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{
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{
"id": "oqmd-1557751",
"created_at": "2022-09-04T15:55:39.975099Z",
"updated_at": "2022-09-04T15:55:39.975120Z",
"structure_string": "Nd2 Ho2 Er2 Se2 S2 N2 O2\n1.0\n7.643697 -1.945636 0.000000\n7.643697 1.945636 0.000000\n-1.557793 0.000000 9.637809\nEr Ho N Nd O S Se\n2 2 2 2 2 2 2\ndirect\n0.198565 0.198565 0.174175 Er\n0.801435 0.801435 0.825825 Er\n0.951479 0.951479 0.238406 Ho\n0.048521 0.048521 0.761594 Ho\n0.097326 0.097326 0.302417 N\n0.902674 0.902674 0.697583 N\n0.615001 0.615001 0.447225 Nd\n0.384999 0.384999 0.552775 Nd\n0.461056 0.461056 0.355535 O\n0.538944 0.538944 0.644465 O\n0.785682 0.785682 0.338760 S\n0.214318 0.214318 0.661240 S\n0.368414 0.368414 0.027711 Se\n0.631586 0.631586 0.972289 Se\n",
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{
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"created_at": "2022-09-04T15:55:42.747542Z",
"updated_at": "2022-09-04T15:55:42.747571Z",
"structure_string": "Nd2 Sm2 Gd2 Se4 N2 O2\n1.0\n7.899639 -2.000971 0.000000\n7.899639 2.000971 0.000000\n-1.269353 0.000000 9.851134\nGd N Nd O Se Sm\n2 2 2 2 4 2\ndirect\n0.392417 0.392417 0.053336 Gd\n0.607583 0.607583 0.946664 Gd\n0.902673 0.902673 0.183023 N\n0.097327 0.097327 0.816977 N\n0.802053 0.802053 0.325007 Nd\n0.197947 0.197947 0.674993 Nd\n0.535486 0.535486 0.136863 O\n0.464514 0.464514 0.863137 O\n0.211795 0.211795 0.144699 Se\n0.625892 0.625892 0.472291 Se\n0.374108 0.374108 0.527709 Se\n0.788205 0.788205 0.855301 Se\n0.044946 0.044946 0.259077 Sm\n0.955054 0.955054 0.740923 Sm\n",
"nsites": 14,
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"elements": [
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],
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"density_atomic": 0.04495352721607887,
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"volume_molar": 13.396369835571022,
"formula_full": "Nd2 Sm2 Gd2 Se4 N2 O2",
"formula_reduced": "NdSmGdSe2NO",
"formula_anonymous": "ABCDEF2",
"formation_energy": -2.322015712317466,
"spacegroup": 12
},
{
"id": "oqmd-1558228",
"created_at": "2022-09-04T15:55:42.499498Z",
"updated_at": "2022-09-04T15:55:42.499530Z",
"structure_string": "Tb2 Nd2 Er2 Se4 N2 O2\n1.0\n7.842634 -1.966607 0.000000\n7.842634 1.966607 0.000000\n-1.364984 0.000000 9.713414\nEr N Nd O Se Tb\n2 2 2 2 4 2\ndirect\n0.195297 0.195297 0.171188 Er\n0.804703 0.804703 0.828812 Er\n0.097543 0.097543 0.302704 N\n0.902457 0.902457 0.697296 N\n0.611403 0.611403 0.445525 Nd\n0.388597 0.388597 0.554475 Nd\n0.463643 0.463643 0.354491 O\n0.536357 0.536357 0.645509 O\n0.368999 0.368999 0.024607 Se\n0.786936 0.786936 0.339770 Se\n0.213064 0.213064 0.660230 Se\n0.631001 0.631001 0.975393 Se\n0.955697 0.955697 0.234693 Tb\n0.044303 0.044303 0.765307 Tb\n",
"nsites": 14,
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"elements": [
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],
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"density_atomic": 0.04672470973447022,
"volume": 299.6273295127991,
"volume_molar": 12.888556813349846,
"formula_full": "Tb2 Nd2 Er2 Se4 N2 O2",
"formula_reduced": "TbNdErSe2NO",
"formula_anonymous": "ABCDEF2",
"formation_energy": -2.247130510841276,
"spacegroup": 12
},
{
"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",
"nsites": 14,
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"elements": [
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],
