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{
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{
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{
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"updated_at": "2022-09-04T14:38:48.166828Z",
"structure_string": "Li4 Co4 P4 O16\n1.0\n5.194024 -0.448274 -0.092173\n1.728117 7.356688 -2.176755\n-0.077181 -0.546706 8.806220\nLi Co P O\n4 4 4 16\ndirect\n0.685245 0.477627 0.025192 Li\n0.185233 0.477604 0.525184 Li\n0.451508 0.248881 0.262562 Li\n0.951504 0.248906 0.762552 Li\n0.480923 0.077557 0.543233 Co\n0.155819 0.648929 0.244508 Co\n0.980918 0.077590 0.043231 Co\n0.655808 0.648954 0.744521 Co\n0.477230 0.107470 0.892990 P\n0.977230 0.107446 0.392986 P\n0.159511 0.619070 0.894766 P\n0.659513 0.619040 0.394767 P\n0.910716 0.520113 0.862436 O\n0.410719 0.520077 0.362423 O\n0.819843 0.569009 0.528392 O\n0.319863 0.569035 0.028380 O\n0.808425 0.179448 0.551585 O\n0.308432 0.179477 0.051591 O\n0.726017 0.206441 0.925323 O\n0.565092 0.903829 0.845070 O\n0.328288 0.547079 0.736154 O\n0.828310 0.547039 0.236163 O\n0.071690 0.822716 0.942720 O\n0.571688 0.822686 0.442705 O\n0.816902 0.157470 0.259358 O\n0.065065 0.903800 0.345076 O\n0.226023 0.206409 0.425318 O\n0.316893 0.157483 0.759359 O\n",
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{
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"structure_string": "Mg2 Cr2 Ga2 S8\n1.0\n6.273519 -0.000001 3.612681\n2.067277 5.933190 3.663547\n-0.011301 0.021943 7.273058\nMg Cr Ga S\n2 2 2 8\ndirect\n0.873862 0.876138 0.876139 Mg\n0.126140 0.123861 0.123861 Mg\n0.500001 0.500000 -0.000000 Cr\n0.500000 -0.000001 0.500000 Cr\n0.500001 0.500000 0.499999 Ga\n0.000001 0.499999 0.500002 Ga\n0.733079 0.740753 0.740753 S\n0.266367 0.252473 0.714794 S\n0.266367 0.714792 0.252474 S\n0.714585 0.259246 0.259247 S\n0.733634 0.285206 0.747526 S\n0.285417 0.740752 0.740753 S\n0.266922 0.259247 0.259247 S\n0.733635 0.747525 0.285207 S\n",
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{
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"structure_string": "Li2 Co2 Si2 O8\n1.0\n4.962793 -0.000129 -0.003328\n0.000641 5.508068 0.000115\n0.038002 0.001573 6.061036\nLi Co Si O\n2 2 2 8\ndirect\n0.023075 0.338125 0.253845 Li\n0.523165 0.661871 0.753941 Li\n0.522963 0.171645 -0.000087 Co\n0.023035 0.828310 0.500048 Co\n0.018383 0.840067 0.003119 Si\n0.518362 0.159953 0.503005 Si\n0.149760 0.115652 0.023733 O\n0.687358 0.864101 0.984743 O\n0.089561 0.679496 0.226372 O\n0.633048 0.291715 0.276088 O\n0.187340 0.135875 0.484690 O\n0.649819 0.884374 0.523779 O\n0.589525 0.320523 0.726179 O\n0.133130 0.708290 0.776290 O\n",
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{
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"created_at": "2022-09-04T14:38:03.817760Z",
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"structure_string": "Li4 V4 C4 O16\n1.0\n0.000000 3.100940 -0.011199\n9.305762 0.000000 0.000000\n0.000000 -0.209092 -9.197586\nLi V C O\n4 4 4 16\ndirect\n0.737760 0.186283 0.402436 Li\n0.737760 0.313717 0.902436 Li\n0.262240 0.686283 0.097565 Li\n0.262241 0.813717 0.597565 Li\n0.775437 0.562293 0.386893 V\n0.775438 0.937706 0.886893 V\n0.224563 0.062293 0.113107 V\n0.224563 0.437707 0.613108 V\n0.250900 0.129967 0.664785 C\n0.250900 0.370033 