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"structure_string": "Dy4 Bi4 O14\n1.0\n-0.000000 5.450907 5.450907\n5.450907 0.000000 5.450907\n5.450907 5.450907 -0.000000\nDy Bi O\n4 4 14\ndirect\n0.500000 0.000000 0.500000 Dy\n0.500000 0.500000 0.000000 Dy\n0.000000 0.500000 0.500000 Dy\n0.500000 0.500000 0.500000 Dy\n0.000000 0.000000 0.000000 Bi\n0.500000 0.000000 0.000000 Bi\n0.000000 0.500000 0.000000 Bi\n0.000000 0.000000 0.500000 Bi\n0.894991 0.355010 0.894991 O\n0.625000 0.625000 0.625000 O\n0.894991 0.894991 0.355010 O\n0.355010 0.355010 0.894991 O\n0.355010 0.894991 0.355010 O\n0.644991 0.105010 0.644991 O\n0.105010 0.644991 0.105010 O\n0.105010 0.105010 0.644991 O\n0.644991 0.644991 0.105010 O\n0.105010 0.644991 0.644991 O\n0.894991 0.355010 0.355010 O\n0.644991 0.105010 0.105010 O\n0.375000 0.375000 0.375000 O\n0.355010 0.894991 0.894991 O\n",
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"updated_at": "2022-09-04T14:38:17.000263Z",
"structure_string": "Li3 Fe5 Co2 O12\n1.0\n4.969008 0.063323 -0.013631\n2.525005 4.280117 0.013631\n-0.858518 1.481257 9.389582\nLi Fe Co O\n3 5 2 12\ndirect\n0.326022 0.841296 0.993571 Li\n0.841294 0.326024 0.506429 Li\n0.921644 0.921646 0.750000 Li\n0.077771 0.077771 0.250000 Fe\n0.008713 0.518865 0.989977 Fe\n0.518863 0.008715 0.510023 Fe\n0.418542 0.418542 0.250000 Fe\n0.575684 0.575686 0.750000 Fe\n0.251016 0.251018 0.750000 Co\n0.751685 0.751685 0.250000 Co\n0.962050 0.234089 0.864739 O\n0.605311 0.854764 0.864287 O\n0.782526 0.045748 0.362668 O\n0.465993 0.714494 0.357994 O\n0.234088 0.962051 0.635261 O\n0.126897 0.362884 0.356823 O\n0.045747 0.782526 0.137332 O\n0.291295 0.533108 0.863897 O\n0.362883 0.126898 0.143177 O\n0.714494 0.465994 0.142006 O\n0.533107 0.291297 0.636103 O\n0.854762 0.605313 0.635713 O\n",
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{
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"updated_at": "2022-09-04T14:38:16.841076Z",
"structure_string": "Sm6 Ir2 O14\n1.0\n6.548543 -0.018083 0.000000\n-2.345814 6.113991 -0.000000\n0.000000 -0.000000 7.484413\nSm Ir O\n6 2 14\ndirect\n0.525969 0.079508 0.250000 Sm\n0.474032 0.920493 0.750000 Sm\n0.079508 0.525969 0.250000 Sm\n0.920493 0.474032 0.750000 Sm\n0.000000 0.000000 0.500000 Sm\n0.000000 0.000000 0.000000 Sm\n0.500000 0.500000 0.500000 Ir\n0.500000 0.500000 0.000000 Ir\n0.437019 0.182454 0.539741 O\n0.562981 0.817546 0.039742 O\n0.817546 0.562981 0.039742 O\n0.590764 0.590764 0.750000 O\n0.437019 0.182454 0.960258 O\n0.817546 0.562981 0.460258 O\n0.182454 0.437019 0.960258 O\n0.157705 0.893424 0.250000 O\n0.842295 0.106576 0.750000 O\n0.893424 0.157705 0.250000 O\n0.106576 0.842295 0.750000 O\n0.409236 0.409236 0.250000 O\n0.562981 0.817546 0.460258 O\n0.182454 0.437019 0.539741 O\n",
