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{
"id": "oqmd-1558047",
"created_at": "2022-09-04T15:55:39.186841Z",
"updated_at": "2022-09-04T15:55:39.186862Z",
"structure_string": "Tb2 Nd2 Dy2 Se4 N2 O2\n1.0\n7.805283 -1.985541 0.000000\n7.805283 1.985541 0.000000\n-0.861373 0.000000 9.627935\nDy N Nd O Se Tb\n2 2 2 2 4 2\ndirect\n0.608023 0.608023 0.447442 Dy\n0.391977 0.391977 0.552558 Dy\n0.102787 0.102787 0.320458 N\n0.897213 0.897213 0.679542 N\n0.961221 0.961221 0.229267 Nd\n0.038779 0.038779 0.770733 Nd\n0.467251 0.467251 0.360029 O\n0.532749 0.532749 0.639971 O\n0.372454 0.372454 0.011561 Se\n0.789610 0.789610 0.350588 Se\n0.210390 0.210390 0.649412 Se\n0.627546 0.627546 0.988439 Se\n0.203082 0.203082 0.180227 Tb\n0.796918 0.796918 0.819773 Tb\n",
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{
"id": "oqmd-1558547",
"created_at": "2022-09-04T15:55:43.492228Z",
"updated_at": "2022-09-04T15:55:43.492252Z",
"structure_string": "Sm2 Dy2 Y2 Se4 N2 O2\n1.0\n7.783414 -1.964381 0.000000\n7.783414 1.964381 0.000000\n-1.391079 0.000000 9.715615\nDy N O Se Sm Y\n2 2 2 4 2 2\ndirect\n0.393482 0.393482 0.056133 Dy\n0.606518 0.606518 0.943867 Dy\n0.906046 0.906046 0.186389 N\n0.093954 0.093954 0.813611 N\n0.538021 0.538021 0.135918 O\n0.461979 0.461979 0.864082 O\n0.214080 0.214080 0.145911 Se\n0.626258 0.626258 0.466058 Se\n0.373742 0.373742 0.533942 Se\n0.785920 0.785920 0.854089 Se\n0.805971 0.805971 0.327219 Sm\n0.194029 0.194029 0.672781 Sm\n0.048492 0.048492 0.254616 Y\n0.951508 0.951508 0.745384 Y\n",
"nsites": 14,
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"formula_full": "Sm2 Dy2 Y2 Se4 N2 O2",
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{
"id": "oqmd-1491356",
"created_at": "2022-09-04T15:53:24.793424Z",
"updated_at": "2022-09-04T15:53:24.793450Z",
"structure_string": "Pr2 Nd2 C1 I2 Br1 Cl2\n1.0\n9.131959 -2.006596 0.000000\n9.131959 2.006596 0.000000\n-1.725840 0.000000 8.321188\nBr C Cl I Nd Pr\n1 1 2 2 2 2\ndirect\n0.500000 0.500000 0.500000 Br\n0.500000 0.500000 0.000000 C\n0.832205 0.832205 0.161399 Cl\n0.167795 0.167795 0.838601 Cl\n0.169856 0.169856 0.357921 I\n0.830144 0.830144 0.642079 I\n0.996046 0.996046 0.203165 Nd\n0.003954 0.003954 0.796835 Nd\n0.642104 0.642104 0.066097 Pr\n0.357896 0.357896 0.933903 Pr\n",
"nsites": 10,
"nelements": 6,
"elements": [
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],
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"density": 5.373976422008045,
"density_atomic": 0.03279146162786301,
"volume": 304.95743414813103,
"volume_molar": 18.36496594248476,
"formula_full": "Pr2 Nd2 C1 I2 Br1 Cl2",
"formula_reduced": "Pr2Nd2CI2BrCl2",
"formula_anonymous": "ABC2D2E2F2",
"formation_energy": -1.5414677166010713,
"spacegroup": 12
},
{
"id": "oqmd-1491348",
"created_at": "2022-09-04T15:53:24.720931Z",
"updated_at": "2022-09-04T15:53:24.720964Z",
