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{
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"structure_string": "Ti3 H24 C12 N3 O30\n1.0\n8.939816 0.000000 0.000000\n-4.469908 7.742107 -0.000000\n-0.000000 -0.000000 10.697885\nTi H C N O\n3 24 12 3 30\ndirect\n-0.000000 0.500000 0.833333 Ti\n0.500000 0.500000 0.166667 Ti\n0.500000 0.000000 0.500000 Ti\n0.079895 0.974562 0.888904 H\n0.897808 0.263302 0.346523 H\n0.736698 0.634506 0.679857 H\n0.920105 0.894666 0.777764 H\n0.263302 0.897808 0.986811 H\n0.263302 0.365495 0.679857 H\n0.974562 0.894666 0.222237 H\n0.025439 0.920105 0.444430 H\n0.079895 0.105334 0.777764 H\n0.634506 0.736698 0.653477 H\n0.736698 0.102192 0.986811 H\n0.634506 0.897808 0.013189 H\n0.102192 0.736698 0.346523 H\n0.025439 0.105334 0.222237 H\n0.102192 0.365495 0.320144 H\n0.894666 0.920105 0.555571 H\n0.105334 0.025439 0.111096 H\n0.974562 0.079895 0.444430 H\n0.920105 0.025439 0.888904 H\n0.365495 0.102192 0.013189 H\n0.365495 0.263302 0.653477 H\n0.105334 0.079895 0.555571 H\n0.897808 0.634506 0.320144 H\n0.894666 0.974562 0.111096 H\n0.213978 0.427955 0.000000 C\n0.310078 0.689923 0.666667 C\n0.786023 0.572045 0.000000 C\n0.689923 0.379845 0.000000 C\n0.213978 0.786023 0.666667 C\n0.620155 0.310078 0.333333 C\n0.379845 0.689923 0.333333 C\n0.786023 0.213978 0.666667 C\n0.572045 0.786023 0.333333 C\n0.310078 0.620155 0.000000 C\n0.427955 0.213978 0.333333 C\n0.689923 0.310078 0.666667 C\n0.000000 0.000000 0.833333 N\n0.000000 0.000000 0.166667 N\n0.000000 0.000000 0.500000 N\n0.749461 0.749461 0.666667 O\n0.453308 0.761692 0.608076 O\n-0.000000 0.250539 0.333333 O\n0.250540 0.000000 0.000000 O\n0.927642 0.280877 0.726510 O\n0.238308 0.546692 0.725257 O\n0.719124 0.072359 0.606824 O\n0.238308 0.691617 0.941411 O\n0.691617 0.453308 0.274743 O\n0.250540 0.250539 0.666667 O\n0.072359 0.353236 0.940158 O\n0.546692 0.308384 0.058590 O\n0.353236 0.280877 0.273491 O\n0.353236 0.072359 0.393176 O\n0.761692 0.453308 0.725257 O\n0.280877 0.927641 0.606824 O\n0.646765 0.719124 0.273491 O\n0.927642 0.646765 0.940158 O\n0.749461 0.000000 0.000000 O\n0.453309 0.691617 0.058590 O\n0.719124 0.646765 0.059842 O\n0.761692 0.308384 0.941411 O\n0.308384 0.546692 0.274743 O\n-0.000000 0.749461 0.333333 O\n0.072359 0.719124 0.726510 O\n0.546692 0.238308 0.608076 O\n0.691617 0.238308 0.391924 O\n0.308384 0.761692 0.391924 O\n0.280877 0.353236 0.059842 O\n0.646765 0.927641 0.393176 O\n",
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"structure_string": "Sr2 La2 Mg2 Ru2 O12\n1.0\n5.609583 0.000000 0.000000\n-0.000000 4.567475 3.230451\n-0.000000 -0.004936 9.673815\nSr La Mg Ru O\n2 2 2 2 12\ndirect\n0.222434 0.245558 0.250187 Sr\n0.777566 0.245558 0.750187 Sr\n0.284808 0.756288 0.750925 La\n0.715191 0.756288 0.250925 La\n0.753299 0.499945 0.000491 Mg\n0.246700 0.499945 0.500492 Mg\n0.750905 -0.000142 0.500174 Ru\n0.249095 -0.000142 0.000174 Ru\n0.240381 0.319357 0.755809 O\n0.759618 0.319358 0.255809 O\n0.522228 0.818561 0.965566 O\n0.477772 0.818562 0.465565 O\n0.968114 0.167369 0.038037 O\n0.042461 0.757855 0.962026 O\n0.466435 0.239133 0.032735 O\n0.533565 0.239132 0.532736 O\n0.734636 0.696076 0.744052 O\n0.957539 0.757856 0.462026 O\n0.031886 0.167369 0.538037 O\n0.265363 0.696076 0.244052 O\n",
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"structure_string": "Nd2 Co1 Te2 S2 O14\n1.0\n5.087883 0.098491 -1.562930\n-0.464358 7.156925 -3.561888\n0.021696 -0.143160 8.188522\nNd Co Te S O\n2 1 2 2 14\ndirect\n0.070142 0.251416 0.985621 Nd\n0.929858 0.748583 0.014378 Nd\n0.000000 0.000000 0.500000 Co\n0.500816 0.265895 0.647095 Te\n0.499184 0.734104 0.352904 Te\n0.751596 0.250290 0.262650 S\n0.248404 0.749709 0.737349 S\n0.724304 0.811722 0.254143 O\n0.275696 0.188277 0.745856 O\n0.262000 0.561748 0.116059 O\n0.737999 0.438252 0.883941 O\n0.186454 0.918185 0.905242 O\n0.813546 0.081814 0.094758 O\n0.127132 0.765790 0.558175 O\n0.464143 0.263624 0.234499 O\n0.741171 0.069490 0.656043 O\n0.872868 0.234210 0.441824 O\n0.135469 0.584841 0.734291 O\n0.864531 0.415158 0.265708 O\n0.535857 0.736375 0.765501 O\n0.258829 0.930509 0.343956 O\n",
