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{
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{
"id": "jvasp-8182",
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"structure_string": "Al2 P2\n1.0\n1.945211 -3.369205 -0.000000\n1.945211 3.369205 0.000000\n0.000000 -0.000000 6.397962\nAl P\n2 2\ndirect\n0.333333 0.666667 0.000290 Al\n0.666667 0.333333 0.500290 Al\n0.333333 0.666667 0.374710 P\n0.666667 0.333333 0.874710 P\n",
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{
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"structure_string": "Al4 P4\n1.0\n7.762985 -0.000017 0.000003\n-0.000085 7.759811 -0.000003\n0.000002 -0.000002 4.621245\nAl P\n4 4\ndirect\n0.359780 0.640920 0.499999 Al\n0.142212 0.140929 0.499999 Al\n0.859782 0.859080 0.499999 Al\n0.642213 0.359071 0.499999 Al\n0.154758 0.845823 0.500003 P\n0.847248 0.154187 0.500001 P\n0.654757 0.654175 0.500000 P\n0.347249 0.345814 0.500003 P\n",
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{
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"structure_string": "Al1 P1\n1.0\n3.376807 0.000000 1.949600\n1.125603 3.183684 1.949600\n-0.000000 -0.000000 3.899201\nAl P\n1 1\ndirect\n0.000000 0.000000 0.000000 Al\n0.250000 0.250000 0.250000 P\n",
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{
"id": "jvasp-121234",
"created_at": "2022-09-04T14:38:54.352930Z",
"updated_at": "2022-09-04T14:38:54.352956Z",
"structure_string": "Al1 P2\n1.0\n6.340085 0.270576 -0.367805\n-2.133713 -2.866336 -1.076746\n1.831492 -2.184419 -4.291772\nAl P\n1 2\ndirect\n-0.075950 -0.250369 0.024935 Al\n0.349010 0.749425 -0.125061 P\n0.499125 0.749925 0.174950 P\n",
"nsites": 3,
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"elements": [
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"density": 2.617116994768113,
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"volume": 56.42475399404187,
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"formula_full": "Al1 P2",
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"formula_anonymous": "AB2",
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"spacegroup": 166
},
{
"id": "jvasp-98638",
"created_at": "2022-09-04T14:35:42.192579Z",
"updated_at": "2022-09-04T14:35:42.192589Z",
"structure_string": "Al4 P8 H20 O36\n1.0\n7.249898 0.000000 -2.790608\n0.000000 9.133445 0.000000\n0.007526 0.000000 9.339998\nAl P H O\n4 8 20 36\ndirect\n0.129632 0.281921 0.936020 Al\n0.870369 0.781921 0.563980 Al\n0.870369 0.718078 0.063980 Al\n0.129631 0.218078 0.436020 Al\n0.378857 0.399913 0.267222 P\n0.621144 0.600087 0.732779 P\n0.378857 0.100087 0.767222 P\n0.621143 0.899912 0.232778 P\n0.134838 0.880732 0.366689 P\n0.134838 0.619267 0.866689 P\n0.865163 0.119268 0.633311 P\n0.865162 0.380732 0.133311 P\n0.552474 0.356392 0.069757 H\n0.626406 0.296159 0.423260 H\n0.373594 0.796159 0.076740 H\n0.373594 0.703840 0.576740 H\n0.626407 0.203840 0.923260 H\n0.235070 0.621344 0.242940 H\n0.764931 0.121344 0.257060 H\n0.764931 0.378656 0.757060 H\n0.447527 0.856392 0.430243 H\n0.235070 0.878655 0.742940 H\n0.552474 0.143607 0.569757 H\n0.447527 0.643607 0.930243 H\n0.118772 0.089541 0.138783 H\n0.881229 0.910459 0.861217 H\n0.118772 0.410459 0.638783 H\n0.881229 0.589541 0.361217 H\n0.741911 0.534096 0.436288 H\n0.741911 0.965903 0.936288 H\n0.258090 0.465903 0.563713 H\n0.258090 0.034096 0.063712 H\n0.654826 0.155856 0.529085 O\n0.341950 0.137755 0.598989 O\n0.118141 0.456975 0.820034 O\n0.881860 0.956975 0.679967 O\n0.881860 0.543024 0.179967 O\n0.118141 0.043024 0.320034 O\n0.345175 0.655856 0.970916 O\n0.647027 0.067581 0.207570 O\n0.654826 0.344144 0.029084 O\n0.352974 0.932418 0.792431 O\n0.647027 0.432418 0.707570 O\n0.352974 0.567581 0.292430 O\n0.594380 0.112997 0.856195 O\n0.405621 0.612996 0.643805 O\n0.658051 0.637755 0.901011 O\n0.345175 0.844144 0.470916 O\n0.658051 0.862244 0.401011 O\n0.846424 0.602061 0.453205 O\n0.281479 0.301764 0.343080 O\n0.153576 0.102062 0.046795 O\n0.405621 0.887003 0.143805 O\n0.846425 0.897938 0.953205 O\n0.153577 0.397938 0.546796 O\n0.969470 0.348002 0.028212 O\n0.030530 0.848001 0.471788 O\n0.030530 0.651998 0.971788 O\n0.969471 0.151998 0.528212 O\n0.914500 0.219344 0.773433 O\n0.085501 0.719344 0.726568 O\n0.085500 0.780655 0.226568 O\n0.914500 0.280655 0.273432 O\n0.281479 0.198236 0.843080 O\n0.718522 0.698236 0.656920 O\n0.718522 0.801763 0.156920 O\n0.341950 0.362244 0.098989 O\n0.594380 0.387003 0.356195 O\n",
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"elements": [
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"H",
