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{
"id": "oqmd-1524084",
"created_at": "2022-09-04T15:54:34.378552Z",
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"structure_string": "Rb1 Cr1 P2 Se2 S2 O3\n1.0\n4.045280 -4.618997 0.000000\n4.045280 4.618997 0.000000\n-1.374073 0.000000 6.522728\nCr O P Rb S Se\n1 3 2 1 2 2\ndirect\n0.533567 0.466433 0.000000 Cr\n0.926978 0.073022 0.000000 O\n0.851640 0.460264 0.143388 O\n0.539736 0.148360 0.856612 O\n0.033033 0.339445 0.062753 P\n0.660555 0.966967 0.937247 P\n0.122859 0.877141 0.500000 Rb\n0.557782 0.845429 0.181245 S\n0.154571 0.442218 0.818755 S\n0.323837 0.354224 0.293539 Se\n0.645776 0.676163 0.706461 Se\n",
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{
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"structure_string": "Cs1 Cr1 P2 Se2 S2 O3\n1.0\n4.542685 -4.322215 0.000000\n4.542685 4.322215 0.000000\n-0.553180 0.000000 6.930892\nCr Cs O P S Se\n1 1 3 2 2 2\ndirect\n0.475351 0.524649 0.000000 Cr\n0.066733 0.933267 0.500000 Cs\n0.984357 0.015643 0.000000 O\n0.168252 0.287168 0.230949 O\n0.712832 0.831748 0.769051 O\n0.201882 0.156262 0.046610 P\n0.843738 0.798118 0.953390 P\n0.540363 0.823531 0.228932 S\n0.176469 0.459637 0.771068 S\n0.695118 0.514674 0.318569 Se\n0.485326 0.304882 0.681431 Se\n",
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"density_atomic": 0.04041611539343784,
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"formula_full": "Cs1 Cr1 P2 Se2 S2 O3",
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{
"id": "oqmd-1558303",
"created_at": "2022-09-04T15:55:42.480989Z",
"updated_at": "2022-09-04T15:55:42.481004Z",
"structure_string": "Nd2 Dy2 Ho2 S4 N2 O2\n1.0\n7.600714 -1.936904 0.000000\n7.600714 1.936904 0.000000\n-1.232724 0.000000 9.394696\nDy Ho N Nd O S\n2 2 2 2 2 4\ndirect\n0.387907 0.387907 0.052853 Dy\n0.612093 0.612093 0.947147 Dy\n0.795802 0.795802 0.323306 Ho\n0.204198 0.204198 0.676694 Ho\n0.897354 0.897354 0.187300 N\n0.102646 0.102646 0.812700 N\n0.046473 0.046473 0.275326 Nd\n0.953527 0.953527 0.724674 Nd\n0.536194 0.536194 0.139640 O\n0.463806 0.463806 0.860360 O\n0.212965 0.212965 0.152984 S\n0.635617 0.635617 0.485581 S\n0.364383 0.364383 0.514419 S\n0.787035 0.787035 0.847016 S\n",
"nsites": 14,
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"elements": [
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"density": 6.793182542091623,
"density_atomic": 0.05061192098147193,
"volume": 276.61467354944176,
"volume_molar": 11.898660717115622,
"formula_full": "Nd2 Dy2 Ho2 S4 N2 O2",
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},
{
"id": "oqmd-1558075",
"created_at": "2022-09-04T15:55:42.491517Z",
"updated_at": "2022-09-04T15:55:42.491537Z",
"structure_string": "Nd2 Ho2 Er2 Se4 N2 O2\n1.0\n7.759765 -1.974584 0.000000\n7.759765 1.974584 0.000000\n-0.660576 0.000000 9.539796\nEr Ho N Nd O Se\n2 2 2 2 2 4\ndirect\n0.391895 0.391895 0.052108 Er\n0.608105 0.608105 0.947892 Er\n0.794780 0.794780 0.318805 Ho\n0.205220 0.205220 0.681195 Ho\n0.895248 0.895248 0.176739 N\n0.104752 0.104752 0.823261 N\n0.035491 0.035491 0.273642 Nd\n0.964509 0.964509 0.726358 Nd\n0.531472 0.531472 0.140325 O\n0.468528 0.468528 0.859675 O\n0.209481 0.209481 0.150587 Se\n0.626683 0.626683 0.493229 Se\n0.373317 0.373317 0.506771 Se\n0.790519 0.790519 0.849413 Se\n",
