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{
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{
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"structure_string": "Nd2 Mn2 Cu1 Si3\n1.0\n9.169766 0.017637 0.000000\n-8.251549 3.999607 0.000000\n-0.000000 -0.000000 3.972098\nNd Mn Cu Si\n2 2 1 3\ndirect\n0.899784 0.100218 -0.000000 Nd\n0.102283 0.897719 0.500000 Nd\n0.251413 0.748588 -0.000000 Mn\n0.752552 0.247450 0.500000 Mn\n0.668273 0.331729 -0.000000 Cu\n0.537382 0.462619 -0.000000 Si\n0.463711 0.536291 0.500000 Si\n0.324611 0.675391 0.500000 Si\n",
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"volume": 146.25659206415253,
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"formula_full": "Nd2 Mn2 Cu1 Si3",
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"formula_anonymous": "AB2C2D3",
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},
{
"id": "jvasp-121343",
"created_at": "2022-09-04T14:38:53.033517Z",
"updated_at": "2022-09-04T14:38:53.033535Z",
"structure_string": "Nd1 Mn5 Cu2 O12\n1.0\n5.990933 -0.087141 -2.130637\n-2.952571 5.202970 -2.156365\n-0.025627 0.087141 6.358478\nNd Mn Cu O\n1 5 2 12\ndirect\n0.000000 0.000000 0.000000 Nd\n0.000000 0.500000 -0.000000 Mn\n0.500000 0.500000 0.499999 Mn\n-0.000000 -0.000000 0.500000 Mn\n0.500000 0.000000 -0.000000 Mn\n0.500000 0.500000 -0.000001 Mn\n0.499999 -0.000000 0.500000 Cu\n-0.000000 0.500000 0.500000 Cu\n0.127133 0.304144 0.822988 O\n0.481156 0.304145 0.177011 O\n0.821281 0.120585 0.299304 O\n0.178718 0.478023 0.299304 O\n0.821281 0.521977 0.700695 O\n0.303467 0.181400 0.484867 O\n0.696532 0.181400 0.877932 O\n0.696532 0.818600 0.515132 O\n0.872866 0.695855 0.177010 O\n0.303467 0.818600 0.122066 O\n0.178718 0.879415 0.700695 O\n0.518843 0.695855 0.822988 O\n",
"nsites": 20,
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"elements": [
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"density_atomic": 0.10103719068575245,
"volume": 197.94691305505842,
"volume_molar": 5.960320867125218,
"formula_full": "Nd1 Mn5 Cu2 O12",
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{
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"created_at": "2022-09-04T14:36:41.981312Z",
"updated_at": "2022-09-04T14:36:41.981327Z",
"structure_string": "Nd2 Mn2 As2 O2\n1.0\n3.959770 0.000000 0.000000\n0.000000 3.959770 0.000000\n0.000000 0.000000 8.731585\nNd Mn As O\n2 2 2 2\ndirect\n0.500000 0.000000 0.859769 Nd\n0.000000 0.500000 0.140232 Nd\n0.000000 0.000000 0.500000 Mn\n0.500000 0.500000 0.500000 Mn\n0.500000 0.000000 0.341999 As\n0.000000 0.500000 0.658001 As\n0.000000 0.000000 0.000000 O\n0.500000 0.500000 0.000000 O\n",
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"formula_full": "Nd2 Mn2 As2 O2",
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"formula_anonymous": "ABCD",
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"spacegroup": 129
},
{
"id": "jvasp-99563",
"created_at": "2022-09-04T14:36:40.046185Z",
"updated_at": "2022-09-04T14:36:40.046214Z",
"structure_string": "Nd2 Mn2 As2 O2\n1.0\n3.960664 -0.000000 0.000000\n0.000000 3.960664 0.000000\n-0.000000 -0.000000 8.728403\nNd Mn As O\n2 2 2 2\ndirect\n0.750000 0.750000 0.859784 Nd\n0.249999 0.249999 0.140215 Nd\n0.249999 0.750000 0.500000 Mn\n0.750000 0.249999 0.500000 Mn\n0.750000 0.750000 0.341793 As\n0.249999 0.249999 0.658207 As\n0.249999 0.750000 -0.000000 O\n0.750000 0.249999 -0.000000 O\n",
