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{
"id": "oqmd-1557399",
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"structure_string": "Gd2 Dy2 Er2 Se2 S2 N2 O2\n1.0\n7.555983 -1.939261 0.000000\n7.555983 1.939261 0.000000\n-1.263643 0.000000 9.492737\nDy Er Gd N O S Se\n2 2 2 2 2 2 2\ndirect\n0.797121 0.797121 0.316440 Dy\n0.202879 0.202879 0.683560 Dy\n0.389258 0.389258 0.052015 Er\n0.610742 0.610742 0.947985 Er\n0.046504 0.046504 0.262021 Gd\n0.953496 0.953496 0.737979 Gd\n0.900287 0.900287 0.181135 N\n0.099713 0.099713 0.818865 N\n0.537753 0.537753 0.137595 O\n0.462247 0.462247 0.862405 O\n0.212764 0.212764 0.148294 S\n0.787236 0.787236 0.851706 S\n0.628844 0.628844 0.480201 Se\n0.371156 0.371156 0.519799 Se\n",
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{
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"structure_string": "Dy2 Y2 Er2 Se2 S2 N2 O2\n1.0\n7.531424 -1.926611 0.000000\n7.531424 1.926611 0.000000\n-1.385511 0.000000 9.491461\nDy Er N O S Se Y\n2 2 2 2 2 2 2\ndirect\n0.951355 0.951355 0.242402 Dy\n0.048645 0.048645 0.757598 Dy\n0.610706 0.610706 0.446832 Er\n0.389294 0.389294 0.553168 Er\n0.097455 0.097455 0.316226 N\n0.902545 0.902545 0.683774 N\n0.461088 0.461088 0.363421 O\n0.538912 0.538912 0.636579 O\n0.786281 0.786281 0.352167 S\n0.213719 0.213719 0.647833 S\n0.370809 0.370809 0.025896 Se\n0.629191 0.629191 0.974104 Se\n0.200907 0.200907 0.180917 Y\n0.799093 0.799093 0.819083 Y\n",
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{
"id": "oqmd-1557629",
"created_at": "2022-09-04T15:55:48.155307Z",
"updated_at": "2022-09-04T15:55:48.155333Z",
"structure_string": "Tb2 Gd2 Er2 Se2 S2 N2 O2\n1.0\n7.575171 -1.935080 0.000000\n7.575171 1.935080 0.000000\n-1.590157 0.000000 9.598355\nEr Gd N O S Se Tb\n2 2 2 2 2 2 2\ndirect\n0.050847 0.050847 0.254293 Er\n0.949153 0.949153 0.745707 Er\n0.802169 0.802169 0.322301 Gd\n0.197831 0.197831 0.677699 Gd\n0.904868 0.904868 0.188528 N\n0.095132 0.095132 0.811472 N\n0.539992 0.539992 0.137729 O\n0.460008 0.460008 0.862271 O\n0.214125 0.214125 0.148721 S\n0.785875 0.785875 0.851279 S\n0.628625 0.628625 0.467965 Se\n0.371375 0.371375 0.532035 Se\n0.388540 0.388540 0.053341 Tb\n0.611460 0.611460 0.946659 Tb\n",
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{
"id": "oqmd-1557259",
"created_at": "2022-09-04T15:55:48.000789Z",
"updated_at": "2022-09-04T15:55:48.000808Z",
"structure_string": "Dy2 Y2 Ho2 Se2 S2 N2 O2\n1.0\n7.555664 -1.928164 0.000000\n7.555664 1.928164 0.000000\n-1.486993 0.000000 9.534374\nDy Ho N O S Se Y\n2 2 2 2 2 2 2\ndirect\n0.611484 0.611484 0.446470 Dy\n0.388516 0.388516 0.553530 Dy\n0.950450 0.950450 0.243729 Ho\n0.049550 0.049550 0.756271 Ho\n0.096711 0.096711 0.312911 N\n0.903289 0.903289 0.687089 N\n0.460812 0.460812 0.361982 O\n0.539188 0.539188 0.638018 O\n0.785828 0.785828 0.350466 S\n0.214172 0.214172 0.649534 S\n0.370247 0.370247 0.028640 Se\n0.629753 0.629753 0.971360 Se\n0.199196 0.199196 0.179159 Y\n0.800804 0.800804 0.820841 Y\n",
