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{
"id": "jvasp-119017",
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"structure_string": "Tm4 Si4 Pd8\n1.0\n5.493869 0.000000 0.000000\n0.000000 6.979837 0.000000\n-0.000000 0.000000 7.240334\nTm Si Pd\n4 4 8\ndirect\n0.358675 0.750000 0.026999 Tm\n0.141325 0.750000 0.526999 Tm\n0.641325 0.250000 0.973000 Tm\n0.858675 0.250000 0.473000 Tm\n0.641426 0.750000 0.379504 Si\n0.858575 0.750000 0.879504 Si\n0.358575 0.250000 0.620496 Si\n0.141426 0.250000 0.120496 Si\n0.908099 0.550650 0.181105 Pd\n0.591901 0.949351 0.681105 Pd\n0.091901 0.050649 0.818894 Pd\n0.408099 0.449351 0.318894 Pd\n0.091901 0.449351 0.818894 Pd\n0.408099 0.050649 0.318894 Pd\n0.908099 0.949351 0.181105 Pd\n0.591901 0.550650 0.681105 Pd\n",
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{
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{
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"structure_string": "Tl4 Cl12\n1.0\n5.739173 -0.000000 0.000000\n0.000000 7.019576 0.000000\n-0.000000 -0.000000 10.693298\nTl Cl\n4 12\ndirect\n-0.135415 0.750000 0.188262 Tl\n0.635415 0.750000 0.688262 Tl\n0.135415 0.250000 0.811739 Tl\n0.364585 0.250000 0.311738 Tl\n0.004048 0.750000 -0.026782 Cl\n0.495952 0.750000 0.473218 Cl\n-0.004048 0.250000 0.026782 Cl\n0.504048 0.250000 0.526782 Cl\n-0.012409 0.010311 0.344057 Cl\n0.512409 0.489689 0.844057 Cl\n0.012409 0.510311 0.655943 Cl\n0.487590 -0.010311 0.155943 Cl\n0.012409 -0.010311 0.655943 Cl\n0.487590 0.510311 0.155943 Cl\n-0.012409 0.489689 0.344057 Cl\n0.512409 0.010311 0.844057 Cl\n",
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{
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"created_at": "2022-09-04T14:38:49.569575Z",
"updated_at": "2022-09-04T14:38:49.569591Z",
"structure_string": "Na4 B4 H16\n1.0\n4.242907 0.000000 0.000000\n0.000000 6.974131 0.000000\n-0.000000 0.000000 7.336502\nNa B H\n4 4 16\ndirect\n0.250000 0.251048 0.520191 Na\n0.250000 0.248952 0.020191 Na\n0.750001 0.748952 0.479809 Na\n0.750001 0.751048 0.979809 Na\n0.250000 0.942020 0.766858 B\n0.250000 0.557979 0.266858 B\n0.750001 0.057979 0.233142 B\n0.750001 0.442020 0.733142 B\n0.513751 -0.031764 0.191432 H\n0.986250 0.531763 0.691432 H\n0.986250 -0.031764 0.191432 H\n0.513751 0.531763 0.691432 H\n0.486250 0.031764 0.808568 H\n0.013751 0.468236 0.308568 H\n0.250000 0.916380 0.600638 H\n0.750001 0.286587 0.657516 H\n0.750001 0.083620 0.399362 H\n0.750001 0.416380 0.899362 H\n0.486250 0.468236 0.308568 H\n0.750001 0.213412 0.157517 H\n0.250000 0.713412 0.342483 H\n0.250000 0.786587 0.842483 H\n0.250000 0.583620 0.100638 H\n0.013751 0.031764 0.808568 H\n",
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{
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"updated_at": "2022-09-04T14:38:49.502175Z",
"structure_string": "Ba4 Sr4 Si16\n1.0\n6.595534 0.000000 0.000000\n0.000000 8.975864 0.000000\n-0.000000 0.000000 11.281808\nBa Sr Si\n4 4 16\ndirect\n0.250000 0.020044 0.311960 Ba\n0.250000 0.520044 0.188040 Ba\n0.750000 0.979955 0.688040 Ba\n0.750000 0.479955 0.811960 Ba\n0.250000 0.850330 0.905909 Sr\n0.250000 0.350331 0.594091 Sr\n0.750000 0.149669 0.094091 Sr\n0.750000 0.649669 0.405909 Sr\n0.566886 0.313379 0.353791 Si\n0.933113 0.813379 0.146209 Si\n0.933113 0.313379 0.353791 Si\n0.566886 0.813379 0.146209 Si\n0.433113 0.686621 0.646209 Si\n0.066886 0.186621 0.853792 Si\n0.750000 0.087789 0.404080 Si\n0.750000 0.302714 0.539220 Si\n0.250000 0.912210 0.595920 Si\n0.250000 0.412211 0.904080 Si\n0.433113 0.186621 0.853792 Si\n0.750000 0.802714 0.960780 Si\n0.250000 0.697286 0.460780 Si\n0.250000 0.197286 0.039220 Si\n0.750000 0.587789 0.095920 Si\n0.066886 0.686621 0.646209 Si\n",
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{
"id": "jvasp-117232",
