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{
"id": "mp-726626",
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{
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{
"id": "mp-756538",
"created_at": "2022-09-04T14:45:18.777906Z",
"structure_string": "Li6 Mn6 O16\n1.0\n2.894379 -5.013212 0.000000\n2.894379 5.013212 0.000000\n0.000000 0.000000 9.945008\nLi Mn O\n6 6 16\ndirect\n0.333333 0.666667 0.504595 Li\n0.333333 0.666667 0.889791 Li\n0.000000 0.000000 0.997376 Li\n0.000000 0.000000 0.497376 Li\n0.666667 0.333333 0.004595 Li\n0.666667 0.333333 0.389791 Li\n0.167462 0.832538 0.214053 Mn\n0.167462 0.334923 0.214053 Mn\n0.665077 0.832538 0.214053 Mn\n0.334923 0.167462 0.714053 Mn\n0.832538 0.665077 0.714053 Mn\n0.832538 0.167462 0.714053 Mn\n0.155226 0.844774 0.611725 O\n0.030774 0.515387 0.320464 O\n0.333333 0.666667 0.109103 O\n0.000000 0.000000 0.314315 O\n0.000000 0.000000 0.814315 O\n0.155226 0.310451 0.611725 O\n0.484613 0.969226 0.320464 O\n0.484613 0.515387 0.320464 O\n0.310451 0.155226 0.111725 O\n0.689549 0.844774 0.611725 O\n0.515387 0.484613 0.820464 O\n0.515387 0.030774 0.820464 O\n0.666667 0.333333 0.609103 O\n0.844774 0.689549 0.111725 O\n0.969226 0.484613 0.820464 O\n0.844774 0.155226 0.111725 O\n",
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"formula_full": "Li6 Mn6 O16",
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{
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"structure_string": "Ba6 Sn12 S18\n1.0\n13.664598 0.000000 0.000000\n0.000000 6.244770 0.000000\n0.000000 2.340724 11.855425\nBa Sn S\n6 12 18\ndirect\n0.750000 0.876517 0.474520 Ba\n0.250000 0.123483 0.525480 Ba\n0.421730 0.200659 0.128119 Ba\n0.921730 0.799341 0.871881 Ba\n0.578270 0.799341 0.871881 Ba\n0.078270 0.200659 0.128119 Ba\n0.885984 0.546532 0.227809 Sn\n0.250000 0.617252 0.208164 Sn\n0.447927 0.775411 0.447656 Sn\n0.947927 0.224589 0.552344 Sn\n0.552073 0.224589 0.552344 Sn\n0.052073 0.775411 0.447656 Sn\n0.750000 0.157380 0.099232 Sn\n0.250000 0.842620 0.900768 Sn\n0.385984 0.453468 0.772191 Sn\n0.114016 0.453468 0.772191 Sn\n0.614016 0.546532 0.227809 Sn\n0.750000 0.382748 0.791836 Sn\n0.750000 0.751589 0.070144 S\n0.250000 0.248411 0.929856 S\n0.750000 0.426241 0.378313 S\n0.250000 0.573759 0.621687 S\n0.750000 0.038830 0.717085 S\n0.250000 0.961170 0.282915 S\n0.393178 0.738558 0.051117 S\n0.893178 0.261442 0.948883 S\n0.606822 0.261442 0.948883 S\n0.106822 0.738558 0.051117 S\n0.420892 0.087156 0.709653 S\n0.920892 0.912844 0.290347 S\n0.579108 0.912844 0.290347 S\n0.079108 0.087156 0.709653 S\n0.071116 0.405365 0.386087 S\n0.928884 0.594635 0.613913 S\n0.571116 0.594635 0.613913 S\n0.428884 0.405365 0.386087 S\n",
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{
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"structure_string": "Nb2 B2\n1.0\n1.658866 -4.390412 0.000000\n1.658866 4.390412 0.000000\n0.000000 0.000000 3.182971\nNb B\n2 2\ndirect\n0.854563 0.145437 0.750000 Nb\n0.145437 0.854563 0.250000 Nb\n0.557952 0.442048 0.750000 B\n0.442048 0.557952 0.250000 B\n",
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{
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"structure_string": "Tb2 H6\n1.0\n1.851702 -3.207241 0.000000\n1.851702 3.207241 0.000000\n0.000000 0.000000 6.671070\nTb H\n2 6\ndirect\n0.333333 0.666667 0.250000 Tb\n0.666667 0.333333 0.750000 Tb\n0.000000 0.000000 0.250000 H\n0.000000 0.000000 0.750000 H\n0.333333 0.666667 0.594289 H\n0.666667 0.333333 0.405711 H\n0.666667 0.333333 0.094289 H\n0.333333 0.666667 0.905711 H\n",
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{