"nsites": 14,
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"elements": [
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],
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"volume": 292.3433815658732,
"volume_molar": 12.575235671743412,
"formula_full": "Nd2 Ho2 Er2 Se4 N2 O2",
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{
"id": "oqmd-1558553",
"created_at": "2022-09-04T15:55:42.492909Z",
"updated_at": "2022-09-04T15:55:42.492930Z",
"structure_string": "Gd2 Y2 Ho2 Se4 N2 O2\n1.0\n7.745802 -1.952459 0.000000\n7.745802 1.952459 0.000000\n-1.302876 0.000000 9.626922\nGd Ho N O Se Y\n2 2 2 2 4 2\ndirect\n0.803862 0.803862 0.325090 Gd\n0.196138 0.196138 0.674910 Gd\n0.393176 0.393176 0.055673 Ho\n0.606824 0.606824 0.944327 Ho\n0.904067 0.904067 0.186168 N\n0.095933 0.095933 0.813832 N\n0.536892 0.536892 0.136870 O\n0.463108 0.463108 0.863130 O\n0.213132 0.213132 0.146397 Se\n0.627030 0.627030 0.471033 Se\n0.372970 0.372970 0.528967 Se\n0.786868 0.786868 0.853603 Se\n0.046395 0.046395 0.257927 Y\n0.953605 0.953605 0.742073 Y\n",
"nsites": 14,
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"elements": [
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"density": 6.832018737466559,
"density_atomic": 0.048079757979481066,
"volume": 291.182830121041,
"volume_molar": 12.525314213457692,
"formula_full": "Gd2 Y2 Ho2 Se4 N2 O2",
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{
"id": "oqmd-1491445",
"created_at": "2022-09-04T15:53:24.085935Z",
"updated_at": "2022-09-04T15:53:24.085953Z",
"structure_string": "Nd2 Ho2 C1 I1 Br2 Cl2\n1.0\n8.948667 -1.929858 0.000000\n8.948667 1.929858 0.000000\n-2.112453 0.000000 8.161678\nBr C Cl Ho I Nd\n2 1 2 2 1 2\ndirect\n0.834044 0.834044 0.177837 Br\n0.165956 0.165956 0.822163 Br\n0.500000 0.500000 0.000000 C\n0.155976 0.155976 0.331228 Cl\n0.844024 0.844024 0.668772 Cl\n0.000548 0.000548 0.192098 Ho\n0.999452 0.999452 0.807902 Ho\n0.500000 0.500000 0.500000 I\n0.644851 0.644851 0.080584 Nd\n0.355149 0.355149 0.919416 Nd\n",
"nsites": 10,
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"elements": [
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],
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"density_atomic": 0.03547372915048337,
"volume": 281.89875266789477,
"volume_molar": 16.97633968634488,
"formula_full": "Nd2 Ho2 C1 I1 Br2 Cl2",
"formula_reduced": "Nd2Ho2CI(BrCl)2",
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{
"id": "oqmd-1500267",
"created_at": "2022-09-04T15:53:26.067571Z",
"updated_at": "2022-09-04T15:53:26.067605Z",
"structure_string": "Dy2 Sc2 C1 I2 Br2 Cl1\n1.0\n9.980801 -1.873840 0.000000\n9.980801 1.873840 0.000000\n-1.482482 0.000000 7.713306\nBr C Cl Dy I Sc\n2 1 1 2 2 2\ndirect\n0.852414 0.852414 0.174376 Br\n0.147586 0.147586 0.825624 Br\n0.500000 0.500000 0.000000 C\n0.500000 0.500000 0.500000 Cl\n0.000624 0.000624 0.210109 Dy\n0.999376 0.999376 0.789891 Dy\n0.158196 0.158196 0.331765 I\n0.841804 0.841804 0.668235 I\n0.613588 0.613588 0.049542 Sc\n0.386412 0.386412 0.950458 Sc\n",