0.164785 C\n0.749101 0.629967 0.835216 C\n0.749101 0.870033 0.335215 C\n0.263953 0.006833 0.740722 O\n0.271989 0.616867 0.503645 O\n0.247266 0.126383 0.528955 O\n0.239679 0.249882 0.238411 O\n0.263953 0.493167 0.240722 O\n0.247265 0.373617 0.028955 O\n0.752735 0.626383 0.971046 O\n0.760321 0.749882 0.261589 O\n0.760322 0.750118 0.761590 O\n0.752735 0.873616 0.471046 O\n0.728012 0.383133 0.496356 O\n0.736048 0.993167 0.259279 O\n0.239679 0.250118 0.738411 O\n0.728012 0.116867 -0.003644 O\n0.736048 0.506833 0.759279 O\n0.271989 0.883133 0.003644 O\n",
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"structure_string": "Li2 Co2 P2 O8\n1.0\n4.794864 0.000001 0.000000\n-2.397432 1.384157 7.845599\n2.397432 -4.152474 -0.000000\nLi Co P O\n2 2 2 8\ndirect\n0.005416 0.016247 0.005416 Li\n0.570089 0.710268 0.570088 Li\n0.125321 0.375963 0.125321 Co\n0.450182 0.350548 0.450182 Co\n0.864877 0.594631 0.864876 P\n0.710626 0.131882 0.710626 P\n0.157984 0.525041 0.542619 O\n0.032885 0.201472 0.751070 O\n0.417518 0.201472 0.032884 O\n0.647137 0.941410 0.647136 O\n0.824437 0.525041 0.157984 O\n0.542620 0.525041 0.824436 O\n0.751070 0.201472 0.417518 O\n0.928366 0.785101 0.928365 O\n",
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{
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"structure_string": "Li4 Ti4 Fe4 O16\n1.0\n5.927633 -0.000000 0.000000\n-0.000000 5.927633 -0.000000\n-0.000000 0.000000 8.297680\nLi Ti Fe O\n4 4 4 16\ndirect\n0.000000 0.228198 0.000000 Li\n0.000000 0.771802 0.500000 Li\n0.228198 0.000000 0.250000 Li\n0.771802 0.000000 0.750000 Li\n0.222748 0.500000 0.250000 Ti\n0.500000 0.222748 0.000000 Ti\n0.500000 0.777251 0.500000 Ti\n0.777251 0.500000 0.750000 Ti\n0.743732 0.743732 0.125000 Fe\n0.743732 0.256267 0.375000 Fe\n0.256267 0.743732 0.875000 Fe\n0.256267 0.256267 0.625000 Fe\n0.736604 0.987610 0.495050 O\n0.736604 0.012390 0.004950 O\n0.736510 0.487233 0.986254 O\n0.736510 0.512766 0.513746 O\n0.512766 0.736510 0.736254 O\n0.512766 0.263489 0.763745 O\n0.487233 0.736510 0.263746 O\n0.012390 0.736604 0.245050 O\n0.263489 0.512766 0.486254 O\n0.263489 0.487233 0.013746 O\n0.263395 0.987610 0.504950 O\n0.263395 0.012390 0.995050 O\n0.987610 0.263395 0.745050 O\n0.012390 0.263395 0.254950 O\n0.487233 0.263489 0.236254 O\n0.987610 0.736604 0.754950 O\n",
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{
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{
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"structure_string": "Fe2 Mo2 Cl2 O8\n1.0\n6.579690 0.000000 -0.000000\n0.000000 6.579690 0.000000\n-0.000000 -0.000000 4.859335\nFe Mo Cl O\n2 2 2 8\ndirect\n0.500000 0.000000 0.234805 Fe\n0.000000 0.500000 0.765196 Fe\n0.000000 0.000000 0.000000 Mo\n0.500000 0.500000 0.000000 Mo\n0.500000 0.000000 0.720835 Cl\n0.000000 0.500000 0.279166 Cl\n0.500000 0.717735 0.219006 O\n0.500000 0.282265 0.219006 O\n0.782265 0.000000 0.219006 O\n0.217735 0.000000 0.219006 O\n0.717735 0.500000 0.780995 O\n0.000000 0.782265 0.780995 O\n0.282265 0.500000 0.780995 O\n0.000000 0.217735 0.780995 O\n",
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"volume_molar": 9.049208019966262,
"formula_full": "Fe2 Mo2 Cl2 O8",
"formula_reduced": "FeMoClO4",
"formula_anonymous": "ABCD4",
"energy_above_hull": 2.8918670667857143,
"spacegroup": 129
}
]
}