"chemical_system": "Ho-N-Nd-O-S-Se",
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"density_atomic": 0.04829955735035207,
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"formula_full": "Nd2 Ho4 Se2 S2 N2 O2",
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"spacegroup": 12
},
{
"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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"Y"
],
"chemical_system": "Gd-Ho-N-O-Se-Y",
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"density_atomic": 0.048079757979481066,
"volume": 291.182830121041,
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"formula_full": "Gd2 Y2 Ho2 Se4 N2 O2",
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"spacegroup": 12
},
{
"id": "oqmd-1558533",
"created_at": "2022-09-04T15:55:42.474513Z",
"updated_at": "2022-09-04T15:55:42.474536Z",
"structure_string": "Gd2 Ho2 Er2 Se4 N2 O2\n1.0\n7.727828 -1.947645 0.000000\n7.727828 1.947645 0.000000\n-1.132456 0.000000 9.563014\nEr Gd Ho N O Se\n2 2 2 2 2 4\ndirect\n0.392779 0.392779 0.055806 Er\n0.607221 0.607221 0.944194 Er\n0.044493 0.044493 0.261936 Gd\n0.955507 0.955507 0.738064 Gd\n0.802094 0.802094 0.323062 Ho\n0.197906 0.197906 0.676938 Ho\n0.901853 0.901853 0.185088 N\n0.098147 0.098147 0.814912 N\n0.535993 0.535993 0.137163 O\n0.464007 0.464007 0.862837 O\n0.213301 0.213301 0.148765 Se\n0.629510 0.629510 0.476844 Se\n0.370490 0.370490 0.523156 Se\n0.786699 0.786699 0.851235 Se\n",
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"elements": [
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"density_atomic": 0.04863355322852624,
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"formula_full": "Gd2 Ho2 Er2 Se4 N2 O2",
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"spacegroup": 12
},
{
"id": "oqmd-1558080",
"created_at": "2022-09-04T15:55:42.507425Z",
"updated_at": "2022-09-04T15:55:42.507455Z",
"structure_string": "Nd2 Dy2 Er2 Se4 N2 O2\n1.0\n7.779913 -1.958412 0.000000\n7.779913 1.958412 0.000000\n-1.605481 0.000000 9.822681\nDy Er N Nd O Se\n2 2 2 2 2 4\ndirect\n0.393856 0.393856 0.056041 Dy\n0.606144 0.606144 0.943959 Dy\n0.051274 0.051274 0.247948 Er\n0.948726 0.948726 0.752052 Er\n0.908807 0.908807 0.186203 N\n0.091193 0.091193 0.813797 N\n0.810123 0.810123 0.329660 Nd\n0.189877 0.189877 0.670340 Nd\n0.539455 0.539455 0.133881 O\n0.460545 0.460545 0.866119 O\n0.214953 0.214953 0.143666 Se\n0.624988 0.624988 0.457567 Se\n0.375012 0.375012 0.542433 Se\n0.785047 0.785047 0.856334 Se\n",
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],
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"formula_full": "Nd2 Dy2 Er2 Se4 N2 O2",
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},
{
"id": "oqmd-1558316",
"created_at": "2022-09-04T15:55:42.530124Z",
"updated_at": "2022-09-04T15:55:42.530151Z",
"structure_string": "Dy2 Ho2 Tm2 S4 N2 O2\n1.0\n7.516886 -1.894082 0.000000\n7.516886 1.894082 0.000000\n-1.560821 0.000000 9.304548\nDy Ho N O S Tm\n2 2 2 2 4 2\ndirect\n0.388323 0.388323 0.055901 Dy\n0.611677 0.611677 0.944099 Dy\n0.051886 0.051886 0.265581 Ho\n0.948114 0.948114 0.734419 Ho\n0.904121 0.904121 0.197033 N\n0.095879 0.095879 0.802967 N\n0.539999 0.539999 0.140383 O\n0.460001 0.460001 0.859617 O\n0.215310 0.215310 0.154590 S\n0.635947 0.635947 0.472553 S\n0.364053 0.364053 0.527447 S\n0.784690 0.784690 0.845410 S\n0.802365 0.802365 0.328957 Tm\n0.197635 0.197635 0.671043 Tm\n",
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},
{
"id": "oqmd-1558331",