"structure_string": "Pr2 Y2 C1 I2 Br2 Cl1\n1.0\n9.253967 -1.954234 0.000000\n9.253967 1.954234 0.000000\n-1.683169 0.000000 8.071688\nBr C Cl I Pr Y\n2 1 1 2 2 2\ndirect\n0.835877 0.835877 0.192420 Br\n0.164123 0.164123 0.807580 Br\n0.500000 0.500000 0.000000 C\n0.500000 0.500000 0.500000 Cl\n0.162546 0.162546 0.368461 I\n0.837454 0.837454 0.631539 I\n0.639889 0.639889 0.066726 Pr\n0.360111 0.360111 0.933274 Pr\n0.997969 0.997969 0.202512 Y\n0.002031 0.002031 0.797488 Y\n",
"nsites": 10,
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"elements": [
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],
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"density_atomic": 0.034253198115675315,
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"volume_molar": 17.581251069353673,
"formula_full": "Pr2 Y2 C1 I2 Br2 Cl1",
"formula_reduced": "Pr2Y2CI2Br2Cl",
"formula_anonymous": "ABC2D2E2F2",
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"spacegroup": 12
},
{
"id": "oqmd-1558557",
"created_at": "2022-09-04T15:55:43.562356Z",
"updated_at": "2022-09-04T15:55:43.562378Z",
"structure_string": "Sm2 Y2 Er2 Se4 N2 O2\n1.0\n7.770121 -1.963438 0.000000\n7.770121 1.963438 0.000000\n-1.011439 0.000000 9.570443\nEr N O Se Sm Y\n2 2 2 4 2 2\ndirect\n0.200914 0.200914 0.178245 Er\n0.799086 0.799086 0.821755 Er\n0.101162 0.101162 0.314295 N\n0.898838 0.898838 0.685705 N\n0.465327 0.465327 0.358979 O\n0.534673 0.534673 0.641021 O\n0.369578 0.369578 0.016040 Se\n0.788286 0.788286 0.348858 Se\n0.211714 0.211714 0.651142 Se\n0.630422 0.630422 0.983960 Se\n0.958754 0.958754 0.231360 Sm\n0.041246 0.041246 0.768640 Sm\n0.608738 0.608738 0.445457 Y\n0.391262 0.391262 0.554543 Y\n",
"nsites": 14,
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"elements": [
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],
"chemical_system": "Er-N-O-Se-Sm-Y",
"density": 6.760644629203078,
"density_atomic": 0.04794253843757517,
"volume": 292.0162439506424,
"volume_molar": 12.56116375198048,
"formula_full": "Sm2 Y2 Er2 Se4 N2 O2",
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"formula_anonymous": "ABCDEF2",
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"spacegroup": 12
},
{
"id": "oqmd-1558424",
"created_at": "2022-09-04T15:55:43.566514Z",
"updated_at": "2022-09-04T15:55:43.566544Z",
"structure_string": "Tb2 Gd2 Ho2 Se4 N2 O2\n1.0\n7.765481 -1.954540 0.000000\n7.765481 1.954540 0.000000\n-1.219924 0.000000 9.616398\nGd Ho N O Se Tb\n2 2 2 2 4 2\ndirect\n0.955519 0.955519 0.237181 Gd\n0.044481 0.044481 0.762819 Gd\n0.197189 0.197189 0.175028 Ho\n0.802811 0.802811 0.824972 Ho\n0.098127 0.098127 0.311093 N\n0.901873 0.901873 0.688907 N\n0.464084 0.464084 0.360675 O\n0.535916 0.535916 0.639325 O\n0.370144 0.370144 0.023846 Se\n0.786743 0.786743 0.348387 Se\n0.213257 0.213257 0.651613 Se\n0.629856 0.629856 0.976154 Se\n0.608717 0.608717 0.444734 Tb\n0.391283 0.391283 0.555266 Tb\n",