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"structure_string": "Ca4 Ti4 Si4 O20\n1.0\n8.772745 0.000000 0.000000\n0.000000 6.664628 0.000000\n0.000000 2.919646 6.518352\nCa Ti Si O\n4 4 4 20\ndirect\n0.921527 0.250369 0.253634 Ca\n0.578473 0.250369 0.753634 Ca\n0.421527 0.749631 0.246366 Ca\n0.078473 0.749631 0.746366 Ca\n0.252071 0.250217 0.507057 Ti\n0.747929 0.749783 0.492943 Ti\n0.247929 0.250217 0.007057 Ti\n0.752071 0.749783 0.992943 Ti\n0.069582 0.750439 0.249037 Si\n0.569582 0.249561 0.250963 Si\n0.930418 0.249561 0.750963 Si\n0.430418 0.750439 0.749037 Si\n0.463279 0.150839 0.116514 O\n0.963279 0.849161 0.383486 O\n0.536721 0.849161 0.883486 O\n0.036721 0.150839 0.616514 O\n0.036393 0.349033 0.884854 O\n0.536393 0.650967 0.615146 O\n0.963607 0.650967 0.115146 O\n0.463607 0.349033 0.384854 O\n0.313190 0.936498 0.591678 O\n0.813190 0.063502 0.908322 O\n0.686810 0.063502 0.408322 O\n0.186810 0.936498 0.091678 O\n0.319181 0.249795 0.749866 O\n0.819181 0.750205 0.750134 O\n0.680819 0.750205 0.250134 O\n0.180819 0.249795 0.249866 O\n0.313485 0.564181 0.906791 O\n0.813485 0.435819 0.593209 O\n0.686515 0.435819 0.093209 O\n0.186515 0.564181 0.406791 O\n",
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{
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{
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{
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],
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"formula_full": "Na2 Li1 Mn1 F6",
"formula_reduced": "Na2LiMnF6",
"formula_anonymous": "ABC2D6",
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"updated_at": "2021-11-28T01:37:06.920000Z",
"spacegroup": 225
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{
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"created_at": "2022-09-04T14:45:18.807913Z",
"structure_string": "Cs2 Nb8 Cl22\n1.0\n7.054546 0.000000 0.000000\n0.000000 7.163429 0.000000\n0.000000 0.000000 16.296152\nCs Nb Cl\n2 8 22\ndirect\n0.500000 0.518336 0.750000 Cs\n0.500000 0.481664 0.250000 Cs\n0.000000 0.882132 0.359067 Nb\n0.786243 0.000000 0.000000 Nb\n0.213757 0.000000 0.000000 Nb\n0.000000 0.882132 0.140933 Nb\n0.000000 0.117868 0.640933 Nb\n0.213757 0.000000 0.500000 Nb\n0.786243 0.000000 0.500000 Nb\n0.000000 0.117868 0.859067 Nb\n0.500000 0.129722 0.082729 Cl\n0.249191 0.697152 0.077053 Cl\n0.769766 0.012435 0.250000 Cl\n0.000000 0.798660 0.914155 Cl\n0.000000 0.201340 0.085845 Cl\n0.500000 0.870278 0.917271 Cl\n0.769766 0.987565 0.750000 Cl\n0.000000 0.798660 0.585845 Cl\n0.750809 0.697152 0.077053 Cl\n0.000000 0.610266 0.250000 Cl\n0.000000 0.201340 0.414155 Cl\n0.000000 0.389734 0.750000 Cl\n0.230234 0.987565 0.750000 Cl\n0.750809 0.697152 0.422947 Cl\n0.750809 0.302848 0.577053 Cl\n0.249191 0.302848 0.922947 Cl\n0.750809 0.302848 0.922947 Cl\n0.249191 0.697152 0.422947 Cl\n0.500000 0.129722 0.417271 Cl\n0.249191 0.302848 0.577053 Cl\n0.230234 0.012435 0.250000 Cl\n0.500000 0.870278 0.582729 Cl\n",
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"chemical_system": "Cl-Cs-Nb",
"density": 3.607373613799884,
"density_atomic": 0.03885750227033683,
"volume": 823.5217945140098,
"volume_molar": 15.498013017159883,
"formula_full": "Cs2 Nb8 Cl22",
"formula_reduced": "CsNb4Cl11",
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"updated_at": "2021-11-28T01:37:04.297000Z",
"spacegroup": 51
},
{
"id": "mp-19416",
"created_at": "2022-09-04T14:45:18.834082Z",
"structure_string": "Ba1 Dy2 Ni1 O5\n1.0\n3.641996 0.000000 -1.078810\n-0.748567 5.179147 -2.527116\n0.000629 0.003764 6.689104\nBa Dy Ni O\n1 2 1 5\ndirect\n0.000000 0.000000 0.000000 Ba\n0.203273 0.703272 0.406544 Dy\n0.796727 0.296727 0.593456 Dy\n0.500000 0.500000 0.000000 Ni\n0.000000 0.500000 0.000000 O\n0.350075 0.590146 0.700148 O\n0.649925 0.409855 0.299851 O\n0.649926 0.889997 0.299852 O\n0.350073 0.110003 0.700149 O\n",
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"density": 7.907309045818328,
"density_atomic": 0.0713074784704666,
"volume": 126.213970722966,
"volume_molar": 8.445314417469113,
"formula_full": "Ba1 Dy2 Ni1 O5",
"formula_reduced": "BaDy2NiO5",
"formula_anonymous": "ABC2D5",
"energy": -69.80973895,
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"energy_uncorrected": -63.83373895,
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"updated_at": "2021-11-28T01:37:01.487000Z",
"spacegroup": 71
}
]
}