"created_at": "2022-09-04T15:55:42.429878Z",
"updated_at": "2022-09-04T15:55:42.429895Z",
"structure_string": "Dy4 Ho2 Se2 S2 N2 O2\n1.0\n7.702910 -1.916650 0.000000\n7.702910 1.916650 0.000000\n-1.481086 0.000000 9.405617\nDy Ho N O S Se\n4 2 2 2 2 2\ndirect\n0.392805 0.392805 0.058889 Dy\n0.050565 0.050565 0.266735 Dy\n0.949435 0.949435 0.733265 Dy\n0.607195 0.607195 0.941111 Dy\n0.806640 0.806640 0.333835 Ho\n0.193360 0.193360 0.666165 Ho\n0.906024 0.906024 0.198489 N\n0.093976 0.093976 0.801511 N\n0.538534 0.538534 0.140463 O\n0.461466 0.461466 0.859537 O\n0.634226 0.634226 0.470269 S\n0.365774 0.365774 0.529731 S\n0.214716 0.214716 0.151269 Se\n0.785284 0.785284 0.848731 Se\n",
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},
{
"id": "oqmd-1558302",
"created_at": "2022-09-04T15:55:42.456657Z",
"updated_at": "2022-09-04T15:55:42.456683Z",
"structure_string": "Nd2 Dy2 Tm2 S4 N2 O2\n1.0\n7.563694 -1.933982 0.000000\n7.563694 1.933982 0.000000\n-1.148709 0.000000 9.360636\nDy N Nd O S Tm\n2 2 2 2 4 2\ndirect\n0.794916 0.794916 0.320964 Dy\n0.205084 0.205084 0.679036 Dy\n0.897446 0.897446 0.182219 N\n0.102554 0.102554 0.817781 N\n0.045664 0.045664 0.274871 Nd\n0.954336 0.954336 0.725129 Nd\n0.535909 0.535909 0.138262 O\n0.464091 0.464091 0.861738 O\n0.212211 0.212211 0.149353 S\n0.633776 0.633776 0.487093 S\n0.366224 0.366224 0.512907 S\n0.787789 0.787789 0.850647 S\n0.389468 0.389468 0.052330 Tm\n0.610532 0.610532 0.947670 Tm\n",
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"formula_full": "Nd2 Dy2 Tm2 S4 N2 O2",
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},
{
"id": "oqmd-1558061",
"created_at": "2022-09-04T15:55:42.436267Z",
"updated_at": "2022-09-04T15:55:42.436290Z",
"structure_string": "Tb4 Nd2 Se2 S2 N2 O2\n1.0\n7.690459 -1.965649 0.000000\n7.690459 1.965649 0.000000\n-1.477527 0.000000 9.711083\nN Nd O S Se Tb\n2 2 2 2 2 4\ndirect\n0.901253 0.901253 0.192663 N\n0.098747 0.098747 0.807337 N\n0.385383 0.385383 0.051441 Nd\n0.614617 0.614617 0.948559 Nd\n0.537630 0.537630 0.143950 O\n0.462370 0.462370 0.856050 O\n0.212828 0.212828 0.159134 S\n0.787172 0.787172 0.840866 S\n0.629519 0.629519 0.474490 Se\n0.370481 0.370481 0.525510 Se\n0.046695 0.046695 0.261709 Tb\n0.799967 0.799967 0.324251 Tb\n0.200033 0.200033 0.675749 Tb\n0.953305 0.953305 0.738291 Tb\n",
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"volume": 293.5998927583741,
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"formula_full": "Tb4 Nd2 Se2 S2 N2 O2",
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"formula_anonymous": "ABCDEF2",
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"spacegroup": 12
},
{
"id": "oqmd-1558044",
"created_at": "2022-09-04T15:55:42.369294Z",
"updated_at": "2022-09-04T15:55:42.369318Z",
"structure_string": "Tb4 Nd2 Se2 S2 N2 O2\n1.0\n7.662080 -1.966721 0.000000\n7.662080 1.966721 0.000000\n-1.568182 0.000000 9.768260\nN Nd O S Se Tb\n2 2 2 2 2 4\ndirect\n0.904411 0.904411 0.181165 N\n0.095589 0.095589 0.818835 N\n0.802436 0.802436 0.321991 Nd\n0.197564 0.197564 0.678009 Nd\n0.538908 0.538908 0.135141 O\n0.461092 0.461092 0.864859 O\n0.213708 0.213708 0.146171 S\n0.786292 0.786292 0.853829 S\n0.625485 0.625485 0.466117 Se\n0.374515 0.374515 0.533883 Se\n0.389213 0.389213 0.051344 Tb\n0.050130 0.050130 0.251371 Tb\n0.949870 0.949870 0.748629 Tb\n0.610787 0.610787 0.948656 Tb\n",
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"formula_full": "Tb4 Nd2 Se2 S2 N2 O2",
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}
]
}