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{
"id": "jvasp-50512",
"created_at": "2022-09-04T14:36:45.385337Z",
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{
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{
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{
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"updated_at": "2022-09-04T14:35:47.138897Z",
"structure_string": "La4 Cd4 B20 O40\n1.0\n7.949549 0.000000 0.000000\n0.000000 8.790536 -0.230401\n0.000000 -0.005337 9.690457\nLa Cd B O\n4 4 20 40\ndirect\n0.675533 0.310584 0.265645 La\n0.324468 0.689416 0.734355 La\n0.824468 0.810584 0.765645 La\n0.175533 0.189416 0.234355 La\n0.908635 0.891808 0.374444 Cd\n0.408635 0.608193 0.125556 Cd\n0.091365 0.108192 0.625556 Cd\n0.591365 0.391807 0.874445 Cd\n0.031068 0.782031 0.057196 B\n0.531068 0.717969 0.442805 B\n0.968932 0.217969 0.942805 B\n0.468932 0.282031 0.557196 B\n0.825663 0.018112 0.099905 B\n0.325663 0.481888 0.400095 B\n0.422362 0.082901 0.744949 B\n0.674337 0.518112 0.599905 B\n0.174337 0.981889 0.900095 B\n0.602513 0.851639 0.997115 B\n0.675107 0.067564 0.591945 B\n0.175106 0.432436 0.908055 B\n0.324894 0.932436 0.408055 B\n0.102513 0.648362 0.502885 B\n0.397487 0.148361 0.002885 B\n0.922363 0.417099 0.755051 B\n0.577638 0.917099 0.255051 B\n0.077638 0.582901 0.244949 B\n0.824894 0.567565 0.091945 B\n0.897487 0.351639 0.497115 B\n0.879992 0.686414 0.014441 O\n0.470398 0.580622 0.362462 O\n0.970398 0.919378 0.137539 O\n0.612189 0.674414 0.576383 O\n0.112189 0.825586 0.923618 O\n0.387811 0.325586 0.423617 O\n0.620008 0.186414 0.514441 O\n0.270072 0.041744 0.019284 O\n0.229928 0.541744 0.519284 O\n0.729929 0.958256 0.980716 O\n0.029602 0.080622 0.862462 O\n0.120008 0.313586 0.985559 O\n0.379992 0.813586 0.485559 O\n0.887811 0.174414 0.076383 O\n0.770072 0.458256 0.480716 O\n0.529603 0.419378 0.637539 O\n0.859501 0.308435 0.856094 O\n0.640500 0.808435 0.356094 O\n0.787244 0.529845 0.725802 O\n0.330980 0.499952 0.922642 O\n0.830980 0.000048 0.577358 O\n0.669020 0.500048 0.077358 O\n0.169020 -0.000048 0.422642 O\n0.554653 0.763201 0.887100 O\n0.054653 0.736799 0.612901 O\n0.445347 0.236799 0.112901 O\n0.287244 0.970155 0.774199 O\n0.140500 0.691565 0.143906 O\n0.945347 0.263201 0.387099 O\n0.212756 0.470155 0.274199 O\n0.467075 0.166286 0.874742 O\n0.532925 0.833714 0.125259 O\n0.032925 0.666287 0.374741 O\n0.576185 0.006489 0.694172 O\n0.076185 0.493511 0.805829 O\n0.423815 0.993511 0.305828 O\n0.923815 0.506490 0.194172 O\n0.359501 0.191565 0.643906 O\n0.712756 0.029845 0.225801 O\n0.967075 0.333713 0.625259 O\n",
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{
"id": "jvasp-101898",
"created_at": "2022-09-04T14:36:40.909110Z",
"updated_at": "2022-09-04T14:36:40.909130Z",
"structure_string": "Al1 H18 C10 Cl1 O5\n1.0\n5.260287 0.030841 0.083650\n-0.851831 6.693770 -1.910712\n0.189562 -0.137384 9.119222\nAl H C Cl O\n1 18 10 1 5\ndirect\n0.537848 0.627014 0.924673 Al\n0.023419 0.865153 0.466068 H\n0.825902 0.732767 0.308070 H\n0.269871 0.465644 0.712634 H\n0.439759 0.869191 0.454111 H\n0.671105 0.054692 0.420545 H\n0.854806 0.086944 0.693534 H\n0.560457 0.948292 0.721288 H\n0.674988 0.244210 0.267163 H\n0.129091 0.668056 0.826932 H\n0.147638 0.509230 0.434033 H\n0.938195 0.340341 0.504577 H\n0.807799 0.666521 0.626976 