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{
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{
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"structure_string": "Tb2 Nd2 Y2 Se2 S2 N2 O2\n1.0\n7.842914 -1.947831 0.000000\n7.842914 1.947831 0.000000\n-1.560858 0.000000 9.603098\nN Nd O S Se Tb Y\n2 2 2 2 2 2 2\ndirect\n0.906524 0.906524 0.206476 N\n0.093476 0.093476 0.793524 N\n0.389816 0.389816 0.058436 Nd\n0.610184 0.610184 0.941564 Nd\n0.539118 0.539118 0.145652 O\n0.460882 0.460882 0.854348 O\n0.635399 0.635399 0.468584 S\n0.364601 0.364601 0.531416 S\n0.214733 0.214733 0.158863 Se\n0.785267 0.785267 0.841137 Se\n0.050505 0.050505 0.269222 Tb\n0.949495 0.949495 0.730778 Tb\n0.807138 0.807138 0.338609 Y\n0.192862 0.192862 0.661391 Y\n",
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{
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"updated_at": "2022-09-04T15:55:43.861830Z",
"structure_string": "Gd2 Dy2 Ho2 Se2 S2 N2 O2\n1.0\n7.580392 -1.941066 0.000000\n7.580392 1.941066 0.000000\n-1.263823 0.000000 9.506152\nDy Gd Ho N O S Se\n2 2 2 2 2 2 2\ndirect\n0.388308 0.388308 0.051783 Dy\n0.611692 0.611692 0.948217 Dy\n0.045429 0.045429 0.263047 Gd\n0.954571 0.954571 0.736953 Gd\n0.797143 0.797143 0.317494 Ho\n0.202857 0.202857 0.682506 Ho\n0.899685 0.899685 0.183961 N\n0.100315 0.100315 0.816039 N\n0.536561 0.536561 0.139307 O\n0.463439 0.463439 0.860693 O\n0.212764 0.212764 0.151422 S\n0.787236 0.787236 0.848578 S\n0.630009 0.630009 0.480321 Se\n0.369991 0.369991 0.519679 Se\n",
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{
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"created_at": "2022-09-04T15:55:47.945314Z",
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"structure_string": "Gd2 Y2 Ho2 Se2 S2 N2 O2\n1.0\n7.737326 -1.927920 0.000000\n7.737326 1.927920 0.000000\n-1.420680 0.000000 9.429579\nGd Ho N O S Se Y\n2 2 2 2 2 2 2\ndirect\n0.050049 0.050049 0.268430 Gd\n0.949951 0.949951 0.731570 Gd\n0.805421 0.805421 0.333045 Ho\n0.194579 0.194579 0.666955 Ho\n0.904746 0.904746 0.197927 N\n0.095254 0.095254 0.802073 N\n0.538394 0.538394 0.140384 O\n0.461606 0.461606 0.859616 O\n0.635532 0.635532 0.472722 S\n0.364468 0.364468 0.527278 S\n0.214788 0.214788 0.150831 Se\n0.785212 0.785212 0.849169 Se\n0.392250 0.392250 0.058719 Y\n0.607750 0.607750 0.941281 Y\n",
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{
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"created_at": "2022-09-04T15:55:48.203845Z",
"updated_at": "2022-09-04T15:55:48.203872Z",
"structure_string": "Nd2 Dy2 Y2 Se2 S2 N2 O2\n1.0\n7.632988 -1.963156 0.000000\n7.632988 1.963156 0.000000\n-1.586892 0.000000 9.723175\nDy N Nd O S Se Y\n2 2 2 2 2 2 2\ndirect\n0.610097 0.610097 0.448326 Dy\n0.389903 0.389903 0.551674 Dy\n0.095261 0.095261 0.318651 N\n0.904739 0.904739 0.681349 N\n0.198122 0.198122 0.178723 Nd\n0.801878 0.801878 0.821277 Nd\n0.460684 0.460684 0.365037 O\n0.539316 0.539316 0.634963 O\n0.786582 0.786582 0.356207 S\n0.213418 0.213418 0.643793 S\n0.374780 0.374780 0.033863 Se\n0.625220 0.625220 0.966137 Se\n0.949247 0.949247 0.248272 Y\n0.050753 0.050753 0.751728 Y\n",
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{
"id": "oqmd-1558414",
"created_at": "2022-09-04T15:55:43.493747Z",
