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{
"id": "jvasp-26415",
"created_at": "2022-09-04T14:37:42.276127Z",
"updated_at": "2022-09-04T14:37:42.276144Z",
"structure_string": "Pr2 Ti2 S2 O5\n1.0\n3.829217 0.000000 -0.634570\n-0.105159 3.827738 -0.634564\n0.027592 0.028379 12.037211\nPr Ti S O\n2 2 2 5\ndirect\n0.665715 0.665716 0.331431 Pr\n0.334285 0.334285 0.668570 Pr\n0.077188 0.077188 0.154377 Ti\n0.922812 0.922813 0.845624 Ti\n0.796362 0.796363 0.592725 S\n0.203638 0.203638 0.407275 S\n0.595982 0.095982 0.191963 O\n0.404018 0.904019 0.808038 O\n-0.000000 -0.000000 0.000000 O\n0.904018 0.404019 0.808037 O\n0.095981 0.595982 0.191963 O\n",
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{
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"structure_string": "Pr1 Tl2 In1 Te4\n1.0\n6.767197 0.046877 -2.083410\n-3.678699 5.680170 -2.083410\n-0.025280 -0.046877 7.080602\nPr Tl In Te\n1 2 1 4\ndirect\n0.500000 0.500000 0.000000 Pr\n0.500000 -0.000000 0.500000 Tl\n-0.000000 0.500000 0.500000 Tl\n0.000000 0.000000 0.000000 In\n0.583390 0.970060 0.000000 Te\n0.970060 0.583390 0.000000 Te\n0.029940 0.029940 0.613329 Te\n0.416611 0.416611 0.386670 Te\n",
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{
"id": "jvasp-96458",
"created_at": "2022-09-04T14:36:17.766833Z",
"updated_at": "2022-09-04T14:36:17.766864Z",
"structure_string": "Pr2 Tl2 Mo4 O16\n1.0\n6.314938 0.000000 0.000000\n-0.000000 6.314938 0.000000\n0.000000 0.000000 9.675129\nPr Tl Mo O\n2 2 4 16\ndirect\n0.250000 0.250000 0.750000 Pr\n0.750000 0.750000 0.250000 Pr\n0.250000 0.250000 0.250000 Tl\n0.750000 0.750000 0.750000 Tl\n0.250000 0.750000 0.000000 Mo\n0.750000 0.250000 0.000000 Mo\n0.250000 0.750000 0.500000 Mo\n0.750000 0.250000 0.500000 Mo\n0.941779 0.368857 0.610616 O\n0.558221 0.131143 0.610616 O\n0.368857 0.941779 0.889384 O\n0.368857 0.558221 0.610616 O\n0.058221 0.631143 0.389384 O\n0.941779 0.131143 0.889384 O\n0.131143 0.558221 0.889384 O\n0.868857 0.441779 0.110616 O\n0.058221 0.868857 0.110616 O\n0.441779 0.631143 0.110616 O\n0.868857 0.058221 0.389384 O\n0.631143 0.441779 0.389384 O\n0.631143 0.058221 0.110616 O\n0.441779 0.868857 0.389384 O\n0.558221 0.368857 0.889384 O\n0.131143 0.941779 0.610616 O\n",
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"formula_full": "Pr2 Tl2 Mo4 O16",
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"spacegroup": 126
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{
"id": "jvasp-88089",
"created_at": "2022-09-04T14:35:52.988523Z",
"updated_at": "2022-09-04T14:35:52.988560Z",
"structure_string": "Pr6 U2 Cl6 O12\n1.0\n9.466923 -0.000000 -0.000000\n-4.733461 8.198596 -0.000000\n0.000000 -0.000000 5.598371\nPr U Cl O\n6 2 6 12\ndirect\n0.092002 0.688470 0.750000 Pr\n0.907998 0.311531 0.250000 Pr\n0.403532 0.092002 0.250000 Pr\n0.311531 0.403532 0.750000 Pr\n0.688469 0.596468 0.250000 Pr\n0.596468 0.907999 0.750000 Pr\n0.333333 0.666667 0.250000 U\n0.666667 0.333333 0.750000 U\n0.058450 0.811843 0.250000 Cl\n0.246607 0.058449 0.750000 Cl\n0.941550 0.188157 0.750000 Cl\n0.753393 0.941551 0.250000 Cl\n0.811843 0.753394 0.750000 Cl\n0.188157 0.246607 0.250000 Cl\n0.151428 0.515682 0.006000 O\n0.484318 0.635746 0.006000 O\n0.515682 0.364255 0.994000 O\n0.848572 0.484319 0.505999 O\n0.484318 0.635746 0.494000 O\n0.635745 0.151428 0.994000 O\n0.635745 0.151428 0.505999 O\n0.151428 0.515682 0.494000 O\n0.364255 0.848572 0.006000 O\n0.848572 0.484319 0.994000 O\n0.515682 0.364255 0.505999 O\n0.364255 0.848572 0.494000 O\n",
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"formula_full": "Pr6 U2 Cl6 O12",
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{
