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{
"id": "jvasp-52119",
"created_at": "2022-09-04T14:37:08.385582Z",
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"structure_string": "Mn2 Re2 O8\n1.0\n0.000000 4.624848 -0.032560\n5.633897 0.000000 0.000000\n0.000000 -0.199697 -5.071016\nMn Re O\n2 2 8\ndirect\n0.500000 0.661926 0.750001 Mn\n0.500000 0.338074 0.250000 Mn\n-0.000001 0.167917 0.750001 Re\n-0.000000 0.832084 0.250000 Re\n0.266348 0.378722 0.901611 O\n0.733652 0.378722 0.598390 O\n0.733652 0.621278 0.098390 O\n0.266348 0.621278 0.401610 O\n0.221303 0.890870 0.933023 O\n0.778696 0.890870 0.566978 O\n0.221304 0.109130 0.433022 O\n0.778697 0.109130 0.066978 O\n",
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{
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"structure_string": "Ca6 Co4 O14\n1.0\n5.233514 0.000000 -0.000000\n-0.000000 5.008305 -1.350909\n-0.000000 0.031499 10.076020\nCa Co O\n6 4 14\ndirect\n0.705283 0.757239 0.000000 Ca\n0.205284 0.242762 0.000000 Ca\n0.785988 0.565990 0.625916 Ca\n0.285989 0.434011 0.374084 Ca\n0.785988 0.940073 0.374084 Ca\n0.285989 0.059928 0.625916 Ca\n0.748631 0.346697 0.193358 Co\n0.248631 0.653305 0.806642 Co\n0.248631 0.846662 0.193358 Co\n0.748631 0.153339 0.806642 Co\n0.258027 0.681812 0.000000 O\n0.758026 0.318189 0.000000 O\n0.452029 0.131740 0.168738 O\n0.952029 0.868261 0.831263 O\n0.043965 0.562209 0.217485 O\n0.543965 0.437792 0.782515 O\n0.247730 0.983845 0.390434 O\n0.043965 0.344723 0.782515 O\n0.747730 0.406590 0.390434 O\n0.247730 0.593411 0.609566 O\n0.952029 0.036998 0.168738 O\n0.747730 0.016156 0.609566 O\n0.543965 0.655278 0.217485 O\n0.452029 0.963003 0.831263 O\n",
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{
"id": "jvasp-34179",
"created_at": "2022-09-04T14:37:27.410427Z",
"updated_at": "2022-09-04T14:37:27.410450Z",
"structure_string": "Mn2 Re2 O8\n1.0\n0.000000 4.624814 -0.032595\n5.633409 0.000000 0.000000\n0.000000 -0.199673 -5.071037\nMn Re O\n2 2 8\ndirect\n0.500000 0.661933 0.750001 Mn\n0.500000 0.338068 0.250001 Mn\n0.000000 0.167913 0.750000 Re\n0.000000 0.832088 0.250000 Re\n0.266378 0.378722 0.901591 O\n0.733622 0.378722 0.598411 O\n0.733621 0.621278 0.098410 O\n0.266378 0.621278 0.401591 O\n0.221326 0.890857 0.933005 O\n0.778674 0.890857 0.566997 O\n0.221325 0.109143 0.433004 O\n0.778674 0.109143 0.066997 O\n",
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{
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"created_at": "2022-09-04T14:38:05.143192Z",
