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{
"id": "jvasp-112823",
"created_at": "2022-09-04T14:38:42.842009Z",
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"structure_string": "Li3 Fe2 Co2 O8\n1.0\n4.896932 -0.045092 2.823791\n-1.617481 4.639925 2.850647\n0.000304 0.035879 5.702982\nLi Fe Co O\n3 2 2 8\ndirect\n0.000000 0.500001 -0.000000 Li\n0.500000 0.000000 0.500000 Li\n0.500000 0.500001 0.500000 Li\n-0.000000 0.500001 0.500000 Fe\n0.500000 0.000000 -0.000000 Fe\n0.000000 0.000000 0.000000 Co\n-0.000000 0.000000 0.500000 Co\n0.240140 0.216088 0.018898 O\n0.237585 0.762423 0.019888 O\n0.216084 0.240145 0.524853 O\n0.240717 0.759267 0.483275 O\n0.759282 0.240734 0.516724 O\n0.783915 0.759857 0.475146 O\n0.762415 0.237578 0.980112 O\n0.759859 0.783913 0.981101 O\n",
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{
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"structure_string": "Li3 V2 Cr2 O8\n1.0\n5.828861 -0.001456 -0.035418\n-2.876616 5.100297 0.046160\n-2.940012 -1.682580 4.744516\nLi V Cr O\n3 2 2 8\ndirect\n0.500000 -0.000000 -0.000000 Li\n0.000000 0.000000 0.500000 Li\n0.000000 0.500000 0.500000 Li\n-0.000000 0.500000 -0.000000 V\n0.500000 0.500000 0.500000 V\n0.499999 0.500000 -0.000000 Cr\n0.000000 0.000000 0.000000 Cr\n0.515675 0.736024 0.759920 O\n0.483982 0.722905 0.238988 O\n0.976206 0.736115 0.220335 O\n0.989070 0.746384 0.757398 O\n0.010929 0.253616 0.242602 O\n0.023794 0.263885 0.779666 O\n0.516018 0.277095 0.761012 O\n0.484325 0.263976 0.240081 O\n",
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{
"id": "jvasp-112993",
"created_at": "2022-09-04T14:38:45.721010Z",
"updated_at": "2022-09-04T14:38:45.721041Z",
"structure_string": "Zr3 Tl2 Cu2 Se8\n1.0\n6.924392 -0.028976 2.990662\n5.870316 3.672523 2.990662\n-0.151325 -0.043093 14.447705\nZr Tl Cu Se\n3 2 2 8\ndirect\n0.000000 0.000000 0.000000 Zr\n0.843146 0.843143 0.380182 Zr\n0.156856 0.156855 0.619817 Zr\n0.834305 0.834302 0.799844 Tl\n0.165697 0.165697 0.200155 Tl\n0.457177 0.457175 0.197613 Cu\n0.542825 0.542823 0.802386 Cu\n0.853070 0.853067 0.189526 Se\n0.146932 0.146932 0.810473 Se\n0.801261 0.801259 0.580787 Se\n0.198741 0.198740 0.419213 Se\n0.482091 0.482089 0.355064 Se\n0.517911 0.517910 0.644935 Se\n0.609941 0.609939 0.042507 Se\n0.390061 0.390060 0.957492 Se\n",
"nsites": 15,
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{
"id": "jvasp-47882",
"created_at": "2022-09-04T14:36:46.569617Z",
"updated_at": "2022-09-04T14:36:46.569638Z",
"structure_string": "Li3 Co2 Si2 O8\n1.0\n4.977475 -0.013432 -0.015946\n0.042676 5.279867 0.011648\n0.028592 0.044279 6.350767\nLi Co Si O\n3 2 2 8\ndirect\n0.497515 0.174208 0.996133 Li\n0.996569 0.823863 0.499610 Li\n0.001835 0.340355 0.246060 Li\n0.990733 0.828436 0.982866 Co\n0.499762 0.167394 0.497545 Co\n0.991175 0.324590 0.747268 Si\n0.495367 0.678052 0.245695 Si\n0.104904 0.182515 0.965900 O\n0.664939 0.279295 0.744657 O\n0.067841 0.625570 0.748365 O\n0.111002 0.190122 0.529507 O\n0.605298 0.828244 0.454181 O\n0.598644 0.378152 0.254007 O\n0.161429 0.686662 0.237484 O\n0.614922 0.826442 0.037871 O\n",
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{