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{
"id": "oqmd-1557286",
"created_at": "2022-09-04T15:55:48.015441Z",
"updated_at": "2022-09-04T15:55:48.015459Z",
"structure_string": "Tb2 Y2 Ho2 Se2 S2 N2 O2\n1.0\n7.575234 -1.931616 0.000000\n7.575234 1.931616 0.000000\n-1.520485 0.000000 9.553725\nHo N O S Se Tb Y\n2 2 2 2 2 2 2\ndirect\n0.950348 0.950348 0.244263 Ho\n0.049652 0.049652 0.755737 Ho\n0.096637 0.096637 0.312736 N\n0.903363 0.903363 0.687264 N\n0.460286 0.460286 0.361471 O\n0.539714 0.539714 0.638529 O\n0.785701 0.785701 0.350636 S\n0.214299 0.214299 0.649364 S\n0.371002 0.371002 0.028894 Se\n0.628998 0.628998 0.971106 Se\n0.198696 0.198696 0.178820 Tb\n0.801304 0.801304 0.821180 Tb\n0.611871 0.611871 0.446845 Y\n0.388129 0.388129 0.553155 Y\n",
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{
"id": "oqmd-1557490",
"created_at": "2022-09-04T15:55:48.272011Z",
"updated_at": "2022-09-04T15:55:48.272036Z",
"structure_string": "Nd2 Gd2 Er2 Se2 S2 N2 O2\n1.0\n7.663627 -1.954725 0.000000\n7.663627 1.954725 0.000000\n-1.664774 0.000000 9.722077\nEr Gd N Nd O S Se\n2 2 2 2 2 2 2\ndirect\n0.050224 0.050224 0.256731 Er\n0.949776 0.949776 0.743269 Er\n0.803446 0.803446 0.327565 Gd\n0.196554 0.196554 0.672435 Gd\n0.904795 0.904795 0.195681 N\n0.095205 0.095205 0.804319 N\n0.385602 0.385602 0.052466 Nd\n0.614398 0.614398 0.947534 Nd\n0.539875 0.539875 0.142757 O\n0.460125 0.460125 0.857243 O\n0.214210 0.214210 0.157863 S\n0.785790 0.785790 0.842137 S\n0.628617 0.628617 0.466788 Se\n0.371383 0.371383 0.533212 Se\n",
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{
"id": "oqmd-1557504",
"created_at": "2022-09-04T15:55:48.312211Z",
"updated_at": "2022-09-04T15:55:48.312231Z",
"structure_string": "Y2 Ho2 Er2 Se2 S2 N2 O2\n1.0\n7.700512 -1.915251 0.000000\n7.700512 1.915251 0.000000\n-1.456100 0.000000 9.379484\nEr Ho N O S Se Y\n2 2 2 2 2 2 2\ndirect\n0.806358 0.806358 0.332845 Er\n0.193642 0.193642 0.667155 Er\n0.393435 0.393435 0.059714 Ho\n0.606565 0.606565 0.940286 Ho\n0.905991 0.905991 0.198372 N\n0.094009 0.094009 0.801628 N\n0.538850 0.538850 0.139313 O\n0.461150 0.461150 0.860687 O\n0.635400 0.635400 0.471049 S\n0.364600 0.364600 0.528951 S\n0.215175 0.215175 0.150370 Se\n0.784825 0.784825 0.849630 Se\n0.051130 0.051130 0.267202 Y\n0.948870 0.948870 0.732798 Y\n",
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{
"id": "oqmd-1557551",
"created_at": "2022-09-04T15:55:47.523916Z",
"updated_at": "2022-09-04T15:55:47.523943Z",
