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{
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{
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{
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"structure_string": "Li4 Si2 Ni2 O8\n1.0\n4.862989 0.000000 0.000000\n0.000000 5.275621 0.000000\n0.000000 0.000000 6.311904\nLi Si Ni O\n4 2 2 8\ndirect\n0.007739 0.671791 0.249332 Li\n0.507739 0.328209 0.250668 Li\n0.007739 0.671791 0.750667 Li\n0.507739 0.328209 0.749332 Li\n0.498052 0.836248 0.000000 Si\n0.998052 0.163752 0.500000 Si\n0.013633 0.188400 0.000000 Ni\n0.513633 0.811600 0.500000 Ni\n0.157577 0.836792 0.000000 O\n0.605827 0.134230 0.000000 O\n0.104718 0.314350 0.285556 O\n0.604718 0.685650 0.214444 O\n0.105826 0.865770 0.500000 O\n0.657577 0.163208 0.500000 O\n0.604718 0.685650 0.785555 O\n0.104718 0.314350 0.714444 O\n",
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{
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"updated_at": "2022-09-04T14:36:14.368726Z",
"structure_string": "Al1 Cu1 O3\n1.0\n3.698891 0.000000 0.000000\n-0.000000 3.698891 0.000000\n-0.000000 -0.000000 3.698804\nAl Cu O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Al\n0.500000 0.500000 0.499999 Cu\n0.500000 0.000000 0.499999 O\n0.000000 0.500000 0.499999 O\n0.500000 0.500000 0.000000 O\n",
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"structure_string": "Li8 Cr4 O8\n1.0\n4.631364 0.084794 -0.861140\n-1.286175 6.528788 -0.061045\n0.081271 0.039900 6.653932\nLi Cr O\n8 4 8\ndirect\n0.749959 0.957805 0.542201 Li\n0.000037 0.707800 0.292195 Li\n0.500038 0.207799 0.792195 Li\n0.249959 0.457805 0.042201 Li\n0.000039 0.292195 0.707799 Li\n0.249961 0.042200 0.457804 Li\n0.749961 0.542201 0.957805 Li\n0.500039 0.792195 0.207800 Li\n0.749973 0.249988 0.249989 Cr\n0.000026 0.000010 0.000012 Cr\n0.500026 0.500010 0.500006 Cr\n0.249970 0.749994 0.749992 Cr\n0.625003 0.229132 0.520873 O\n0.875004 0.979134 0.270871 O\n0.375004 0.479131 0.770873 O\n0.125006 0.729132 0.020871 O\n0.124996 0.020867 0.729127 O\n0.374994 0.770866 0.479129 O\n0.874994 0.270866 0.979128 O\n0.624991 0.520867 0.229129 O\n",
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{
"id": "jvasp-117435",
"created_at": "2022-09-04T14:38:27.441964Z",
"updated_at": "2022-09-04T14:38:27.441983Z",
"structure_string": "Li4 V4 O4 F12\n1.0\n4.440173 -0.025613 -0.000049\n-0.166395 11.446259 -0.000070\n0.000068 0.000031 4.780455\nLi V O F\n4 4 4 12\ndirect\n0.010869 0.055372 0.253292 Li\n0.989128 0.944628 0.746709 Li\n0.510870 0.555373 0.246707 Li\n0.489130 0.444628 0.753289 Li\n0.030352 0.684843 0.724265 V\n0.969648 0.315156 0.275735 V\n0.469645 0.815156 0.224266 V\n0.530352 0.184843 0.775736 V\n0.740743 0.298325 0.565503 O\n0.759256 0.201675 0.065503 O\n0.240743 0.798325 0.934495 O\n0.259254 0.701675 0.434495 O\n0.747090 0.931536 0.092202 F\n0.237905 0.193529 0.428113 F\n0.252908 0.068464 0.907798 F\n0.259432 0.933128 0.413002 F\n0.240565 0.566871 0.913001 F\n0.247091 0.431536 0.407797 F\n0.262097 0.306471 0.928112 F\n0.737903 0.693529 0.071888 F\n0.759433 0.433129 0.086995 F\n0.752907 0.568464 0.592199 F\n0.740566 0.066871 0.586997 F\n0.762094 0.806472 0.571887 F\n",
