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{
"id": "oqmd-689057",
"created_at": "2022-09-04T15:52:20.944951Z",
"updated_at": "2022-09-04T15:52:20.944979Z",
"structure_string": "Cu6 As8 H36 C16 Br6 N4 O8\n1.0\n5.972662 -8.905158 0.000000\n5.972662 8.905158 0.000000\n-2.815835 0.000000 10.490093\nAs Br C Cu H N O\n8 6 16 6 36 4 8\ndirect\n0.516228 0.820332 0.026861 As\n0.750439 0.119755 0.060794 As\n0.880245 0.249561 0.439206 As\n0.179668 0.483772 0.473139 As\n0.820332 0.516228 0.526861 As\n0.119755 0.750439 0.560794 As\n0.249561 0.880245 0.939206 As\n0.483772 0.179668 0.973139 As\n0.116128 0.202229 0.201207 Br\n0.395921 0.604079 0.250000 Br\n0.797771 0.883872 0.298793 Br\n0.202229 0.116128 0.701207 Br\n0.604079 0.395921 0.750000 Br\n0.883872 0.797771 0.798793 Br\n0.447053 0.323738 0.071041 C\n0.168922 0.816576 0.079889 C\n0.818109 0.573820 0.102083 C\n0.924349 0.527486 0.139235 C\n0.472514 0.075651 0.360765 C\n0.426180 0.181891 0.397917 C\n0.183424 0.831078 0.420111 C\n0.676262 0.552947 0.428959 C\n0.323738 0.447053 0.571041 C\n0.816576 0.168922 0.579889 C\n0.573820 0.818109 0.602083 C\n0.527486 0.924349 0.639235 C\n0.075651 0.472514 0.860765 C\n0.181891 0.426180 0.897917 C\n0.831078 0.183424 0.920111 C\n0.552947 0.676262 0.928959 C\n0.551176 0.844904 0.249620 Cu\n0.886320 0.113680 0.250000 Cu\n0.155096 0.448824 0.250380 Cu\n0.844904 0.551176 0.749620 Cu\n0.113680 0.886320 0.750000 Cu\n0.448824 0.155096 0.750380 Cu\n0.829938 0.610437 0.012964 H\n0.497109 0.421204 0.042089 H\n0.334917 0.291602 0.051060 H\n0.122035 0.703732 0.056650 H\n0.717427 0.486125 0.084998 H\n0.091171 0.858066 0.091274 H\n0.252366 0.855452 0.165124 H\n0.485704 0.334321 0.172541 H\n0.824000 0.658386 0.177048 H\n0.341614 0.176000 0.322952 H\n0.665679 0.514296 0.327459 H\n0.144548 0.747634 0.334876 H\n0.141934 0.908829 0.408726 H\n0.513875 0.282573 0.415002 H\n0.296268 0.877965 0.443350 H\n0.708398 0.665083 0.448940 H\n0.578796 0.502891 0.457911 H\n0.389563 0.170062 0.487036 H\n0.610437 0.829938 0.512964 H\n0.421204 0.497109 0.542089 H\n0.291602 0.334917 0.551060 H\n0.703732 0.122035 0.556650 H\n0.486125 0.717427 0.584998 H\n0.858066 0.091171 0.591274 H\n0.855452 0.252366 0.665124 H\n0.334321 0.485704 0.672541 H\n0.658386 0.824000 0.677048 H\n0.176000 0.341614 0.822952 H\n0.514296 0.665679 0.827459 H\n0.747634 0.144548 0.834876 H\n0.908829 0.141934 0.908726 H\n0.282573 0.513875 0.915002 H\n0.877965 0.296268 0.943350 H\n0.665083 0.708398 0.948940 H\n0.502891 0.578796 0.957911 H\n0.170062 0.389563 0.987036 H\n0.011312 0.489966 0.166389 N\n0.510034 0.988688 0.333611 N\n0.489966 0.011312 0.666389 N\n0.988688 0.510034 0.833611 N\n0.376325 0.041194 0.042231 O\n0.647919 0.220674 0.081317 O\n0.779326 0.352081 0.418683 O\n0.958806 0.623675 0.457769 O\n0.041194 0.376325 0.542231 O\n0.220674 0.647919 0.581317 O\n0.352081 0.779326 0.918683 O\n0.623675 0.958806 0.957769 O\n",
"nsites": 84,
"nelements": 7,