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"formula_full": "Nd2 Mn2 As2 O2",
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"spacegroup": 129
},
{
"id": "jvasp-119153",
"created_at": "2022-09-04T14:38:51.962058Z",
"updated_at": "2022-09-04T14:38:51.962077Z",
"structure_string": "Nd3 Ho1 Zr4 O14\n1.0\n6.539802 0.001553 3.770830\n2.179243 6.166029 3.770830\n0.002195 0.001553 7.549051\nNd Ho Zr O\n3 1 4 14\ndirect\n-0.000001 0.500000 0.500000 Nd\n0.500000 0.500000 0.000000 Nd\n0.500000 -0.000000 0.500000 Nd\n0.499999 0.500000 0.500000 Ho\n0.000000 0.000000 0.000000 Zr\n0.500000 -0.000000 0.000000 Zr\n-0.000000 -0.000000 0.500000 Zr\n-0.000000 0.500000 0.000000 Zr\n0.086365 0.086365 0.663667 O\n0.663880 0.663880 0.089086 O\n0.663666 0.086365 0.086365 O\n0.089085 0.663880 0.663881 O\n0.336119 0.910914 0.336120 O\n0.913634 0.336333 0.913636 O\n0.910914 0.336119 0.336120 O\n0.336119 0.336119 0.910915 O\n0.336333 0.913635 0.913635 O\n0.086365 0.663666 0.086365 O\n0.620240 0.620241 0.620241 O\n0.379759 0.379759 0.379759 O\n0.913634 0.913635 0.336334 O\n0.663880 0.089085 0.663881 O\n",
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"formula_full": "Nd3 Ho1 Zr4 O14",
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{
"id": "jvasp-12594",
"created_at": "2022-09-04T14:37:34.538092Z",
"updated_at": "2022-09-04T14:37:34.538102Z",
"structure_string": "Nd2 H4 Cl2 O4\n1.0\n0.000000 6.222024 0.039370\n3.894635 0.000000 0.000000\n0.000000 -2.648651 -6.304850\nNd H Cl O\n2 4 2 4\ndirect\n0.688442 0.250000 0.865492 Nd\n0.311558 0.750001 0.134508 Nd\n0.296490 0.750001 0.691236 H\n0.703510 0.250000 0.308764 H\n0.886166 0.750001 0.222307 H\n0.113834 0.250000 0.777693 H\n0.754424 0.750001 0.557150 Cl\n0.245575 0.250000 0.442850 Cl\n0.100716 0.250000 0.915746 O\n0.899283 0.750001 0.084254 O\n0.575883 0.250000 0.167631 O\n0.424116 0.750001 0.832369 O\n",
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],
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"volume": 152.37623369285566,
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{
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"created_at": "2022-09-04T14:37:08.976103Z",
"updated_at": "2022-09-04T14:37:08.976126Z",
"structure_string": "Nd1 H3 C3 O6\n1.0\n5.685028 -0.002777 -2.709212\n-4.291417 3.728712 -2.709212\n-0.001039 -0.002777 6.297569\nNd H C O\n1 3 3 6\ndirect\n0.136029 0.136029 0.136029 Nd\n0.281812 0.765606 0.765606 H\n0.765606 0.765606 0.281813 H\n0.765606 0.281812 0.765606 H\n0.526175 0.986252 0.526176 C\n0.986252 0.526175 0.526176 C\n0.526175 0.526175 0.986252 C\n0.851420 0.252085 0.252086 O\n0.547379 0.802080 0.547380 O\n0.547379 0.547379 0.802081 O\n0.252085 0.851420 0.252086 O\n0.252085 0.252085 0.851420 O\n0.802080 0.547379 0.547380 O\n",
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},
{
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"created_at": "2022-09-04T14:37:41.481125Z",
