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"structure_string": "Ba4 N8 O24\n1.0\n8.147903 -0.000000 0.000000\n-0.000000 8.147903 -0.000000\n0.000000 -0.000000 8.147903\nBa N O\n4 8 24\ndirect\n0.000000 0.500000 0.500000 Ba\n0.500000 0.500000 0.000000 Ba\n0.500000 0.000000 0.500000 Ba\n0.000000 0.000000 0.000000 Ba\n0.850187 0.149812 0.649812 N\n0.149812 0.649812 0.850187 N\n0.649812 0.649812 0.649812 N\n0.649812 0.850187 0.149812 N\n0.149812 0.850187 0.350187 N\n0.350187 0.149812 0.850187 N\n0.350187 0.350187 0.350187 N\n0.850187 0.350187 0.149812 N\n0.788848 0.022714 0.715728 O\n0.288849 0.022714 0.784272 O\n0.022714 0.784272 0.288849 O\n0.788848 0.477286 0.215728 O\n0.711151 0.522714 0.715728 O\n0.522714 0.715728 0.711151 O\n0.715728 0.711151 0.522714 O\n0.215728 0.711151 0.977286 O\n0.715728 0.788848 0.022714 O\n0.784272 0.211151 0.522714 O\n0.522714 0.784272 0.211151 O\n0.477286 0.284272 0.288849 O\n0.711151 0.977286 0.215728 O\n0.977286 0.215728 0.711151 O\n0.211151 0.522714 0.784272 O\n0.288849 0.477286 0.284272 O\n0.977286 0.284272 0.211151 O\n0.284272 0.288849 0.477286 O\n0.284272 0.211151 0.977286 O\n0.215728 0.788848 0.477286 O\n0.211151 0.977286 0.284272 O\n0.784272 0.288849 0.022714 O\n0.022714 0.715728 0.788848 O\n0.477286 0.215728 0.788848 O\n",
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"structure_string": "V4 Se18\n1.0\n8.175157 -0.044490 -0.492723\n-0.570495 8.076229 -1.318988\n-0.040718 -0.030108 8.202932\nV Se\n4 18\ndirect\n0.083841 0.135975 0.601158 V\n0.416159 0.398842 0.864025 V\n0.916159 0.864025 0.398842 V\n0.583841 0.601158 0.135975 V\n0.458537 0.707812 0.406900 Se\n0.041463 0.593100 0.292188 Se\n0.823348 0.993446 0.678604 Se\n0.676651 0.321395 0.006554 Se\n0.176651 0.006553 0.321395 Se\n0.323348 0.678604 0.993446 Se\n0.057043 0.846585 0.679759 Se\n0.442957 0.320240 0.153415 Se\n0.557043 0.679760 0.846585 Se\n0.250000 0.414642 0.585357 Se\n0.112896 0.290803 0.912137 Se\n0.387103 0.087863 0.709197 Se\n0.887103 0.709197 0.087863 Se\n0.612896 0.912137 0.290803 Se\n0.958537 0.406900 0.707812 Se\n0.541463 0.292188 0.593100 Se\n0.942957 0.153414 0.320240 Se\n0.750000 0.585357 0.414643 Se\n",
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{
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{
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"structure_string": "Pt2 S4 Cl16\n1.0\n0.000000 6.223875 -0.069933\n7.127005 0.000000 0.000000\n0.000000 -2.044794 -12.170257\nPt S Cl\n2 4 16\ndirect\n0.000000 0.500000 0.500000 Pt\n0.000000 0.000000 0.000000 Pt\n0.700369 0.788127 0.978969 S\n0.700369 0.711872 0.478969 S\n0.299630 0.211873 0.021031 S\n0.299631 0.288127 0.521031 S\n0.256872 0.664198 0.624567 Cl\n0.743128 0.164198 0.875433 Cl\n0.743128 0.335801 0.375433 Cl\n0.256872 0.835801 0.124567 Cl\n0.298098 0.159126 0.666866 Cl\n0.701902 0.659126 0.833134 Cl\n0.701902 0.840873 0.333134 Cl\n0.219452 0.074866 0.413287 Cl\n0.780548 0.574866 0.086713 Cl\n0.171579 0.894621 0.854213 Cl\n0.219452 0.425133 0.913287 Cl\n0.780548 0.925133 0.586713 Cl\n0.828421 0.105379 0.145787 Cl\n0.171579 0.605378 0.354213 Cl\n0.298098 0.340874 0.166866 Cl\n0.828421 0.394621 0.645787 Cl\n",
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"structure_string": "Pt2 S4 Cl16\n1.0\n0.000000 6.223151 -0.070219\n7.128407 0.000000 0.000000\n0.000000 -2.043965 -12.167527\nPt S Cl\n2 4 16\ndirect\n0.000000 0.500000 0.500000 Pt\n0.000000 0.000000 0.000000 Pt\n0.700360 0.788150 0.978947 S\n0.700360 0.711851 0.478947 S\n0.299640 0.211850 0.021054 S\n0.299641 0.288150 0.521054 S\n0.256904 0.664055 0.624645 Cl\n0.743097 0.164055 0.875355 Cl\n0.743097 0.335946 0.375355 Cl\n0.256903 0.835946 0.124645 Cl\n0.297928 0.159033 0.666871 Cl\n0.702073 0.659033 0.833129 Cl\n0.702073 0.840968 0.333129 Cl\n0.219484 0.075020 0.413228 Cl\n0.780516 0.575020 0.086773 Cl\n0.171698 0.894586 0.854225 Cl\n0.219485 0.424980 0.913228 Cl\n0.780516 0.924981 0.586773 Cl\n0.828303 0.105415 0.145775 Cl\n0.171698 0.605415 0.354225 Cl\n0.297928 0.340967 0.166871 Cl\n0.828303 0.394586 0.645775 Cl\n",
