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"structure_string": "In4 Si4 O14\n1.0\n5.833274 0.000000 3.367843\n1.944424 5.499664 3.367843\n0.000000 0.000000 6.735685\nIn Si O\n4 4 14\ndirect\n0.000000 0.000000 0.000000 In\n0.500000 -0.000000 -0.000000 In\n-0.000000 0.500000 0.000000 In\n0.000000 0.000000 0.500000 In\n0.499999 0.500000 0.500000 Si\n0.499999 0.500000 0.000000 Si\n-0.000000 0.500000 0.500000 Si\n0.500000 -0.000000 0.500000 Si\n0.571016 0.178983 0.178983 O\n0.178983 0.178983 0.571017 O\n0.571016 0.571016 0.178983 O\n0.428983 0.821016 0.821017 O\n0.125000 0.125000 0.125000 O\n0.571016 0.178983 0.571017 O\n0.178983 0.571016 0.178983 O\n0.428983 0.821016 0.428984 O\n0.428983 0.428983 0.821017 O\n0.821016 0.821016 0.428984 O\n0.821016 0.428983 0.821017 O\n0.178983 0.571016 0.571017 O\n0.874999 0.874999 0.875001 O\n0.821016 0.428983 0.428984 O\n",
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"structure_string": "Li4 V4 F14\n1.0\n4.943972 0.017695 0.611090\n0.558041 4.912409 0.611090\n-0.129658 -0.116181 10.083482\nLi V F\n4 4 14\ndirect\n0.261106 0.661407 0.488008 Li\n0.338593 0.738894 0.011992 Li\n0.661406 0.261105 0.988008 Li\n0.738894 0.338593 0.511992 Li\n0.723685 0.751665 0.245627 V\n0.248334 0.276315 0.254373 V\n0.751665 0.723685 0.745627 V\n0.276315 0.248334 0.754373 V\n0.437683 0.494269 0.871088 F\n0.594517 0.054620 0.627840 F\n0.931276 0.068723 0.250000 F\n0.054620 0.594518 0.127840 F\n0.020549 0.472639 0.624339 F\n-0.020550 0.527362 0.375660 F\n0.562317 0.505730 0.128912 F\n0.068724 0.931276 0.750000 F\n0.405482 0.945380 0.372160 F\n0.527361 -0.020550 0.875660 F\n0.472638 0.020549 0.124340 F\n0.494269 0.437683 0.371088 F\n0.945379 0.405482 0.872160 F\n0.505730 0.562317 0.628912 F\n",
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"structure_string": "Na4 Al2 Ni2 F14\n1.0\n6.136950 0.000000 3.495232\n2.123353 5.955706 3.407066\n-0.026827 -0.006266 7.182368\nNa Al Ni F\n4 2 2 14\ndirect\n0.500000 0.500000 0.000000 Na\n-0.000000 0.500000 0.000000 Na\n0.499999 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Na\n0.500000 -0.000000 -0.000000 Al\n-0.000001 0.500000 0.500001 Al\n-0.000000 -0.000000 0.500000 Ni\n0.500000 -0.000000 0.500000 Ni\n0.801564 0.951648 0.822834 F\n0.076046 0.677167 0.548353 F\n0.423952 0.951648 0.822835 F\n0.415522 0.307018 0.861937 F\n0.915522 0.361936 0.807019 F\n0.249999 0.874942 0.625059 F\n0.750000 0.125058 0.374942 F\n0.576047 0.048352 0.177166 F\n0.084477 0.638064 0.192982 F\n0.301565 0.322833 0.451648 F\n0.698434 0.677167 0.548353 F\n0.198435 0.048352 0.177167 F\n0.584477 0.692982 0.138064 F\n0.923953 0.322833 0.451648 F\n",
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{
