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{
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{
"id": "jvasp-116627",
"created_at": "2022-09-04T14:38:42.563933Z",
"updated_at": "2022-09-04T14:38:42.563960Z",
"structure_string": "Ce8 S8 Cl8\n1.0\n6.837497 0.000000 0.000000\n0.000000 6.979807 0.000000\n-0.000000 -0.000000 13.432134\nCe S Cl\n8 8 8\ndirect\n0.258164 0.961781 0.901376 Ce\n0.741836 0.038219 0.098624 Ce\n0.241836 0.461781 0.098624 Ce\n0.741836 0.538219 0.401376 Ce\n0.758164 0.538219 0.901376 Ce\n0.258164 0.461781 0.598624 Ce\n0.758164 0.038219 0.598624 Ce\n0.241836 0.961781 0.401376 Ce\n0.501421 0.741880 0.027069 S\n0.498579 0.258120 0.972931 S\n-0.001421 0.241880 0.972931 S\n0.498579 0.758120 0.527069 S\n0.001421 0.758120 0.027069 S\n0.501421 0.241880 0.472931 S\n0.001421 0.258120 0.472931 S\n-0.001421 0.741880 0.527069 S\n0.136782 0.620363 0.788791 Cl\n0.863219 0.379638 0.211209 Cl\n0.363219 0.120363 0.211209 Cl\n0.863219 0.879638 0.288791 Cl\n0.636782 0.879638 0.788791 Cl\n0.136782 0.120363 0.711208 Cl\n0.636782 0.379638 0.711208 Cl\n0.363219 0.620363 0.288791 Cl\n",
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{
"id": "jvasp-112232",
"created_at": "2022-09-04T14:38:46.725487Z",
"updated_at": "2022-09-04T14:38:46.725504Z",
"structure_string": "H24 C24\n1.0\n6.629559 -0.000000 0.000000\n-0.000000 7.272486 0.000000\n0.000000 0.000000 9.200948\nH C\n24 24\ndirect\n0.014546 0.892926 0.256641 H\n0.773134 0.752299 0.582083 H\n0.726867 0.252298 0.582083 H\n0.273133 0.747702 0.417918 H\n0.273133 0.752299 0.917918 H\n0.726867 0.247702 0.082082 H\n0.773134 0.747702 0.082082 H\n0.226867 0.252298 0.917918 H\n0.243200 0.358324 0.671959 H\n0.756800 0.641677 0.328041 H\n0.743200 0.141677 0.328041 H\n0.256800 0.858324 0.671959 H\n0.226867 0.247702 0.417918 H\n0.743200 0.358324 0.828041 H\n0.756800 0.858324 0.828041 H\n0.243200 0.141677 0.171959 H\n0.014546 0.607075 0.756641 H\n0.985455 0.392926 0.243359 H\n0.514546 0.892926 0.243359 H\n0.485455 0.107074 0.756641 H\n0.485455 0.392926 0.256641 H\n0.514546 0.607075 0.743359 H\n0.985455 0.107074 0.743359 H\n0.256800 0.641677 0.171959 H\n0.635914 0.079981 0.403105 C\n0.864086 0.579981 0.403105 C\n0.135914 0.420020 0.596895 C\n0.127825 0.141209 0.953037 C\n0.627826 0.141209 0.546963 C\n0.627826 0.358791 0.046963 C\n0.372175 0.641210 0.953037 C\n0.372175 0.858791 0.453037 C\n0.364086 0.920020 0.596895 C\n0.872175 0.858791 0.046963 C\n0.364086 0.579981 0.096895 C\n0.991967 0.439422 0.355912 C\n0.864086 0.920020 0.903105 C\n0.135914 0.079981 0.096895 C\n0.008033 0.560579 0.644088 C\n0.508033 0.939422 0.355912 C\n0.491967 0.060579 0.644088 C\n0.491967 0.439422 0.144088 C\n0.508033 0.560579 0.855912 C\n0.991967 0.060579 0.855912 C\n0.008033 0.939422 0.144088 C\n0.872175 0.641210 0.546963 C\n0.635914 0.420020 0.903105 C\n0.127825 0.358791 0.453037 C\n",
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{