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"structure_string": "Li3 Si2 Ni2 O8\n1.0\n4.940719 -0.005086 0.003592\n0.041129 5.300170 0.035650\n0.018748 0.043212 6.320175\nLi Si Ni O\n3 2 2 8\ndirect\n0.496278 0.173140 0.998582 Li\n0.997753 0.826464 0.498789 Li\n0.003017 0.340329 0.246057 Li\n0.991331 0.324172 0.748441 Si\n0.493797 0.677405 0.245551 Si\n0.991423 0.826865 0.978527 Ni\n0.505279 0.165570 0.497344 Ni\n0.103571 0.184189 0.968810 O\n0.661280 0.283446 0.745716 O\n0.069709 0.623804 0.747220 O\n0.110411 0.189182 0.530065 O\n0.603891 0.827765 0.454460 O\n0.598723 0.378842 0.254827 O\n0.158346 0.686576 0.236912 O\n0.615335 0.825929 0.036521 O\n",
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"density_atomic": 0.09063577104904597,
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"formula_full": "Li3 Si2 Ni2 O8",
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{
"id": "jvasp-46764",
"created_at": "2022-09-04T14:38:01.885698Z",
"updated_at": "2022-09-04T14:38:01.885728Z",
"structure_string": "Li3 Co2 Si2 O8\n1.0\n0.063540 -5.158264 -0.248357\n5.158166 -0.069312 -0.248358\n0.033647 -0.033685 6.617543\nLi Co Si O\n3 2 2 8\ndirect\n0.573884 0.093552 0.554541 Li\n0.906444 0.426109 0.445460 Li\n0.137381 0.862618 0.499997 Li\n0.812362 0.187637 -0.000001 Co\n0.198534 0.801467 -0.000002 Co\n0.333714 0.326595 0.251660 Si\n0.673407 0.666287 0.748336 Si\n0.190452 0.177540 0.047633 O\n0.651131 0.279755 0.245807 O\n0.230161 0.208682 0.454320 O\n0.720244 0.348867 0.754191 O\n0.242477 0.635231 0.244862 O\n0.791320 0.769838 0.545678 O\n0.364774 0.757528 0.755135 O\n0.822462 0.809548 0.952365 O\n",
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{
"id": "jvasp-22977",
"created_at": "2022-09-04T14:37:33.415841Z",
"updated_at": "2022-09-04T14:37:33.415860Z",
"structure_string": "K4 Hg6 Ge4 S16\n1.0\n6.416210 -0.086616 -0.000000\n-0.990436 6.339896 0.000000\n-0.000000 -0.000000 19.368478\nK Hg Ge S\n4 6 4 16\ndirect\n0.049300 0.635212 0.618465 K\n0.635211 0.049300 0.381535 K\n0.549300 0.135211 0.881535 K\n0.135211 0.549301 0.118465 K\n0.486555 0.486556 0.500000 Hg\n0.117254 0.199701 0.743780 Hg\n0.199701 0.117254 0.256220 Hg\n0.617253 0.699701 0.756220 Hg\n0.699700 0.617254 0.243780 Hg\n0.986555 0.986556 0.000000 Hg\n0.554031 0.124109 0.632729 Ge\n0.124109 0.554032 0.367271 Ge\n0.054031 0.624109 0.867271 Ge\n0.624109 0.054031 0.132729 Ge\n0.276028 0.696170 0.272943 S\n0.780846 0.593889 0.367952 S\n0.776028 0.196169 0.227057 S\n0.722643 0.253994 0.534442 S\n0.253994 0.722644 0.465558 S\n0.222643 0.753995 0.965558 S\n0.753994 0.222643 0.034442 S\n0.212011 0.164957 0.621617 S\n0.164957 0.212011 0.378383 S\n0.712010 0.664957 0.878383 S\n0.664957 0.712011 0.121617 S\n0.093889 0.280846 0.867952 S\n0.280846 0.093889 0.132049 S\n0.593889 0.780846 0.632049 S\n0.196169 0.776029 0.772944 S\n0.696169 0.276028 0.727057 S\n",
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"volume": 786.2113892849146,
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"formula_full": "K4 Hg6 Ge4 S16",
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{
"id": "jvasp-111962",
"created_at": "2022-09-04T14:38:41.535871Z",
"updated_at": "2022-09-04T14:38:41.535889Z",