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{
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"created_at": "2022-09-04T14:38:28.445397Z",
"updated_at": "2022-09-04T14:38:28.445424Z",
"structure_string": "Li4 Mn2 P4 O16\n1.0\n9.904947 0.026929 0.125222\n0.008564 5.680759 0.164063\n-0.013456 0.017880 4.677858\nLi Mn P O\n4 2 4 16\ndirect\n-0.000000 -0.000000 0.000000 Li\n0.230582 0.750042 0.465294 Li\n0.500000 0.500000 0.500000 Li\n0.769417 0.249958 0.534706 Li\n0.278774 0.255304 0.988553 Mn\n0.721225 0.744697 0.011446 Mn\n0.898462 0.745662 0.587349 P\n0.588814 0.242540 0.067171 P\n0.101537 0.254338 0.412650 P\n0.411185 0.757461 0.932828 P\n0.559327 0.748681 0.802202 O\n0.822711 0.952697 0.750604 O\n0.816557 0.542717 0.746440 O\n0.659710 0.458673 0.214059 O\n0.661110 0.020756 0.202984 O\n0.591751 0.258331 0.748076 O\n0.440672 0.251320 0.197798 O\n0.177289 0.047303 0.249396 O\n0.340290 0.541327 0.785940 O\n0.338889 0.979244 0.797015 O\n0.183443 0.457283 0.253560 O\n0.876605 0.753444 0.259983 O\n0.123394 0.246556 0.740017 O\n0.045797 0.756525 0.658736 O\n0.408249 0.741669 0.251924 O\n0.954203 0.243476 0.341264 O\n",
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{
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"updated_at": "2022-09-04T14:36:56.966408Z",
"structure_string": "Li4 Fe6 Te2 O16\n1.0\n2.885307 -4.997498 -0.000000\n2.885307 4.997498 0.000000\n-0.000000 -0.000000 9.828718\nLi Fe Te O\n4 6 2 16\ndirect\n0.666668 0.333333 0.087852 Li\n0.000000 0.000000 0.013601 Li\n0.000000 0.000000 0.510669 Li\n0.333333 0.666668 0.605369 Li\n0.645696 0.822849 0.282549 Fe\n0.177152 0.354305 0.282549 Fe\n0.177152 0.822849 0.282549 Fe\n0.345574 0.172787 0.785162 Fe\n0.827213 0.172787 0.785162 Fe\n0.827214 0.654427 0.785162 Fe\n0.666668 0.333333 0.509227 Te\n0.333333 0.666668 0.003145 Te\n0.153990 0.307981 0.896446 O\n0.692020 0.846011 0.896446 O\n0.333333 0.666668 0.395979 O\n0.027912 0.513956 0.147018 O\n0.486044 0.513956 0.147018 O\n0.836097 0.672195 0.404257 O\n0.513464 0.486537 0.675637 O\n0.513464 0.026927 0.675637 O\n0.327806 0.163904 0.404257 O\n0.000000 0.000000 0.203361 O\n0.000000 0.000000 0.698610 O\n0.666668 0.333333 0.891073 O\n0.486045 0.972089 0.147018 O\n0.836097 0.163904 0.404257 O\n0.973073 0.486537 0.675637 O\n0.153990 0.846011 0.896446 O\n",
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{
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"structure_string": "Tm4 Al4 O12\n1.0\n5.134160 -0.000000 0.000000\n0.000000 5.360715 0.000000\n0.000000 0.000000 7.356357\nTm Al O\n4 4 12\ndirect\n0.015585 0.937886 0.750000 Tm\n0.484415 0.437886 0.750000 Tm\n0.515585 0.562115 0.250000 Tm\n0.984415 0.062115 0.250000 Tm\n0.000000 0.500000 0.000000 Al\n0.000000 0.500000 0.500000 Al\n0.500000 0.000000 0.000000 Al\n0.500000 0.000000 0.500000 Al\n0.800342 0.798759 0.050092 O\n0.699658 0.298759 0.449908 O\n0.699658 0.298759 0.050092 O\n0.596283 0.028720 0.750000 O\n0.403717 0.971281 0.250000 O\n0.199658 0.201242 0.550092 O\n0.300342 0.701242 0.949909 O\n0.199658 0.201242 0.949909 O\n0.800342 0.798759 0.449908 O\n0.096283 0.471280 0.250000 O\n0.300342 0.701242 0.550092 O\n0.903717 0.528721 0.750000 O\n",