"nsites": 14,
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"elements": [
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"O",
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],
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"density_atomic": 0.047959283514201215,
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"spacegroup": 12
},
{
"id": "oqmd-1557956",
"created_at": "2022-09-04T15:55:38.798132Z",
"updated_at": "2022-09-04T15:55:38.798155Z",
"structure_string": "Tb2 Ho4 Se2 S2 N2 O2\n1.0\n7.705015 -1.920191 0.000000\n7.705015 1.920191 0.000000\n-1.432567 0.000000 9.402761\nHo N O S Se Tb\n4 2 2 2 2 2\ndirect\n0.194225 0.194225 0.167406 Ho\n0.606852 0.606852 0.441300 Ho\n0.393148 0.393148 0.558700 Ho\n0.805775 0.805775 0.832594 Ho\n0.094795 0.094795 0.303727 N\n0.905205 0.905205 0.696273 N\n0.461832 0.461832 0.360489 O\n0.538168 0.538168 0.639511 O\n0.365734 0.365734 0.028015 S\n0.634266 0.634266 0.971985 S\n0.785418 0.785418 0.349824 Se\n0.214582 0.214582 0.650176 Se\n0.949832 0.949832 0.232457 Tb\n0.050168 0.050168 0.767543 Tb\n",
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},
{
"id": "oqmd-1558456",
"created_at": "2022-09-04T15:55:43.637323Z",
"updated_at": "2022-09-04T15:55:43.637353Z",
"structure_string": "Gd2 Dy2 Er2 Se4 N2 O2\n1.0\n7.733688 -1.949512 0.000000\n7.733688 1.949512 0.000000\n-1.141767 0.000000 9.583876\nDy Er Gd N O Se\n2 2 2 2 2 4\ndirect\n0.197963 0.197963 0.176641 Dy\n0.802037 0.802037 0.823359 Dy\n0.607107 0.607107 0.444454 Er\n0.392893 0.392893 0.555546 Er\n0.955564 0.955564 0.239072 Gd\n0.044436 0.044436 0.760928 Gd\n0.097965 0.097965 0.315618 N\n0.902035 0.902035 0.684382 N\n0.464109 0.464109 0.363598 O\n0.535891 0.535891 0.636402 O\n0.371143 0.371143 0.024293 Se\n0.786921 0.786921 0.351936 Se\n0.213079 0.213079 0.648064 Se\n0.628857 0.628857 0.975707 Se\n",
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"formula_full": "Gd2 Dy2 Er2 Se4 N2 O2",
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},
{
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"created_at": "2022-09-04T15:55:43.650469Z",
"updated_at": "2022-09-04T15:55:43.650497Z",
"structure_string": "Sm2 Gd2 Ho2 Se4 N2 O2\n1.0\n7.783817 -1.974028 0.000000\n7.783817 1.974028 0.000000\n-1.109241 0.000000 9.652407\nGd Ho N O Se Sm\n2 2 2 2 4 2\ndirect\n0.199162 0.199162 0.178294 Gd\n0.800838 0.800838 0.821706 Gd\n0.606681 0.606681 0.445419 Ho\n0.393319 0.393319 0.554581 Ho\n0.098594 0.098594 0.317613 N\n0.901406 0.901406 0.682387 N\n0.464679 0.464679 0.362932 O\n0.535321 0.535321 0.637068 O\n0.371540 0.371540 0.020964 Se\n0.787513 0.787513 0.354148 Se\n0.212487 0.212487 0.645852 Se\n0.628460 0.628460 0.979036 Se\n0.955880 0.955880 0.236055 Sm\n0.044120 0.044120 0.763945 Sm\n",
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},
{
"id": "oqmd-1558613",
"created_at": "2022-09-04T15:55:43.622017Z",