H\n0.572783 0.549498 0.485417 H\n0.957490 0.226052 0.973114 H\n0.197301 0.058032 0.954312 H\n0.255989 0.255091 0.206980 H\n0.052995 0.050247 0.236412 H\n0.856402 0.430042 0.200419 H\n0.018323 0.103767 0.012113 C\n0.059632 0.178744 0.188621 C\n0.776788 0.611574 0.501919 C\n0.945370 0.443408 0.432701 C\n0.869455 0.324571 0.268338 C\n0.635593 0.942729 0.484426 C\n0.828279 0.788822 0.434000 C\n0.524382 0.237630 0.708718 C\n0.817130 0.930477 0.973788 C\n0.653039 0.049033 0.656655 C\n0.370568 0.601668 0.135616 Cl\n0.324986 0.256033 0.644268 O\n0.878499 0.745782 0.920899 O\n0.578869 0.937687 -0.006485 O\n0.631821 0.378797 0.823940 O\n0.294787 0.616628 0.782592 O\n",
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{
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"created_at": "2022-09-04T14:37:15.577099Z",
"updated_at": "2022-09-04T14:37:15.577126Z",
"structure_string": "Li10 Fe2 O2 F10\n1.0\n2.554272 4.374043 -0.012878\n-2.554272 4.374043 0.012878\n-3.555407 0.000000 9.593833\nLi Fe O F\n10 2 2 10\ndirect\n0.170005 0.200524 0.741090 Li\n0.490959 0.508178 0.746984 Li\n0.855771 0.817739 0.745392 Li\n0.327230 0.346288 0.506441 Li\n0.683170 0.665731 0.509177 Li\n0.182261 0.144228 0.245392 Li\n0.799475 0.829994 0.241090 Li\n0.491822 0.509040 0.246984 Li\n0.334269 0.316829 0.009177 Li\n0.653711 0.672769 0.006441 Li\n0.028873 0.993610 0.007812 Fe\n0.006389 0.971127 0.507812 Fe\n0.086931 0.595647 0.620881 O\n0.404353 0.913067 0.120881 O\n0.559924 0.087080 0.369036 F\n0.262591 0.748105 0.867795 F\n0.433414 0.932252 0.627276 F\n0.251894 0.737408 0.367795 F\n0.067747 0.566585 0.127276 F\n0.912919 0.440075 0.869036 F\n0.605114 0.085139 0.879363 F\n0.747838 0.271536 0.628751 F\n0.914861 0.394885 0.379363 F\n0.728464 0.252161 0.128752 F\n",
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{
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"created_at": "2022-09-04T14:36:49.916220Z",
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"structure_string": "Li1 Co5 O5 F1\n1.0\n1.584950 -2.745212 0.000000\n1.584950 2.745212 -0.000000\n0.000000 -0.000000 15.570112\nLi Co O F\n1 5 5 1\ndirect\n0.333333 0.666667 0.998919 Li\n0.333333 0.666667 0.666589 Co\n0.333333 0.666667 0.328011 Co\n0.666667 0.333333 0.497831 Co\n0.666667 0.333333 0.835708 Co\n0.666667 0.333333 0.172508 Co\n0.333333 0.666667 0.541156 O\n0.333333 0.666667 0.874905 O\n0.333333 0.666667 0.200311 O\n0.666667 0.333333 0.709456 O\n0.666667 0.333333 0.372831 O\n0.666667 0.333333 0.035770 F\n",
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"structure_string": "Li1 Mn5 O5 F1\n1.0\n1.609128 -2.787092 -0.000000\n1.609128 2.787092 0.000000\n0.000000 0.000000 15.837886\nLi Mn O F\n1 5 5 1\ndirect\n0.666667 0.333334 0.167288 Li\n0.333334 0.666667 0.636499 Mn\n0.333334 0.666667 0.003719 Mn\n0.333334 0.666667 0.345577 Mn\n0.666667 0.333334 0.521314 Mn\n0.666667 0.333334 0.820395 Mn\n0.333334 0.666667 0.520794 O\n0.333334 0.666667 0.874066 O\n0.666667 0.333334 0.696447 O\n0.666667 0.333334 0.048966 O\n0.666667 0.333334 0.391256 O\n0.333334 0.666667 0.210650 F\n",
