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{
"id": "oqmd-1557151",
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"structure_string": "Gd2 Y2 Ho2 Se2 S2 N2 O2\n1.0\n7.719566 -1.928248 0.000000\n7.719566 1.928248 0.000000\n-1.418997 0.000000 9.433768\nGd Ho N O S Se Y\n2 2 2 2 2 2 2\ndirect\n0.050437 0.050437 0.267414 Gd\n0.949563 0.949563 0.732586 Gd\n0.393581 0.393581 0.058823 Ho\n0.606419 0.606419 0.941177 Ho\n0.905388 0.905388 0.195024 N\n0.094612 0.094612 0.804976 N\n0.538191 0.538191 0.138821 O\n0.461809 0.461809 0.861179 O\n0.634665 0.634665 0.471528 S\n0.365335 0.365335 0.528472 S\n0.214589 0.214589 0.148391 Se\n0.785411 0.785411 0.851609 Se\n0.805046 0.805046 0.332033 Y\n0.194954 0.194954 0.667967 Y\n",
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{
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"structure_string": "Tb2 Dy2 Y2 Se2 S2 N2 O2\n1.0\n7.721852 -1.926174 0.000000\n7.721852 1.926174 0.000000\n-1.516917 0.000000 9.460816\nDy N O S Se Tb Y\n2 2 2 2 2 2 2\ndirect\n0.606384 0.606384 0.440697 Dy\n0.393616 0.393616 0.559303 Dy\n0.092861 0.092861 0.302654 N\n0.907139 0.907139 0.697346 N\n0.460519 0.460519 0.361140 O\n0.539481 0.539481 0.638860 O\n0.367155 0.367155 0.031508 S\n0.632845 0.632845 0.968492 S\n0.784759 0.784759 0.350336 Se\n0.215241 0.215241 0.649664 Se\n0.192219 0.192219 0.165994 Tb\n0.807781 0.807781 0.834006 Tb\n0.947948 0.947948 0.235148 Y\n0.052052 0.052052 0.764852 Y\n",
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{
"id": "oqmd-1557383",
"created_at": "2022-09-04T15:55:46.210449Z",
"updated_at": "2022-09-04T15:55:46.210475Z",
"structure_string": "Gd2 Dy2 Y2 Se2 S2 N2 O2\n1.0\n7.736422 -1.931347 0.000000\n7.736422 1.931347 0.000000\n-1.411612 0.000000 9.455998\nDy Gd N O S Se Y\n2 2 2 2 2 2 2\ndirect\n0.607191 0.607191 0.441425 Dy\n0.392809 0.392809 0.558575 Dy\n0.949805 0.949805 0.232690 Gd\n0.050195 0.050195 0.767310 Gd\n0.094851 0.094851 0.303923 N\n0.905149 0.905149 0.696077 N\n0.461999 0.461999 0.360630 O\n0.538001 0.538001 0.639370 O\n0.365020 0.365020 0.028963 S\n0.634980 0.634980 0.971037 S\n0.785535 0.785535 0.350740 Se\n0.214465 0.214465 0.649260 Se\n0.195025 0.195025 0.167238 Y\n0.804975 0.804975 0.832762 Y\n",
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{
"id": "oqmd-43830",
"created_at": "2022-09-04T15:33:15.474481Z",
"updated_at": "2022-09-04T15:33:15.474517Z",
"structure_string": "Zn1 As2 C6 S12 N12 O6 F12\n1.0\n11.377343 -0.000067 0.000013\n-5.688729 9.853222 0.000039\n0.000008 0.000030 6.460194\nAs C F N O S Zn\n2 6 12 12 6 12 1\ndirect\n0.333334 0.666665 0.447711 As\n0.666666 0.333335 0.552290 As\n0.092223 0.843843 0.237791 C\n0.751643 0.907772 0.237822 C\n0.156117 0.248349 0.237829 C\n0.843883 0.751652 0.762172 C\n0.248357 0.092228 0.762179 C\n0.907777 0.156157 0.762210 C\n0.211717 0.534563 0.289904 F\n0.465436 0.677152 0.289904 F\n0.322847 0.788282 0.289909 F\n0.797780 0.342593 0.394286 F\n0.544808 0.202221 0.394288 F\n0.657410 0.455195 0.394291 F\n0.342591 0.544806 0.605710 F\n0.202218 0.657406 0.605713 F\n0.455192 0.797780 0.605713 F\n0.677153 0.211719 0.710089 F\n0.788282 0.465438 0.710095 F\n0.534565 0.322848 0.710096 F\n0.167829 0.304504 0.050681 N\n0.695495 0.863327 0.050684 N\n0.136671 0.832166 