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"structure_string": "Pt4 I12\n1.0\n6.620346 0.000000 1.299752\n3.310173 6.060847 0.649876\n-0.056833 0.000000 13.461262\nPt I\n4 12\ndirect\n0.095058 0.809884 0.750000 Pt\n0.904942 0.190116 0.250000 Pt\n0.500000 0.500000 0.500000 Pt\n-0.000000 0.500000 0.000000 Pt\n0.802564 0.131050 0.637773 I\n0.066387 0.131050 0.862226 I\n0.197436 0.868951 0.362226 I\n0.933613 0.868951 0.137774 I\n0.855022 0.509654 0.378892 I\n0.635325 0.509654 0.121108 I\n0.144979 0.490346 0.621108 I\n0.364676 0.490346 0.878892 I\n0.259028 0.198108 0.122752 I\n0.542865 0.198108 0.377248 I\n0.740973 0.801893 0.877248 I\n0.457135 0.801893 0.622752 I\n",
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{
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"structure_string": "Hf16 Mo10 S2\n1.0\n8.383994 0.020651 0.000000\n-3.457469 7.637911 0.000000\n0.000000 0.000000 8.428715\nHf Mo S\n16 10 2\ndirect\n0.180768 0.390778 0.192458 Hf\n0.458503 0.541496 0.500000 Hf\n0.097865 0.548097 0.500000 Hf\n0.557486 0.442513 -0.000000 Hf\n0.204636 0.795363 0.809878 Hf\n0.609222 0.819231 0.807542 Hf\n0.180768 0.390778 0.807542 Hf\n0.793695 0.206305 0.695110 Hf\n0.451903 0.902134 0.500000 Hf\n0.816667 0.605690 0.704324 Hf\n0.793695 0.206305 0.304889 Hf\n0.394309 0.183333 0.295676 Hf\n0.816667 0.605690 0.295676 Hf\n0.204636 0.795363 0.190122 Hf\n0.609222 0.819231 0.192458 Hf\n0.394309 0.183333 0.704324 Hf\n0.889458 0.446093 -0.000000 Mo\n0.553907 0.110541 -0.000000 Mo\n0.111278 0.888722 0.500000 Mo\n0.779225 0.892607 0.500000 Mo\n0.107392 0.220775 0.500000 Mo\n0.895581 0.780878 -0.000000 Mo\n0.219122 0.104419 -0.000000 Mo\n0.999092 0.000908 0.753612 Mo\n0.999092 0.000908 0.246387 Mo\n0.877570 0.122429 -0.000000 Mo\n0.359354 0.640646 -0.000000 S\n0.645260 0.354739 0.500000 S\n",
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"density": 11.921733556760499,
"density_atomic": 0.05181877503283928,
"volume": 540.3446913257882,
"volume_molar": 11.621542107438026,
"formula_full": "Hf16 Mo10 S2",
"formula_reduced": "Hf8Mo5S",
"formula_anonymous": "AB5C8",
"energy_above_hull": 6.665518821428571,
"spacegroup": 38
},
{
"id": "jvasp-112305",
"created_at": "2022-09-04T14:38:26.612710Z",
"updated_at": "2022-09-04T14:38:26.612727Z",
"structure_string": "Pr8 P8 S8\n1.0\n5.559003 0.000000 0.000000\n0.000000 5.618626 0.000000\n0.000000 -0.000000 17.298772\nPr P S\n8 8 8\ndirect\n0.250000 0.482068 0.362696 Pr\n0.250000 0.982068 0.137304 Pr\n0.750000 0.517933 0.637304 Pr\n0.750000 0.017932 0.862696 Pr\n0.250000 0.018130 0.647848 Pr\n0.250000 0.518130 0.852152 Pr\n0.750000 0.981871 0.352152 Pr\n0.750000 0.481871 0.147848 Pr\n0.043465 0.802964 0.502652 P\n0.456535 0.302963 0.997348 P\n0.543465 0.197037 0.497348 P\n0.956534 0.697037 0.002652 P\n0.956534 0.197037 0.497348 P\n0.543465 0.697037 0.002652 P\n0.456535 0.802964 0.502652 P\n0.043465 0.302963 0.997348 P\n0.250000 0.483324 0.189508 S\n0.250000 0.983324 0.310492 S\n0.750000 0.516677 0.810492 S\n0.750000 0.016676 0.689508 S\n0.250000 0.014201 0.817407 S\n0.250000 0.514201 0.682592 S\n0.750000 0.985800 0.182593 S\n0.750000 0.485800 0.317407 S\n",
"nsites": 24,
"nelements": 3,
"elements": [
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"P",
"S"
],
"chemical_system": "P-Pr-S",
"density": 5.0143292379835325,
"density_atomic": 0.04441901605783946,
"volume": 540.3091317634954,
"volume_molar": 13.557573522471486,
"formula_full": "Pr8 P8 S8",
"formula_reduced": "PrPS",
"formula_anonymous": "ABC",
"energy_above_hull": 1.3754451166666668,
"spacegroup": 62
}
]
}