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"structure_string": "Lu4 V4 O14\n1.0\n6.071406 -0.000000 3.505328\n2.023802 5.724176 3.505328\n-0.000000 -0.000000 7.010655\nLu V O\n4 4 14\ndirect\n0.000000 0.000000 0.000000 Lu\n0.499999 0.000000 -0.000000 Lu\n0.000001 0.499999 1.000000 Lu\n0.000000 0.000000 0.500000 Lu\n0.500000 0.499999 0.500001 V\n0.500000 0.499999 0.000001 V\n0.000001 0.499999 0.500000 V\n0.499999 0.000000 0.500000 V\n0.582499 0.167502 0.582498 O\n0.167501 0.582498 0.167502 O\n0.167502 0.167502 0.582498 O\n0.875000 0.875002 0.875000 O\n0.417503 0.417503 0.832498 O\n0.832498 0.417503 0.417502 O\n0.417502 0.832499 0.417502 O\n0.832498 0.417503 0.832498 O\n0.417502 0.832499 0.832498 O\n0.582499 0.582498 0.167502 O\n0.832499 0.832499 0.417501 O\n0.125001 0.124999 0.124999 O\n0.582499 0.167502 0.167502 O\n0.167501 0.582498 0.582498 O\n",
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"structure_string": "Nd2 Ti4 Cd2 O12 F2\n1.0\n6.254675 0.162243 3.692904\n2.184977 6.180049 3.784492\n0.070812 0.162243 7.263158\nNd Ti Cd O F\n2 4 2 12 2\ndirect\n0.000000 0.000000 0.000000 Nd\n0.000000 0.500000 -0.000000 Nd\n0.000000 0.500000 0.500000 Ti\n0.500000 0.500000 -0.000000 Ti\n0.500000 -0.000000 0.500000 Ti\n0.500000 0.500000 0.500000 Ti\n-0.000000 -0.000000 0.500000 Cd\n0.500000 -0.000000 -0.000000 Cd\n0.824372 0.819970 0.419315 O\n0.832659 0.417340 0.832660 O\n0.419315 0.819970 0.824373 O\n0.824372 0.436341 0.419316 O\n0.409276 0.840724 0.409275 O\n0.419315 0.436341 0.824373 O\n0.175628 0.563659 0.580685 O\n0.590724 0.159275 0.590725 O\n0.580684 0.180029 0.175628 O\n0.175627 0.180029 0.580685 O\n0.167341 0.582660 0.167340 O\n0.580684 0.563659 0.175627 O\n0.122785 0.127215 0.122785 F\n0.877214 0.872785 0.877215 F\n",
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{
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"created_at": "2022-09-04T14:38:09.552311Z",
"updated_at": "2022-09-04T14:38:09.552330Z",
"structure_string": "Na4 B4 Se14\n1.0\n6.388181 0.000000 2.040320\n2.820555 7.354564 2.189687\n-0.018086 0.040392 11.077386\nNa B Se\n4 4 14\ndirect\n0.672848 0.181807 0.034883 Na\n0.889537 0.318192 0.465118 Na\n0.327153 0.818192 0.965118 Na\n0.110463 0.681807 0.534883 Na\n0.835748 0.614180 0.150239 B\n0.600168 0.885819 0.349761 B\n0.164253 0.385819 0.849761 B\n0.399833 0.114180 0.650240 B\n0.913278 0.901236 0.275406 Se\n0.089920 0.598763 0.224595 Se\n0.630282 0.854165 0.669610 Se\n0.154057 0.645834 0.830391 Se\n0.369718 0.145834 0.330391 Se\n0.845944 0.354165 0.169609 Se\n0.197986 0.218352 0.022373 Se\n0.802014 0.781647 0.977628 Se\n0.438710 0.281648 0.477628 Se\n0.910080 0.401236 0.775406 Se\n0.482422 0.250000 0.750000 Se\n0.517578 0.749999 0.250000 Se\n0.561290 0.718351 0.522373 Se\n0.086723 0.098763 0.724595 Se\n",
