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{
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{
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{
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"created_at": "2022-09-04T14:36:15.433453Z",
"updated_at": "2022-09-04T14:36:15.433472Z",
"structure_string": "Sm12 In2 Co4\n1.0\n7.982355 -0.062428 -2.877756\n-4.301912 6.891080 -2.451520\n0.135715 0.062428 8.484164\nSm In Co\n12 2 4\ndirect\n0.187381 0.510282 0.322901 Sm\n0.187381 0.864479 0.677099 Sm\n0.705321 0.264715 0.970035 Sm\n0.398600 0.214153 0.184446 Sm\n0.970293 0.785846 0.184446 Sm\n0.294680 0.264715 0.559394 Sm\n0.294679 0.735285 0.029964 Sm\n0.812619 0.135521 0.322901 Sm\n0.812620 0.489718 0.677098 Sm\n0.705321 0.735285 0.440605 Sm\n0.029707 0.214154 0.815553 Sm\n0.601400 0.785847 0.815553 Sm\n0.500000 0.000000 0.500000 In\n0.500000 0.500000 -0.000000 In\n0.000001 0.887772 0.887771 Co\n0.839993 0.500000 0.339992 Co\n0.000000 0.112229 0.112229 Co\n0.160007 0.500000 0.660007 Co\n",
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"structure_string": "Li4 P20\n1.0\n6.122341 0.000000 0.000000\n0.000000 8.060401 0.000000\n0.000000 0.000000 9.507010\nLi P\n4 20\ndirect\n0.236152 0.626653 0.635729 Li\n0.236152 0.873347 0.135729 Li\n0.736152 0.126653 0.864271 Li\n0.736152 0.373347 0.364271 Li\n0.567192 0.644985 0.446253 P\n0.780371 0.059582 0.393044 P\n0.792788 0.750298 0.606299 P\n0.567192 0.855014 0.946253 P\n0.780371 0.440418 0.893044 P\n0.792788 0.749702 0.106299 P\n0.643191 0.489313 0.111562 P\n0.643191 0.010687 0.611562 P\n0.598306 0.847572 0.290089 P\n0.280371 0.940417 0.606956 P\n0.098306 0.152428 0.709911 P\n0.292788 0.250298 0.893701 P\n0.067192 0.355014 0.553747 P\n0.292788 0.249702 0.393701 P\n0.067192 0.144985 0.053747 P\n0.280371 0.559582 0.106956 P\n0.143191 0.989313 0.388438 P\n0.143191 0.510687 0.888438 P\n0.598306 0.652428 0.790089 P\n0.098306 0.347572 0.209911 P\n",
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{
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"created_at": "2022-09-04T14:35:53.364293Z",
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"structure_string": "Ti8 Ni4 P20\n1.0\n3.354623 0.000000 0.000000\n-0.000000 11.202583 0.000000\n0.000000 0.000000 12.487996\nTi Ni P\n8 4 20\ndirect\n0.749999 0.902788 0.765879 Ti\n0.250000 0.097211 0.234121 Ti\n0.749999 0.402788 0.734121 Ti\n0.250000 0.597211 0.265879 Ti\n0.749999 0.655899 0.598370 Ti\n0.250000 0.344101 0.401630 Ti\n0.749999 0.155899 0.901630 Ti\n0.250000 0.844101 0.098370 Ti\n0.250000 0.846068 0.327323 Ni\n0.749999 0.153932 0.672677 Ni\n0.749999 0.653931 0.827324 Ni\n0.250000 0.346068 0.172677 Ni\n0.749999 0.218068 0.113692 P\n0.250000 0.437542 0.018339 P\n0.749999 0.562458 0.981661 P\n0.250000 0.823586 0.626010 P\n0.749999 0.176414 0.373991 P\n0.250000 0.323586 0.873991 P\n0.749999 0.676413 0.126010 P\n0.250000 0.781931 0.886308 P\n0.250000 0.281932 0.613692 P\n0.250000 0.567366 0.464408 P\n0.250000 0.571810 0.729160 P\n0.749999 0.428190 0.270840 P\n0.250000 0.071810 0.770840 P\n0.749999 0.928190 0.229160 P\n0.749999 0.062458 0.518339 P\n0.749999 0.432634 0.535592 P\n0.250000 0.067366 0.035592 P\n0.749999 0.932634 0.964408 P\n0.749999 0.718068 0.386308 P\n0.250000 0.937542 0.481661 P\n",
