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{
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{
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"structure_string": "Y4 Mn2 Ni2 O12\n1.0\n5.224258 0.000000 0.025807\n0.000000 5.581597 0.000000\n0.038348 0.000000 7.492605\nY Mn Ni O\n4 2 2 12\ndirect\n0.980177 0.074266 0.249166 Y\n0.019824 0.925735 0.750835 Y\n0.480177 0.425734 0.749166 Y\n0.519824 0.574266 0.250835 Y\n0.000000 0.500000 0.500000 Mn\n0.500000 0.000000 0.000000 Mn\n0.000000 0.500000 0.000000 Ni\n0.500000 0.000000 0.500001 Ni\n0.605728 0.033344 0.755967 O\n0.894273 0.533344 0.744034 O\n0.198991 0.187937 0.948919 O\n0.682453 0.293656 0.055088 O\n0.817548 0.793656 0.444913 O\n0.317548 0.706345 0.944913 O\n0.182453 0.206345 0.555088 O\n0.698991 0.312064 0.448919 O\n0.801010 0.812064 0.051082 O\n0.301010 0.687937 0.551082 O\n0.105728 0.466656 0.255967 O\n0.394272 0.966657 0.244034 O\n",
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{
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"structure_string": "Na4 P4 H16 O20\n1.0\n7.345215 0.000000 0.000000\n0.000000 7.563727 0.000000\n0.000000 0.000000 7.823493\nNa P H O\n4 4 16 20\ndirect\n0.981331 0.502003 0.485345 Na\n0.481331 0.997998 0.985345 Na\n0.981331 0.002003 0.014655 Na\n0.481331 0.497998 0.514654 Na\n0.746531 0.375158 0.876696 P\n0.246531 0.124842 0.376696 P\n0.746531 0.875158 0.623304 P\n0.246531 0.624842 0.123304 P\n0.458710 0.448548 0.891001 H\n0.850122 0.210538 0.658174 H\n0.850122 0.710538 0.841826 H\n0.958710 0.051453 0.391001 H\n0.209840 0.694720 0.771179 H\n0.958710 0.551453 0.108998 H\n0.722577 0.720921 0.090445 H\n0.222577 0.779079 0.590445 H\n0.722577 0.220921 0.409555 H\n0.709841 0.305280 0.228821 H\n0.222577 0.279079 0.909555 H\n0.350122 0.289462 0.158174 H\n0.350122 0.789462 0.341826 H\n0.709841 0.805281 0.271179 H\n0.209840 0.194720 0.728821 H\n0.458710 0.948548 0.608998 H\n0.733884 0.721083 0.501668 O\n0.827623 0.544552 0.954884 O\n0.864641 0.333501 0.712948 O\n0.553591 0.425368 0.797408 O\n0.364641 0.166499 0.212948 O\n0.327622 0.955449 0.454884 O\n0.211455 0.663696 0.648112 O\n0.553591 0.925368 0.702592 O\n0.233884 0.278917 0.498331 O\n0.827623 0.044552 0.545115 O\n0.053591 0.074633 0.297408 O\n0.711455 0.336304 0.351888 O\n0.733884 0.221083 -0.001668 O\n0.864641 0.833501 0.787052 O\n0.211455 0.163696 0.851887 O\n0.053591 0.574633 0.202592 O\n0.233884 0.778917 0.001668 O\n0.364641 0.666500 0.287052 O\n0.711455 0.836304 0.148112 O\n0.327622 0.455449 0.045116 O\n",
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{
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"created_at": "2022-09-04T14:36:03.783458Z",
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"structure_string": "Li4 Co2 B2 O8\n1.0\n3.475725 3.591041 0.000000\n-3.475725 3.591041 0.000000\n0.000000 0.000000 5.997381\nLi Co B O\n4 2 2 8\ndirect\n0.325826 0.674174 0.500000 Li\n0.191273 0.191273 0.750000 Li\n0.808727 0.808727 0.250000 Li\n0.674174 0.325826 0.000000 Li\n0.181590 0.181590 0.250000 Co\n0.818410 0.818410 0.750000 Co\n0.317286 0.682713 0.000000 B\n0.682713 0.317286 0.500000 B\n0.204544 0.806517 0.206196 O\n0.193482 0.795456 0.793803 O\n0.280160 0.387229 0.006686 O\n0.612771 0.719840 0.993314 O\n0.387229 0.280160 0.493314 O\n0.719840 0.612771 0.506686 O\n0.795456 0.193482 0.706196 O\n0.806517 0.204544 0.293803 O\n",
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{