"id": "jvasp-120463",
"created_at": "2022-09-04T14:38:53.585182Z",
"updated_at": "2022-09-04T14:38:53.585213Z",
"structure_string": "Tm8 Br16\n1.0\n6.550157 -0.000000 0.000000\n0.000000 7.631884 0.000000\n-0.000000 -0.000000 12.730871\nTm Br\n8 16\ndirect\n0.170758 0.547274 0.904322 Tm\n0.829243 0.452726 0.095678 Tm\n0.329242 0.047274 0.095678 Tm\n0.829243 0.952725 0.404322 Tm\n0.670758 0.952725 0.904322 Tm\n0.170758 0.047274 0.595678 Tm\n0.670758 0.452726 0.595678 Tm\n0.329242 0.547274 0.404322 Tm\n0.021016 0.201697 0.954381 Br\n0.521016 0.798302 0.545619 Br\n0.978984 0.798302 0.045619 Br\n0.478984 0.201697 0.454381 Br\n0.978984 0.298302 0.454381 Br\n0.021016 0.701697 0.545619 Br\n0.206830 0.878029 0.294352 Br\n0.706830 0.621970 0.294352 Br\n0.293170 0.378029 0.705648 Br\n0.793170 0.621970 0.794352 Br\n0.521016 0.298302 0.954381 Br\n0.206830 0.378029 0.205648 Br\n0.706830 0.121971 0.205648 Br\n0.293170 0.878029 0.794352 Br\n0.793170 0.121971 0.705648 Br\n0.478984 0.701697 0.045619 Br\n",
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{
"id": "jvasp-14014",
"created_at": "2022-09-04T14:35:40.820748Z",
"updated_at": "2022-09-04T14:35:40.820769Z",
"structure_string": "Tb4 Mn4 Si4\n1.0\n4.157436 -0.000000 0.000000\n-0.000000 7.038494 0.000000\n0.000000 0.000000 7.411178\nTb Mn Si\n4 4 4\ndirect\n0.250000 0.501487 0.186388 Tb\n0.750001 0.498513 0.813613 Tb\n0.250000 0.001487 0.313612 Tb\n0.750001 0.998512 0.686388 Tb\n0.750001 0.860885 0.060272 Mn\n0.250000 0.139114 0.939728 Mn\n0.750001 0.360886 0.439728 Mn\n0.250000 0.639114 0.560272 Mn\n0.250000 0.792634 0.891915 Si\n0.750001 0.207365 0.108085 Si\n0.250000 0.292635 0.608086 Si\n0.750001 0.707365 0.391915 Si\n",
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{
"id": "jvasp-89265",
"created_at": "2022-09-04T14:35:41.013521Z",
"updated_at": "2022-09-04T14:35:41.013548Z",
"structure_string": "Fe8 Si4 O16\n1.0\n4.927782 -0.000000 0.000000\n-0.000000 6.007871 0.000000\n0.000000 0.000000 10.300966\nFe Si O\n8 4 16\ndirect\n0.000000 0.000000 0.000000 Fe\n0.000000 0.500000 0.000000 Fe\n0.500000 0.500000 0.500000 Fe\n0.015799 0.750000 0.725996 Fe\n0.515799 0.250000 0.774004 Fe\n0.984201 0.250000 0.274004 Fe\n0.484201 0.750000 0.225996 Fe\n0.500000 0.000000 0.500000 Fe\n0.569551 0.750000 0.904404 Si\n0.069551 0.250000 0.595596 Si\n0.430448 0.250000 0.095596 Si\n0.930448 0.750000 0.404404 Si\n0.262119 0.750000 0.405947 O\n0.762118 0.250000 0.094053 O\n0.215698 0.466901 0.666205 O\n0.703180 0.750000 0.053085 O\n0.203180 0.250000 0.446915 O\n0.296820 0.250000 0.946915 O\n0.796820 0.750000 0.553085 O\n0.715698 0.966901 0.833796 O\n0.215698 0.033099 0.666205 O\n0.284302 0.466901 0.166205 O\n0.784302 0.533099 0.333795 O\n0.284302 0.033099 0.166205 O\n0.784302 0.966901 0.333795 O\n0.715698 0.533099 0.833796 O\n0.237881 0.750000 0.905948 O\n0.737881 0.250000 0.594053 O\n",
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{