"updated_at": "2022-09-04T15:55:43.493776Z",
"structure_string": "Gd2 Dy2 Ho2 Se2 S2 N2 O2\n1.0\n7.745813 -1.923759 0.000000\n7.745813 1.923759 0.000000\n-1.548328 0.000000 9.488509\nDy Gd Ho N O S Se\n2 2 2 2 2 2 2\ndirect\n0.191465 0.191465 0.163315 Dy\n0.808535 0.808535 0.836685 Dy\n0.608149 0.608149 0.440909 Gd\n0.391851 0.391851 0.559091 Gd\n0.948901 0.948901 0.235346 Ho\n0.051099 0.051099 0.764654 Ho\n0.092805 0.092805 0.298944 N\n0.907195 0.907195 0.701056 N\n0.460934 0.460934 0.358416 O\n0.539066 0.539066 0.641584 O\n0.366805 0.366805 0.032465 S\n0.633195 0.633195 0.967535 S\n0.784752 0.784752 0.346288 Se\n0.215248 0.215248 0.653712 Se\n",
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{
"id": "oqmd-1557330",
"created_at": "2022-09-04T15:55:47.538887Z",
"updated_at": "2022-09-04T15:55:47.538904Z",
"structure_string": "Tb2 Y2 Ho2 Se2 S2 N2 O2\n1.0\n7.716070 -1.918956 0.000000\n7.716070 1.918956 0.000000\n-1.534458 0.000000 9.460432\nHo N O S Se Tb Y\n2 2 2 2 2 2 2\ndirect\n0.051421 0.051421 0.264494 Ho\n0.948579 0.948579 0.735506 Ho\n0.907394 0.907394 0.200079 N\n0.092606 0.092606 0.799921 N\n0.539474 0.539474 0.140670 O\n0.460526 0.460526 0.859330 O\n0.633596 0.633596 0.466755 S\n0.366404 0.366404 0.533245 S\n0.214934 0.214934 0.151797 Se\n0.785066 0.785066 0.848203 Se\n0.392575 0.392575 0.059406 Tb\n0.607425 0.607425 0.940594 Tb\n0.807688 0.807688 0.335745 Y\n0.192312 0.192312 0.664255 Y\n",
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{
"id": "oqmd-19206",
"created_at": "2022-09-04T14:49:13.127031Z",
"updated_at": "2022-09-04T14:49:13.127062Z",
"structure_string": "Li4 Be4 H32 C4 N4 O4 F16\n1.0\n11.871101 0.000000 0.057048\n0.000000 4.623889 0.000000\n-1.692864 0.000000 9.482126\nBe C F H Li N O\n4 4 16 32 4 4 4\ndirect\n0.631840 0.163267 0.117279 Be\n0.368160 0.663269 0.382722 Be\n0.631839 0.336732 0.617279 Be\n0.368160 0.836733 0.882722 Be\n0.141792 0.243905 0.010234 C\n0.858207 0.743904 0.489766 C\n0.141792 0.256096 0.510235 C\n0.858208 0.756095 0.989767 C\n0.360122 0.718756 0.027779 F\n0.626869 0.827360 0.113519 F\n0.520567 0.272401 0.168132 F\n0.737205 0.247022 0.230081 F\n0.262795 0.747021 0.269919 F\n0.479433 0.772402 0.331868 F\n0.373132 0.327359 0.386482 F\n0.639878 0.218755 0.472221 F\n0.360121 0.781245 0.527779 F\n0.626869 0.672642 0.613518 F\n0.520567 0.227601 0.668133 F\n0.737204 0.252980 0.730080 F\n0.262796 0.752979 0.769919 F\n0.479432 0.727600 0.831867 F\n0.373131 0.172640 0.886482 F\n0.639878 0.281244 0.972220 F\n0.318079 0.236987 0.045428 H\n0.860804 0.562070 0.054728 H\n0.867457 0.948487 0.056258 H\n0.072318 0.251187 0.071518 H\n0.262709 0.048118 0.167260 H\n0.263853 0.413414 0.170315 H\n0.872955 0.235378 0.245572 H\n0.010584 0.920381 0.246582 H\n0.989416 0.420380 0.253417 H\n0.127045 0.735377 0.254428 H\n0.736148 0.913413 0.329685 H\n0.737291 0.548119 0.332739 H\n0.927682 0.751188 0.428482 H\n0.132543 0.448488 0.443742 H\n0.139197 0.062069 0.445272 H\n0.681921 0.736988 0.454572 H\n0.318078 0.263012 0.545428 H\n0.860804 0.937929 0.554728 H\n0.867456 0.551512 0.556258 H\n0.072317 0.248812 0.571518 H\n0.262709 0.451879 0.667261 H\n0.263852 0.086587 0.670315 H\n0.872954 0.264624 0.745571 H\n0.010583 0.579620 0.746582 H\n0.989417 0.079619 0.753418 H\n0.127045 0.764625 0.754429 H\n0.736147 0.586586 0.829685 