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{
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{
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"updated_at": "2022-09-04T14:38:28.529418Z",
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"structure_string": "Ca6 La6 B10 O30\n1.0\n10.549237 0.000000 -0.000000\n-5.274619 9.135907 0.000000\n-0.000000 0.000000 6.395150\nCa La B O\n6 6 10 30\ndirect\n0.526812 0.473188 0.261793 Ca\n0.053624 0.526812 0.761793 Ca\n0.473188 0.946377 0.761793 Ca\n0.526812 0.053624 0.261793 Ca\n0.946377 0.473188 0.261793 Ca\n0.473188 0.526812 0.761793 Ca\n0.843715 0.156285 0.580823 La\n0.156285 0.312571 0.080823 La\n0.843715 0.687430 0.580823 La\n0.312571 0.156285 0.580823 La\n0.156285 0.843715 0.080823 La\n0.687430 0.843715 0.080823 La\n0.000000 0.000000 0.748216 B\n0.199063 0.800937 0.547159 B\n0.333333 0.666667 0.098751 B\n0.666667 0.333333 0.598751 B\n0.000000 0.000000 0.248216 B\n0.800937 0.199063 0.047159 B\n0.601874 0.800937 0.547159 B\n0.199063 0.398126 0.547159 B\n0.800937 0.601874 0.047159 B\n0.398126 0.199063 0.047159 B\n0.075637 0.924363 0.741159 O\n0.151274 0.075637 0.241159 O\n0.924363 0.848727 0.241159 O\n0.075637 0.151274 0.741159 O\n0.590153 0.180306 0.597965 O\n0.924363 0.075637 0.241159 O\n0.180306 0.590153 0.097965 O\n0.373448 0.301548 0.945518 O\n0.848727 0.924363 0.741159 O\n0.409847 0.819694 0.097965 O\n0.698452 0.071900 0.945518 O\n0.071900 0.373448 0.445518 O\n0.819694 0.409847 0.597965 O\n0.409847 0.590153 0.097965 O\n0.227026 0.772974 0.745442 O\n0.454053 0.227026 0.245442 O\n0.772974 0.545948 0.245442 O\n0.772974 0.227026 0.245442 O\n0.227026 0.454053 0.745442 O\n0.928100 0.626552 0.945518 O\n0.545948 0.772974 0.745442 O\n0.698452 0.626552 0.945518 O\n0.928100 0.301548 0.945518 O\n0.590153 0.409847 0.597965 O\n0.301548 0.373448 0.445518 O\n0.373448 0.071900 0.945518 O\n0.301548 0.928100 0.445518 O\n0.626552 0.698452 0.445518 O\n0.626552 0.928100 0.445518 O\n0.071900 0.698452 0.445518 O\n",
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{
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"created_at": "2022-09-04T14:38:26.599744Z",
"updated_at": "2022-09-04T14:38:26.599768Z",
"structure_string": "Li5 Mn3 O5 F3\n1.0\n5.075330 -0.003771 -2.655104\n-1.580527 4.916602 -2.754606\n0.003095 -0.019115 5.982829\nLi Mn O F\n5 3 5 3\ndirect\n0.877733 0.122581 0.247005 Li\n0.864431 0.131377 0.741249 Li\n0.854108 0.603973 0.725653 Li\n0.388011 0.135827 0.271093 Li\n0.377976 0.613570 0.740670 Li\n0.860718 0.611990 0.220394 Mn\n0.375381 0.626525 0.251268 Mn\n0.383259 0.133317 0.749259 Mn\n0.607546 0.386530 0.227355 O\n0.122787 0.405310 0.249621 O\n0.631315 0.850339 0.258375 O\n0.616626 0.368637 0.739742 O\n0.144628 0.868004 0.284707 O\n0.659110 0.878301 0.790023 F\n0.145066 0.891105 0.791647 F\n0.091293 0.372603 0.711931 F\n",
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{
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"structure_string": "H28 C12 O12\n1.0\n4.374837 0.000000 -2.265654\n0.000000 18.138726 0.000000\n-0.085453 0.000000 4.856830\nH C O\n28 12 12\ndirect\n0.670669 0.510170 0.242481 H\n0.129549 0.630583 -0.023999 H\n0.870451 0.130583 0.024000 H\n0.049849 0.206111 0.778986 H\n0.571077 0.778472 0.219530 H\n0.428925 0.278472 0.780472 H\n0.763043 0.849268 0.647794 H\n0.236958 0.349268 0.352208 H\n0.127282 0.919444 0.031699 H\n0.872720 0.419444 0.968302 H\n0.021808 0.018207 0.257622 H\n0.978194 0.518207 