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{
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"structure_string": "Ba4 Mn4 S8\n1.0\n4.151679 0.000000 0.000000\n0.000000 7.065082 0.000000\n0.000000 0.000000 14.010768\nBa Mn S\n4 4 8\ndirect\n0.250000 0.715323 0.627937 Ba\n0.750000 0.284677 0.372063 Ba\n0.250000 0.215323 0.872063 Ba\n0.750000 0.784677 0.127937 Ba\n0.750000 0.230170 0.634773 Mn\n0.750000 0.730170 0.865227 Mn\n0.250000 0.769830 0.365227 Mn\n0.250000 0.269830 0.134773 Mn\n0.250000 0.527833 0.244241 S\n0.750000 0.472167 0.755760 S\n0.250000 0.027833 0.255759 S\n0.750000 0.972167 0.744241 S\n0.250000 0.755223 0.953120 S\n0.750000 0.744777 0.453120 S\n0.250000 0.255223 0.546880 S\n0.750000 0.244777 0.046880 S\n",
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"structure_string": "K4 Ag8 S6\n1.0\n4.255311 0.000000 -0.000000\n-2.127656 8.345256 -2.732010\n-0.000000 -0.014262 11.576455\nK Ag S\n4 8 6\ndirect\n0.667523 0.335047 0.838711 K\n0.814300 0.628600 0.658613 K\n0.185699 0.371400 0.341388 K\n0.332476 0.664953 0.161290 K\n0.985144 0.970289 0.120802 Ag\n0.024110 0.048221 0.632602 Ag\n0.975889 0.951780 0.367399 Ag\n0.590959 0.181918 0.086098 Ag\n0.405842 0.811685 0.488521 Ag\n0.594158 0.188316 0.511480 Ag\n0.409040 0.818083 0.913903 Ag\n0.014855 0.029712 0.879199 Ag\n0.834467 0.668936 0.383404 S\n0.466576 0.933154 0.724528 S\n0.165532 0.331064 0.616597 S\n0.851195 0.702393 0.960006 S\n0.148804 0.297608 0.039995 S\n0.533423 0.066846 0.275473 S\n",
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{
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"created_at": "2022-09-04T14:38:30.412832Z",
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"structure_string": "Ba6 Mg2 Ru4 O18\n1.0\n2.906403 -5.034038 -0.000000\n2.906403 5.034038 0.000000\n-0.000000 0.000000 14.042905\nBa Mg Ru O\n6 2 4 18\ndirect\n0.333332 0.666666 0.589061 Ba\n0.666666 0.333332 0.089061 Ba\n0.666666 0.333332 0.410938 Ba\n0.333332 0.666666 0.910938 Ba\n0.000000 0.000000 0.250000 Ba\n0.000000 0.000000 0.750000 Ba\n0.000000 0.000000 0.000000 Mg\n0.000000 0.000000 0.500000 Mg\n0.333332 0.666666 0.339624 Ru\n0.666666 0.333332 0.839623 Ru\n0.333332 0.666666 0.160376 Ru\n0.666666 0.333332 0.660376 Ru\n0.508097 0.491902 0.750000 O\n0.491902 0.508097 0.250000 O\n0.016196 0.508097 0.250000 O\n0.508097 0.016196 0.750000 O\n0.827207 0.654414 0.915058 O\n0.654414 0.827207 0.415058 O\n0.172791 0.827207 0.415058 O\n0.827207 0.172791 0.915058 O\n0.827207 0.654414 0.584941 O\n0.654414 0.827207 0.084941 O\n0.172791 0.827207 0.084941 O\n0.172792 0.345585 0.415058 O\n0.172792 0.345585 0.084941 O\n0.983803 0.491901 0.750000 O\n0.345585 0.172792 0.584941 O\n0.827207 0.172791 0.584941 O\n0.345585 0.172792 0.915058 O\n0.491901 0.983803 0.250000 O\n",