H\n0.737292 0.951883 0.832739 H\n0.927683 0.748813 0.928481 H\n0.132543 0.051511 0.943742 H\n0.139196 0.437930 0.945272 H\n0.681922 0.763014 0.954572 H\n0.493940 0.667205 0.149351 Li\n0.506059 0.167206 0.350649 Li\n0.493940 0.832795 0.649350 Li\n0.506060 0.332796 0.850650 Li\n0.253413 0.234063 0.105597 N\n0.746587 0.734064 0.394403 N\n0.253414 0.265934 0.605597 N\n0.746587 0.765935 0.894404 N\n0.043052 0.720340 0.237181 O\n0.956948 0.220341 0.262819 O\n0.043052 0.779660 0.737181 O\n0.956948 0.279661 0.762818 O\n",
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{
"id": "oqmd-16604",
"created_at": "2022-09-04T15:18:04.766724Z",
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"structure_string": "Na4 Sn4 P4 H4 O16 F4\n1.0\n4.716518 0.000000 0.000000\n0.000000 5.150910 0.000000\n0.000000 0.000000 18.294205\nF H Na O P Sn\n4 4 4 16 4 4\ndirect\n0.337987 0.249999 0.034713 F\n0.837989 0.249999 0.465286 F\n0.162011 0.749999 0.534714 F\n0.662012 0.749999 0.965286 F\n0.692676 0.749999 0.249231 H\n0.192676 0.749999 0.250770 H\n0.807322 0.249999 0.749230 H\n0.307324 0.249999 0.750769 H\n0.221227 0.749999 0.008564 Na\n0.721227 0.749999 0.491437 Na\n0.278773 0.249999 0.508564 Na\n0.778772 0.249999 0.991436 Na\n0.899138 0.506066 0.097134 O\n0.899138 0.993935 0.097134 O\n0.443539 0.749999 0.127644 O\n0.861634 0.749999 0.215973 O\n0.361633 0.749999 0.284027 O\n0.943539 0.749999 0.372356 O\n0.399138 0.506066 0.402865 O\n0.399138 0.993935 0.402865 O\n0.600863 0.006065 0.597134 O\n0.600863 0.493934 0.597134 O\n0.056461 0.249999 0.627644 O\n0.638365 0.249999 0.715973 O\n0.138365 0.249999 0.784027 O\n0.556459 0.249999 0.872355 O\n0.100860 0.006065 0.902866 O\n0.100860 0.493934 0.902866 O\n0.765105 0.749999 0.130768 P\n0.265104 0.749999 0.369232 P\n0.734894 0.249999 0.630768 P\n0.234894 0.249999 0.869232 P\n0.226964 0.249999 0.144257 Sn\n0.726964 0.249999 0.355743 Sn\n0.273038 0.749999 0.644257 Sn\n0.773036 0.749999 0.855744 Sn\n",
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{
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"structure_string": "Zn4 P4 H20 C4 N4 Cl4 O12\n1.0\n4.697225 0.000000 -0.001953\n0.000000 15.483528 0.000000\n-2.375263 0.000000 7.712458\nC Cl H N O P Zn\n4 4 20 4 12 4 4\ndirect\n0.906366 0.074108 0.185623 C\n0.093633 0.574108 0.314376 C\n0.906366 0.425892 0.685623 C\n0.093634 0.925892 0.814376 C\n0.443615 0.416561 0.119570 Cl\n0.556387 0.916561 0.380431 Cl\n0.443613 0.083439 0.619570 Cl\n0.556387 0.583439 0.880431 Cl\n0.051207 0.636581 0.078013 H\n0.729840 0.039142 0.090007 H\n0.289866 0.553074 0.119601 H\n0.394378 0.648513 0.217914 H\n0.086192 0.027974 0.242383 H\n0.913808 0.527974 0.257618 H\n0.605624 0.148513 0.282087 H\n0.710134 0.053074 0.380400 H\n0.270160 0.539142 0.409994 H\n0.948793 0.136581 0.421987 H\n0.051205 0.863419 0.578013 H\n0.729840 0.460858 0.590007 H\n0.289866 0.946926 0.619601 H\n0.394376 0.851487 0.717914 H\n0.086192 0.472026 0.742382 H\n0.913808 0.972026 0.757618 H\n0.605623 0.351487 0.782086 H\n0.710134 0.446927 0.880399 H\n0.270160 0.960858 0.909994 H\n0.948794 0.363419 0.921988 H\n0.213565 0.605662 0.174707 N\n0.786434 0.105662 0.325294 N\n0.213566 0.894338 0.674707 N\n0.786435 0.394338 0.825294 N\n0.208253 0.778722 0.011607 O\n0.793605 0.883523 0.034063 O\n0.273417 0.208527 0.235645 