0.050691 N\n0.410262 0.405329 0.165792 N\n0.995066 0.589734 0.165793 N\n0.594673 0.004937 0.165794 N\n0.405328 0.995064 0.834205 N\n0.004935 0.410266 0.834206 N\n0.589738 0.594672 0.834209 N\n0.863328 0.167832 0.949309 N\n0.304505 0.136672 0.949317 N\n0.832169 0.695495 0.949319 N\n0.045271 0.170028 0.325365 O\n0.829973 0.875242 0.325383 O\n0.124762 0.954754 0.325398 O\n0.875239 0.045247 0.674603 O\n0.170027 0.124758 0.674618 O\n0.954729 0.829972 0.674632 O\n0.913747 0.318813 0.020499 S\n0.405067 0.086252 0.020500 S\n0.681186 0.594934 0.020502 S\n0.694021 0.015599 0.352028 S\n0.321573 0.305979 0.352029 S\n0.984404 0.678421 0.352036 S\n0.015597 0.321579 0.647965 S\n0.678425 0.694019 0.647972 S\n0.305979 0.984402 0.647972 S\n0.318815 0.405067 0.979498 S\n0.594934 0.913749 0.979499 S\n0.086254 0.681188 0.979500 S\n0.000000 0.000000 0.500000 Zn\n",
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"formula_full": "Zn1 As2 C6 S12 N12 O6 F12",
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{
"id": "oqmd-1557494",
"created_at": "2022-09-04T15:55:46.620241Z",
"updated_at": "2022-09-04T15:55:46.620252Z",
"structure_string": "Tb2 Ho2 Er2 Se2 S2 N2 O2\n1.0\n7.694089 -1.917523 0.000000\n7.694089 1.917523 0.000000\n-1.433602 0.000000 9.392206\nEr Ho N O S Se Tb\n2 2 2 2 2 2 2\ndirect\n0.606217 0.606217 0.440678 Er\n0.393783 0.393783 0.559322 Er\n0.194002 0.194002 0.168039 Ho\n0.805998 0.805998 0.831961 Ho\n0.094170 0.094170 0.304145 N\n0.905830 0.905830 0.695855 N\n0.461170 0.461170 0.361457 O\n0.538830 0.538830 0.638543 O\n0.365086 0.365086 0.028574 S\n0.634914 0.634914 0.971426 S\n0.784931 0.784931 0.351664 Se\n0.215069 0.215069 0.648336 Se\n0.948824 0.948824 0.233143 Tb\n0.051176 0.051176 0.766857 Tb\n",
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{
"id": "oqmd-1557248",
"created_at": "2022-09-04T15:55:46.314180Z",
"updated_at": "2022-09-04T15:55:46.314195Z",
"structure_string": "Dy2 Y2 Ho2 Se2 S2 N2 O2\n1.0\n7.552112 -1.933749 0.000000\n7.552112 1.933749 0.000000\n-1.405995 0.000000 9.505734\nDy Ho N O S Se Y\n2 2 2 2 2 2 2\ndirect\n0.799822 0.799822 0.318458 Dy\n0.200178 0.200178 0.681542 Dy\n0.389456 0.389456 0.053034 Ho\n0.610544 0.610544 0.946966 Ho\n0.902348 0.902348 0.184804 N\n0.097652 0.097652 0.815196 N\n0.538479 0.538479 0.137379 O\n0.461521 0.461521 0.862621 O\n0.213973 0.213973 0.149663 S\n0.786027 0.786027 0.850337 S\n0.629169 0.629169 0.475184 Se\n0.370831 0.370831 0.524816 Se\n0.048790 0.048790 0.259009 Y\n0.951210 0.951210 0.740991 Y\n",
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{
"id": "oqmd-1557429",
"created_at": "2022-09-04T15:55:46.370468Z",
"updated_at": "2022-09-04T15:55:46.370488Z",
"structure_string": "Tb2 Nd2 Er2 Se2 S2 N2 O2\n1.0\n7.764375 -1.944599 0.000000\n7.764375 1.944599 0.000000\n-1.576637 0.000000 9.610028\nEr N Nd O S Se Tb\n2 2 2 2 2 2 2\ndirect\n0.395238 0.395238 0.057416 Er\n0.604762 0.604762 0.942584 Er\n0.908546 0.908546 0.189350 N\n0.091454 0.091454 0.810650 N\n0.808539 0.808539 0.333396 Nd\n0.191461 0.191461 0.666604 Nd\n0.539706 0.539706 0.135288 O\n0.460294 0.460294 0.864712 O\n0.629306 0.629306 0.462389 S\n0.370694 0.370694 0.537611 S\n0.214690 0.214690 0.141712 Se\n0.785310 0.785310 0.858288 Se\n0.052964 0.052964 0.258406 Tb\n0.947036 0.947036 0.741594 Tb\n",