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"created_at": "2022-09-04T14:38:27.327042Z",
"updated_at": "2022-09-04T14:38:27.327063Z",
"structure_string": "Li3 Fe7 O12\n1.0\n4.908449 0.037548 0.460280\n-2.606419 4.159431 0.460280\n-0.039777 -0.072519 9.558598\nLi Fe O\n3 7 12\ndirect\n0.676731 0.838797 0.243574 Li\n0.161202 0.323269 0.756426 Li\n0.078630 0.921370 0.000000 Li\n0.922943 0.077058 0.500000 Fe\n0.002357 0.516504 0.236228 Fe\n0.746534 0.253467 -0.000000 Fe\n0.483496 0.997643 0.763772 Fe\n0.582096 0.417904 0.500000 Fe\n0.425976 0.574024 -0.000000 Fe\n0.244348 0.755651 0.500000 Fe\n0.036057 0.224866 0.113945 O\n0.394821 0.864342 0.112120 O\n0.533345 0.715404 0.608156 O\n0.220281 0.050295 0.615262 O\n0.775133 0.963943 0.886055 O\n0.873071 0.362799 0.608020 O\n0.706513 0.534791 0.115828 O\n0.949705 0.779719 0.384739 O\n0.637202 0.126929 0.391980 O\n0.284595 0.466654 0.391844 O\n0.465208 0.293487 0.884172 O\n0.135657 0.605179 0.887880 O\n",
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"structure_string": "Ba2 Mn4 O16\n1.0\n6.850737 -0.032384 -1.661147\n-3.635366 5.806700 -1.661147\n0.014064 0.025256 8.292629\nBa Mn O\n2 4 16\ndirect\n0.875000 0.125001 0.250000 Ba\n0.124999 0.875001 0.750000 Ba\n0.572030 0.427970 0.250000 Mn\n0.177970 0.822030 0.250000 Mn\n0.427970 0.572031 0.750000 Mn\n0.822030 0.177971 0.750000 Mn\n0.936385 0.131849 0.919825 O\n0.212022 0.516560 0.580174 O\n0.649985 0.640368 0.698770 O\n0.941598 0.451217 0.801230 O\n0.359632 0.350015 0.801230 O\n0.131848 0.936385 0.419825 O\n0.058402 0.548785 0.198770 O\n0.640368 0.649986 0.198770 O\n0.451215 0.941598 0.301229 O\n0.483440 0.787978 0.919825 O\n0.868152 0.063616 0.580174 O\n0.787977 0.483442 0.419825 O\n0.063615 0.868152 0.080174 O\n0.516559 0.212023 0.080174 O\n0.350014 0.359633 0.301230 O\n0.548785 0.058403 0.698770 O\n",
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"created_at": "2022-09-04T14:38:16.511390Z",
"updated_at": "2022-09-04T14:38:16.511409Z",
"structure_string": "Ba3 Si6 N4 O9\n1.0\n3.654241 -6.329331 0.000000\n3.654241 6.329331 -0.000000\n0.000000 -0.000000 6.838524\nBa Si N O\n3 6 4 9\ndirect\n0.333333 0.666667 0.690989 Ba\n0.000000 0.000000 0.557118 Ba\n0.666667 0.333333 0.748311 Ba\n0.926992 0.378098 0.256657 Si\n0.213534 0.253143 0.043941 Si\n0.746857 0.960391 0.043941 Si\n0.039609 0.786466 0.043941 Si\n0.451106 0.073008 0.256657 Si\n0.621902 0.548894 0.256657 Si\n0.868854 0.575194 0.192895 N\n0.706339 0.131146 0.192895 N\n0.424806 0.293661 0.192895 N\n0.000000 0.000000 0.094666 N\n0.118718 0.411432 0.102669 O\n0.292714 0.881282 0.102669 O\n0.280068 0.287498 0.815846 O\n0.712501 0.992570 0.815846 O\n0.390838 0.013827 0.483586 O\n0.007430 0.719931 0.815846 O\n0.986173 0.377012 0.483586 O\n0.622987 0.609161 0.483586 O\n0.588568 0.707286 0.102669 O\n",