"id": "jvasp-110548",
"created_at": "2022-09-04T14:38:38.809484Z",
"updated_at": "2022-09-04T14:38:38.809512Z",
"structure_string": "Pr1 Zn1 Ag1 As2\n1.0\n4.338941 -0.000000 0.000000\n-2.169471 3.757634 -0.000000\n-0.000000 0.000000 6.972483\nPr Zn Ag As\n1 1 1 2\ndirect\n0.000000 0.000000 0.986031 Pr\n0.666667 0.333333 0.373881 Zn\n0.333333 0.666666 0.640471 Ag\n0.333333 0.666666 0.248337 As\n0.666667 0.333333 0.751281 As\n",
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],
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"formula_full": "Pr1 Zn1 Ag1 As2",
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"spacegroup": 156
},
{
"id": "jvasp-110549",
"created_at": "2022-09-04T14:38:38.617715Z",
"updated_at": "2022-09-04T14:38:38.617742Z",
"structure_string": "Pr1 Zn1 Ag1 P2\n1.0\n4.201200 0.000000 -0.000000\n-2.100600 3.638347 0.000000\n-0.000000 0.000000 6.823341\nPr Zn Ag P\n1 1 1 2\ndirect\n0.000000 0.000000 0.986918 Pr\n0.666667 0.333333 0.373354 Zn\n0.333333 0.666668 0.639258 Ag\n0.333333 0.666668 0.252032 P\n0.666667 0.333333 0.748439 P\n",
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"formula_full": "Pr1 Zn1 Ag1 P2",
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"spacegroup": 156
},
{
"id": "jvasp-45671",
"created_at": "2022-09-04T14:36:34.385478Z",
"updated_at": "2022-09-04T14:36:34.385499Z",
"structure_string": "Pr2 Zn2 Bi4 O12\n1.0\n0.000000 6.508658 -0.000795\n5.703384 0.000000 0.000000\n0.000000 -0.000875 -8.557640\nPr Zn Bi O\n2 2 4 12\ndirect\n0.836843 0.036977 0.249996 Pr\n0.163158 0.536977 0.750005 Pr\n0.101457 0.527127 0.249995 Zn\n0.898544 0.027127 0.750006 Zn\n0.283634 0.008565 0.008064 Bi\n0.283628 0.008563 0.491929 Bi\n0.716373 0.508562 0.508071 Bi\n0.716367 0.508565 0.991936 Bi\n0.957023 0.810841 0.925850 O\n0.410844 0.658817 0.564937 O\n0.410846 0.658813 0.935059 O\n0.763705 0.628935 0.250005 O\n0.810080 0.350522 0.750004 O\n0.589155 0.158814 0.064941 O\n0.042976 0.310835 0.425840 O\n0.589157 0.158818 0.435064 O\n0.957025 0.810835 0.574161 O\n0.236297 0.128936 0.749995 O\n0.042978 0.310842 0.074151 O\n0.189922 0.850521 0.249997 O\n",
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"volume": 317.6713752129279,
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"formula_full": "Pr2 Zn2 Bi4 O12",
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{
"id": "jvasp-45691",
"created_at": "2022-09-04T14:36:34.844326Z",
"updated_at": "2022-09-04T14:36:34.844352Z",
"structure_string": "Pr2 Zn2 Fe4 O12\n1.0\n0.000000 5.241352 0.000073\n5.405718 0.000000 0.000000\n0.000000 -5.241010 -7.486720\nPr Zn Fe O\n2 2 4 12\ndirect\n0.759375 0.286187 0.749999 Pr\n0.759375 0.713813 0.249999 Pr\n0.230204 0.768138 0.749997 Zn\n0.230204 0.231862 0.249997 Zn\n0.001285 0.757927 0.001135 Fe\n0.499005 0.757928 0.498861 Fe\n0.001285 0.242074 0.501135 Fe\n0.499005 0.242072 -0.001139 Fe\n0.854296 0.454502 0.053523 O\n0.185549 0.988132 0.450173 O\n0.785198 0.988134 0.049822 O\n0.317599 0.227370 0.749995 O\n0.620252 0.260997 0.249998 O\n0.185549 0.011868 0.950173 O\n0.854296 0.545498 0.553523 O\n0.785198 0.011867 0.549822 O\n0.247245 0.454501 0.446472 O\n0.317599 0.772630 0.249995 O\n0.247245 0.545500 0.946472 O\n0.620252 0.739003 0.749998 O\n",
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"formula_full": "Pr2 Zn2 Fe4 O12",
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{
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"created_at": "2022-09-04T14:36:17.235041Z",
"updated_at": "2022-09-04T14:36:17.235073Z",