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{
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"structure_string": "Tb10 Sb2 Pt4\n1.0\n6.948752 -0.091648 -5.221729\n-1.786627 6.715767 -5.221729\n0.071420 0.091648 8.691750\nTb Sb Pt\n10 2 4\ndirect\n0.000000 0.000000 0.000000 Tb\n0.500000 0.500000 -0.000000 Tb\n0.795694 0.295695 0.812383 Tb\n0.204305 0.704306 0.187616 Tb\n0.483311 0.983312 0.187616 Tb\n0.295694 0.483312 0.500000 Tb\n0.016688 0.204306 0.500000 Tb\n0.516688 0.016688 0.812384 Tb\n0.704305 0.516688 0.500000 Tb\n0.983311 0.795695 0.500000 Tb\n0.250000 0.250000 -0.000000 Sb\n0.749999 0.750000 -0.000000 Sb\n0.139319 0.639320 0.778638 Pt\n0.860681 0.360681 0.221362 Pt\n0.639318 0.860681 0.500000 Pt\n0.360681 0.139319 0.500000 Pt\n",
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"structure_string": "Rb6 B2 As4\n1.0\n6.536916 0.010376 1.759937\n-0.218245 6.533280 1.759937\n0.005040 0.005219 9.622857\nRb B As\n6 2 4\ndirect\n0.848640 0.151361 0.750000 Rb\n0.151361 0.848640 0.250000 Rb\n0.243827 0.349306 0.982671 Rb\n0.650696 0.756173 0.517330 Rb\n0.756174 0.650695 0.017329 Rb\n0.349306 0.243827 0.482671 Rb\n0.784861 0.215140 0.250000 B\n0.215140 0.784861 0.750000 B\n0.908136 0.347106 0.357289 As\n0.652895 0.091865 0.142711 As\n0.347106 0.908136 0.857290 As\n0.091865 0.652895 0.642711 As\n",
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"created_at": "2022-09-04T14:38:14.677377Z",
"updated_at": "2022-09-04T14:38:14.677405Z",
"structure_string": "Mo2 Pb6 Cl4 O10\n1.0\n5.632647 0.000000 0.000000\n-2.816324 6.552494 -0.000000\n0.000000 0.000000 11.130250\nMo Pb Cl O\n2 6 4 10\ndirect\n0.233735 0.467470 0.250000 Mo\n0.766265 0.532530 0.750000 Mo\n0.349456 0.698911 0.532809 Pb\n0.650544 0.301089 0.032809 Pb\n0.349456 0.698911 0.967191 Pb\n0.100802 0.201604 0.750000 Pb\n0.650544 0.301089 0.467191 Pb\n0.899199 0.798395 0.250000 Pb\n0.000000 0.000000 0.000000 Cl\n0.517840 0.035680 0.750000 Cl\n0.482161 0.964319 0.250000 Cl\n0.000000 0.000000 0.500000 Cl\n0.103722 0.207444 0.250000 O\n0.037768 0.541645 0.368839 O\n0.496124 0.458354 0.631161 O\n0.962232 0.458354 0.868839 O\n0.962232 0.458354 0.631161 O\n0.896278 0.792556 0.750000 O\n0.496124 0.458354 0.868839 O\n0.037768 0.541645 0.131161 O\n0.503876 0.541645 0.368839 O\n0.503876 0.541645 0.131161 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
"Mo",
"Pb",
"Cl",
"O"
],
"chemical_system": "Cl-Mo-O-Pb",
"density": 7.0209572093805175,
"density_atomic": 0.05355482381616471,
"volume": 410.7939944965263,
"volume_molar": 11.244814810094304,
"formula_full": "Mo2 Pb6 Cl4 O10",
"formula_reduced": "MoPb3Cl2O5",
"formula_anonymous": "AB2C3D5",
"energy_above_hull": 1.935434908636364,
"spacegroup": 63
}
]
}