0.742379 H\n0.584971 0.609757 -0.014769 H\n0.415030 0.109757 0.014770 H\n-0.049848 0.706111 0.221014 H\n0.615259 0.065170 0.386294 H\n0.329332 0.010170 0.757521 H\n0.425810 0.469368 0.378252 H\n0.431862 0.390271 0.991772 H\n0.568140 0.890271 0.008230 H\n0.892641 0.325272 0.627861 H\n0.574191 0.969368 0.621749 H\n0.859717 0.247032 0.214661 H\n0.140284 0.747032 0.785341 H\n0.395650 0.186055 0.409737 H\n0.604352 0.686055 0.590265 H\n0.107360 0.825272 0.372141 H\n0.384743 0.565170 0.613708 H\n0.649205 0.251650 0.239512 C\n0.378187 0.611879 0.754209 C\n0.621814 0.111879 0.245792 C\n0.380425 0.683393 0.589501 C\n0.619577 0.183393 0.410501 C\n0.350796 0.751650 0.760490 C\n0.331015 0.824051 0.587115 C\n0.351032 0.892063 0.784915 C\n0.648970 0.392063 0.215087 C\n0.351669 0.963983 0.622899 C\n0.648332 0.463983 0.377103 C\n0.668986 0.324051 0.412886 C\n0.100324 0.966233 0.308281 O\n0.899677 0.466233 0.691720 O\n0.103434 0.603135 0.785800 O\n0.896567 0.103134 0.214201 O\n0.149102 0.681892 0.265937 O\n0.615657 0.750696 0.066304 O\n0.384344 0.250696 0.933697 O\n0.561080 0.828119 0.487103 O\n0.438921 0.328118 0.512899 O\n0.905285 0.388070 0.151767 O\n0.850899 0.181892 0.734064 O\n0.094716 0.888070 0.848235 O\n",
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"structure_string": "K6 Sb14 S6 O18\n1.0\n14.473619 0.000001 -0.000000\n-7.236811 12.534522 0.000000\n-0.000000 -0.000000 5.672816\nK Sb S O\n6 14 6 18\ndirect\n0.708001 0.897580 0.640142 K\n0.189580 0.291999 0.640142 K\n0.291999 0.102420 0.140141 K\n0.897580 0.189579 0.140141 K\n0.810420 0.708000 0.140141 K\n0.102420 0.810420 0.640142 K\n0.333333 0.666667 0.751911 Sb\n0.666667 0.333333 0.251911 Sb\n0.719021 0.167187 0.645996 Sb\n0.167187 0.448166 0.145994 Sb\n0.448166 0.280979 0.645996 Sb\n0.612938 0.596971 0.633828 Sb\n0.984033 0.387062 0.633828 Sb\n0.387062 0.403029 0.133828 Sb\n0.403029 0.015966 0.633828 Sb\n0.015967 0.612938 0.133828 Sb\n0.596971 0.984033 0.133828 Sb\n0.832813 0.551834 0.645996 Sb\n0.551834 0.719021 0.145994 Sb\n0.280979 0.832813 0.145994 Sb\n0.164243 0.630106 0.571756 S\n0.835757 0.369894 0.071755 S\n0.534137 0.164243 0.071755 S\n0.465863 0.835757 0.571756 S\n0.630106 0.465863 0.071755 S\n0.369894 0.534136 0.571756 S\n0.935239 0.647432 0.890304 O\n0.936953 0.640734 0.388892 O\n0.712195 0.064761 0.890304 O\n0.226893 0.349900 0.126149 O\n0.703781 0.063047 0.388892 O\n0.123006 0.773107 0.126149 O\n0.773107 0.650100 0.626149 O\n0.064761 0.352568 0.390303 O\n0.352568 0.287805 0.890304 O\n0.359266 0.296219 0.388892 O\n0.640734 0.703781 0.888893 O\n0.647432 0.712194 0.390303 O\n0.650100 0.876994 0.126149 O\n0.349900 0.123006 0.626149 O\n0.063047 0.359266 0.888893 O\n0.876994 0.226893 0.626149 O\n0.287805 0.935239 0.390303 O\n0.296219 0.936952 0.888893 O\n",
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"structure_string": "Mn6 Cr6 O16\n1.0\n6.001397 0.037135 0.076182\n2.943210 4.928089 1.734563\n-0.080418 0.077350 10.278116\nMn Cr O\n6 6 16\ndirect\n0.812496 0.375004 0.437500 Mn\n0.312504 0.374998 0.937500 Mn\n0.505841 0.995981 0.502000 Mn\n0.119153 0.754024 0.373001 Mn\n0.625530 0.751157 0.872090 Mn\n-0.000528 0.998841 0.002910 Mn\n0.066940 0.371657 0.687962 Cr\n0.558062 0.378339 0.187038 Cr\n0.066928 0.873276 0.687960 Cr\n0.566937 0.372565 0.687744 Cr\n0.058064 0.377435 0.187257 Cr\n0.558074 0.876728 0.187039 Cr\n0.204956 0.143855 0.065045 O\n0.420025 0.163762 0.809970 O\n0.914094 0.163508 0.301206 O\n0.976142 0.607030 0.809662 O\n0.451358 0.625321 0.298208 O\n0.710900 0.128566 0.573816 O\n0.710903 0.586499 0.573793 O\n0.933558 0.135848 0.794609 O\n0.173634 0.124684 0.576791 O\n0.648860 0.142969 0.065339 O\n0.199273 0.608687 0.583157 O\n0.691443 0.614153 0.080390 O\n0.914098 0.621436 0.301182 O\n0.425727 0.141313 0.291843 O\n0.204976 0.586238 0.065029 O\n0.420044 0.606143 0.809954 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