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"structure_string": "Ca8 Ir2 O12\n1.0\n6.571305 0.017781 -0.101266\n-0.103113 6.570519 -0.101266\n0.017456 0.017781 6.572061\nCa Ir O\n8 2 12\ndirect\n0.612221 0.250000 0.887778 Ca\n0.112222 0.387779 0.750000 Ca\n0.750000 0.112221 0.387778 Ca\n0.387779 0.750000 0.112220 Ca\n0.250000 0.250000 0.250000 Ca\n0.750000 0.750000 0.749999 Ca\n0.250001 0.887779 0.612220 Ca\n0.887779 0.612221 0.249999 Ca\n0.500000 0.500000 0.499999 Ir\n0.000000 0.000000 0.000000 Ir\n0.073049 0.944201 0.297641 O\n0.444201 0.573049 0.797641 O\n0.202358 0.555799 0.426951 O\n0.426951 0.202358 0.555799 O\n0.555799 0.426951 0.202357 O\n0.055800 0.702358 0.926951 O\n0.926951 0.055799 0.702357 O\n0.702358 0.926951 0.055798 O\n0.797642 0.444200 0.573048 O\n0.573049 0.797642 0.444200 O\n0.297642 0.073048 0.944200 O\n0.944200 0.297642 0.073048 O\n",
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{
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"structure_string": "Pr2 Al14 Au6\n1.0\n7.173181 -0.006915 4.587131\n2.507982 6.720461 4.587131\n-0.009972 -0.006915 8.514470\nPr Al Au\n2 14 6\ndirect\n0.000000 0.000000 0.000000 Pr\n0.500000 0.500001 0.500000 Pr\n0.647667 0.431313 0.830822 Al\n0.169177 0.352333 0.568688 Al\n0.330822 0.931312 0.147668 Al\n0.931312 0.147669 0.330822 Al\n0.750000 0.750001 0.750000 Al\n0.250000 0.250000 0.250000 Al\n0.147668 0.330823 0.931312 Al\n0.352332 0.568688 0.169177 Al\n0.852332 0.669178 0.068687 Al\n0.068687 0.852333 0.669177 Al\n0.669177 0.068689 0.852332 Al\n0.830822 0.647669 0.431312 Al\n0.431312 0.830823 0.647668 Al\n0.568687 0.169178 0.352332 Al\n0.250000 0.570188 0.929812 Au\n0.070187 0.750000 0.429812 Au\n0.750000 0.429813 0.070187 Au\n0.429812 0.070188 0.750000 Au\n0.929812 0.250001 0.570187 Au\n0.570187 0.929813 0.250000 Au\n",
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"structure_string": "Li2 V2 P4 O14\n1.0\n6.323501 0.036644 -0.004064\n0.925084 6.325099 0.037914\n2.655700 0.243835 6.217075\nLi V P O\n2 2 4 14\ndirect\n0.706312 0.005373 0.828655 Li\n0.293686 0.994625 0.171346 Li\n0.908479 0.356141 0.214705 V\n0.091520 0.643858 0.785296 V\n0.216053 0.129170 0.764798 P\n0.347878 0.395668 0.348901 P\n0.652121 0.604331 0.651100 P\n0.783946 0.870829 0.235202 P\n0.639144 0.788142 0.473693 O\n0.779314 0.687149 0.772512 O\n0.612445 0.958776 0.137363 O\n0.400460 0.587007 0.794735 O\n0.221686 0.597465 0.468777 O\n0.778313 0.402534 0.531223 O\n0.360855 0.211857 0.526308 O\n0.053488 0.328983 0.881785 O\n0.220685 0.312850 0.227488 O\n0.064988 0.969599 0.748454 O\n0.935011 0.030400 0.251547 O\n0.599539 0.412992 0.205265 O\n0.387554 0.041223 0.862638 O\n0.946511 0.671015 0.118216 O\n",