"elements": [
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"C",
"Cu",
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],
"chemical_system": "As-Br-C-Cu-H-N-O",
"density": 2.7865320682061108,
"density_atomic": 0.07527666746114647,
"volume": 1115.883617501479,
"volume_molar": 8.000009781395127,
"formula_full": "Cu6 As8 H36 C16 Br6 N4 O8",
"formula_reduced": "Cu3As4H18C8Br3(NO2)2",
"formula_anonymous": "A2B3C3D4E4F8G18",
"formation_energy": -0.3918404906148971,
"spacegroup": 15
},
{
"id": "oqmd-1557683",
"created_at": "2022-09-04T15:55:39.810093Z",
"updated_at": "2022-09-04T15:55:39.810115Z",
"structure_string": "Gd2 Ho2 Er2 Se2 S2 N2 O2\n1.0\n7.534518 -1.930968 0.000000\n7.534518 1.930968 0.000000\n-1.191636 0.000000 9.435501\nEr Gd Ho N O S Se\n2 2 2 2 2 2 2\ndirect\n0.204943 0.204943 0.183055 Er\n0.795057 0.795057 0.816945 Er\n0.956393 0.956393 0.234989 Gd\n0.043607 0.043607 0.765011 Gd\n0.612131 0.612131 0.448752 Ho\n0.387869 0.387869 0.551248 Ho\n0.101948 0.101948 0.317727 N\n0.898052 0.898052 0.682273 N\n0.464026 0.464026 0.360047 O\n0.535974 0.535974 0.639953 O\n0.788433 0.788433 0.348075 S\n0.211567 0.211567 0.651925 S\n0.370662 0.370662 0.016727 Se\n0.629338 0.629338 0.983273 Se\n",
"nsites": 14,
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"elements": [
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"density": 7.626377460133805,
"density_atomic": 0.05099205605678049,
"volume": 274.55256921609066,
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"formula_full": "Gd2 Ho2 Er2 Se2 S2 N2 O2",
"formula_reduced": "GdHoErSeSNO",
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"spacegroup": 12
},
{
"id": "oqmd-1557761",
"created_at": "2022-09-04T15:55:39.824137Z",
"updated_at": "2022-09-04T15:55:39.824165Z",
"structure_string": "Nd2 Dy2 Er2 Se2 S2 N2 O2\n1.0\n7.599576 -1.952340 0.000000\n7.599576 1.952340 0.000000\n-1.585464 0.000000 9.695836\nDy Er N Nd O S Se\n2 2 2 2 2 2 2\ndirect\n0.948757 0.948757 0.249843 Dy\n0.051243 0.051243 0.750157 Dy\n0.609249 0.609249 0.448112 Er\n0.390751 0.390751 0.551888 Er\n0.094693 0.094693 0.320561 N\n0.905307 0.905307 0.679439 N\n0.197940 0.197940 0.180091 Nd\n0.802060 0.802060 0.819909 Nd\n0.460335 0.460335 0.366267 O\n0.539665 0.539665 0.633733 O\n0.786600 0.786600 0.359025 S\n0.213400 0.213400 0.640975 S\n0.374668 0.374668 0.034115 Se\n0.625332 0.625332 0.965885 Se\n",
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"formula_full": "Nd2 Dy2 Er2 Se2 S2 N2 O2",
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"spacegroup": 12
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{
"id": "oqmd-1557810",
"created_at": "2022-09-04T15:55:39.901669Z",
"updated_at": "2022-09-04T15:55:39.901693Z",