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{
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"created_at": "2022-09-04T15:55:46.611367Z",
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"structure_string": "Dy2 Y2 Er2 Se2 S2 N2 O2\n1.0\n7.527635 -1.921255 0.000000\n7.527635 1.921255 0.000000\n-1.543078 0.000000 9.522482\nDy Er N O S Se Y\n2 2 2 2 2 2 2\ndirect\n0.388581 0.388581 0.053963 Dy\n0.611419 0.611419 0.946037 Dy\n0.050423 0.050423 0.254848 Er\n0.949577 0.949577 0.745152 Er\n0.904532 0.904532 0.188284 N\n0.095468 0.095468 0.811716 N\n0.540014 0.540014 0.137618 O\n0.459986 0.459986 0.862382 O\n0.214396 0.214396 0.149061 S\n0.785604 0.785604 0.850939 S\n0.629742 0.629742 0.469609 Se\n0.370258 0.370258 0.530391 Se\n0.801434 0.801434 0.321665 Y\n0.198566 0.198566 0.678335 Y\n",
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{
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"created_at": "2022-09-04T15:55:46.682767Z",
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"structure_string": "Nd2 Y2 Ho2 Se2 S2 N2 O2\n1.0\n7.799791 -1.953671 0.000000\n7.799791 1.953671 0.000000\n-1.167927 0.000000 9.465133\nHo N Nd O S Se Y\n2 2 2 2 2 2 2\ndirect\n0.801326 0.801326 0.328476 Ho\n0.198674 0.198674 0.671524 Ho\n0.901026 0.901026 0.192063 N\n0.098974 0.098974 0.807937 N\n0.046768 0.046768 0.275586 Nd\n0.953232 0.953232 0.724414 Nd\n0.536492 0.536492 0.140815 O\n0.463508 0.463508 0.859185 O\n0.635737 0.635737 0.483282 S\n0.364263 0.364263 0.516718 S\n0.213531 0.213531 0.150345 Se\n0.786469 0.786469 0.849655 Se\n0.392372 0.392372 0.057360 Y\n0.607628 0.607628 0.942640 Y\n",
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"formula_full": "Nd2 Y2 Ho2 Se2 S2 N2 O2",
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},
{
"id": "oqmd-65561",
"created_at": "2022-09-04T15:33:31.936162Z",
"updated_at": "2022-09-04T15:33:31.936192Z",
"structure_string": "K4 H8 Pt2 C12 S12 N12 O4\n1.0\n7.136876 0.000000 -0.028862\n0.000000 10.875005 0.000000\n-1.858539 0.000000 11.208325\nC H K N O Pt S\n12 8 4 12 4 2 12\ndirect\n0.338383 0.060421 0.220795 C\n0.838383 0.439579 0.220796 C\n0.063519 0.821818 0.234220 C\n0.563519 0.678183 0.234221 C\n0.346964 0.409002 0.240539 C\n0.846964 0.090998 0.240539 C\n0.153037 0.909001 0.759461 C\n0.653038 0.590998 0.759461 C\n0.936480 0.178183 0.765779 C\n0.436480 0.321818 0.765780 C\n0.161617 0.560421 0.779204 C\n0.661616 0.939579 0.779204 C\n0.315445 0.589674 0.417754 H\n0.815444 0.910325 0.417754 H\n0.117576 0.089944 0.445285 H\n0.617575 0.410056 0.445285 H\n0.382425 0.589945 0.554715 H\n0.882425 0.910057 0.554716 H\n0.184555 0.089674 0.582245 H\n0.684555 0.410325 0.582246 H\n0.391036 0.847673 0.499566 K\n0.891036 0.652327 0.499566 K\n0.108965 0.347673 0.500435 K\n0.608964 0.152326 0.500435 K\n0.435492 0.007229 0.298547 N\n0.935492 0.492771 0.298547 N\n0.526134 0.679858 0.331537 N\n0.026134 0.820142 0.331538 N\n0.406594 0.359247 0.331606 N\n0.906594 0.140753 0.331606 N\n0.093406 0.859246 0.668394 N\n0.593406 0.640753 0.668395 N\n0.473868 0.320142 0.668463 N\n0.973866 0.179857 0.668463 N\n0.564508 0.992771 0.701452 N\n0.064508 0.507228 0.701453 N\n0.767200 0.915737 0.493296 O\n0.267201 0.584263 0.493297 O\n0.232799 0.084262 0.506703 O\n0.732801 0.415738 0.506704 O\n0.000000 0.000000 0.000000 Pt\n0.500000 0.500000 0.000000 Pt\n0.127578 0.815733 0.101154 S\n0.627579 0.684266 0.101155 S\n0.209745 0.143654 0.114964 S\n0.709745 0.356346 0.114964 S\n0.249361 0.480539 0.116761 S\n0.749361 0.019462 0.116762 S\n0.250639 0.980538 0.883238 S\n0.750640 0.519461 0.883239 S\n0.290255 0.643654 0.885037 S\n0.790255 0.856345 0.885037 S\n0.372422 0.315734 0.898845 S\n0.872422 0.184267 0.898845 S\n",