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"structure_string": "Cu4 P8 H16 O16\n1.0\n5.373505 0.000000 0.000000\n-0.000000 6.261680 0.000000\n0.000000 0.000000 13.950952\nCu P H O\n4 8 16 16\ndirect\n0.000000 0.000000 0.000000 Cu\n0.000000 0.500000 0.500000 Cu\n0.500000 0.000000 0.500000 Cu\n0.500000 0.500000 0.000000 Cu\n0.453506 0.104279 0.132159 P\n0.953505 0.395721 0.867840 P\n0.546493 0.604279 0.367841 P\n0.046494 0.895721 0.632159 P\n0.546493 0.895721 0.867840 P\n0.046494 0.604279 0.132159 P\n0.453506 0.395721 0.632159 P\n0.953505 0.104279 0.367841 P\n0.018621 0.781926 0.719158 H\n0.518621 0.718074 0.280842 H\n0.420197 0.409282 0.352895 H\n0.481378 0.218074 0.219158 H\n0.079803 0.909282 0.352895 H\n0.579802 0.590718 0.647105 H\n0.920196 0.409282 0.147105 H\n0.420197 0.090718 0.852895 H\n0.920196 0.090718 0.647105 H\n0.518621 0.781926 0.780842 H\n0.079803 0.590718 0.852895 H\n0.579802 0.909282 0.147105 H\n0.981378 0.218074 0.280842 H\n0.481378 0.281926 0.719158 H\n0.018621 0.718074 0.219158 H\n0.981378 0.281926 0.780842 H\n0.326257 0.935964 0.620726 O\n0.826256 0.564036 0.379274 O\n0.673742 0.435964 0.879274 O\n0.595001 0.284277 0.550564 O\n0.904997 0.715723 0.050564 O\n0.404998 0.784277 0.949436 O\n0.904997 0.784277 0.550564 O\n0.404998 0.715723 0.449436 O\n0.095002 0.215723 0.449436 O\n0.595001 0.215723 0.050564 O\n0.673742 0.064036 0.379274 O\n0.173743 0.435964 0.620726 O\n0.326257 0.564036 0.120726 O\n0.826256 0.935964 0.879274 O\n0.173743 0.064036 0.120726 O\n0.095002 0.284277 0.949436 O\n",
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"structure_string": "Dy8 Sn4 Au8\n1.0\n7.908904 -0.000000 0.000000\n0.000000 7.908904 0.000000\n-0.000000 -0.000000 7.504899\nDy Sn Au\n8 4 8\ndirect\n0.837679 0.162320 0.500000 Dy\n0.162320 0.837679 0.500000 Dy\n0.337679 0.337679 -0.000000 Dy\n0.662320 0.662320 -0.000000 Dy\n0.677499 0.677499 0.500000 Dy\n0.322501 0.322501 0.500000 Dy\n0.177499 0.822501 -0.000000 Dy\n0.822501 0.177499 -0.000000 Dy\n-0.000000 0.500000 0.250000 Sn\n0.500000 0.000000 0.750000 Sn\n-0.000000 0.500000 0.750000 Sn\n0.500000 0.000000 0.250000 Sn\n0.627970 0.372029 0.265645 Au\n0.372029 0.627970 0.265645 Au\n0.127970 0.127970 0.765645 Au\n0.872029 0.872029 0.765645 Au\n0.372029 0.627970 0.734355 Au\n0.627970 0.372029 0.734355 Au\n0.872029 0.872029 0.234355 Au\n0.127970 0.127970 0.234355 Au\n",
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"created_at": "2022-09-04T14:38:12.728108Z",
"updated_at": "2022-09-04T14:38:12.728124Z",
"structure_string": "Rb2 Tl1 In1 I6\n1.0\n7.555713 -0.000000 4.362293\n2.518571 7.123595 4.362293\n-0.000000 -0.000000 8.724586\nRb Tl In I\n2 1 1 6\ndirect\n0.750000 0.749999 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 Tl\n0.500000 0.500000 0.500000 In\n0.737776 0.262224 0.262224 I\n0.262224 0.262224 0.737776 I\n0.262224 0.737776 0.737776 I\n0.262224 0.737776 0.262224 I\n0.737776 0.262224 0.737776 I\n0.737776 0.737776 0.262224 I\n",
