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{
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"structure_string": "Ba1 Sr1 Zn1 W1 O6\n1.0\n0.000000 4.082095 4.082095\n4.082095 0.000000 4.082095\n4.082095 4.082095 0.000000\nBa Sr Zn W O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Sr\n0.500000 0.500000 0.500000 Zn\n0.000000 0.000000 0.000000 W\n0.760431 0.239569 0.239569 O\n0.760431 0.760431 0.239569 O\n0.239569 0.760431 0.239569 O\n0.239569 0.239569 0.760431 O\n0.760431 0.239569 0.760431 O\n0.239569 0.760431 0.760431 O\n",
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{
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"structure_string": "Ba4 Li6 Ti19 O44\n1.0\n5.858204 0.000000 0.000000\n-0.000763 10.073673 0.000000\n-0.010106 -0.086525 14.178981\nBa Li Ti O\n4 6 19 44\ndirect\n0.749876 0.088401 0.588752 Ba\n0.757184 0.404814 0.097645 Ba\n0.245618 0.606334 0.898958 Ba\n0.254272 0.908429 0.406383 Ba\n0.990719 0.503171 0.524528 Li\n0.751604 0.390378 0.660533 Li\n0.539615 0.466864 0.511867 Li\n0.752397 0.078937 0.036773 Li\n0.271118 0.597839 0.435966 Li\n0.250104 0.924992 0.961525 Li\n0.006224 0.837199 0.169600 Ti\n0.000438 0.153515 0.826258 Ti\n0.006904 0.333553 0.335497 Ti\n0.744063 0.883274 0.826802 Ti\n0.753596 0.066287 0.332392 Ti\n0.758610 0.422968 0.847096 Ti\n0.751365 0.739396 0.000019 Ti\n0.762150 0.758415 0.507998 Ti\n0.761331 0.609798 0.330153 Ti\n0.503773 0.333629 0.330346 Ti\n0.494536 0.152117 0.822358 Ti\n0.507635 0.836825 0.172317 Ti\n0.511151 0.658787 0.671155 Ti\n0.259880 0.229729 0.512620 Ti\n0.235121 0.409080 0.677060 Ti\n0.256243 0.573321 0.169630 Ti\n0.251569 0.111334 0.165307 Ti\n0.257069 0.273582 0.000518 Ti\n0.228069 0.901255 0.662427 Ti\n0.996806 0.469939 0.757167 O\n0.002718 0.003289 0.250760 O\n0.987570 0.322563 0.916986 O\n0.001613 0.176919 0.413207 O\n0.966962 0.821970 0.916294 O\n0.980149 0.673142 0.420531 O\n0.747528 0.073405 0.896308 O\n0.755043 0.431647 0.401177 O\n0.746936 0.247186 0.761674 O\n0.753391 0.565927 0.931274 O\n0.729251 0.743060 0.748954 O\n0.749601 0.936143 0.422736 O\n0.754676 0.897543 0.087508 O\n0.756572 0.249663 0.263558 O\n0.736461 0.598713 0.578835 O\n0.760389 0.757824 0.246999 O\n0.529055 0.821821 0.919208 O\n0.544265 0.682997 0.411356 O\n0.500817 0.328758 0.912601 O\n0.506153 0.176247 0.412367 O\n0.507325 0.002814 0.250958 O\n0.508352 0.493066 0.748600 O\n0.500163 0.996921 0.748817 O\n0.504974 0.501405 0.250115 O\n0.497285 0.824518 0.583944 O\n0.502653 0.674362 0.089869 O\n0.478368 0.313239 0.589496 O\n0.471878 0.181659 0.083101 O\n0.279692 0.554309 0.594286 O\n0.257779 0.068161 0.569508 O\n0.248772 0.104803 0.910998 O\n0.246834 0.236609 0.754584 O\n0.253696 0.258408 0.254848 O\n0.261029 0.402399 0.418851 O\n0.252409 0.435832 0.070060 O\n0.264439 0.752915 0.731730 O\n0.255731 0.749380 0.239934 O\n0.257343 0.929729 0.102806 O\n0.028401 0.325018 0.586678 O\n0.035221 0.179044 0.083893 O\n0.009019 0.675942 0.087778 O\n0.999917 0.846837 0.576780 O\n0.010146 0.502769 0.251274 O\n0.000321 0.994375 0.748964 O\n",
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"formula_full": "Ba4 Li6 Ti19 O44",
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{
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"structure_string": "Dy8 Si4 Pd8\n1.0\n0.000000 0.000000 4.150343\n7.518052 0.000000 0.000000\n0.000000 13.929820 0.000000\nDy Si Pd\n8 4 8\ndirect\n0.500000 0.035142 0.374470 Dy\n0.500000 0.964858 0.625530 Dy\n0.000000 0.535142 0.125530 Dy\n0.000000 0.464858 0.874470 Dy\n0.500000 0.951890 0.130944 Dy\n0.500000 0.048110 0.869056 Dy\n0.000000 0.451890 0.369056 Dy\n0.000000 0.548110 0.630944 Dy\n0.500000 0.653619 0.471090 Si\n0.500000 0.346381 0.528910 Si\n0.000000 0.153619 0.028910 Si\n0.000000 0.846381 0.971090 Si\n0.500000 0.671207 0.281097 Pd\n0.500000 0.328793 0.718903 Pd\n0.000000 0.171207 0.218903 Pd\n0.000000 0.828793 0.781097 Pd\n0.500000 0.679504 0.986214 Pd\n0.500000 0.320496 0.013786 Pd\n0.000000 0.179504 0.513786 Pd\n0.000000 0.820496 0.486214 Pd\n",