"created_at": "2022-09-04T14:38:49.494744Z",
"updated_at": "2022-09-04T14:38:49.494770Z",
"structure_string": "Pr8 Mg4 Se16\n1.0\n6.987111 -0.000000 0.000000\n0.000000 8.595615 0.000000\n0.000000 -0.000000 14.543371\nPr Mg Se\n8 4 16\ndirect\n0.500000 0.000000 -0.000000 Pr\n0.000000 0.000000 0.500000 Pr\n-0.000000 0.500000 0.500000 Pr\n0.500000 0.500000 -0.000000 Pr\n-0.014451 0.750000 0.230542 Pr\n0.014451 0.250000 0.769458 Pr\n0.485549 0.250000 0.269458 Pr\n0.514451 0.750000 0.730542 Pr\n0.588388 0.250000 0.595357 Mg\n0.411612 0.750000 0.404643 Mg\n0.088388 0.750000 0.904643 Mg\n0.911612 0.250000 0.095357 Mg\n0.726304 0.750000 0.910662 Se\n0.273696 0.250000 0.089338 Se\n0.257966 0.750000 0.568665 Se\n0.742034 0.250000 0.431335 Se\n0.757966 0.250000 0.931335 Se\n0.242034 0.750000 0.068665 Se\n0.738328 0.484515 0.171625 Se\n0.261672 0.984515 0.828375 Se\n0.238328 0.515484 0.328375 Se\n0.761671 0.484515 0.671625 Se\n0.761671 0.015484 0.671625 Se\n0.238328 0.984515 0.328375 Se\n0.773696 0.750000 0.410662 Se\n0.738328 0.015484 0.171625 Se\n0.261672 0.515484 0.828375 Se\n0.226304 0.250000 0.589338 Se\n",
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{
"id": "jvasp-117206",
"created_at": "2022-09-04T14:38:49.354189Z",
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"structure_string": "Li4 Ti4 Fe4 O16\n1.0\n2.863223 -0.000000 0.000000\n0.000000 8.857636 0.000000\n-0.000000 -0.000000 10.380829\nLi Ti Fe O\n4 4 4 16\ndirect\n0.250000 0.242648 0.642844 Li\n0.250000 0.742648 0.857156 Li\n0.749999 0.757353 0.357156 Li\n0.749999 0.257352 0.142844 Li\n0.250000 0.099311 0.394797 Ti\n0.250000 0.599311 0.105203 Ti\n0.749999 0.900689 0.605203 Ti\n0.749999 0.400689 0.894797 Ti\n0.749999 0.450816 0.389243 Fe\n0.749999 0.950816 0.110757 Fe\n0.250000 0.549184 0.610757 Fe\n0.250000 0.049184 0.889243 Fe\n0.250000 0.587260 0.430858 O\n0.250000 0.087260 0.069142 O\n0.749999 0.034983 0.282342 O\n0.749999 0.534984 0.217658 O\n0.250000 0.965017 0.717658 O\n0.250000 0.465017 0.782342 O\n0.749999 0.120617 0.526446 O\n0.250000 0.807054 0.151827 O\n0.250000 0.879383 0.473554 O\n0.250000 0.379383 0.026446 O\n0.749999 0.192947 0.848173 O\n0.749999 0.692947 0.651827 O\n0.749999 0.912740 0.930858 O\n0.250000 0.307053 0.348173 O\n0.749999 0.620617 0.973554 O\n0.749999 0.412740 0.569142 O\n",
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"created_at": "2022-09-04T14:38:48.837352Z",
"updated_at": "2022-09-04T14:38:48.837366Z",
"structure_string": "Mo4 P4 O20\n1.0\n6.459234 -0.000000 0.000000\n0.000000 7.215432 0.000000\n0.000000 -0.000000 7.329640\nMo P O\n4 4 20\ndirect\n0.250000 0.240880 0.880138 Mo\n0.750000 0.740879 0.619862 Mo\n0.250000 0.259120 0.380138 Mo\n0.750000 0.759120 0.119862 Mo\n0.250000 0.636494 0.122153 P\n0.750000 0.136494 0.377847 P\n0.250000 0.863506 0.622153 P\n0.750000 0.363506 0.877847 P\n0.250000 -0.020084 0.800174 O\n0.750000 0.687526 0.367609 O\n0.250000 0.990736 0.452251 O\n0.441891 0.738500 0.618574 O\n0.250000 0.312474 0.632391 O\n0.058109 0.738500 0.618574 O\n0.558109 0.261500 0.381426 O\n0.250000 0.509263 0.952251 O\n0.250000 0.520084 0.300174 O\n0.250000 0.187526 0.132391 O\n0.441891 0.761500 0.118574 O\n0.058109 0.761500 0.118574 O\n0.750000 0.479915 0.699826 O\n0.750000 0.490736 0.047749 O\n0.558109 0.238500 0.881426 O\n0.941891 0.238500 0.881426 O\n0.750000 0.812473 0.867609 O\n0.750000 0.009263 0.547749 O\n0.750000 0.020084 0.199826 O\n0.941891 0.261500 0.381426 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Mo",
"P",
"O"
],
"chemical_system": "Mo-O-P",
"density": 4.023149471389054,
"density_atomic": 0.08196567705124012,
"volume": 341.6064016953834,
"volume_molar": 7.347149412595362,
"formula_full": "Mo4 P4 O20",
"formula_reduced": "MoPO5",
"formula_anonymous": "ABC5",
"energy_above_hull": 3.1154584142857145,
"spacegroup": 62
}
]
}