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"created_at": "2022-09-04T14:36:06.929981Z",
"updated_at": "2022-09-04T14:36:06.929999Z",
"structure_string": "K4 H12 Se8 O24\n1.0\n15.955277 0.000000 0.000000\n0.000000 6.144284 -0.000000\n0.000000 0.000000 6.295120\nK H Se O\n4 12 8 24\ndirect\n0.500000 0.819218 0.750000 K\n0.000000 0.680781 0.250000 K\n0.500000 0.180782 0.250000 K\n0.000000 0.319218 0.750000 K\n0.500000 0.383949 0.750000 H\n0.000000 0.116051 0.250000 H\n0.500000 0.616050 0.250000 H\n0.000000 0.883949 0.750000 H\n0.175692 0.436070 0.464308 H\n0.324308 0.063930 0.964308 H\n0.675692 0.063930 0.535692 H\n0.824308 0.436070 0.035692 H\n0.824308 0.563930 0.535692 H\n0.675692 0.936069 0.035692 H\n0.324308 0.936069 0.464308 H\n0.175692 0.563930 0.964308 H\n0.347972 0.320674 0.699152 Se\n0.652028 0.320674 0.800848 Se\n0.847972 0.179326 0.300848 Se\n0.152028 0.179326 0.199152 Se\n0.652028 0.679326 0.300848 Se\n0.347972 0.679326 0.199152 Se\n0.152028 0.820673 0.699152 Se\n0.847972 0.820673 0.800848 Se\n0.712360 0.186009 0.597293 O\n0.787640 0.313990 0.097293 O\n0.787640 0.686009 0.597293 O\n0.712360 0.813990 0.097293 O\n0.287640 0.813990 0.402707 O\n0.212360 0.686009 0.902707 O\n0.064652 0.105494 0.354540 O\n0.435348 0.394505 0.854540 O\n0.564652 0.394505 0.645460 O\n0.935348 0.105494 0.145460 O\n0.935348 0.894505 0.645460 O\n0.435348 0.605494 0.354540 O\n0.064652 0.894505 0.854540 O\n0.111888 0.392989 0.062870 O\n0.388112 0.107011 0.562870 O\n0.611888 0.107011 0.937130 O\n0.888112 0.392989 0.437130 O\n0.888112 0.607011 0.937130 O\n0.611888 0.892989 0.437130 O\n0.388112 0.892989 0.062870 O\n0.111888 0.607011 0.562870 O\n0.287640 0.186009 0.902707 O\n0.564652 0.605494 0.145460 O\n0.212360 0.313990 0.402707 O\n",
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"structure_string": "Na10 P6 H4 O22\n1.0\n10.698082 0.064896 -1.643838\n-0.683893 6.864147 -5.250240\n0.040453 -0.137504 6.860797\nNa P H O\n10 6 4 22\ndirect\n0.244953 0.000879 0.085108 Na\n0.755047 0.999123 0.914894 Na\n0.250493 0.583967 0.539854 Na\n0.749506 0.416035 0.460147 Na\n0.246700 0.562385 0.013936 Na\n0.753299 0.437616 0.986066 Na\n0.495715 0.779242 0.451731 Na\n0.504285 0.220759 0.548271 Na\n0.006525 0.815546 0.521070 Na\n-0.006525 0.184455 0.478932 Na\n0.027399 0.317424 0.116520 P\n0.466369 0.311426 0.110901 P\n0.972601 0.682577 0.883481 P\n0.280563 0.048348 0.623468 P\n0.719437 0.951654 0.376533 P\n0.533631 0.688575 0.889101 P\n0.500000 0.000000 0.000000 H\n0.000000 0.500000 0.000000 H\n0.975203 0.975413 0.943188 H\n0.024797 0.024589 0.056814 H\n0.807051 0.792256 0.320159 O\n0.192949 0.207746 0.679843 O\n0.871130 0.714175 0.735115 O\n0.128870 0.285827 0.264886 O\n0.065658 0.518415 0.174776 O\n0.894830 0.318619 0.175958 O\n0.934342 0.481587 0.825225 O\n0.600675 0.387069 0.156447 O\n0.105170 0.681382 0.824044 O\n0.399325 0.612933 0.843555 O\n0.581669 0.825034 0.193831 O\n0.543308 0.844151 0.841888 O\n0.378993 0.472988 0.243509 O\n0.621007 0.527013 0.756493 O\n0.758163 0.082602 0.315081 O\n0.241837 0.917400 0.684920 O\n0.680418 0.065309 0.635780 O\n0.319582 0.934693 0.364221 O\n0.418331 0.174968 0.806170 O\n0.994323 0.841744 0.178550 O\n0.456692 0.155851 0.158114 O\n0.005677 0.158257 0.821452 O\n",