"structure_string": "Tb2 Y2 Er2 Se2 S2 N2 O2\n1.0\n7.563880 -1.929519 0.000000\n7.563880 1.929519 0.000000\n-1.562171 0.000000 9.562794\nEr N O S Se Tb Y\n2 2 2 2 2 2 2\ndirect\n0.050603 0.050603 0.254733 Er\n0.949397 0.949397 0.745267 Er\n0.904525 0.904525 0.188797 N\n0.095475 0.095475 0.811203 N\n0.540308 0.540308 0.137981 O\n0.459692 0.459692 0.862019 O\n0.214489 0.214489 0.148985 S\n0.785511 0.785511 0.851015 S\n0.629181 0.629181 0.469163 Se\n0.370819 0.370819 0.530837 Se\n0.801887 0.801887 0.321956 Tb\n0.198113 0.198113 0.678044 Tb\n0.388403 0.388403 0.053823 Y\n0.611597 0.611597 0.946177 Y\n",
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{
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"created_at": "2022-09-04T15:55:48.312438Z",
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"structure_string": "Gd2 Dy2 Y2 Se2 S2 N2 O2\n1.0\n7.735940 -1.926342 0.000000\n7.735940 1.926342 0.000000\n-1.524952 0.000000 9.484960\nDy Gd N O S Se Y\n2 2 2 2 2 2 2\ndirect\n0.051465 0.051465 0.265481 Dy\n0.948535 0.948535 0.734519 Dy\n0.392098 0.392098 0.059316 Gd\n0.607902 0.607902 0.940684 Gd\n0.907223 0.907223 0.200701 N\n0.092777 0.092777 0.799299 N\n0.539453 0.539453 0.141120 O\n0.460547 0.460547 0.858880 O\n0.634219 0.634219 0.467748 S\n0.365781 0.365781 0.532252 S\n0.215101 0.215101 0.152576 Se\n0.784899 0.784899 0.847424 Se\n0.807445 0.807445 0.335755 Y\n0.192555 0.192555 0.664245 Y\n",
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{
"id": "oqmd-1557417",
"created_at": "2022-09-04T15:55:47.953945Z",
"updated_at": "2022-09-04T15:55:47.953970Z",
"structure_string": "Tb2 Ho2 Er2 Se2 S2 N2 O2\n1.0\n7.540785 -1.926037 0.000000\n7.540785 1.926037 0.000000\n-1.526254 0.000000 9.536671\nEr Ho N O S Se Tb\n2 2 2 2 2 2 2\ndirect\n0.050522 0.050522 0.254599 Er\n0.949478 0.949478 0.745401 Er\n0.389235 0.389235 0.053594 Ho\n0.610765 0.610765 0.946406 Ho\n0.904270 0.904270 0.186346 N\n0.095730 0.095730 0.813654 N\n0.539764 0.539764 0.136898 O\n0.460236 0.460236 0.863102 O\n0.214398 0.214398 0.148102 S\n0.785602 0.785602 0.851898 S\n0.628589 0.628589 0.469502 Se\n0.371411 0.371411 0.530498 Se\n0.801830 0.801830 0.320894 Tb\n0.198170 0.198170 0.679106 Tb\n",
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{
"id": "oqmd-1557135",
"created_at": "2022-09-04T15:55:48.608836Z",
"updated_at": "2022-09-04T15:55:48.608863Z",
"structure_string": "Tb2 Gd2 Y2 Se2 S2 N2 O2\n1.0\n7.740690 -1.932307 0.000000\n7.740690 1.932307 0.000000\n-1.549421 0.000000 9.504775\nGd N O S Se Tb Y\n2 2 2 2 2 2 2\ndirect\n0.191769 0.191769 0.164876 Gd\n0.808231 0.808231 0.835124 Gd\n0.092481 0.092481 0.302166 N\n0.907519 0.907519 0.697834 N\n0.460448 0.460448 0.360861 O\n0.539552 0.539552 0.639139 O\n0.367760 0.367760 0.033043 S\n0.632240 0.632240 0.966957 S\n0.784765 0.784765 0.349913 Se\n0.215235 0.215235 0.650087 Se\n0.606826 0.606826 0.441078 Tb\n0.393174 0.393174 0.558922 Tb\n0.947861 0.947861 0.236073 Y\n0.052139 0.052139 0.763927 Y\n",