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"structure_string": "Li4 Fe3 Co1 O8\n1.0\n5.070396 -0.005557 0.003128\n-0.031055 5.460676 -0.001055\n-0.013624 -0.028888 6.363736\nLi Fe Co O\n4 3 1 8\ndirect\n0.994292 0.083994 0.625880 Li\n0.498934 0.418462 0.123279 Li\n0.994707 0.582287 0.876617 Li\n0.499045 0.915814 0.374612 Li\n0.004677 0.082431 0.122781 Fe\n0.495901 0.414932 0.629761 Fe\n0.998091 0.583444 0.375806 Fe\n0.502989 0.914787 0.870720 Co\n0.366432 0.069497 0.110125 O\n0.390540 0.091780 0.638735 O\n0.885703 0.412017 0.129643 O\n0.874527 0.423110 0.621010 O\n0.374991 0.573065 0.381582 O\n0.390229 0.592215 0.862739 O\n0.887138 0.915174 0.368865 O\n0.868208 0.926989 0.887849 O\n",
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{
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"structure_string": "Li4 V3 Fe1 O10\n1.0\n6.611105 0.000000 0.000000\n0.000000 6.611105 0.000000\n0.000000 -0.000000 4.535157\nLi V Fe O\n4 3 1 10\ndirect\n0.759481 0.759481 0.000000 Li\n0.759481 0.240519 0.000000 Li\n0.240519 0.240519 0.000000 Li\n0.240519 0.759481 0.000000 Li\n0.000000 0.500000 0.612789 V\n0.500000 0.000000 0.387212 V\n0.500000 0.500000 0.500000 V\n0.000000 0.000000 0.500000 Fe\n0.500000 0.287863 0.267332 O\n0.500000 0.712138 0.267332 O\n0.287863 0.500000 0.732669 O\n0.231067 0.000000 0.255986 O\n0.768933 0.000000 0.255986 O\n0.000000 0.231067 0.744015 O\n0.000000 0.500000 0.244544 O\n0.500000 0.000000 0.755456 O\n0.000000 0.768933 0.744015 O\n0.712138 0.500000 0.732669 O\n",
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{
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"created_at": "2022-09-04T14:36:54.725227Z",
"updated_at": "2022-09-04T14:36:54.725254Z",
"structure_string": "Hf4 Cr4 O16\n1.0\n4.668257 0.000000 0.000000\n-0.000000 4.877484 0.000000\n0.000000 0.000000 11.606935\nHf Cr O\n4 4 16\ndirect\n0.000000 0.749999 0.172388 Hf\n0.000000 0.250000 0.827612 Hf\n0.500000 0.749999 0.672388 Hf\n0.500000 0.250000 0.327612 Hf\n0.000000 0.749999 0.435093 Cr\n0.000000 0.250000 0.564908 Cr\n0.500000 0.250000 0.064908 Cr\n0.500000 0.749999 0.935093 Cr\n0.272013 0.428964 0.946627 O\n0.272013 0.928964 0.053374 O\n0.227987 0.928964 0.553374 O\n0.227987 0.428964 0.446626 O\n0.276467 0.911375 0.815288 O\n0.276467 0.411375 0.184713 O\n0.723534 0.588624 0.815288 O\n0.727988 0.071036 0.946627 O\n0.772013 0.571035 0.553374 O\n0.772013 0.071036 0.446626 O\n0.223533 0.411375 0.684713 O\n0.727988 0.571035 0.053374 O\n0.776467 0.088625 0.684713 O\n0.776467 0.588624 0.315287 O\n0.723534 0.088625 0.184713 O\n0.223533 0.911375 0.315287 O\n",
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{
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"created_at": "2022-09-04T14:35:44.604485Z",
"updated_at": "2022-09-04T14:35:44.604510Z",
"structure_string": "Be1 V1 Co4\n1.0\n-0.000000 3.208676 3.208676\n3.208676 0.000000 3.208676\n3.208676 3.208676 0.000000\nBe V Co\n1 1 4\ndirect\n0.000000 0.000000 0.000000 Be\n0.250000 0.250000 0.250000 V\n0.122754 0.625750 0.625750 Co\n0.625750 0.625750 0.625750 Co\n0.625750 0.122754 0.625750 Co\n0.625750 0.625750 0.122754 Co\n",
