 0.194106 0.480716 O\n0.955096 0.808605 0.521481 O\n0.463826 0.829203 0.590802 O\n0.655592 0.233156 0.612822 O\n0.873419 0.989880 0.648661 O\n0.526049 0.468597 0.650323 O\n0.371993 0.063225 0.660345 O\n0.124618 0.395624 0.661496 O\n0.854810 0.711923 0.680094 O\n0.147657 0.212033 0.822113 O\n0.877800 0.895589 0.840611 O\n0.629900 0.563417 0.841985 O\n0.476440 0.968670 0.852067 O\n0.128810 0.489919 0.853511 O\n0.346420 0.733271 0.889445 O\n0.538521 0.329111 0.911303 O\n0.047129 0.308608 0.980755 O\n0.946749 0.815888 0.083904 P\n0.272339 0.028118 0.107756 P\n0.730726 0.528078 0.394358 P\n0.056303 0.315885 0.418242 P\n0.946439 0.686817 0.583938 P\n0.272018 0.474626 0.607807 P\n0.730455 0.974619 0.894419 P\n0.056012 0.186862 0.918274 P\n",
"nsites": 92,
"nelements": 5,
"elements": [
"Cd",
"H",
"N",
"O",
"P"
],
"chemical_system": "Cd-H-N-O-P",
"density": 2.770886193552817,
"density_atomic": 0.11273234029127323,
"volume": 816.0923454821761,
"volume_molar": 5.341981497448059,
"formula_full": "Cd4 P8 H40 N8 O32",
"formula_reduced": "CdP2H10(NO4)2",
"formula_anonymous": "AB2C2D8E10",
"formation_energy": -1.3364740999990727,
"spacegroup": 14
},
{
"id": "oqmd-685245",
"created_at": "2022-09-04T15:52:22.640694Z",
"updated_at": "2022-09-04T15:52:22.640720Z",
"structure_string": "H32 C4 N8 Cl8 O40\n1.0\n7.912297 0.000000 0.000000\n0.000000 11.184508 0.000000\n0.000000 0.000000 9.334712\nC Cl H N O\n4 8 32 8 40\ndirect\n0.000000 0.075652 0.250000 C\n0.500000 0.575652 0.250000 C\n0.500000 0.424348 0.750000 C\n0.000000 0.924348 0.750000 C\n0.475466 0.176009 0.038462 Cl\n0.024534 0.676009 0.038462 Cl\n0.524534 0.176009 0.461538 Cl\n0.975466 0.676009 0.461538 Cl\n0.024534 0.323991 0.538462 Cl\n0.475466 0.823991 0.538462 Cl\n0.975466 0.323991 0.961538 Cl\n0.524534 0.823991 0.961538 Cl\n0.067871 0.130001 0.171533 H\n0.432129 0.630001 0.171533 H\n0.284118 0.000360 0.177976 H\n0.215882 0.500360 0.177976 H\n0.813846 0.402531 0.184522 H\n0.686154 0.902531 0.184522 H\n0.339745 0.374555 0.188735 H\n0.160255 0.874555 0.188735 H\n0.660255 0.374555 0.311265 H\n0.839745 0.874555 0.311265 H\n0.186154 0.402531 0.315478 H\n0.313846 0.902531 0.315478 H\n0.715882 0.000360 0.322024 H\n0.784118 0.500360 0.322024 H\n0.932129 0.130001 0.328467 H\n0.567871 0.630001 0.328467 H\n0.432129 0.369999 0.671533 H\n0.067871 0.869999 0.671533 H\n0.215882 0.499640 0.677976 H\n0.284118 0.999640 0.677976 H\n0.686154 0.097469 0.684522 H\n0.813846 0.597469 0.684522 H\n0.160255 0.125445 0.688735 H\n0.339745 0.625445 0.688735 H\n0.839745 0.125445 0.811265 H\n0.660255 0.625445 0.811265 H\n0.313846 0.097469 0.815478 H\n0.186154 0.597469 0.815478 H\n0.784118 0.499640 0.822024 H\n0.715882 0.999640 0.822024 H\n0.567871 0.369999 0.828467 