"structure_string": "Nd2 Ho2 Er2 Se2 S2 N2 O2\n1.0\n7.801331 -1.928851 -0.006324\n7.801331 1.928851 -0.006324\n-1.633607 0.000000 9.554308\nEr Ho N Nd O S Se\n2 2 2 2 2 2 2\ndirect\n0.051562 0.051562 0.267549 Er\n0.948438 0.948438 0.732451 Er\n0.809502 0.809502 0.340682 Ho\n0.190498 0.190498 0.659317 Ho\n0.908240 0.908240 0.209845 N\n0.091760 0.091760 0.790155 N\n0.389732 0.389732 0.059214 Nd\n0.610269 0.610269 0.940787 Nd\n0.540142 0.540142 0.146551 O\n0.459858 0.459858 0.853449 O\n0.634635 0.634635 0.466170 S\n0.365364 0.365364 0.533829 S\n0.215391 0.215391 0.160792 Se\n0.784609 0.784609 0.839209 Se\n",
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"formula_full": "Nd2 Ho2 Er2 Se2 S2 N2 O2",
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},
{
"id": "oqmd-1557707",
"created_at": "2022-09-04T15:55:39.862624Z",
"updated_at": "2022-09-04T15:55:39.862647Z",
"structure_string": "Gd2 Ho2 Er2 Se2 S2 N2 O2\n1.0\n7.551042 -1.928853 0.000000\n7.551042 1.928853 0.000000\n-1.561543 0.000000 9.560956\nEr Gd Ho N O S Se\n2 2 2 2 2 2 2\ndirect\n0.949056 0.949056 0.246298 Er\n0.050944 0.050944 0.753702 Er\n0.197988 0.197988 0.178858 Gd\n0.802012 0.802012 0.821142 Gd\n0.610561 0.610561 0.446440 Ho\n0.389439 0.389439 0.553560 Ho\n0.095195 0.095195 0.313934 N\n0.904805 0.904805 0.686066 N\n0.460033 0.460033 0.363563 O\n0.539967 0.539967 0.636437 O\n0.785768 0.785768 0.353339 S\n0.214232 0.214232 0.646661 S\n0.371605 0.371605 0.031707 Se\n0.628395 0.628395 0.968293 Se\n",
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"elements": [
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"formula_full": "Gd2 Ho2 Er2 Se2 S2 N2 O2",
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},
{
"id": "oqmd-1557664",
"created_at": "2022-09-04T15:55:40.338430Z",
"updated_at": "2022-09-04T15:55:40.338454Z",
"structure_string": "Tb2 Nd2 Er2 Se2 S2 N2 O2\n1.0\n7.794851 -1.954256 0.000000\n7.794851 1.954256 0.000000\n-1.177423 0.000000 9.481692\nEr N Nd O S Se Tb\n2 2 2 2 2 2 2\ndirect\n0.605464 0.605464 0.442029 Er\n0.394536 0.394536 0.557971 Er\n0.097286 0.097286 0.311584 N\n0.902714 0.902714 0.688416 N\n0.951446 0.951446 0.227363 Nd\n0.048554 0.048554 0.772637 Nd\n0.463288 0.463288 0.362914 O\n0.536712 0.536712 0.637086 O\n0.364983 0.364983 0.019310 S\n0.635017 0.635017 0.980690 S\n0.785775 0.785775 0.353852 Se\n0.214225 0.214225 0.646148 Se\n0.197962 0.197962 0.172662 Tb\n0.802038 0.802038 0.827338 Tb\n",
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"formula_full": "Tb2 Nd2 Er2 Se2 S2 N2 O2",
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{
"id": "oqmd-1557754",
"created_at": "2022-09-04T15:55:40.068445Z",
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"structure_string": "Nd2 Dy2 Er2 Se2 S2 N2 O2\n1.0\n7.564812 -1.960369 0.000000\n7.564812 1.960369 0.000000\n-0.511487 0.000000 9.429800\nDy Er N Nd O S Se\n2 2 2 2 2 2 2\ndirect\n0.214514 0.214514 0.187382 Dy\n0.785486 0.785486 0.812618 Dy\n0.612725 0.612725 0.454047 Er\n0.387275 0.387275 0.545953 Er\n0.110185 0.110185 0.330463 N\n0.889815 0.889815 0.669537 N\n0.970075 0.970075 0.223831 Nd\n0.029925 0.029925 0.776169 Nd\n0.470845 0.470845 0.357393 O\n0.529155 0.529155 0.642607 O\n0.794208 0.794208 0.345966 S\n0.205792 0.205792 0.654034 S\n0.623481 0.623481 0.002784 Se\n0.376519 0.376519 0.997216 Se\n",