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{
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"updated_at": "2022-09-04T14:38:06.088217Z",
"structure_string": "Li4 Mn3 Nb1 P4 O16\n1.0\n0.000000 4.734154 0.011076\n6.147317 0.000000 0.000000\n0.000000 -0.026905 -10.594161\nLi Mn Nb P O\n4 3 1 4 16\ndirect\n0.006828 0.246874 0.991715 Li\n0.006828 0.753126 0.991715 Li\n0.496268 0.747601 0.501964 Li\n0.496268 0.252400 0.501964 Li\n0.029980 0.000000 0.720078 Mn\n0.474990 0.000000 0.219145 Mn\n0.533628 0.500000 0.780815 Mn\n0.976066 0.500000 0.274724 Nb\n0.906536 0.000000 0.414750 P\n0.589542 0.000000 0.909582 P\n0.417259 0.500000 0.085267 P\n0.084992 0.500000 0.595262 P\n0.767297 0.800180 0.346051 O\n0.761037 0.500000 0.597484 O\n0.741254 0.500000 0.083857 O\n0.721426 0.201171 0.840435 O\n0.721426 0.798829 0.840435 O\n0.715239 0.000000 0.045534 O\n0.286650 0.500000 0.950981 O\n0.218924 0.298645 0.663708 O\n0.286036 0.297409 0.155372 O\n0.265028 0.000000 0.906203 O\n0.229614 0.000000 0.407815 O\n0.218924 0.701355 0.663708 O\n0.767297 0.199820 0.346051 O\n0.209614 0.500000 0.459492 O\n0.286036 0.702591 0.155372 O\n0.784983 0.000000 0.550517 O\n",
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{
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"structure_string": "Na1 Mn1 O2\n1.0\n2.778431 -0.000001 0.740020\n1.315453 2.862626 0.646941\n0.011771 0.002520 5.541017\nNa Mn O\n1 1 2\ndirect\n0.499999 0.500002 0.500000 Na\n-0.000004 0.000004 0.000002 Mn\n0.297289 0.197586 0.207834 O\n0.702712 0.802415 0.792166 O\n",
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{
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"created_at": "2022-09-04T14:36:10.799926Z",
"updated_at": "2022-09-04T14:36:10.799955Z",
"structure_string": "Li2 Co6 O2 F10\n1.0\n5.958807 -0.011053 -0.039958\n-0.247698 6.057440 -0.016483\n-0.189469 -0.268933 6.103568\nLi Co O F\n2 6 2 10\ndirect\n0.506637 0.499502 0.494190 Li\n0.995228 0.988763 0.986642 Li\n0.277347 0.100152 0.561497 Co\n0.928955 0.455041 0.756030 Co\n0.409743 0.727529 0.910160 Co\n0.562535 0.239062 0.103037 Co\n0.067621 0.577849 0.235722 Co\n0.750356 0.948974 0.426944 Co\n0.541295 0.169444 0.401756 O\n0.091017 0.668937 0.940179 O\n0.080573 0.934958 0.323017 F\n0.314563 0.087772 0.904843 F\n0.928030 0.102882 0.694735 F\n0.591937 0.440545 0.816628 F\n0.181147 0.419356 0.528770 F\n0.817359 0.616632 0.461550 F\n0.452168 0.800365 0.599008 F\n0.907563 0.289355 0.097727 F\n0.417697 0.540187 0.197677 F\n0.678227 0.892707 0.059892 F\n",
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"created_at": "2022-09-04T14:35:49.384230Z",
"updated_at": "2022-09-04T14:35:49.384258Z",