"updated_at": "2022-09-04T15:55:43.622028Z",
"structure_string": "Tb2 Sm2 Y2 Se4 N2 O2\n1.0\n7.797980 -1.971984 0.000000\n7.797980 1.971984 0.000000\n-1.108940 0.000000 9.633801\nN O Se Sm Tb Y\n2 2 4 2 2 2\ndirect\n0.099049 0.099049 0.315364 N\n0.900951 0.900951 0.684636 N\n0.463955 0.463955 0.360815 O\n0.536045 0.536045 0.639185 O\n0.370365 0.370365 0.020486 Se\n0.787288 0.787288 0.352076 Se\n0.212712 0.212712 0.647924 Se\n0.629635 0.629635 0.979514 Se\n0.956014 0.956014 0.235108 Sm\n0.043986 0.043986 0.764892 Sm\n0.199244 0.199244 0.177382 Tb\n0.800756 0.800756 0.822618 Tb\n0.607899 0.607899 0.445358 Y\n0.392101 0.392101 0.554642 Y\n",
"nsites": 14,
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},
{
"id": "oqmd-1557920",
"created_at": "2022-09-04T15:55:38.731465Z",
"updated_at": "2022-09-04T15:55:38.731477Z",
"structure_string": "Tb2 Nd2 Tm2 S4 N2 O2\n1.0\n7.593663 -1.934816 0.000000\n7.593663 1.934816 0.000000\n-1.203379 0.000000 9.376843\nN Nd O S Tb Tm\n2 2 2 4 2 2\ndirect\n0.896398 0.896398 0.189258 N\n0.103602 0.103602 0.810742 N\n0.045307 0.045307 0.277384 Nd\n0.954693 0.954693 0.722616 Nd\n0.535683 0.535683 0.141419 O\n0.464317 0.464317 0.858581 O\n0.212690 0.212690 0.156728 S\n0.636892 0.636892 0.487140 S\n0.363108 0.363108 0.512860 S\n0.787310 0.787310 0.843272 S\n0.386927 0.386927 0.052493 Tb\n0.613073 0.613073 0.947507 Tb\n0.795153 0.795153 0.323962 Tm\n0.204847 0.204847 0.676038 Tm\n",
"nsites": 14,
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"elements": [
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"Tm"
],
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"density_atomic": 0.05081014165965324,
"volume": 275.5355435491133,
"volume_molar": 11.852241625970501,
"formula_full": "Tb2 Nd2 Tm2 S4 N2 O2",
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},
{
"id": "oqmd-1488223",
"created_at": "2022-09-04T15:53:04.652197Z",
"updated_at": "2022-09-04T15:53:04.652236Z",
"structure_string": "Cs2 Rb2 Si2 Se2 S2 O2\n1.0\n7.092304 0.000000 0.000000\n3.076704 6.405807 0.000000\n3.114206 -1.123107 7.612981\nCs O Rb S Se Si\n2 2 2 2 2 2\ndirect\n0.829059 0.941574 0.344688 Cs\n0.170941 0.058426 0.655312 Cs\n0.506269 0.806157 0.269031 O\n0.493731 0.193843 0.730969 O\n0.288257 0.256968 0.115851 Rb\n0.711743 0.743032 0.884149 Rb\n0.770091 0.328955 0.084186 S\n0.229909 0.671045 0.915814 S\n0.250299 0.524612 0.491120 Se\n0.749701 0.475388 0.508880 Se\n0.572324 0.566259 0.301616 Si\n0.427676 0.433741 0.698384 Si\n",
"nsites": 12,
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"elements": [
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],
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"volume": 345.8724245221326,
"volume_molar": 17.357436878956317,
"formula_full": "Cs2 Rb2 Si2 Se2 S2 O2",
"formula_reduced": "CsRbSiSeSO",
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}
]
}