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"structure_string": "Nd4 Ge4 B4 O20\n1.0\n0.000000 4.993074 0.002044\n7.659790 0.000000 0.000000\n0.000000 -0.346498 -10.144827\nNd Ge B O\n4 4 4 20\ndirect\n0.005702 0.108736 0.680218 Nd\n0.994296 0.608736 0.819783 Nd\n0.994297 0.891264 0.319783 Nd\n0.005702 0.391264 0.180218 Nd\n0.473706 0.766722 0.575158 Ge\n0.526293 0.266722 0.924843 Ge\n0.526293 0.233278 0.424843 Ge\n0.473706 0.733278 0.075158 Ge\n0.454016 0.404343 0.669055 B\n0.545983 0.904343 0.830946 B\n0.454016 0.095657 0.169054 B\n0.545983 0.595657 0.330946 B\n0.704826 0.840827 0.704277 O\n0.330134 0.579800 0.650169 O\n0.669865 0.079800 0.849832 O\n0.776679 0.413129 0.972950 O\n0.223320 0.913129 0.527051 O\n0.223320 0.586871 0.027051 O\n0.776679 0.086871 0.472950 O\n0.295173 0.340827 0.795724 O\n0.704826 0.659173 0.204277 O\n0.732954 0.396037 0.689022 O\n0.335980 0.286314 0.564664 O\n0.664019 0.786314 0.935336 O\n0.664019 0.713686 0.435336 O\n0.335980 0.213686 0.064664 O\n0.330134 0.920200 0.150169 O\n0.267045 0.896037 0.810979 O\n0.267045 0.603963 0.310979 O\n0.732954 0.103963 0.189022 O\n0.295173 0.159173 0.295724 O\n0.669865 0.420200 0.349832 O\n",
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{
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"structure_string": "Nd6 Ga2 Ni2 S14\n1.0\n9.787365 0.000000 0.000000\n-4.893683 8.476107 0.000000\n-0.000000 -0.000000 6.275144\nNd Ga Ni S\n6 2 2 14\ndirect\n0.835546 0.624175 0.676272 Nd\n0.788630 0.164455 0.676272 Nd\n0.375825 0.211370 0.676272 Nd\n0.164455 0.375825 0.176273 Nd\n0.211371 0.835546 0.176273 Nd\n0.624176 0.788630 0.176273 Nd\n0.333334 0.666667 0.600784 Ga\n0.666667 0.333333 0.100784 Ga\n0.000000 0.000000 0.996953 Ni\n0.000000 0.000000 0.496953 Ni\n0.873147 0.101658 0.262457 S\n0.101658 0.228511 0.762457 S\n0.771489 0.873147 0.762457 S\n0.126854 0.898342 0.762457 S\n0.666667 0.333333 0.461341 S\n0.333334 0.666667 0.961341 S\n0.914357 0.441066 0.955781 S\n0.085644 0.558934 0.455781 S\n0.441066 0.526710 0.455781 S\n0.526710 0.085643 0.955781 S\n0.228512 0.126853 0.262457 S\n0.558935 0.473291 0.955781 S\n0.473291 0.914357 0.455781 S\n0.898343 0.771489 0.262457 S\n",
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],
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"formula_full": "Nd6 Ga2 Ni2 S14",
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},
{
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"created_at": "2022-09-04T14:37:54.140154Z",
"updated_at": "2022-09-04T14:37:54.140178Z",
"structure_string": "Nd1 Ga3 B4 O12\n1.0\n5.901085 -0.004668 -1.474353\n-1.886959 5.591262 -1.474353\n-0.003354 -0.004668 6.082476\nNd Ga B O\n1 3 4 12\ndirect\n0.000000 0.000000 0.000000 Nd\n0.448497 -0.000000 0.551504 Ga\n0.000000 0.551503 0.448497 Ga\n0.551503 0.448496 0.000000 Ga\n0.054873 0.499999 0.945128 B\n0.500000 0.499999 0.500001 B\n0.499999 0.945127 0.054873 B\n0.945127 0.054872 0.500001 B\n0.355007 0.644992 0.500001 O\n0.500000 0.355007 0.644993 O\n0.644992 0.499999 0.355008 O\n0.027803 0.625063 0.785848 O\n0.374936 0.972197 0.214153 O\n0.500000 0.090245 0.909755 O\n0.909753 0.499999 0.090246 O\n0.090246 0.909754 0.500001 O\n0.972196 0.214152 0.374937 O\n0.625063 0.785847 0.027803 O\n0.214153 0.374936 0.972198 O\n0.785847 0.027802 0.625064 O\n",
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]
}