"structure_string": "Li3 Mn2 Co2 O8\n1.0\n2.838060 0.018268 -0.032808\n-0.031932 4.878586 -0.069299\n0.105763 0.048409 9.618496\nLi Mn Co O\n3 2 2 8\ndirect\n0.616227 0.798058 0.240594 Li\n0.117964 0.949510 0.742970 Li\n0.116416 0.293979 0.240348 Li\n0.616065 0.457113 0.991030 Mn\n0.117412 0.302165 0.503498 Mn\n0.617399 0.798959 0.495130 Co\n0.116056 0.958181 0.001813 Co\n0.116253 0.621520 0.109504 O\n0.617593 0.126107 0.606195 O\n0.617175 0.460154 0.386275 O\n0.615903 0.794159 0.894777 O\n0.616235 0.131081 0.110460 O\n0.117566 0.640861 0.598707 O\n0.117172 0.970038 0.385847 O\n0.115925 0.280967 0.893354 O\n",
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{
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"created_at": "2022-09-04T14:37:51.375402Z",
"updated_at": "2022-09-04T14:37:51.375427Z",
"structure_string": "Li3 Fe2 Si2 O8\n1.0\n4.952505 -0.106895 -0.016322\n-0.134408 5.253843 0.051472\n-0.112964 -0.081643 6.545040\nLi Fe Si O\n3 2 2 8\ndirect\n0.493194 0.158877 0.506456 Li\n0.504645 0.650495 0.278352 Li\n0.996260 0.846854 0.508871 Li\n0.487365 0.171431 0.991486 Fe\n0.025973 0.819201 0.000504 Fe\n-0.006303 0.325372 0.263819 Si\n0.492634 0.670349 0.736800 Si\n0.113694 0.182957 0.456509 O\n0.099526 0.185749 0.049272 O\n0.656388 0.310042 0.242718 O\n0.554608 0.367344 0.757171 O\n0.100130 0.631404 0.245325 O\n0.166996 0.719843 0.752326 O\n0.622317 0.819497 0.953801 O\n0.608959 0.801482 0.531300 O\n",
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"formula_full": "Li3 Fe2 Si2 O8",
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{
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"created_at": "2022-09-04T14:38:49.949206Z",
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"structure_string": "Sm4 Ta6 S4 O16\n1.0\n3.791112 -0.000000 0.000000\n0.000000 9.894455 0.000000\n-0.000000 -0.000000 11.574226\nSm Ta S O\n4 6 4 16\ndirect\n0.500009 0.216542 0.344042 Sm\n0.500009 0.783459 0.655958 Sm\n0.499991 0.716542 0.155958 Sm\n0.499991 0.283458 0.844042 Sm\n-0.000003 0.864776 0.415622 Ta\n-0.000003 0.135225 0.584379 Ta\n0.000003 0.364775 0.084378 Ta\n0.000003 0.635225 0.915622 Ta\n0.000068 0.500000 0.500000 Ta\n0.999931 0.000000 -0.000000 Ta\n0.499953 0.983706 0.851301 S\n0.499953 0.016294 0.148699 S\n0.500046 0.516294 0.351301 S\n0.500046 0.483706 0.648700 S\n0.000011 0.282108 0.228440 O\n0.499996 0.859198 0.452651 O\n0.499996 0.140802 0.547350 O\n-0.000011 0.217892 0.728440 O\n-0.000011 0.782108 0.271560 O\n0.000011 0.717893 0.771561 O\n0.000004 0.441331 0.892462 O\n0.000010 0.302494 0.474100 O\n-0.000004 0.941332 0.607539 O\n-0.000004 0.058669 0.392462 O\n0.999990 0.197506 0.974100 O\n0.999990 0.802494 0.025900 O\n0.000010 0.697507 0.525900 O\n0.500003 0.640803 0.952651 O\n0.000004 0.558669 0.107539 O\n0.500003 0.359198 0.047350 O\n",
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],
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"formula_full": "Sm4 Ta6 S4 O16",
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{
"id": "jvasp-25643",
"created_at": "2022-09-04T14:38:16.528382Z",
"updated_at": "2022-09-04T14:38:16.528418Z",