"nsites": 10,
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"formula_full": "Dy2 Sc2 C1 I2 Br2 Cl1",
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{
"id": "oqmd-1558091",
"created_at": "2022-09-04T15:55:42.520679Z",
"updated_at": "2022-09-04T15:55:42.520702Z",
"structure_string": "Nd2 Ho4 Se2 S2 N2 O2\n1.0\n7.829235 -1.931895 0.000000\n7.829235 1.931895 0.000000\n-1.651286 0.000000 9.581909\nHo N Nd O S Se\n4 2 2 2 2 2\ndirect\n0.051608 0.051608 0.266301 Ho\n0.810497 0.810497 0.340253 Ho\n0.189503 0.189503 0.659747 Ho\n0.948392 0.948392 0.733699 Ho\n0.908284 0.908284 0.209069 N\n0.091716 0.091716 0.790931 N\n0.389855 0.389855 0.059423 Nd\n0.610145 0.610145 0.940577 Nd\n0.539814 0.539814 0.145100 O\n0.460186 0.460186 0.854900 O\n0.635140 0.635140 0.466321 S\n0.364860 0.364860 0.533679 S\n0.216213 0.216213 0.161365 Se\n0.783787 0.783787 0.838635 Se\n",
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"volume": 289.8577288907173,
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"formula_full": "Nd2 Ho4 Se2 S2 N2 O2",
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{
"id": "oqmd-1558565",
"created_at": "2022-09-04T15:55:42.554779Z",
"updated_at": "2022-09-04T15:55:42.554803Z",
"structure_string": "Y2 Ho2 Er2 Se4 N2 O2\n1.0\n7.709804 -1.940403 0.000000\n7.709804 1.940403 0.000000\n-1.273868 0.000000 9.549979\nEr Ho N O Se Y\n2 2 2 2 4 2\ndirect\n0.803914 0.803914 0.326379 Er\n0.196086 0.196086 0.673621 Er\n0.044754 0.044754 0.260856 Ho\n0.955246 0.955246 0.739144 Ho\n0.902984 0.902984 0.190869 N\n0.097016 0.097016 0.809131 N\n0.536866 0.536866 0.140600 O\n0.463134 0.463134 0.859400 O\n0.212958 0.212958 0.152221 Se\n0.629478 0.629478 0.473459 Se\n0.370522 0.370522 0.526541 Se\n0.787042 0.787042 0.847779 Se\n0.391376 0.391376 0.055802 Y\n0.608624 0.608624 0.944198 Y\n",
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{
"id": "oqmd-1558584",
"created_at": "2022-09-04T15:55:42.668475Z",
"updated_at": "2022-09-04T15:55:42.668497Z",
"structure_string": "Dy2 Y2 Er2 Se4 N2 O2\n1.0\n7.712256 -1.943891 0.000000\n7.712256 1.943891 0.000000\n-1.206824 0.000000 9.561573\nDy Er N O Se Y\n2 2 2 2 4 2\ndirect\n0.802659 0.802659 0.324185 Dy\n0.197341 0.197341 0.675815 Dy\n0.393020 0.393020 0.055945 Er\n0.606980 0.606980 0.944055 Er\n0.902746 0.902746 0.185976 N\n0.097254 0.097254 0.814024 N\n0.536285 0.536285 0.136917 O\n0.463715 0.463715 0.863083 O\n0.212723 0.212723 0.148188 Se\n0.628085 0.628085 0.473288 Se\n0.371915 0.371915 0.526712 Se\n0.787277 0.787277 0.851812 Se\n0.044816 0.044816 0.259450 Y\n0.955184 0.955184 0.740550 Y\n",
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},
{
"id": "oqmd-1491427",
"created_at": "2022-09-04T15:53:24.126174Z",
"updated_at": "2022-09-04T15:53:24.126201Z",
"structure_string": "Nd2 Sc2 C1 I2 Br2 Cl1\n1.0\n10.260118 -1.912439 0.000000\n10.260118 1.912439 0.000000\n-1.764160 0.000000 7.949413\nBr C Cl I Nd Sc\n2 1 1 2 2 2\ndirect\n0.151036 0.151036 0.307148 Br\n0.848964 0.848964 0.692852 Br\n0.500000 0.500000 0.000000 C\n0.500000 0.500000 0.500000 Cl\n0.842204 0.842204 0.165217 I\n0.157796 0.157796 0.834783 I\n0.001051 0.001051 0.215531 Nd\n0.998949 0.998949 0.784469 Nd\n0.612262 0.612262 0.061343 Sc\n0.387738 0.387738 0.938657 Sc\n",