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},
{
"id": "oqmd-1558099",
"created_at": "2022-09-04T15:55:39.336146Z",
"updated_at": "2022-09-04T15:55:39.336156Z",
"structure_string": "Nd2 Gd2 Dy2 Se2 S2 N2 O2\n1.0\n7.695635 -1.966746 0.000000\n7.695635 1.966746 0.000000\n-1.441482 0.000000 9.700669\nDy Gd N Nd O S Se\n2 2 2 2 2 2 2\ndirect\n0.799514 0.799514 0.323339 Dy\n0.200486 0.200486 0.676661 Dy\n0.046439 0.046439 0.263502 Gd\n0.953561 0.953561 0.736498 Gd\n0.900541 0.900541 0.192557 N\n0.099459 0.099459 0.807443 N\n0.385280 0.385280 0.051496 Nd\n0.614720 0.614720 0.948504 Nd\n0.537414 0.537414 0.143889 O\n0.462586 0.462586 0.856111 O\n0.213135 0.213135 0.159878 S\n0.786865 0.786865 0.840122 S\n0.630619 0.630619 0.476749 Se\n0.369381 0.369381 0.523251 Se\n",
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"elements": [
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"formula_full": "Nd2 Gd2 Dy2 Se2 S2 N2 O2",
"formula_reduced": "NdGdDySeSNO",
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},
{
"id": "oqmd-1558193",
"created_at": "2022-09-04T15:55:39.634287Z",
"updated_at": "2022-09-04T15:55:39.634315Z",
"structure_string": "Tb2 Nd2 Ho2 Se2 S2 N2 O2\n1.0\n7.634535 -1.956543 0.000000\n7.634535 1.956543 0.000000\n-1.650273 0.000000 9.765676\nHo N Nd O S Se Tb\n2 2 2 2 2 2 2\ndirect\n0.948905 0.948905 0.251384 Ho\n0.051095 0.051095 0.748616 Ho\n0.094266 0.094266 0.317150 N\n0.905734 0.905734 0.682850 N\n0.195816 0.195816 0.176078 Nd\n0.804184 0.804184 0.823922 Nd\n0.460264 0.460264 0.364964 O\n0.539736 0.539736 0.635036 O\n0.785802 0.785802 0.353266 S\n0.214198 0.214198 0.646734 S\n0.374983 0.374983 0.037988 Se\n0.625017 0.625017 0.962012 Se\n0.610889 0.610889 0.448251 Tb\n0.389111 0.389111 0.551749 Tb\n",
"nsites": 14,
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"elements": [
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"volume": 291.7455863484315,
"volume_molar": 12.54952133642135,
"formula_full": "Tb2 Nd2 Ho2 Se2 S2 N2 O2",
"formula_reduced": "TbNdHoSeSNO",
"formula_anonymous": "ABCDEFG",
"formation_energy": -2.3474378804622305,
"spacegroup": 12
},
{
"id": "oqmd-1557662",
"created_at": "2022-09-04T15:55:39.431466Z",
"updated_at": "2022-09-04T15:55:39.431489Z",
"structure_string": "Nd2 Y2 Er2 Se2 S2 N2 O2\n1.0\n7.770730 -1.944302 0.000000\n7.770730 1.944302 0.000000\n-1.639535 0.000000 9.622599\nEr N Nd O S Se Y\n2 2 2 2 2 2 2\ndirect\n0.395778 0.395778 0.058141 Er\n0.604222 0.604222 0.941859 Er\n0.909521 0.909521 0.190095 N\n0.090479 0.090479 0.809905 N\n0.809921 0.809921 0.333940 Nd\n0.190079 0.190079 0.666060 Nd\n0.540053 0.540053 0.134515 O\n0.459947 0.459947 0.865485 O\n0.629112 0.629112 0.460623 S\n0.370888 0.370888 0.539377 S\n0.215430 0.215430 0.142384 Se\n0.784570 0.784570 0.857616 Se\n0.053913 0.053913 0.257124 Y\n0.946087 0.946087 0.742876 Y\n",