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"structure_string": "Li5 Mn1 O1 F5\n1.0\n3.223243 -0.000060 0.000051\n-1.611673 2.791500 -0.000000\n0.000184 0.000106 14.643029\nLi Mn O F\n5 1 1 5\ndirect\n0.333387 0.666744 0.338543 Li\n0.333362 0.666732 0.657778 Li\n0.666664 0.333382 0.178831 Li\n0.666713 0.333408 0.498187 Li\n0.666607 0.333355 0.818785 Li\n0.333230 0.666666 0.991820 Mn\n0.666583 0.333343 0.952937 O\n0.333402 0.666752 0.465728 F\n0.333348 0.666725 0.146933 F\n0.333301 0.666702 0.785066 F\n0.666710 0.333406 0.306040 F\n0.666691 0.333397 0.625353 F\n",
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"updated_at": "2022-09-04T14:38:41.429392Z",
"structure_string": "Al1 H8 C5 Cl1 O5\n1.0\n5.254432 -0.126352 0.507822\n1.429944 5.227233 0.911337\n-0.281040 -0.172319 7.178374\nAl H C Cl O\n1 8 5 1 5\ndirect\n0.179051 0.679716 0.395673 Al\n0.568277 0.210868 0.601001 H\n0.757903 0.915518 0.696508 H\n0.466526 0.885905 0.966474 H\n0.201514 0.108920 0.852321 H\n0.459203 0.446566 0.848193 H\n0.682051 0.237797 0.001625 H\n0.742661 0.954463 0.302948 H\n0.975797 0.109464 0.222570 H\n0.554057 0.028992 0.679238 C\n0.413671 0.063479 0.870677 C\n0.291073 0.376209 0.110822 C\n0.425581 0.901756 0.555088 C\n0.479541 0.280233 0.955866 C\n0.945423 0.433678 0.542956 Cl\n0.271493 0.760981 0.623369 O\n0.378703 0.506352 0.223618 O\n0.063219 0.348767 0.123360 O\n0.455462 0.920566 0.375616 O\n0.936125 0.942845 0.279771 O\n",
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"structure_string": "Sr2 Cu2 H12 O10\n1.0\n0.000000 5.381226 0.028770\n6.236875 0.000000 0.000000\n0.000000 -2.439372 -7.563556\nSr Cu H O\n2 2 12 10\ndirect\n0.000001 0.453929 0.750000 Sr\n0.000000 0.546072 0.250000 Sr\n0.000000 0.000000 0.000000 Cu\n0.000000 0.000000 0.500000 Cu\n0.628584 0.046098 0.607394 H\n0.628583 0.953903 0.107394 H\n0.651942 0.268956 0.964087 H\n0.348059 0.731044 0.035913 H\n0.432563 0.288293 0.143754 H\n0.371418 0.953903 0.392607 H\n0.567439 0.288293 0.356246 H\n0.651942 0.731044 0.464087 H\n0.432563 0.711708 0.643755 H\n0.567439 0.711708 0.856246 H\n0.371418 0.046098 0.892607 H\n0.348060 0.268956 0.535914 H\n0.157268 0.280349 0.505551 O\n0.714393 0.844697 0.056704 O\n0.500001 0.383052 0.250000 O\n0.842733 0.280349 0.994450 O\n0.842733 0.719652 0.494450 O\n0.157268 0.719652 0.005550 O\n0.285608 0.844697 0.443296 O\n0.500001 0.616949 0.750000 O\n0.285608 0.155304 0.943297 O\n0.714393 0.155304 0.556704 O\n",
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{
"id": "jvasp-48921",
"created_at": "2022-09-04T14:35:47.341901Z",
"updated_at": "2022-09-04T14:35:47.341926Z",
"structure_string": "Li6 Fe1 O5 F1\n1.0\n5.452032 0.120005 0.049819\n2.638528 4.872090 0.006254\n2.520553 1.636130 4.636001\nLi Fe O F\n6 1 5 1\ndirect\n0.692207 0.465525 0.055338 Li\n0.511787 0.086030 0.748709 Li\n0.914002 0.306352 0.508378 Li\n0.077555 0.706013 0.472231 Li\n0.518247 0.914641 0.267575 Li\n0.256520 0.487509 0.925841 Li\n0.036104 0.987569 0.961646 Fe\n0.359425 0.808626 0.089285 O\n0.923783 0.667347 0.211840 O\n0.209506 0.888687 0.647624 O\n0.101488 0.341098 0.789952 O\n0.656160 0.211697 0.918607 O\n0.778215 0.129264 0.385406 F\n",
"nsites": 13,
"nelements": 4,
"elements": [
"Li",
"Fe",
"O",
"F"
],
"chemical_system": "F-Fe-Li-O",
"density": 2.69143423395261,
"density_atomic": 0.1072372144240593,
"volume": 121.22657297486994,
"volume_molar": 5.6157191254390675,
"formula_full": "Li6 Fe1 O5 F1",
"formula_reduced": "Li6FeO5F",
"formula_anonymous": "ABC5D6",
"energy_above_hull": 1.6859571755769232,
"spacegroup": 1
}
]
}