O\n0.726582 0.708527 0.264354 O\n0.206394 0.383523 0.465936 O\n0.791746 0.278723 0.488392 O\n0.208253 0.721277 0.511607 O\n0.793605 0.616477 0.534063 O\n0.273417 0.291473 0.735645 O\n0.726583 0.791473 0.764354 O\n0.206395 0.116477 0.965936 O\n0.791747 0.221277 0.988393 O\n0.049214 0.162038 0.083287 P\n0.950788 0.662038 0.416714 P\n0.049214 0.337962 0.583287 P\n0.950786 0.837962 0.916714 P\n0.583003 0.822342 0.175516 Zn\n0.416999 0.322342 0.324485 Zn\n0.583001 0.677658 0.675516 Zn\n0.416999 0.177658 0.824485 Zn\n",
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],
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"density": 2.4975763777549966,
"density_atomic": 0.09271603679513016,
"volume": 560.8522732146297,
"volume_molar": 6.495252567047072,
"formula_full": "Zn4 P4 H20 C4 N4 Cl4 O12",
"formula_reduced": "ZnPH5CNClO3",
"formula_anonymous": "ABCDEF3G5",
"formation_energy": -1.15144532584459,
"spacegroup": 14
},
{
"id": "oqmd-1558421",
"created_at": "2022-09-04T15:55:43.899847Z",
"updated_at": "2022-09-04T15:55:43.899878Z",
"structure_string": "Gd2 Dy2 Er2 Se4 N2 O2\n1.0\n7.757799 -1.943312 0.000000\n7.757799 1.943312 0.000000\n-1.425710 0.000000 9.664068\nDy Er Gd N O Se\n2 2 2 2 2 4\ndirect\n0.392803 0.392803 0.056377 Dy\n0.607197 0.607197 0.943623 Dy\n0.048128 0.048128 0.254612 Er\n0.951872 0.951872 0.745388 Er\n0.806661 0.806661 0.327755 Gd\n0.193339 0.193339 0.672245 Gd\n0.906048 0.906048 0.189475 N\n0.093952 0.093952 0.810525 N\n0.538331 0.538331 0.137627 O\n0.461669 0.461669 0.862373 O\n0.214039 0.214039 0.148121 Se\n0.627388 0.627388 0.465874 Se\n0.372612 0.372612 0.534126 Se\n0.785961 0.785961 0.851879 Se\n",
"nsites": 14,
"nelements": 6,
"elements": [
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"Er",
"Gd",
"N",
"O",
"Se"
],
"chemical_system": "Dy-Er-Gd-N-O-Se",
"density": 7.692545593496677,
"density_atomic": 0.04804597459509026,
"volume": 291.38757446353554,
"volume_molar": 12.534121350959948,
"formula_full": "Gd2 Dy2 Er2 Se4 N2 O2",
"formula_reduced": "GdDyErSe2NO",
"formula_anonymous": "ABCDEF2",
"formation_energy": -2.380231111484133,
"spacegroup": 12
},
{
"id": "oqmd-1558729",
"created_at": "2022-09-04T15:55:43.936601Z",
"updated_at": "2022-09-04T15:55:43.936623Z",
"structure_string": "Gd2 Ho2 Tm2 S4 N2 O2\n1.0\n7.525426 -1.909771 0.000000\n7.525426 1.909771 0.000000\n-1.411970 0.000000 9.317609\nGd Ho N O S Tm\n2 2 2 2 4 2\ndirect\n0.949261 0.949261 0.232805 Gd\n0.050739 0.050739 0.767195 Gd\n0.200116 0.200116 0.175252 Ho\n0.799884 0.799884 0.824748 Ho\n0.097753 0.097753 0.311102 N\n0.902247 0.902247 0.688898 N\n0.460960 0.460960 0.362013 O\n0.539040 0.539040 0.637987 O\n0.365133 0.365133 0.023226 S\n0.785402 0.785402 0.350765 S\n0.214598 0.214598 0.649235 S\n0.634867 0.634867 0.976774 S\n0.610064 0.610064 0.445031 Tm\n0.389936 0.389936 0.554969 Tm\n",
"nsites": 14,
"nelements": 6,
"elements": [
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"N",
"O",
"S",
"Tm"
],
"chemical_system": "Gd-Ho-N-O-S-Tm",
"density": 7.257284047983753,
"density_atomic": 0.05227345122405906,
"volume": 267.8223777494998,
"volume_molar": 11.520457553466999,
"formula_full": "Gd2 Ho2 Tm2 S4 N2 O2",
"formula_reduced": "GdHoTmS2NO",
"formula_anonymous": "ABCDEF2",
"formation_energy": -2.570653332154614,
"spacegroup": 12
}
]
}