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"structure_string": "Li2 In2 P4 O14\n1.0\n0.000000 4.919140 0.065577\n8.482861 0.000000 0.000000\n0.000000 -2.399003 -6.735156\nLi In P O\n2 2 4 14\ndirect\n0.811487 0.390057 0.332505 Li\n0.188513 0.890057 0.667496 Li\n0.221481 0.248629 0.735244 In\n0.778520 0.748629 0.264757 In\n0.593124 0.068028 0.468123 P\n0.406876 0.568028 0.531877 P\n0.811949 0.460687 0.926536 P\n0.188052 0.960687 0.073464 P\n0.650247 0.305748 0.920262 O\n0.349753 0.805748 0.079738 O\n0.131756 0.041890 0.872579 O\n0.868245 0.541890 0.127421 O\n0.087833 0.437152 0.879952 O\n0.912167 0.937152 0.120048 O\n0.233655 0.414304 0.505944 O\n0.394234 0.083916 0.235154 O\n0.766346 0.914304 0.494056 O\n0.608644 0.564268 0.410546 O\n0.213883 0.715020 0.495056 O\n0.786117 0.215020 0.504944 O\n0.605767 0.583916 0.764847 O\n0.391357 0.064268 0.589454 O\n",
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{
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"structure_string": "Dy6 Be2 Cr2 S14\n1.0\n9.490171 0.000000 0.000000\n-4.745085 8.218730 0.000000\n-0.000000 -0.000000 6.046699\nDy Be Cr S\n6 2 2 14\ndirect\n0.764691 0.158440 0.228279 Dy\n0.393748 0.235308 0.228279 Dy\n0.841559 0.606252 0.228279 Dy\n0.235308 0.841560 0.728279 Dy\n0.606252 0.764692 0.728279 Dy\n0.158440 0.393748 0.728279 Dy\n0.666666 0.333333 0.642373 Be\n0.333333 0.666667 0.142373 Be\n0.000000 0.000000 0.053845 Cr\n0.000000 0.000000 0.553845 Cr\n0.426435 0.524339 0.010048 S\n0.475660 0.902096 0.010048 S\n0.097903 0.573565 0.010048 S\n0.573564 0.475661 0.510048 S\n0.524339 0.097904 0.510048 S\n0.902096 0.426435 0.510048 S\n0.229554 0.132832 0.810212 S\n0.770445 0.867168 0.310212 S\n0.132831 0.903276 0.310212 S\n0.903276 0.770446 0.810212 S\n0.666666 0.333333 0.990245 S\n0.867168 0.096724 0.810212 S\n0.096724 0.229554 0.310212 S\n0.333333 0.666667 0.490245 S\n",
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{
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"created_at": "2022-09-04T14:38:34.652178Z",
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"structure_string": "K2 Nd2 Pd2 O6\n1.0\n3.959621 -0.000000 -0.000000\n-1.979810 6.441771 -1.715266\n-0.000000 -0.002464 7.402312\nK Nd Pd O\n2 2 2 6\ndirect\n0.643972 0.287944 0.564835 K\n0.356028 0.712056 0.435164 K\n0.350400 0.700799 0.920311 Nd\n0.649600 0.299201 0.079688 Nd\n0.993508 0.987016 0.230597 Pd\n0.006492 0.012985 0.769402 Pd\n0.847544 0.695090 0.716944 O\n0.493605 0.987210 0.193960 O\n0.168342 0.336685 0.864275 O\n0.152456 0.304910 0.283055 O\n0.831658 0.663316 0.135724 O\n0.506395 0.012791 0.806039 O\n",
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{