"O"
],
"chemical_system": "Al-H-O-P",
"density": 2.554884132003556,
"density_atomic": 0.10991600513442178,
"volume": 618.6542161611442,
"volume_molar": 5.478857016896878,
"formula_full": "Al4 P8 H20 O36",
"formula_reduced": "AlP2H5O9",
"formula_anonymous": "AB2C5D9",
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"spacegroup": 14
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{
"id": "jvasp-121237",
"created_at": "2022-09-04T14:38:55.308887Z",
"updated_at": "2022-09-04T14:38:55.308915Z",
"structure_string": "Al1 P3\n1.0\n6.168400 0.537795 0.556670\n0.322790 -3.804113 -0.481744\n1.733054 3.380247 -2.751629\nAl P\n1 3\ndirect\n0.909636 0.059599 0.940550 Al\n0.409472 0.562300 0.914114 P\n0.162601 0.375721 0.259673 P\n0.656689 0.745005 0.197817 P\n",
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"density": 2.5228974668545616,
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"volume": 78.9185161346334,
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"formula_full": "Al1 P3",
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"formula_anonymous": "AB3",
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"spacegroup": 5
},
{
"id": "jvasp-123550",
"created_at": "2022-09-04T14:38:54.672013Z",
"updated_at": "2022-09-04T14:38:54.672038Z",
"structure_string": "Al1 P3\n1.0\n3.319282 0.000000 -1.062875\n0.032130 3.694967 0.100340\n0.062447 0.055625 5.909387\nAl P\n1 3\ndirect\n0.401726 0.002373 0.803451 Al\n0.621106 0.044284 0.242210 P\n0.088686 0.438878 0.177370 P\n0.888484 0.514468 0.776968 P\n",
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"density_atomic": 0.0550196408701498,
"volume": 72.70131059997792,
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"formula_full": "Al1 P3",
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},
{
"id": "jvasp-106489",
"created_at": "2022-09-04T14:36:56.101486Z",
"updated_at": "2022-09-04T14:36:56.101502Z",
"structure_string": "Al2 Pb6\n1.0\n6.870603 0.000000 0.000000\n-3.435302 5.950117 0.000000\n0.000000 0.000000 5.681605\nAl Pb\n2 6\ndirect\n0.666667 0.333334 0.250000 Al\n0.333334 0.666667 0.750001 Al\n0.830536 0.169464 0.750001 Pb\n0.338928 0.169464 0.750001 Pb\n0.830536 0.661072 0.750001 Pb\n0.169465 0.830536 0.250000 Pb\n0.661072 0.830536 0.250000 Pb\n0.169464 0.338928 0.250000 Pb\n",
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"density": 9.273683682134688,
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"formula_full": "Al2 Pb6",
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{
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"created_at": "2022-09-04T14:35:58.857029Z",
"updated_at": "2022-09-04T14:35:58.857054Z",
"structure_string": "Al1 Pb3\n1.0\n4.396755 -0.186790 -3.914085\n-1.007606 4.283815 -3.914085\n0.154517 0.186790 5.884525\nAl Pb\n1 3\ndirect\n0.000000 0.000000 0.000000 Al\n0.749999 0.250000 0.500000 Pb\n0.249999 0.750001 0.500001 Pb\n0.499999 0.500001 0.000001 Pb\n",
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},
{
"id": "jvasp-19854",
"created_at": "2022-09-04T14:37:00.273278Z",
"updated_at": "2022-09-04T14:37:00.273292Z",
"structure_string": "Al1 Pd1\n1.0\n3.078511 0.000000 0.000000\n0.000000 3.078511 -0.000000\n0.000000 0.000000 3.078511\nAl Pd\n1 1\ndirect\n0.000000 0.000000 0.000000 Al\n0.500000 0.500000 0.500000 Pd\n",
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{
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"structure_string": "Al4 Pd4\n1.0\n4.908900 0.000000 -0.000000\n-0.000000 4.908900 0.000000\n0.000000 -0.000000 4.908900\nAl Pd\n4 4\ndirect\n0.844019 0.844019 0.844019 Al\n0.655981 0.155981 0.344019 Al\n0.344019 0.655981 0.155981 Al\n0.155981 0.344019 0.655981 Al\n0.148297 0.148297 0.148297 Pd\n0.351703 0.851703 0.648297 Pd\n0.648297 0.351703 0.851703 Pd\n0.851703 0.648297 0.351703 Pd\n",
"nsites": 8,
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{
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"structure_string": "Al4 Pd8\n1.0\n4.100289 0.000000 0.000000\n0.000000 5.489718 0.000000\n0.000000 0.000000 7.856624\nAl Pd\n4 8\ndirect\n0.750000 0.301414 0.605499 Al\n0.250000 0.698587 0.394501 Al\n0.750000 0.801414 0.894500 Al\n0.250000 0.198587 0.105499 Al\n0.750000 0.959124 0.210020 Pd\n0.250000 0.040877 0.789980 Pd\n0.750000 0.459124 0.289980 Pd\n0.250000 0.540877 0.710019 Pd\n0.750000 0.835061 0.566770 Pd\n0.250000 0.164939 0.433230 Pd\n0.750000 0.335061 0.933229 Pd\n0.250000 0.664939 0.066770 Pd\n",
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"formula_full": "Al4 Pd8",
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]
}