"nsites": 14,
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"elements": [
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],
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"density": 6.1841477914308705,
"density_atomic": 0.04814820598640501,
"volume": 290.768881481337,
"volume_molar": 12.507508092202633,
"formula_full": "Nd2 Y2 Er2 Se2 S2 N2 O2",
"formula_reduced": "NdYErSeSNO",
"formula_anonymous": "ABCDEFG",
"formation_energy": -2.417575904319374,
"spacegroup": 12
},
{
"id": "oqmd-1558121",
"created_at": "2022-09-04T15:55:39.396650Z",
"updated_at": "2022-09-04T15:55:39.396666Z",
"structure_string": "Tb2 Nd2 Ho2 Se2 S2 N2 O2\n1.0\n7.641112 -1.961051 0.000000\n7.641112 1.961051 0.000000\n-1.473355 0.000000 9.706875\nHo N Nd O S Se Tb\n2 2 2 2 2 2 2\ndirect\n0.609834 0.609834 0.449126 Ho\n0.390166 0.390166 0.550874 Ho\n0.096637 0.096637 0.321537 N\n0.903363 0.903363 0.678463 N\n0.199822 0.199822 0.180176 Nd\n0.800178 0.800178 0.819824 Nd\n0.462181 0.462181 0.365123 O\n0.537819 0.537819 0.634877 O\n0.787726 0.787726 0.356242 S\n0.212274 0.212274 0.643758 S\n0.375463 0.375463 0.031153 Se\n0.624537 0.624537 0.968847 Se\n0.951558 0.951558 0.247543 Tb\n0.048442 0.048442 0.752457 Tb\n",
"nsites": 14,
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"elements": [
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"density": 6.953978106407343,
"density_atomic": 0.04812526669730402,
"volume": 290.9074787690326,
"volume_molar": 12.513469894884471,
"formula_full": "Tb2 Nd2 Ho2 Se2 S2 N2 O2",
"formula_reduced": "TbNdHoSeSNO",
"formula_anonymous": "ABCDEFG",
"formation_energy": -2.345437426890802,
"spacegroup": 12
},
{
"id": "oqmd-1558090",
"created_at": "2022-09-04T15:55:39.324463Z",
"updated_at": "2022-09-04T15:55:39.324480Z",
"structure_string": "Tb2 Nd2 Dy2 Se2 S2 N2 O2\n1.0\n7.808644 -1.960693 0.000000\n7.808644 1.960693 0.000000\n-1.182763 0.000000 9.515233\nDy N Nd O S Se Tb\n2 2 2 2 2 2 2\ndirect\n0.607102 0.607102 0.443697 Dy\n0.392898 0.392898 0.556303 Dy\n0.098672 0.098672 0.310872 N\n0.901328 0.901328 0.689128 N\n0.953275 0.953275 0.226797 Nd\n0.046725 0.046725 0.773203 Nd\n0.464213 0.464213 0.360901 O\n0.535787 0.535787 0.639099 O\n0.366574 0.366574 0.018629 S\n0.633426 0.633426 0.981371 S\n0.786489 0.786489 0.349563 Se\n0.213511 0.213511 0.650437 Se\n0.197681 0.197681 0.171137 Tb\n0.802319 0.802319 0.828863 Tb\n",
"nsites": 14,
"nelements": 7,
"elements": [
"Dy",
"N",
"Nd",
"O",
"S",
"Se",
"Tb"
],
"chemical_system": "Dy-N-Nd-O-S-Se-Tb",
"density": 6.915400446071131,
"density_atomic": 0.04804999986184118,
"volume": 291.3631642092485,
"volume_molar": 12.533071336764918,
"formula_full": "Tb2 Nd2 Dy2 Se2 S2 N2 O2",
"formula_reduced": "TbNdDySeSNO",
"formula_anonymous": "ABCDEFG",
"formation_energy": -2.3276903537955653,
"spacegroup": 12
}
]
}