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{
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"structure_string": "Li12 Cu2 O8\n1.0\n0.000115 0.000550 4.553017\n-6.564680 0.131855 0.000167\n-0.132034 -6.564699 0.000861\nLi Cu O\n12 2 8\ndirect\n0.749995 0.967417 0.467414 Li\n0.249993 0.031614 0.531609 Li\n0.804612 0.249524 0.249523 Li\n0.304614 0.249527 0.249519 Li\n0.249956 0.467423 0.531617 Li\n0.249995 0.467417 0.967413 Li\n0.250032 0.031621 0.967418 Li\n0.749957 0.531621 0.467419 Li\n0.195377 0.749522 0.749524 Li\n0.695375 0.749528 0.749519 Li\n0.750032 0.967423 0.031618 Li\n0.749995 0.531615 0.031610 Li\n0.250001 0.749525 0.249525 Cu\n0.749988 0.249528 0.749521 Cu\n0.545634 0.249522 0.017555 O\n0.954370 0.981491 0.749520 O\n0.454368 0.749524 0.981486 O\n0.454357 0.749523 0.517554 O\n0.954357 0.517558 0.749518 O\n0.045618 0.481491 0.249519 O\n0.545618 0.249523 0.481486 O\n0.045632 0.017559 0.249517 O\n",
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{
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"created_at": "2022-09-04T14:38:16.483514Z",
"updated_at": "2022-09-04T14:38:16.483543Z",
"structure_string": "Pr8 S6 N2 Cl6\n1.0\n4.692171 -8.127079 0.000000\n4.692171 8.127079 -0.000000\n-0.000000 -0.000000 6.919746\nPr S N Cl\n8 6 2 6\ndirect\n0.333333 0.666667 0.211753 Pr\n0.799116 0.200884 0.247965 Pr\n0.200884 0.799116 0.747965 Pr\n0.401770 0.200884 0.247965 Pr\n0.200884 0.401770 0.747965 Pr\n0.598230 0.799115 0.747965 Pr\n0.666667 0.333333 0.711753 Pr\n0.799115 0.598230 0.247965 Pr\n0.531129 0.468871 0.968308 S\n0.062259 0.531129 0.468307 S\n0.468871 0.937741 0.468307 S\n0.531129 0.062259 0.968308 S\n0.468871 0.531129 0.468307 S\n0.937741 0.468871 0.968308 S\n0.333333 0.666667 0.867862 N\n0.666667 0.333333 0.367862 N\n0.130535 0.869465 0.139703 Cl\n0.130535 0.261069 0.139703 Cl\n0.738930 0.869465 0.139703 Cl\n0.869465 0.738930 0.639704 Cl\n0.261069 0.130535 0.639704 Cl\n0.869465 0.130535 0.639704 Cl\n",
"nsites": 22,
"nelements": 4,
"elements": [
"Pr",
"S",
"N",
"Cl"
],
"chemical_system": "Cl-N-Pr-S",
"density": 4.909663585608857,
"density_atomic": 0.04168638349043434,
"volume": 527.7502665840101,
"volume_molar": 14.446301779529241,
"formula_full": "Pr8 S6 N2 Cl6",
"formula_reduced": "Pr4S3NCl3",
"formula_anonymous": "AB3C3D4",
"energy_above_hull": 1.7661922593181818,
"spacegroup": 186
}
]
}