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"structure_string": "Sr4 Li4 Fe4 F24\n1.0\n5.227057 0.000000 -0.194495\n0.000000 8.676328 0.000000\n0.020553 0.000000 10.260154\nSr Li Fe F\n4 4 4 24\ndirect\n0.251928 0.285767 0.499857 Sr\n0.748073 0.785767 0.000143 Sr\n0.251927 0.214234 0.999856 Sr\n0.748072 0.714234 0.500143 Sr\n0.285684 0.919385 0.740075 Li\n0.714316 0.419385 0.759924 Li\n0.714316 0.080615 0.259924 Li\n0.285684 0.580615 0.240075 Li\n0.784466 0.417601 0.250304 Fe\n0.215534 0.917601 0.249695 Fe\n0.784466 0.082399 0.750304 Fe\n0.215534 0.582399 0.749695 Fe\n0.074485 0.092921 0.648381 F\n0.490023 0.547074 0.638313 F\n0.391997 0.773812 0.353078 F\n0.509977 0.452927 0.361686 F\n0.006426 0.457516 0.638880 F\n0.074486 0.407079 0.148382 F\n0.608003 0.226188 0.646922 F\n0.006426 0.042485 0.138880 F\n0.364382 0.420485 0.847813 F\n0.993574 0.542485 0.361119 F\n0.880103 0.247889 0.354216 F\n0.635617 0.579516 0.152186 F\n0.993574 0.957516 0.861119 F\n0.490023 0.952927 0.138313 F\n0.635617 0.920485 0.652186 F\n0.364383 0.079516 0.347813 F\n0.119897 0.752112 0.645784 F\n0.509976 0.047074 0.861686 F\n0.880103 0.252111 0.854215 F\n0.925515 0.907079 0.351618 F\n0.119897 0.747889 0.145784 F\n0.391996 0.726188 0.853077 F\n0.925514 0.592921 0.851618 F\n0.608004 0.273812 0.146922 F\n",
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"volume_molar": 7.784448478221861,
"formula_full": "Sr4 Li4 Fe4 F24",
"formula_reduced": "SrLiFeF6",
"formula_anonymous": "ABCD6",
"energy_above_hull": 0.018457056111111,
"spacegroup": 14
},
{
"id": "jvasp-108157",
"created_at": "2022-09-04T14:36:10.581190Z",
"updated_at": "2022-09-04T14:36:10.581212Z",
"structure_string": "Ba1 La1 Mn2 O6\n1.0\n4.797501 0.000000 2.769838\n1.599167 4.523127 2.769838\n-0.000000 -0.000000 5.539677\nBa La Mn O\n1 1 2 6\ndirect\n0.500000 0.500000 0.500000 Ba\n0.000000 0.000000 0.000000 La\n0.750000 0.750001 0.750001 Mn\n0.250000 0.250000 0.250000 Mn\n0.000000 0.000000 0.500000 O\n0.500000 0.500000 0.000000 O\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.000000 O\n0.500000 0.000000 0.500001 O\n0.000000 0.500000 -0.000000 O\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Ba",
"La",
"Mn",
"O"
],
"chemical_system": "Ba-La-Mn-O",
"density": 6.659665221761599,
"density_atomic": 0.08318819493950974,
"volume": 120.20936392803685,
"volume_molar": 7.239177102447044,
"formula_full": "Ba1 La1 Mn2 O6",
"formula_reduced": "BaLaMn2O6",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 2.677933645275862,
"spacegroup": 225
},
{
"id": "jvasp-48915",
"created_at": "2022-09-04T14:36:08.342761Z",
"updated_at": "2022-09-04T14:36:08.342771Z",
"structure_string": "Li4 Mn2 O2 F6\n1.0\n0.000000 3.038346 -0.069694\n5.076930 0.000000 0.000000\n0.000000 -0.230239 -9.344325\nLi Mn O F\n4 2 2 6\ndirect\n0.500458 0.771688 0.178406 Li\n0.500458 0.228312 0.678406 Li\n0.499288 0.235625 0.312068 Li\n0.499288 0.764375 0.812068 Li\n0.000564 0.746935 0.483221 Mn\n0.000564 0.253065 0.983222 Mn\n0.500838 0.867283 0.385199 O\n0.500838 0.132717 0.885199 O\n-0.000353 0.397717 0.384842 F\n-0.000353 0.602283 0.884842 F\n0.000239 0.968015 0.133656 F\n0.498970 0.418656 0.122608 F\n0.000239 0.031985 0.633656 F\n0.498970 0.581344 0.622609 F\n",
"nsites": 14,
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"elements": [
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],
"chemical_system": "F-Li-Mn-O",
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"density_atomic": 0.09707252130253452,
"volume": 144.22207038764188,
"volume_molar": 6.203754346950051,
"formula_full": "Li4 Mn2 O2 F6",
"formula_reduced": "Li2MnOF3",
"formula_anonymous": "ABC2D3",
"energy_above_hull": 0.8638673698399013,
"spacegroup": 26
}
]
}