"nsites": 10,
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"elements": [
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],
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"formula_full": "Nd2 Sc2 C1 I2 Br2 Cl1",
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},
{
"id": "oqmd-43590",
"created_at": "2022-09-04T15:51:34.181332Z",
"updated_at": "2022-09-04T15:51:34.181349Z",
"structure_string": "Zn2 H24 C4 S4 N12 O16\n1.0\n-4.633569 4.633569 6.997086\n4.633569 -4.633569 6.997086\n4.633569 4.633569 -6.997086\nC H N O S Zn\n4 24 12 16 4 2\ndirect\n0.367288 0.625000 0.242288 C\n0.875000 0.632712 0.257712 C\n0.375000 0.617288 0.742288 C\n0.382712 0.125000 0.757712 C\n0.871981 0.483396 0.003487 H\n0.493425 0.128715 0.011111 H\n0.878019 0.381506 0.111415 H\n0.228051 0.389072 0.117229 H\n0.256575 0.767687 0.135291 H\n0.889178 0.771949 0.161021 H\n0.478157 0.860928 0.338979 H\n0.871285 0.882396 0.364709 H\n0.860822 0.521843 0.382771 H\n0.516604 0.520091 0.388585 H\n0.232313 0.367604 0.488889 H\n0.618494 0.729909 0.496513 H\n0.233396 0.121981 0.503487 H\n0.878715 0.743425 0.511111 H\n0.131506 0.128019 0.611415 H\n0.139072 0.478051 0.617229 H\n0.517687 0.506575 0.635291 H\n0.521949 0.139178 0.661021 H\n0.610928 0.728157 0.838979 H\n0.632396 0.121285 0.864709 H\n0.271843 0.110822 0.882771 H\n0.270091 0.766604 0.888585 H\n0.117604 0.482313 0.988889 H\n0.479909 0.868494 0.996513 H\n0.227629 0.486394 0.101670 N\n0.875000 0.488811 0.113811 N\n0.365276 0.763606 0.241235 N\n0.874041 0.772371 0.258765 N\n0.511189 0.625000 0.386189 N\n0.875959 0.634724 0.398330 N\n0.236394 0.477629 0.601670 N\n0.238811 0.125000 0.613811 N\n0.513606 0.615276 0.741235 N\n0.522371 0.124041 0.758765 N\n0.375000 0.761189 0.886189 N\n0.384724 0.125959 0.898330 N\n0.710228 0.968837 0.030179 O\n0.231330 0.979924 0.096213 O\n0.811341 0.281163 0.241390 O\n0.518670 0.114883 0.248594 O\n0.020076 0.116289 0.251406 O\n0.319951 0.289772 0.258610 O\n0.885117 0.133711 0.403787 O\n0.430049 0.188659 0.469821 O\n0.718837 0.960228 0.530179 O\n0.729924 0.481330 0.596213 O\n0.031163 0.061341 0.741390 O\n0.864883 0.768670 0.748594 O\n0.866289 0.270076 0.751406 O\n0.039772 0.569951 0.758610 O\n0.883711 0.135117 0.903787 O\n0.938659 0.680049 0.969821 O\n0.850807 0.125000 0.225807 S\n0.375000 0.149193 0.274193 S\n0.875000 0.100807 0.725807 S\n0.899193 0.625000 0.774193 S\n0.000000 0.000000 0.000000 Zn\n0.750000 0.250000 0.500000 Zn\n",
"nsites": 62,
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"elements": [
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],
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"density": 2.087408025604613,
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"volume": 600.908673103992,
"volume_molar": 5.836704215059783,
"formula_full": "Zn2 H24 C4 S4 N12 O16",
"formula_reduced": "ZnH12C2S2(N3O4)2",
"formula_anonymous": "AB2C2D6E8F12",
"formation_energy": -0.915789482687996,
"spacegroup": 122
}
]
}