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"elements": [
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"density": 2.5129834430104006,
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"volume": 869.3346815673145,
"volume_molar": 9.694918185089158,
"formula_full": "K4 H8 Pt2 C12 S12 N12 O4",
"formula_reduced": "K2H4PtC6S6(N3O)2",
"formula_anonymous": "AB2C2D4E6F6G6",
"formation_energy": -0.344700960245755,
"spacegroup": 14
},
{
"id": "oqmd-1557103",
"created_at": "2022-09-04T15:55:46.731062Z",
"updated_at": "2022-09-04T15:55:46.731084Z",
"structure_string": "Nd2 Y2 Ho2 Se2 S2 N2 O2\n1.0\n7.819115 -1.938038 0.000000\n7.819115 1.938038 0.000000\n-1.632303 0.000000 9.598570\nHo N Nd O S Se Y\n2 2 2 2 2 2 2\ndirect\n0.948586 0.948586 0.233746 Ho\n0.051414 0.051414 0.766254 Ho\n0.091877 0.091877 0.291808 N\n0.908123 0.908123 0.708192 N\n0.610340 0.610340 0.440954 Nd\n0.389660 0.389660 0.559046 Nd\n0.460076 0.460076 0.354811 O\n0.539924 0.539924 0.645189 O\n0.365467 0.365467 0.034915 S\n0.634533 0.634533 0.965085 S\n0.784603 0.784603 0.340332 Se\n0.215397 0.215397 0.659668 Se\n0.190858 0.190858 0.159259 Y\n0.809142 0.809142 0.840741 Y\n",
"nsites": 14,
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"elements": [
"Ho",
"N",
"Nd",
"O",
"S",
"Se",
"Y"
],
"chemical_system": "Ho-N-Nd-O-S-Se-Y",
"density": 6.154594888800302,
"density_atomic": 0.04812509665760026,
"volume": 290.9085066281944,
"volume_molar": 12.51351410854557,
"formula_full": "Nd2 Y2 Ho2 Se2 S2 N2 O2",
"formula_reduced": "NdYHoSeSNO",
"formula_anonymous": "ABCDEFG",
"formation_energy": -2.4160372855098493,
"spacegroup": 12
},
{
"id": "oqmd-1557114",
"created_at": "2022-09-04T15:55:46.751250Z",
"updated_at": "2022-09-04T15:55:46.751278Z",
"structure_string": "Gd2 Y2 Ho2 Se2 S2 N2 O2\n1.0\n7.565930 -1.940583 0.000000\n7.565930 1.940583 0.000000\n-1.260344 0.000000 9.511092\nGd Ho N O S Se Y\n2 2 2 2 2 2 2\ndirect\n0.045487 0.045487 0.261726 Gd\n0.954513 0.954513 0.738274 Gd\n0.388354 0.388354 0.052107 Ho\n0.611646 0.611646 0.947893 Ho\n0.899524 0.899524 0.182922 N\n0.100476 0.100476 0.817078 N\n0.536548 0.536548 0.138322 O\n0.463452 0.463452 0.861678 O\n0.211968 0.211968 0.149404 S\n0.788032 0.788032 0.850596 S\n0.629470 0.629470 0.478670 Se\n0.370530 0.370530 0.521330 Se\n0.796110 0.796110 0.318434 Y\n0.203890 0.203890 0.681566 Y\n",
"nsites": 14,
"nelements": 7,
"elements": [
"Gd",
"Ho",
"N",
"O",
"S",
"Se",
"Y"
],
"chemical_system": "Gd-Ho-N-O-S-Se-Y",
"density": 6.565314051313031,
"density_atomic": 0.05012716185275878,
"volume": 279.2897000856134,
"volume_molar": 12.013727762383915,
"formula_full": "Gd2 Y2 Ho2 Se2 S2 N2 O2",
"formula_reduced": "GdYHoSeSNO",
"formula_anonymous": "ABCDEFG",
"formation_energy": -2.477398763724135,
"spacegroup": 12
}
]
}