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"structure_string": "K2 Rb1 Ta1 I6\n1.0\n7.555812 -0.000000 4.362350\n2.518604 7.123688 4.362350\n-0.000000 -0.000000 8.724700\nK Rb Ta I\n2 1 1 6\ndirect\n0.749999 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 Rb\n0.000000 0.000000 0.000000 Ta\n0.771151 0.228847 0.228847 I\n0.228848 0.228848 0.771152 I\n0.228848 0.771152 0.771152 I\n0.228848 0.771153 0.228848 I\n0.771151 0.228848 0.771152 I\n0.771152 0.771152 0.228847 I\n",
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"structure_string": "Tb10 Pb6\n1.0\n9.050583 0.000000 0.000000\n-4.525292 7.838035 0.000000\n0.000000 0.000000 6.620877\nTb Pb\n10 6\ndirect\n0.666667 0.333333 0.000000 Tb\n0.333333 0.666667 0.000000 Tb\n0.333333 0.666667 0.500000 Tb\n0.666667 0.333333 0.500000 Tb\n0.763083 0.763083 0.750000 Tb\n0.236917 -0.000000 0.750000 Tb\n-0.000000 0.236917 0.750000 Tb\n0.236917 0.236917 0.250000 Tb\n0.763083 -0.000000 0.250000 Tb\n-0.000000 0.763083 0.250000 Tb\n0.394270 0.394270 0.750000 Pb\n0.605730 -0.000000 0.750000 Pb\n-0.000000 0.605730 0.750000 Pb\n0.605730 0.605730 0.250000 Pb\n0.394270 -0.000000 0.250000 Pb\n-0.000000 0.394270 0.250000 Pb\n",
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"created_at": "2022-09-04T14:37:07.125231Z",
"updated_at": "2022-09-04T14:37:07.125257Z",
"structure_string": "H16 Pd2 N4 Cl12\n1.0\n6.852939 0.000000 -0.011520\n0.000000 6.846831 0.000000\n-0.006057 0.000000 10.010517\nH Pd N Cl\n16 2 4 12\ndirect\n0.849205 0.522786 0.245341 H\n0.000000 0.000000 0.000000 H\n0.434272 0.056565 0.334174 H\n0.934273 0.443435 0.834174 H\n0.565727 0.943435 0.665826 H\n0.065728 0.556565 0.165826 H\n0.476654 0.849981 0.244379 H\n0.976654 0.650019 0.744379 H\n0.523345 0.150019 0.755621 H\n0.500000 0.500000 0.500000 H\n0.444067 0.067059 0.165112 H\n0.944066 0.432941 0.665112 H\n0.555933 0.932941 0.834889 H\n0.055933 0.567059 0.334889 H\n0.650795 0.022786 0.254659 H\n0.150794 0.477214 0.754659 H\n0.023346 0.349981 0.255621 Pd\n0.349205 0.977214 0.745341 Pd\n0.001278 0.500670 0.749604 N\n0.501279 -0.000670 0.249604 N\n-0.001279 0.499330 0.250397 N\n0.498721 0.000670 0.750397 N\n0.493219 0.495052 0.734723 Cl\n0.237007 0.719844 0.497531 Cl\n0.737007 0.780156 0.997531 Cl\n0.762993 0.280156 0.502469 Cl\n0.262993 0.219844 0.002469 Cl\n0.280407 0.236796 0.495138 Cl\n0.780407 0.263204 0.995138 Cl\n0.719592 0.763204 0.504863 Cl\n0.219592 0.736796 0.004862 Cl\n0.506781 0.504947 0.265278 Cl\n0.006780 0.995052 0.765278 Cl\n0.993219 0.004947 0.234723 Cl\n",
"nsites": 34,
"nelements": 4,
"elements": [
"H",
"Pd",
"N",
"Cl"
],
"chemical_system": "Cl-H-N-Pd",
"density": 2.5115842562145945,
"density_atomic": 0.07238629975192731,
"volume": 469.7021413792426,
"volume_molar": 8.319448266644764,
"formula_full": "H16 Pd2 N4 Cl12",
"formula_reduced": "H8Pd(NCl3)2",
"formula_anonymous": "AB2C6D8",
"energy_above_hull": 2.4092045061764704,
"spacegroup": 1
}
]
}