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"created_at": "2022-09-04T14:35:41.154025Z",
"updated_at": "2022-09-04T14:35:41.154051Z",
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{
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"updated_at": "2022-09-04T14:35:41.181247Z",
"structure_string": "Li4 Ag4 F8\n1.0\n2.881000 -0.000000 0.000000\n0.000000 4.899643 0.000000\n0.000000 0.000000 13.226560\nLi Ag F\n4 4 8\ndirect\n0.750000 0.774374 0.698981 Li\n0.750000 0.725625 0.198981 Li\n0.250000 0.274375 0.801019 Li\n0.250000 0.225625 0.301019 Li\n0.750000 0.798558 0.941682 Ag\n0.750000 0.701441 0.441682 Ag\n0.250000 0.298558 0.558318 Ag\n0.250000 0.201442 0.058318 Ag\n0.750000 0.321421 0.906527 F\n0.750000 0.382059 0.707020 F\n0.750000 0.178579 0.406527 F\n0.750000 0.117940 0.207020 F\n0.250000 0.882059 0.792980 F\n0.250000 0.821421 0.593473 F\n0.250000 0.617940 0.292980 F\n0.250000 0.678579 0.093473 F\n",
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{
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"created_at": "2022-09-04T14:35:41.207649Z",
"updated_at": "2022-09-04T14:35:41.207675Z",
"structure_string": "Ba8 Ge16\n1.0\n6.850665 -0.000000 0.000000\n0.000000 9.151330 0.000000\n0.000000 0.000000 11.686962\nBa Ge\n8 16\ndirect\n0.750000 0.985165 0.308454 Ba\n0.750000 0.485165 0.191546 Ba\n0.250000 0.514835 0.808454 Ba\n0.750000 0.155869 0.906986 Ba\n0.250000 0.844131 0.093014 Ba\n0.750000 0.655869 0.593014 Ba\n0.250000 0.344131 0.406986 Ba\n0.250000 0.014835 0.691546 Ba\n0.250000 0.694612 0.541330 Ge\n0.750000 0.305388 0.458670 Ge\n0.250000 0.194612 0.958670 Ge\n0.750000 0.805388 0.041330 Ge\n0.938040 0.307824 0.649511 Ge\n0.250000 0.426319 0.092642 Ge\n0.750000 0.573681 0.907358 Ge\n0.938040 0.807824 0.850489 Ge\n0.438040 0.192176 0.149511 Ge\n0.561961 0.307824 0.649511 Ge\n0.061961 0.692176 0.350489 Ge\n0.061961 0.192176 0.149511 Ge\n0.561961 0.807824 0.850489 Ge\n0.438040 0.692176 0.350489 Ge\n0.750000 0.073681 0.592642 Ge\n0.250000 0.926319 0.407358 Ge\n",
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{
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"structure_string": "Rb8 Pd4 I24\n1.0\n7.843872 0.000000 0.000000\n0.000000 12.306037 0.000000\n0.000000 0.000000 14.515626\nRb Pd I\n8 4 24\ndirect\n0.287652 0.007057 0.860461 Rb\n0.787652 0.492943 0.639540 Rb\n0.712348 0.507057 0.139539 Rb\n0.212348 0.992944 0.360461 Rb\n0.712348 0.992944 0.139539 Rb\n0.212348 0.507057 0.360461 Rb\n0.287652 0.492943 0.860461 Rb\n0.787652 0.007057 0.639540 Rb\n0.732724 0.750000 0.398702 Pd\n0.232724 0.750000 0.101298 Pd\n0.267276 0.250000 0.601299 Pd\n0.767276 0.250000 0.898702 Pd\n0.040616 0.250000 0.789568 I\n0.227940 0.531261 0.106261 I\n0.727940 0.968739 0.393739 I\n0.227940 0.968739 0.106261 I\n0.727940 0.531261 0.393739 I\n0.772059 0.468739 0.893739 I\n0.272060 0.031261 0.606261 I\n0.459383 0.750000 0.289568 I\n0.959383 0.750000 0.210432 I\n0.540616 