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{
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{
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"created_at": "2022-09-04T14:36:11.871012Z",
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"structure_string": "Li4 Cr2 P4 H3 O16\n1.0\n4.874545 0.032141 -0.018617\n1.862644 7.374032 -0.064656\n0.235198 -0.026731 8.180973\nLi Cr P H O\n4 2 4 3 16\ndirect\n0.118849 0.323469 0.348479 Li\n0.390777 0.150697 0.876761 Li\n0.600721 0.839471 0.119096 Li\n0.888180 0.681960 0.639138 Li\n0.007171 0.500955 0.993990 Cr\n0.495246 0.003175 0.496162 Cr\n0.630207 0.239535 0.155301 P\n0.875961 0.254001 0.670670 P\n0.116135 0.744037 0.326348 P\n0.377149 0.767721 0.838889 P\n0.965404 0.010901 0.008996 H\n0.444674 0.512211 0.431750 H\n0.526937 0.498664 0.660392 H\n0.656039 0.144917 0.694582 O\n0.852045 0.348344 0.179099 O\n0.707924 0.452043 0.597171 O\n0.630597 0.660667 0.938112 O\n0.485908 0.816264 0.669570 O\n0.757185 0.052527 0.061278 O\n0.354384 0.839295 0.306495 O\n0.995080 0.697203 0.166127 O\n0.513638 0.189936 0.320561 O\n0.388771 0.340304 0.047140 O\n0.238508 0.547922 0.413029 O\n0.175947 0.642036 0.806477 O\n0.005040 0.299880 0.828772 O\n0.101340 0.178036 0.538137 O\n0.243905 0.942270 0.937664 O\n0.885172 0.839653 0.449700 O\n",
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"created_at": "2022-09-04T14:36:00.840626Z",
"updated_at": "2022-09-04T14:36:00.840653Z",
"structure_string": "H12 Cl4 O20\n1.0\n8.980661 0.000000 0.000000\n0.000000 5.556552 0.000000\n0.000000 0.000000 7.303956\nH Cl O\n12 4 20\ndirect\n0.724745 0.963805 0.373232 H\n0.224745 0.963805 0.126768 H\n0.275254 0.463805 0.626768 H\n0.775254 0.463805 0.873233 H\n0.273586 0.692751 0.206526 H\n0.141081 0.718156 0.046547 H\n0.773586 0.692751 0.293474 H\n0.641081 0.718156 0.453454 H\n0.726414 0.192751 0.793474 H\n0.858919 0.218156 0.953454 H\n0.226414 0.192751 0.706527 H\n0.358919 0.218156 0.546547 H\n0.576984 0.783913 0.796191 Cl\n0.076984 0.783913 0.703810 Cl\n0.923016 0.283913 0.296190 Cl\n0.423016 0.283913 0.203810 Cl\n0.075441 0.608556 0.854855 O\n0.688578 0.795842 0.342006 O\n0.188578 0.795842 0.157994 O\n0.424559 0.108556 0.354855 O\n0.903324 0.524276 0.215824 O\n0.575441 0.608556 0.645146 O\n0.096676 0.024276 0.784176 O\n0.596676 0.024276 0.715824 O\n0.403324 0.524276 0.284176 O\n0.294855 0.232540 0.085417 O\n0.440703 0.771090 0.896875 O\n0.940703 0.771090 0.603126 O\n0.559297 0.271090 0.103126 O\n0.059297 0.271090 0.396874 O\n0.705145 0.732539 0.914583 O\n0.205145 0.732539 0.585418 O\n0.811422 0.295842 0.842007 O\n0.794855 0.232540 0.414583 O\n0.924559 0.108556 0.145145 O\n0.311422 0.295842 0.657994 O\n",
"nsites": 36,
"nelements": 3,
"elements": [
"H",
"Cl",
"O"
],
"chemical_system": "Cl-H-O",
"density": 2.159034818996231,
"density_atomic": 0.09877127648291138,
"volume": 364.4784322112961,
"volume_molar": 6.097056729890397,
"formula_full": "H12 Cl4 O20",
"formula_reduced": "H3ClO5",
"formula_anonymous": "AB3C5",
"energy_above_hull": 2.568416840833333,
"spacegroup": 33
}
]
}