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"formula_full": "Tb2 Gd2 Y2 Se2 S2 N2 O2",
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{
"id": "oqmd-109072",
"created_at": "2022-09-04T15:33:35.703399Z",
"updated_at": "2022-09-04T15:33:35.703426Z",
"structure_string": "Ag2 H28 C6 S6 N12 Cl2 O2\n1.0\n6.026220 -0.027725 0.014642\n-2.203315 9.591898 0.038584\n-0.419035 -1.979928 10.660728\nAg C Cl H N O S\n2 6 2 28 12 2 6\ndirect\n0.625195 0.534105 0.388518 Ag\n0.374806 0.465894 0.611482 Ag\n0.686296 0.693004 0.142310 C\n0.889646 0.315460 0.205419 C\n0.582429 0.184114 0.453797 C\n0.417571 0.815887 0.546203 C\n0.110353 0.684540 0.794582 C\n0.313704 0.306996 0.857689 C\n0.234453 0.954138 0.103910 Cl\n0.765547 0.045863 0.896090 Cl\n0.651882 0.220779 0.059134 H\n0.807171 0.881294 0.080330 H\n0.980367 0.150034 0.092799 H\n0.519862 0.847934 0.115903 H\n0.030042 0.732566 0.120741 H\n0.596141 0.371467 0.153972 H\n0.916689 0.579572 0.181778 H\n0.166401 0.232430 0.226906 H\n0.059249 0.958570 0.279728 H\n0.506823 0.060264 0.281251 H\n0.740754 0.030643 0.367176 H\n0.318519 0.711401 0.368174 H\n0.112659 0.064602 0.404996 H\n0.167899 0.841270 0.422788 H\n0.832101 0.158729 0.577211 H\n0.887341 0.935398 0.595005 H\n0.681480 0.288599 0.631825 H\n0.259246 0.969356 0.632824 H\n0.493175 0.939735 0.718749 H\n0.940752 0.041430 0.720271 H\n0.833599 0.767570 0.773093 H\n0.083311 0.420428 0.818223 H\n0.403858 0.628533 0.846027 H\n0.969958 0.267434 0.879260 H\n0.480138 0.152066 0.884096 H\n0.019633 0.849967 0.907201 H\n0.192829 0.118705 0.919670 H\n0.348118 0.779221 0.940867 H\n0.668597 0.814702 0.107119 N\n0.692900 0.297846 0.137125 N\n0.888972 0.659744 0.138353 N\n0.026211 0.228755 0.169548 N\n0.609029 0.081465 0.362501 N\n0.284009 0.782993 0.440581 N\n0.715991 0.217006 0.559419 N\n0.390971 0.918536 0.637499 N\n0.973790 0.771245 0.830451 N\n0.111028 0.340256 0.861645 N\n0.307098 0.702153 0.862875 N\n0.331405 0.185298 0.892881 N\n0.013157 0.970492 0.366813 O\n0.986845 0.029509 0.633187 O\n0.447026 0.583675 0.185092 S\n0.973956 0.444536 0.335651 S\n0.367827 0.270889 0.430571 S\n0.632173 0.729111 0.569429 S\n0.026044 0.555464 0.664349 S\n0.552973 0.416324 0.814908 S\n",
"nsites": 58,
"nelements": 7,
"elements": [
"Ag",
"C",
"Cl",
"H",
"N",
"O",
"S"
],
"chemical_system": "Ag-C-Cl-H-N-O-S",
"density": 2.1004858719804576,
"density_atomic": 0.09413243801641237,
"volume": 616.1531691114541,
"volume_molar": 6.397519162257345,
"formula_full": "Ag2 H28 C6 S6 N12 Cl2 O2",
"formula_reduced": "AgH14C3S3N6ClO",
"formula_anonymous": "ABCD3E3F6G14",
"formation_energy": -0.443407090730257,
"spacegroup": 2
}
]
}