0.250000 0.710432 I\n0.034815 0.750000 0.491618 I\n0.985436 0.250000 0.282738 I\n0.965185 0.250000 0.508382 I\n0.465185 0.250000 0.991618 I\n0.014563 0.750000 0.717263 I\n0.514563 0.750000 0.782738 I\n0.272060 0.468739 0.606261 I\n0.485437 0.250000 0.217262 I\n0.044700 0.750000 0.919285 I\n0.544699 0.750000 0.580715 I\n0.955300 0.250000 0.080715 I\n0.455300 0.250000 0.419285 I\n0.534815 0.750000 0.008382 I\n0.772059 0.031261 0.893739 I\n",
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{
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"structure_string": "Dy4 Ni4\n1.0\n4.208628 -0.000000 0.000000\n0.000000 5.367040 0.000000\n0.000000 0.000000 6.936440\nDy Ni\n4 4\ndirect\n0.250000 0.364965 0.680837 Dy\n0.750000 0.635035 0.319163 Dy\n0.750000 0.864965 0.819163 Dy\n0.250000 0.135035 0.180837 Dy\n0.250000 0.867033 0.538672 Ni\n0.750000 0.132967 0.461328 Ni\n0.750000 0.367033 0.961328 Ni\n0.250000 0.632967 0.038672 Ni\n",
"nsites": 8,
"nelements": 2,
"elements": [
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"Ni"
],
"chemical_system": "Dy-Ni",
"density": 9.37711509993072,
"density_atomic": 0.05105966730835477,
"volume": 156.67943842420962,
"volume_molar": 11.794320404854286,
"formula_full": "Dy4 Ni4",
"formula_reduced": "DyNi",
"formula_anonymous": "AB",
"energy_above_hull": 0.5473344499999999,
"spacegroup": 62
},
{
"id": "jvasp-87885",
"created_at": "2022-09-04T14:35:42.025051Z",
"updated_at": "2022-09-04T14:35:42.025082Z",
"structure_string": "Ba4 Ho8 O16\n1.0\n3.455065 0.000000 0.000000\n-0.000000 10.427648 0.000000\n0.000000 0.000000 12.116276\nBa Ho O\n4 8 16\ndirect\n0.250000 0.252852 0.850411 Ba\n0.749999 0.747149 0.149589 Ba\n0.250000 0.752852 0.649589 Ba\n0.749999 0.247148 0.350411 Ba\n0.250000 0.925823 0.889401 Ho\n0.250000 0.425823 0.610600 Ho\n0.749999 0.574177 0.389401 Ho\n0.749999 0.577504 0.891063 Ho\n0.250000 0.422496 0.108937 Ho\n0.749999 0.077504 0.608937 Ho\n0.250000 0.922496 0.391063 Ho\n0.749999 0.074177 0.110599 Ho\n0.250000 0.710053 0.341928 O\n0.749999 0.289947 0.658072 O\n0.250000 0.930360 0.074424 O\n0.749999 0.884748 0.517476 O\n0.250000 0.115252 0.482525 O\n0.749999 0.384748 0.982525 O\n0.250000 0.615252 0.017475 O\n0.749999 0.481814 0.217550 O\n0.250000 0.518187 0.782450 O\n0.749999 0.981814 0.282450 O\n0.250000 0.018186 0.717551 O\n0.749999 0.569641 0.574424 O\n0.250000 0.430360 0.425576 O\n0.749999 0.069640 0.925576 O\n0.749999 0.789948 0.841929 O\n0.250000 0.210053 0.158072 O\n",
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"elements": [
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],
"chemical_system": "Ba-Ho-O",
"density": 8.082455929618591,
"density_atomic": 0.06414255998159188,
"volume": 436.52763481899774,
"volume_molar": 9.388681651821004,
"formula_full": "Ba4 Ho8 O16",
"formula_reduced": "BaHo2O4",
"formula_anonymous": "AB2C4",
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"spacegroup": 62
}
]
}