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"structure_string": "K2 Hf2 P2 C2 O14\n1.0\n0.000000 5.295937 -0.395681\n6.594829 0.000000 0.000000\n0.000000 0.600395 -9.496324\nK Hf P C O\n2 2 2 2 14\ndirect\n0.918017 0.628084 0.140667 K\n0.081984 0.128084 0.859332 K\n0.266047 0.230466 0.336675 Hf\n0.733955 0.730466 0.663324 Hf\n0.295892 0.733106 0.435285 P\n0.704109 0.233106 0.564714 P\n0.475859 0.244584 0.076359 C\n0.524142 0.744584 0.923640 C\n0.394436 0.753214 0.814069 O\n0.736625 0.420881 0.656051 O\n0.743877 0.044471 0.653377 O\n0.099486 0.737281 0.570502 O\n0.436693 0.230704 0.518054 O\n0.563309 0.730704 0.481945 O\n0.605565 0.253214 0.185930 O\n0.256124 0.544471 0.346622 O\n0.263376 0.920881 0.343948 O\n0.777854 0.742609 0.880341 O\n0.222147 0.242609 0.119659 O\n0.430542 0.736750 0.050008 O\n0.900516 0.237281 0.429497 O\n0.569458 0.236750 -0.050008 O\n",
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"structure_string": "Li4 Cr4 Co2 O12\n1.0\n2.811229 0.004797 -0.615445\n-0.645231 11.204859 -2.865829\n-0.046701 -0.022104 6.516745\nLi Cr Co O\n4 4 2 12\ndirect\n0.015785 0.262027 0.031113 Li\n0.015592 0.762041 0.031143 Li\n0.317563 0.071303 0.635551 Li\n0.317738 0.571299 0.635530 Li\n0.006291 0.001185 0.012656 Cr\n0.327011 0.832149 0.654020 Cr\n0.006325 0.501185 0.012648 Cr\n0.327038 0.332149 0.654010 Cr\n0.666679 0.666667 0.333332 Co\n0.666674 0.166667 0.333334 Co\n0.843569 0.950881 0.687256 O\n0.843615 0.450880 0.687244 O\n0.160660 0.555834 0.321191 O\n0.160652 0.055833 0.321198 O\n0.172704 0.777502 0.345476 O\n0.508485 0.118624 0.017126 O\n0.824815 0.714710 0.649540 O\n0.824847 0.214709 0.649540 O\n0.508525 0.618625 0.017127 O\n0.489763 0.382454 0.979412 O\n0.172689 0.277499 0.345466 O\n0.489714 0.882455 0.979424 O\n",
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"created_at": "2022-09-04T14:38:34.238657Z",
"updated_at": "2022-09-04T14:38:34.238684Z",
"structure_string": "Sm4 Mo4 O14\n1.0\n6.392978 -0.000000 3.690987\n2.130993 6.027357 3.690987\n0.000000 0.000000 7.381975\nSm Mo O\n4 4 14\ndirect\n0.500000 -0.000000 0.500000 Sm\n0.500000 0.500000 0.500001 Sm\n0.500000 0.500000 0.000000 Sm\n-0.000000 0.500000 0.500001 Sm\n0.000000 0.000000 0.000000 Mo\n-0.000000 -0.000000 0.500000 Mo\n0.500000 0.000000 0.000000 Mo\n-0.000000 0.500000 0.000000 Mo\n0.333636 0.916364 0.333637 O\n0.625000 0.625000 0.625001 O\n0.083636 0.666364 0.083637 O\n0.333636 0.333636 0.916365 O\n0.333636 0.916364 0.916365 O\n0.083636 0.083636 0.666364 O\n0.916364 0.333636 0.333637 O\n0.375000 0.375000 0.375001 O\n0.666364 0.666364 0.083637 O\n0.916364 0.916364 0.333637 O\n0.083636 0.666364 0.666365 O\n0.666364 0.083636 0.666365 O\n0.916364 0.333636 0.916365 O\n0.666364 0.083636 0.083636 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Sm",
"Mo",
"O"
],
"chemical_system": "Mo-O-Sm",
"density": 7.058973045945521,
"density_atomic": 0.0773428168873527,
"volume": 284.44787616207833,
"volume_molar": 7.78629613241402,
"formula_full": "Sm4 Mo4 O14",
"formula_reduced": "Sm2Mo2O7",
"formula_anonymous": "A2B2C7",
"energy_above_hull": 3.253690368181818,
"spacegroup": 227
}
]
}