"structure_string": "Pr2 Zn2 P2 O2\n1.0\n3.957608 0.003619 9.977058\n1.909492 3.466483 9.977058\n0.006119 0.003619 10.733327\nPr Zn P O\n2 2 2 2\ndirect\n0.618406 0.618406 0.618406 Pr\n0.381594 0.381594 0.381594 Pr\n0.196376 0.196376 0.196376 Zn\n0.803624 0.803624 0.803624 Zn\n0.114482 0.114482 0.114482 P\n0.885519 0.885518 0.885519 P\n0.694984 0.694984 0.694984 O\n0.305016 0.305016 0.305016 O\n",
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"formula_full": "Pr2 Zn2 P2 O2",
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"spacegroup": 166
},
{
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"created_at": "2022-09-04T14:37:59.507674Z",
"updated_at": "2022-09-04T14:37:59.507710Z",
"structure_string": "Pr2 Zn2 Sb2 O2\n1.0\n4.214562 0.000000 0.000000\n0.000000 4.214562 0.000000\n0.000000 0.000000 9.598576\nPr Zn Sb O\n2 2 2 2\ndirect\n0.000000 0.500000 0.118965 Pr\n0.500000 0.000000 0.881036 Pr\n0.500000 0.500000 0.500000 Zn\n0.000000 0.000000 0.500000 Zn\n0.000000 0.500000 0.683498 Sb\n0.500000 0.000000 0.316502 Sb\n0.500000 0.500000 0.000000 O\n0.000000 0.000000 0.000000 O\n",
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"spacegroup": 129
},
{
"id": "jvasp-98073",
"created_at": "2022-09-04T14:35:59.025824Z",
"updated_at": "2022-09-04T14:35:59.025838Z",
"structure_string": "Pt4 C4 I8 O4\n1.0\n6.659706 -0.018218 -1.765702\n-1.569213 6.567447 -1.369646\n0.026379 0.151458 12.899424\nPt C I O\n4 4 8 4\ndirect\n0.811098 0.092079 0.080046 Pt\n0.188903 0.907921 0.919954 Pt\n0.512034 0.731052 0.419954 Pt\n0.487967 0.268948 0.580046 Pt\n0.702721 0.571202 0.411985 C\n0.659217 0.290736 0.088015 C\n0.340784 0.709265 0.911985 C\n0.297280 0.428799 0.588015 C\n0.771520 0.050058 0.576207 I\n0.973852 0.195313 0.923793 I\n0.339559 0.048091 0.770699 I\n0.777393 0.568859 0.729301 I\n0.228481 0.949942 0.423793 I\n0.660443 0.951909 0.229301 I\n0.222609 0.431141 0.270699 I\n0.026150 0.804688 0.076207 I\n0.566703 0.414193 0.096220 O\n0.433299 0.585808 0.903779 O\n0.182028 0.529519 0.596220 O\n0.817973 0.470482 0.403780 O\n",
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"elements": [
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],
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"density_atomic": 0.03534040344373808,
"volume": 565.9244957924716,
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"formula_full": "Pt4 C4 I8 O4",
"formula_reduced": "PtCI2O",
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},
{
"id": "jvasp-116549",
"created_at": "2022-09-04T14:38:43.874083Z",
"updated_at": "2022-09-04T14:38:43.874111Z",
"structure_string": "Pt2 N8 Cl8 O4\n1.0\n7.915230 -0.000000 0.000000\n0.000000 7.617795 0.013488\n-0.000000 -0.657092 7.833582\nPt N Cl O\n2 8 8 4\ndirect\n0.500000 0.000000 0.500000 Pt\n0.000000 0.000000 0.000000 Pt\n0.488175 0.183392 0.346476 N\n-0.011825 0.816608 0.153524 N\n0.511825 0.816608 0.653524 N\n0.011825 0.183392 0.846476 N\n0.483724 0.285880 0.253279 N\n0.983724 0.714120 0.246721 N\n0.516276 0.714120 0.746721 N\n0.016276 0.285880 0.753279 N\n0.710939 0.481031 0.009898 Cl\n0.210939 0.518968 0.490102 Cl\n0.289061 0.518968 -0.009898 Cl\n0.789061 0.481032 0.509898 Cl\n0.792146 0.022414 0.500048 Cl\n0.207855 -0.022414 0.499952 Cl\n0.292145 -0.022414 -0.000048 Cl\n0.707855 0.022414 0.000048 Cl\n0.677944 0.582598 0.382144 O\n0.322056 0.417401 0.617856 O\n0.822056 0.582598 0.882144 O\n0.177944 0.417401 0.117856 O\n",
"nsites": 22,
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"elements": [
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],
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"density_atomic": 0.04656986404427247,
"volume": 472.40850819502737,
"volume_molar": 12.931411511691218,
"formula_full": "Pt2 N8 Cl8 O4",
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}
]
}