"structure_string": "Mg16 Si16 O48\n1.0\n5.511450 -0.000000 0.000000\n0.000000 8.124339 0.000000\n0.000000 0.000000 19.671819\nMg Si O\n16 16 48\ndirect\n0.963118 0.558075 0.117967 Mg\n0.462895 0.942599 0.367871 Mg\n0.463118 0.441925 0.382033 Mg\n0.036882 0.441925 0.882034 Mg\n0.037105 0.942599 0.867871 Mg\n0.536882 0.558075 0.617967 Mg\n0.463118 0.941925 0.117967 Mg\n0.537105 0.057401 0.632129 Mg\n0.036882 0.941925 0.617967 Mg\n0.962895 0.557401 0.367871 Mg\n0.536882 0.058075 0.882034 Mg\n0.462895 0.442599 0.132129 Mg\n0.037105 0.442599 0.632129 Mg\n0.537105 0.557401 0.867871 Mg\n0.962895 0.057401 0.132129 Mg\n0.963118 0.058075 0.382033 Mg\n0.254703 0.649779 0.008438 Si\n0.750314 0.349816 0.241747 Si\n0.250314 0.650184 0.258253 Si\n0.245297 0.149779 0.991562 Si\n0.749686 0.849816 0.758253 Si\n0.745297 0.350221 0.991562 Si\n0.745297 0.850221 0.508438 Si\n0.249686 0.650184 0.758253 Si\n0.754703 0.850221 0.008438 Si\n0.750314 0.849816 0.258253 Si\n0.749686 0.349816 0.741747 Si\n0.754703 0.350221 0.491562 Si\n0.254703 0.149779 0.491562 Si\n0.245297 0.649779 0.508438 Si\n0.250314 0.150184 0.241747 Si\n0.249686 0.150184 0.741747 Si\n0.257323 0.485014 0.555126 O\n0.242677 0.985014 0.444874 O\n0.748386 0.880810 0.177403 O\n0.003673 0.257157 0.962008 O\n0.758468 0.014750 0.804922 O\n0.258468 0.985250 0.695078 O\n0.744398 0.382290 0.072328 O\n0.755602 0.382290 0.572328 O\n0.503673 0.742843 0.537993 O\n0.242677 0.485014 0.055126 O\n0.755602 0.882290 0.927672 O\n0.758468 0.514750 0.695078 O\n0.996326 0.742843 0.037993 O\n0.241532 0.985250 0.195078 O\n0.496327 0.257157 0.462007 O\n0.757323 0.014986 0.555126 O\n0.258468 0.485250 0.804922 O\n0.748386 0.380810 0.322597 O\n0.741532 0.014750 0.304922 O\n0.742677 0.014986 0.055126 O\n0.490177 0.259013 0.212142 O\n0.257323 0.985014 0.944874 O\n0.757323 0.514986 0.944874 O\n0.241532 0.485250 0.304922 O\n0.009823 0.759013 0.787858 O\n0.255602 0.617710 0.927672 O\n0.244398 0.617710 0.427672 O\n0.003673 0.757157 0.537993 O\n0.741532 0.514750 0.195078 O\n0.744398 0.882290 0.427672 O\n0.251614 0.619190 0.677403 O\n0.251614 0.119190 0.822597 O\n0.990177 0.240987 0.212142 O\n0.490177 0.759013 0.287858 O\n0.248386 0.619190 0.177403 O\n0.751614 0.880810 0.677403 O\n0.244398 0.117710 0.072328 O\n0.248386 0.119190 0.322597 O\n0.509823 0.240987 0.712142 O\n0.742677 0.514986 0.444874 O\n0.255602 0.117710 0.572328 O\n0.496327 0.757157 0.037993 O\n0.503673 0.242843 0.962008 O\n0.009823 0.259013 0.712142 O\n0.509823 0.740987 0.787858 O\n0.990177 0.740987 0.287858 O\n0.996326 0.242843 0.462007 O\n0.751614 0.380810 0.822597 O\n",
"nsites": 80,
"nelements": 3,
"elements": [
"Mg",
"Si",
"O"
],
"chemical_system": "Mg-O-Si",
"density": 3.0279972895727756,
"density_atomic": 0.09082210400676255,
"volume": 880.8428396906909,
"volume_molar": 6.630699460069319,
"formula_full": "Mg16 Si16 O48",
"formula_reduced": "MgSiO3",
"formula_anonymous": "ABC3",
"energy_above_hull": 1.44775163,
"spacegroup": 61
}
]
}