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{
"id": "mp-1105061",
"created_at": "2022-09-04T14:40:53.718167Z",
"structure_string": "Yb3 Ga8 Ir3\n1.0\n-2.119770 4.860288 6.298204\n2.119770 -4.860288 6.298204\n2.119770 4.860288 -6.298204\nYb Ga Ir\n3 8 3\ndirect\n0.500000 0.500000 0.000000 Yb\n0.173766 0.173766 0.000000 Yb\n0.826234 0.826234 0.000000 Yb\n0.088991 0.378017 0.710975 Ga\n0.911009 0.621983 0.289025 Ga\n0.667042 0.378017 0.289025 Ga\n0.332958 0.621983 0.710975 Ga\n0.804192 0.168850 0.635341 Ga\n0.195808 0.831150 0.364659 Ga\n0.533509 0.168850 0.364659 Ga\n0.466491 0.831150 0.635341 Ga\n0.000000 0.500000 0.500000 Ir\n0.778261 0.000000 0.778261 Ir\n0.221739 0.000000 0.221739 Ir\n",
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{
"id": "mp-1104306",
"created_at": "2022-09-04T14:40:54.290545Z",
"structure_string": "Rb3 Se2 O8\n1.0\n7.852005 -3.091763 0.000000\n7.852005 3.091763 0.000000\n6.634609 0.000000 5.214877\nRb Se O\n3 2 8\ndirect\n0.000000 0.000000 0.000000 Rb\n0.796355 0.796355 0.796355 Rb\n0.203645 0.203645 0.203645 Rb\n0.590951 0.590951 0.590951 Se\n0.409049 0.409049 0.409049 Se\n0.283949 0.729353 0.283949 O\n0.283949 0.283949 0.729353 O\n0.729353 0.283949 0.283949 O\n0.716051 0.270647 0.716051 O\n0.716051 0.716051 0.270647 O\n0.270647 0.716051 0.716051 O\n0.664004 0.664004 0.664004 O\n0.335996 0.335996 0.335996 O\n",
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{
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{
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{
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"structure_string": "S1 F4\n1.0\n-2.543302 2.543302 3.381946\n2.543302 -2.543302 3.381946\n2.543302 2.543302 -3.381946\nS F\n1 4\ndirect\n0.000000 0.000000 0.000000 S\n0.679553 0.679553 0.554697 F\n0.875143 0.320447 0.000000 F\n0.320447 0.875143 0.000000 F\n0.124857 0.124857 0.445303 F\n",
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{
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{
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{
"id": "mp-1106355",
"created_at": "2022-09-04T14:40:43.832764Z",
"structure_string": "Dy12 Ni4 Sn2\n1.0\n-4.648990 4.833068 5.085232\n4.648990 -4.833068 5.085232\n4.648990 4.833068 -5.085232\nDy Ni Sn\n12 4 2\ndirect\n0.028397 0.732005 0.296391 Dy\n0.971603 0.267995 0.703609 Dy\n0.564386 0.267995 0.296391 Dy\n0.435614 0.732005 0.703609 Dy\n0.676585 0.867250 0.190665 Dy\n0.323415 0.514080 0.190665 Dy\n0.323415 0.132750 0.809335 Dy\n0.676585 0.485920 0.809335 Dy\n0.183831 0.207741 0.391572 Dy\n0.816169 0.207741 0.023909 Dy\n0.183831 0.792259 0.976091 Dy\n0.816169 0.792259 0.608428 Dy\n0.646027 0.500000 0.146027 Ni\n0.353973 0.500000 0.853973 Ni\n0.877800 0.877800 0.000000 Ni\n0.122200 0.122200 0.000000 Ni\n0.000000 0.500000 0.500000 Sn\n0.500000 0.000000 0.500000 Sn\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Dy",
"Ni",
"Sn"
],
"chemical_system": "Dy-Ni-Sn",
"density": 8.800466003756146,
"density_atomic": 0.03938403647163146,
"volume": 457.03796798394444,
"volume_molar": 15.29081653257604,
"formula_full": "Dy12 Ni4 Sn2",
"formula_reduced": "Dy6Ni2Sn",
"formula_anonymous": "AB2C6",
"energy": -93.631506,
"energy_per_atom": -5.201750333333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -93.631506,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002804,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:09.284000Z",
"spacegroup": 71
}
]
}