H\n0.932129 0.869999 0.828467 H\n0.275779 0.440308 0.247663 N\n0.224221 0.940308 0.247663 N\n0.724221 0.440308 0.252337 N\n0.775779 0.940308 0.252337 N\n0.224221 0.059692 0.747663 N\n0.275779 0.559692 0.747663 N\n0.775779 0.059692 0.752337 N\n0.724221 0.559692 0.752337 N\n0.309390 0.122751 0.065568 O\n0.190610 0.622751 0.065568 O\n0.470008 0.302945 0.071436 O\n0.029992 0.802945 0.071436 O\n0.010637 0.337342 0.114638 O\n0.489363 0.837342 0.114638 O\n0.604922 0.118283 0.120913 O\n0.895078 0.618283 0.120913 O\n0.891508 0.004664 0.164407 O\n0.608492 0.504664 0.164407 O\n0.108492 0.004664 0.335593 O\n0.391508 0.504664 0.335593 O\n0.395078 0.118283 0.379087 O\n0.104922 0.618283 0.379087 O\n0.989363 0.337342 0.385362 O\n0.510637 0.837342 0.385362 O\n0.529992 0.302945 0.428564 O\n0.970008 0.802945 0.428564 O\n0.690610 0.122751 0.434432 O\n0.809390 0.622751 0.434432 O\n0.190610 0.377249 0.565568 O\n0.309390 0.877249 0.565568 O\n0.029992 0.197055 0.571436 O\n0.470008 0.697055 0.571436 O\n0.489363 0.162658 0.614638 O\n0.010637 0.662658 0.614638 O\n0.895078 0.381717 0.620913 O\n0.604922 0.881717 0.620913 O\n0.608492 0.495336 0.664407 O\n0.891508 0.995336 0.664407 O\n0.391508 0.495336 0.835593 O\n0.108492 0.995336 0.835593 O\n0.104922 0.381717 0.879087 O\n0.395078 0.881717 0.879087 O\n0.510637 0.162658 0.885362 O\n0.989363 0.662658 0.885362 O\n0.970008 0.197055 0.928564 O\n0.529992 0.697055 0.928564 O\n0.809390 0.377249 0.934432 O\n0.690610 0.877249 0.934432 O\n",
"nsites": 92,
"nelements": 5,
"elements": [
"C",
"Cl",
"H",
"N",
"O"
],
"chemical_system": "C-Cl-H-N-O",
"density": 2.2432291101910984,
"density_atomic": 0.11136979972547958,
"volume": 826.076730197728,
"volume_molar": 5.407337334577457,
"formula_full": "H32 C4 N8 Cl8 O40",
"formula_reduced": "H8CN2(ClO5)2",
"formula_anonymous": "AB2C2D8E10",
"formation_energy": -0.4299307437254869,
"spacegroup": 60
},
{
"id": "oqmd-22906",
"created_at": "2022-09-04T14:53:15.253613Z",
"updated_at": "2022-09-04T14:53:15.253622Z",
"structure_string": "Mg42 Zn50\n1.0\n0.000000 0.000000 8.630399\n12.724319 -7.346389 -2.876800\n0.000000 14.692778 -2.876800\nMg Zn\n42 50\ndirect\n0.141288 0.577996 0.096395 Mg\n0.455108 0.518399 0.096396 Mg\n0.681101 0.232097 0.115032 Mg\n0.933932 0.882935 0.115032 Mg\n0.566068 0.884968 0.117064 Mg\n0.050996 0.232097 0.117064 Mg\n0.275643 0.459357 0.227819 Mg\n0.452176 0.768462 0.227819 Mg\n0.047824 0.772181 0.231537 Mg\n0.683714 0.459357 0.231538 Mg\n0.181101 0.115032 0.232097 Mg\n0.550996 0.117064 0.232097 Mg\n0.057236 0.614472 0.307236 Mg\n0.750000 0.692764 0.307236 Mg\n0.442764 0.692764 0.385528 Mg\n0.563292 0.518399 0.422004 Mg\n0.358712 0.903604 0.422004 Mg\n0.775643 0.227819 0.459356 Mg\n0.183714 0.231537 0.459356 