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"structure_string": "Ca2 Ti2 Si1 Ge1 O10\n1.0\n5.364429 -0.013955 1.342773\n-1.916062 5.010589 1.342773\n-0.012341 -0.017882 7.120537\nCa Ti Si Ge O\n2 2 1 1 10\ndirect\n0.827799 0.172200 0.500000 Ca\n0.171805 0.828195 -0.000000 Ca\n0.499202 0.504029 0.746351 Ti\n0.495971 0.500798 0.253649 Ti\n0.179831 0.820170 0.500000 Si\n0.817018 0.182981 -0.000000 Ge\n0.386150 0.812565 0.633838 O\n0.187435 0.613851 0.366162 O\n0.597249 0.181173 0.856292 O\n0.818827 0.402750 0.143708 O\n0.755239 0.868326 0.177024 O\n0.131674 0.244761 0.822976 O\n0.250708 0.120864 0.340359 O\n0.879136 0.749292 0.659640 O\n0.431998 0.568002 -0.000000 O\n0.569964 0.430036 0.500000 O\n",
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"structure_string": "Li4 Cr3 Co1 P4 O16\n1.0\n6.150023 -0.000000 0.000000\n0.000000 4.716065 0.035811\n-0.000000 0.004678 10.066731\nLi Cr Co P O\n4 3 1 4 16\ndirect\n0.255755 0.991452 0.004039 Li\n0.744245 0.991452 0.004039 Li\n0.741248 0.501505 0.493146 Li\n0.258751 0.501505 0.493146 Li\n0.500000 0.538429 0.782914 Cr\n-0.000000 0.457464 0.218891 Cr\n-0.000000 0.048601 0.717089 Cr\n0.500000 0.967629 0.278447 Co\n0.500000 0.084740 0.595559 P\n0.500000 0.418753 0.092437 P\n-0.000000 0.580165 0.906095 P\n-0.000000 0.916444 0.405783 P\n0.700615 0.219175 0.668089 O\n-0.000000 0.244687 0.398665 O\n-0.000000 0.253251 0.899687 O\n0.297133 0.283311 0.161957 O\n0.702866 0.283311 0.161957 O\n0.500000 0.294947 0.947836 O\n-0.000000 0.693534 0.051435 O\n0.201958 0.778323 0.338639 O\n0.201993 0.717735 0.837150 O\n0.500000 0.743892 0.090290 O\n0.500000 0.757213 0.602460 O\n0.798042 0.778323 0.338639 O\n0.299385 0.219175 0.668089 O\n-0.000000 0.809365 0.553359 O\n0.798006 0.717735 0.837150 O\n0.500000 0.207896 0.453004 O\n",
"nsites": 28,
"nelements": 5,
"elements": [
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],
"chemical_system": "Co-Cr-Li-O-P",
"density": 3.540743701357682,
"density_atomic": 0.09589911028288808,
"volume": 291.9735117187654,
"volume_molar": 6.279662806292553,
"formula_full": "Li4 Cr3 Co1 P4 O16",
"formula_reduced": "Li4Cr3Co(PO4)4",
"formula_anonymous": "AB3C4D4E16",
"energy_above_hull": 3.1734332535714285,
"spacegroup": 6
},
{
"id": "jvasp-120417",
"created_at": "2022-09-04T14:38:51.961908Z",
"updated_at": "2022-09-04T14:38:51.961942Z",
"structure_string": "Ca1 Nb2 Cu1 Br1 O7\n1.0\n3.933525 0.000000 0.000000\n0.000000 3.933525 0.000000\n-0.000000 -0.000000 11.552651\nCa Nb Cu Br O\n1 2 1 1 7\ndirect\n0.000000 0.000000 0.000000 Ca\n0.499999 0.499999 0.815936 Nb\n0.499999 0.499999 0.184064 Nb\n0.499999 0.499999 0.500000 Cu\n0.000000 0.000000 0.500000 Br\n-0.000000 0.499999 0.152214 O\n0.499999 -0.000000 0.152214 O\n0.499999 0.499999 0.344749 O\n0.499999 -0.000000 0.847786 O\n-0.000000 0.499999 0.847786 O\n0.499999 0.499999 0.655251 O\n0.499999 0.499999 -0.000000 O\n",
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"elements": [
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],
"chemical_system": "Br-Ca-Cu-Nb-O",
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"density_atomic": 0.06713295482681866,
"volume": 178.74976650374057,
"volume_molar": 8.970468789188825,
"formula_full": "Ca1 Nb2 Cu1 Br1 O7",
"formula_reduced": "CaNb2CuBrO7",
"formula_anonymous": "ABCD2E7",
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"spacegroup": 123
}
]
}