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],
"chemical_system": "Cr-Mn-O",
"density": 4.933878411015772,
"density_atomic": 0.0926865722271067,
"volume": 302.09338124396885,
"volume_molar": 6.4973173732697305,
"formula_full": "Mn6 Cr6 O16",
"formula_reduced": "Mn3Cr3O8",
"formula_anonymous": "A3B3C8",
"energy_above_hull": 3.956631566009852,
"spacegroup": 166
},
{
"id": "jvasp-116516",
"created_at": "2022-09-04T14:38:43.490945Z",
"updated_at": "2022-09-04T14:38:43.490967Z",
"structure_string": "Li6 V6 O16\n1.0\n5.865080 -0.000022 -0.000004\n-2.932556 4.732811 -1.720016\n-0.000000 -0.205705 10.069035\nLi V O\n6 6 16\ndirect\n0.440003 0.880006 0.310016 Li\n0.940002 0.880004 0.810016 Li\n-0.011455 0.495131 0.002420 Li\n0.488545 0.495131 0.502420 Li\n0.506587 0.495132 0.002420 Li\n0.006587 0.495132 0.502419 Li\n0.753773 0.507547 0.278891 V\n0.253774 0.507549 0.778891 V\n0.063442 0.126885 0.186535 V\n0.471110 0.942221 -0.003754 V\n0.563444 0.126888 0.686536 V\n0.971110 0.942221 0.496247 V\n0.141790 0.283580 0.868363 O\n0.111373 0.754704 0.372660 O\n0.611372 0.754703 0.872659 O\n0.881634 0.763269 0.608225 O\n0.381633 0.763267 0.108224 O\n0.641791 0.283582 0.368364 O\n0.382005 0.247842 0.126072 O\n0.619380 0.238762 0.868796 O\n0.865838 0.247843 0.126073 O\n0.365838 0.247844 0.626072 O\n0.881183 0.762368 0.130620 O\n0.381183 0.762368 0.630619 O\n0.143328 0.754699 0.872658 O\n0.119381 0.238762 0.368796 O\n0.882005 0.247843 0.626071 O\n0.643329 0.754701 0.372659 O\n",
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"elements": [
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],
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"density_atomic": 0.10092867496370755,
"volume": 277.42363614768925,
"volume_molar": 5.966729239401461,
"formula_full": "Li6 V6 O16",
"formula_reduced": "Li3V3O8",
"formula_anonymous": "A3B3C8",
"energy_above_hull": 2.8604350428571426,
"spacegroup": 44
},
{
"id": "jvasp-116461",
"created_at": "2022-09-04T14:38:47.308771Z",
"updated_at": "2022-09-04T14:38:47.308800Z",
"structure_string": "Zn3 Mo3 O8\n1.0\n5.374950 0.389120 3.496471\n2.026257 4.993575 3.496471\n0.478746 0.348179 6.405271\nZn Mo O\n3 3 8\ndirect\n0.000000 0.000000 0.000000 Zn\n0.366137 0.366137 0.366121 Zn\n0.633864 0.633863 0.633878 Zn\n0.000000 0.000000 0.500000 Mo\n0.500000 -0.000000 -0.000000 Mo\n0.000000 0.500000 -0.000000 Mo\n0.248417 0.248416 0.248755 O\n0.754463 0.754462 0.228973 O\n0.227811 0.755371 0.756426 O\n0.755372 0.227810 0.756426 O\n0.751585 0.751583 0.751244 O\n0.245538 0.245538 0.771026 O\n0.772190 0.244628 0.243573 O\n0.244629 0.772189 0.243573 O\n",
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],
"chemical_system": "Mo-O-Zn",
"density": 6.55333524577139,
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"volume": 155.0843876274454,
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"formula_full": "Zn3 Mo3 O8",
"formula_reduced": "Zn3Mo3O8",
"formula_anonymous": "A3B3C8",
"energy_above_hull": 2.746514778571429,
"spacegroup": 166
}
]
}