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"structure_string": "Ba3 Sr1 Cl4 F4\n1.0\n4.340589 -0.000000 0.000000\n0.000000 4.340589 0.000000\n-0.000000 -0.000000 14.424028\nBa Sr Cl F\n3 1 4 4\ndirect\n0.500000 0.500000 0.896961 Ba\n0.000000 0.000000 0.110254 Ba\n0.000000 0.000000 0.596764 Ba\n0.500000 0.500000 0.399278 Sr\n0.500000 0.500000 0.187335 Cl\n0.500000 0.500000 0.671428 Cl\n0.000000 0.000000 0.329170 Cl\n0.000000 0.000000 0.820698 Cl\n0.500000 0.000000 0.003243 F\n0.500000 0.000000 0.490813 F\n-0.000000 0.500000 0.003243 F\n-0.000000 0.500000 0.490813 F\n",
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"structure_string": "Sr3 Li6 Si3 O12\n1.0\n5.036270 -0.000000 0.000000\n-2.518135 4.361538 0.000000\n-0.000000 -0.000000 12.486220\nSr Li Si O\n3 6 3 12\ndirect\n0.416019 0.000000 0.833333 Sr\n0.583981 0.583981 0.500000 Sr\n0.000000 0.416019 0.166667 Sr\n0.663436 0.591506 0.745896 Li\n0.928071 0.336565 0.412562 Li\n0.408494 0.071930 0.079229 Li\n0.336566 0.928071 0.587438 Li\n0.591506 0.663436 0.254104 Li\n0.071930 0.408495 0.920771 Li\n0.721523 0.721523 -0.000000 Si\n0.000000 0.278478 0.666667 Si\n0.278477 0.000000 0.333333 Si\n0.761055 0.068868 0.003418 O\n0.547927 0.512266 0.106813 O\n0.964341 0.452074 0.773480 O\n0.487735 0.035660 0.440146 O\n0.452075 0.964341 0.226520 O\n0.512266 0.547927 0.893188 O\n0.035660 0.487735 0.559855 O\n0.068869 0.761055 0.996582 O\n0.692188 0.931133 0.663248 O\n0.238946 0.307813 0.329915 O\n0.931133 0.692187 0.336752 O\n0.307813 0.238945 0.670085 O\n",
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"structure_string": "La3 Mg2 Ti1 S8\n1.0\n6.982096 -0.000120 4.031591\n2.327863 6.425085 4.030823\n-0.000461 0.000202 8.061957\nLa Mg Ti S\n3 2 1 8\ndirect\n0.499999 0.500010 0.499992 La\n0.500002 0.499992 -0.000001 La\n0.999997 0.499998 0.500004 La\n0.874876 0.875436 0.874849 Mg\n0.125129 0.124564 0.125150 Mg\n0.500004 -0.000001 0.500005 Ti\n0.729569 0.778549 0.729606 S\n0.270422 0.221459 0.737721 S\n0.250632 0.748045 0.250662 S\n0.737705 0.221412 0.270436 S\n0.749361 0.251956 0.749325 S\n0.262298 0.778588 0.729565 S\n0.270428 0.221443 0.270405 S\n0.729583 0.778547 0.262278 S\n",
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"structure_string": "Sr1 La2 Mn3 O9\n1.0\n5.478227 0.002254 -0.003991\n-2.741843 4.744774 -0.003044\n0.002905 0.002923 6.703669\nSr La Mn O\n1 2 3 9\ndirect\n0.000003 0.999994 -0.000001 Sr\n0.666656 0.333317 0.330727 La\n0.333350 0.666674 0.669273 La\n0.666681 0.333336 0.834811 Mn\n0.333328 0.666653 0.165190 Mn\n0.000004 -0.000002 0.500000 Mn\n0.830822 0.661599 0.660704 O\n0.169190 0.338400 0.339301 O\n0.830830 0.169251 0.660669 O\n0.169182 0.830746 0.339330 O\n0.338475 0.169254 0.660638 O\n0.661536 0.830742 0.339362 O\n0.500003 0.499991 0.000004 O\n0.000001 0.499991 0.000002 O\n0.500002 -0.000010 -0.000004 O\n",
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"volume": 174.28969182757172,
"volume_molar": 6.997313714684391,
"formula_full": "Sr1 La2 Mn3 O9",
"formula_reduced": "SrLa2Mn3O9",
"formula_anonymous": "AB2C3D9",
"energy_above_hull": 2.9289713022758623,
"spacegroup": 164
}
]
}