Mg\n0.936708 0.577996 0.481600 Mg\n0.044892 0.903604 0.481600 Mg\n0.063292 0.422004 0.518399 Mg\n0.955108 0.096396 0.518400 Mg\n0.816286 0.768462 0.540643 Mg\n0.224357 0.772181 0.540643 Mg\n0.641288 0.096396 0.577996 Mg\n0.436709 0.481601 0.577997 Mg\n0.557236 0.307236 0.614472 Mg\n0.250000 0.307236 0.692764 Mg\n0.942764 0.385528 0.692764 Mg\n0.449004 0.882935 0.767903 Mg\n0.818899 0.884968 0.767903 Mg\n0.952176 0.227819 0.768462 Mg\n0.316286 0.540643 0.768462 Mg\n0.724357 0.540643 0.772181 Mg\n0.547823 0.231537 0.772181 Mg\n0.949004 0.767903 0.882935 Mg\n0.433932 0.115032 0.882935 Mg\n0.066068 0.117064 0.884967 Mg\n0.318899 0.767903 0.884968 Mg\n0.858712 0.422004 0.903604 Mg\n0.544892 0.481601 0.903604 Mg\n0.000000 0.000000 0.000000 Zn\n0.500000 0.000000 0.000000 Zn\n0.119660 0.355404 0.000402 Zn\n0.380743 0.644999 0.000403 Zn\n0.250000 0.939224 0.060776 Zn\n0.310776 0.121552 0.060776 Zn\n0.191827 0.763514 0.063830 Zn\n0.372003 0.300316 0.063830 Zn\n0.808220 0.558220 0.116440 Zn\n0.928358 0.408978 0.117177 Zn\n0.688818 0.708199 0.117177 Zn\n0.810776 0.060776 0.121552 Zn\n0.308173 0.936170 0.236486 Zn\n0.428313 0.300316 0.236486 Zn\n0.811181 0.882823 0.291801 Zn\n0.980619 0.408978 0.291801 Zn\n0.928313 0.236487 0.300316 Zn\n0.872004 0.063831 0.300317 Zn\n0.119257 0.999597 0.355001 Zn\n0.735744 0.355404 0.355001 Zn\n0.619660 0.000403 0.355404 Zn\n0.235744 0.355001 0.355404 Zn\n0.480620 0.291801 0.408978 Zn\n0.428358 0.117177 0.408978 Zn\n0.250000 0.558220 0.441780 Zn\n0.691780 0.883560 0.441780 Zn\n0.308220 0.116440 0.558220 Zn\n0.750000 0.441780 0.558220 Zn\n0.571642 0.882823 0.591022 Zn\n0.519380 0.708199 0.591022 Zn\n0.764256 0.644999 0.644596 Zn\n0.380340 0.999597 0.644596 Zn\n0.264256 0.644596 0.644999 Zn\n0.880743 0.000403 0.644999 Zn\n0.071687 0.763514 0.699683 Zn\n0.127997 0.936170 0.699684 Zn\n0.019381 0.591022 0.708199 Zn\n0.188819 0.117177 0.708199 Zn\n0.691827 0.063831 0.763513 Zn\n0.571687 0.699684 0.763514 Zn\n0.189224 0.939224 0.878448 Zn\n0.071642 0.591022 0.882823 Zn\n0.311181 0.291801 0.882823 Zn\n0.191780 0.441780 0.883560 Zn\n0.808173 0.236487 0.936170 Zn\n0.627997 0.699684 0.936170 Zn\n0.689224 0.878448 0.939224 Zn\n0.750000 0.060776 0.939224 Zn\n0.880340 0.644596 0.999597 Zn\n0.619257 0.355001 0.999597 Zn\n",
"nsites": 92,
"nelements": 2,
"elements": [
"Mg",
"Zn"
],
"chemical_system": "Mg-Zn",
"density": 4.416361207107476,
"density_atomic": 0.05701885445711532,
"volume": 1613.501373816524,
"volume_molar": 10.561665640844007,
"formula_full": "Mg42 Zn50",
"formula_reduced": "Mg21Zn25",
"formula_anonymous": "A21B25",
"formation_energy": -0.121252205054349,
"spacegroup": 167
},
{
"id": "oqmd-1339330",
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