"structure_string": "K8 Be8 Si12 O36\n1.0\n0.000000 10.262141 0.030137\n6.953847 0.000000 0.000000\n0.000000 -3.539018 -11.686616\nK Be Si O\n8 8 12 36\ndirect\n0.539970 0.372238 0.856770 K\n0.062051 0.109567 0.646782 K\n0.460029 0.872238 0.643230 K\n0.460030 0.627762 0.143230 K\n0.539970 0.127762 0.356770 K\n0.062051 0.390433 0.146782 K\n0.937948 0.890433 0.353218 K\n0.937948 0.609567 0.853218 K\n0.568470 0.908585 0.956321 Be\n0.431530 0.408585 0.543679 Be\n0.062341 0.426949 0.441626 Be\n0.568470 0.591416 0.456321 Be\n0.937659 0.573051 0.558374 Be\n0.937659 0.926949 0.058374 Be\n0.062341 0.073051 0.941626 Be\n0.431530 0.091416 0.043679 Be\n0.243748 0.531621 0.681798 Si\n0.756251 0.468379 0.318202 Si\n0.255300 0.679011 0.372381 Si\n0.756251 0.031621 0.818203 Si\n0.255300 0.820990 0.872381 Si\n0.238244 0.386407 0.920686 Si\n0.243749 0.968379 0.181797 Si\n0.761756 0.613594 0.079314 Si\n0.238244 0.113594 0.420686 Si\n0.761756 0.886407 0.579314 Si\n0.744700 0.320990 0.627619 Si\n0.744700 0.179011 0.127619 Si\n0.100449 0.201560 0.439922 O\n0.239141 0.623603 0.944865 O\n0.600756 0.429509 0.566328 O\n0.899551 0.798440 0.560078 O\n0.877376 0.048056 0.142948 O\n0.399243 0.929509 0.933672 O\n0.600756 0.070492 0.066328 O\n0.380202 0.493997 0.645727 O\n0.257947 0.752264 0.243081 O\n0.760859 0.376398 0.055136 O\n0.102995 0.518949 0.576969 O\n0.742053 0.247736 0.756919 O\n0.897004 0.018949 0.923031 O\n0.100449 0.298440 0.939922 O\n0.122624 0.951944 0.857052 O\n0.399243 0.570492 0.433672 O\n0.760859 0.123603 0.555136 O\n0.379949 0.303342 0.002910 O\n0.380202 0.006003 0.145727 O\n0.620050 0.803342 0.497090 O\n0.379949 0.196658 0.502910 O\n0.763028 0.873769 0.716923 O\n0.899551 0.701560 0.060078 O\n0.877375 0.451944 0.642948 O\n0.236971 0.373769 0.783077 O\n0.620050 0.696659 0.997090 O\n0.236971 0.126231 0.283077 O\n0.102995 0.981052 0.076969 O\n0.122624 0.548056 0.357052 O\n0.239141 0.876398 0.444864 O\n0.257947 0.747737 0.743081 O\n0.619798 0.506003 0.354273 O\n0.897004 0.481052 0.423031 O\n0.742053 0.252264 0.256919 O\n0.619798 0.993997 0.854273 O\n0.763028 0.626231 0.216923 O\n",
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"formula_full": "K8 Be8 Si12 O36",
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{
"id": "jvasp-46848",
"created_at": "2022-09-04T14:38:04.905038Z",
"updated_at": "2022-09-04T14:38:04.905061Z",
"structure_string": "Li2 Fe2 C3 O9\n1.0\n4.922533 0.000000 0.000000\n0.000000 4.871080 3.445980\n0.000000 -4.871080 3.445980\nLi Fe C O\n2 2 3 9\ndirect\n0.000000 0.910176 0.910176 Li\n0.500000 0.643756 0.643756 Li\n0.500000 0.258062 0.814019 Fe\n0.500000 0.814019 0.258062 Fe\n0.000000 0.444718 0.855410 C\n0.000000 0.855410 0.444718 C\n0.500000 0.242871 0.242871 C\n0.000000 0.242218 0.886416 O\n0.000000 0.886416 0.242218 O\n0.228375 0.546493 0.839112 O\n0.228375 0.839112 0.546493 O\n0.500000 0.212122 0.444925 O\n0.500000 0.050587 0.050587 O\n0.500000 0.444925 0.212122 O\n0.771625 0.546493 0.839112 O\n0.771625 0.839112 0.546493 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Li",
"Fe",
"C",
"O"
],
"chemical_system": "C-Fe-Li-O",
"density": 3.0707464128378152,
"density_atomic": 0.09681961156387117,
"volume": 165.25577557646903,
"volume_molar": 6.219959637027916,
"formula_full": "Li2 Fe2 C3 O9",
"formula_reduced": "Li2Fe2(CO3)3",
"formula_anonymous": "A2B2C3D9",
"energy_above_hull": 3.65783203125,
"spacegroup": 38
}
]
}