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{
"id": "jvasp-46047",
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"updated_at": "2022-09-04T14:38:10.965329Z",
"structure_string": "Li8 B4 O10\n1.0\n4.883961 0.043999 -0.033915\n1.875201 6.656542 -0.106514\n2.383953 2.839550 5.845890\nLi B O\n8 4 10\ndirect\n0.976204 0.425695 0.204204 Li\n0.511292 0.686341 0.974895 Li\n0.793659 0.329342 0.663020 Li\n0.015360 0.031184 0.306696 Li\n0.984639 0.968816 0.693304 Li\n0.206341 0.670657 0.336980 Li\n0.488708 0.313659 0.025105 Li\n0.023795 0.574305 0.795795 Li\n0.883794 0.860942 0.083273 B\n0.453083 0.275153 0.467332 B\n0.116206 0.139058 0.916727 B\n0.546916 0.724847 0.532668 B\n0.212204 0.228698 0.660160 O\n0.741087 0.201547 0.483832 O\n0.787796 0.771302 0.339840 O\n0.133949 0.277029 0.006952 O\n0.625221 0.586499 0.734613 O\n0.791316 0.102608 0.962623 O\n0.208684 0.897392 0.037376 O\n0.374778 0.413500 0.265386 O\n0.866051 0.722971 0.993048 O\n0.258912 0.798453 0.516168 O\n",
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{
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"structure_string": "V4 Zn4 O14\n1.0\n5.441950 -0.006475 -1.351069\n-1.011799 5.347067 -1.351069\n0.019908 0.024000 10.163433\nV Zn O\n4 4 14\ndirect\n0.793685 0.798327 0.794655 V\n0.201675 0.206316 0.705344 V\n0.206316 0.201675 0.205345 V\n0.798326 0.793686 0.294655 V\n0.725090 0.370009 0.480976 Zn\n0.274911 0.629992 0.519024 Zn\n0.370009 0.725091 0.980976 Zn\n0.629992 0.274912 0.019024 Zn\n0.577706 0.620762 0.138663 O\n0.379239 0.422295 0.361337 O\n0.422295 0.379240 0.861337 O\n0.676821 0.012132 0.389710 O\n0.946691 0.053311 0.750000 O\n0.597994 0.909881 0.893743 O\n0.090121 0.402007 0.606256 O\n0.402007 0.090121 0.106257 O\n0.909880 0.597994 0.393743 O\n0.012132 0.676821 0.889710 O\n0.323179 0.987869 0.610290 O\n0.987869 0.323180 0.110290 O\n0.053310 0.946691 0.250000 O\n0.620761 0.577707 0.638663 O\n",
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{
"id": "jvasp-45901",
"created_at": "2022-09-04T14:38:07.287382Z",
"updated_at": "2022-09-04T14:38:07.287414Z",
"structure_string": "Li4 Co4 Sn2 O12\n1.0\n5.142150 -0.012633 -0.000000\n2.547113 4.426697 -0.000000\n-0.000000 -0.000000 9.829995\nLi Co Sn O\n4 4 2 12\ndirect\n0.500000 0.170643 0.750000 Li\n0.499999 0.329357 0.250000 Li\n0.499999 0.670644 0.750000 Li\n0.499999 0.829358 0.250000 Li\n0.328153 0.335923 0.000000 Co\n0.328152 0.835923 0.500000 Co\n0.671847 0.164078 0.500000 Co\n0.671846 0.664078 0.000000 Co\n0.000000 0.000000 0.000000 Sn\n-0.000000 0.500000 0.500000 Sn\n0.640650 0.354381 0.893955 O\n0.640650 0.004969 0.106045 O\n0.359349 0.645620 0.106045 O\n0.359349 0.495032 0.606046 O\n0.359349 0.145620 0.393955 O\n-0.000000 0.146283 0.602549 O\n0.359348 0.995034 0.893955 O\n-0.000001 0.646284 0.897452 O\n-0.000000 0.353717 0.102548 O\n0.640650 0.504968 0.393955 O\n-0.000001 0.853718 0.397452 O\n0.640650 0.854381 0.606046 O\n",
"nsites": 22,
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"elements": [
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"volume_molar": 6.133657848172619,
"formula_full": "Li4 Co4 Sn2 O12",
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{
"id": "jvasp-46384",
"created_at": "2022-09-04T14:38:08.763221Z",
"updated_at": "2022-09-04T14:38:08.763252Z",
"structure_string": "Ta4 Mn4 O14\n1.0\n-0.000000 5.157425 5.157425\n5.157425 -0.000000 5.157425\n5.157425 5.157425 0.000000\nTa Mn O\n4 4 14\ndirect\n0.500000 0.000000 0.500000 Ta\n0.500000 0.500000 0.000000 Ta\n0.000000 0.500000 0.500000 Ta\n0.500000 0.500000 0.500000 Ta\n0.000000 0.000000 0.000000 Mn\n0.500000 0.000000 0.000000 Mn\n0.000000 0.500000 0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.823040 0.426959 0.823040 O\n0.823040 0.823040 0.426959 O\n0.426959 0.426959 0.823040 O\n0.426959 0.823040 0.426959 O\n0.176959 0.573041 0.573041 O\n0.823040 0.426959 0.426959 O\n0.573041 0.176959 0.573041 O\n0.176959 0.573041 0.176959 O\n0.176959 0.176959 0.573041 O\n0.426959 0.823040 0.823040 O\n0.573041 0.176959 0.176959 O\n0.125000 0.125000 0.125000 O\n0.573041 0.573041 0.176959 O\n0.874999 0.874999 0.874999 O\n",
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"volume": 274.3650317300023,
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"formula_full": "Ta4 Mn4 O14",
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{
"id": "jvasp-46790",
"created_at": "2022-09-04T14:38:07.149167Z",
"updated_at": "2022-09-04T14:38:07.149195Z",
"structure_string": "Li4 Ti2 Cr4 O12\n1.0\n5.090984 0.003029 0.000000\n-2.555784 4.402964 -0.000000\n0.000000 0.000000 9.987324\nLi Ti Cr O\n4 2 4 12\ndirect\n0.147994 0.647993 0.750000 Li\n0.352006 0.852005 0.250000 Li\n0.647994 0.147994 0.750000 Li\n0.852005 0.352006 0.250000 Li\n0.000000 0.000000 0.000000 Ti\n0.500000 0.500000 0.500000 Ti\n0.163623 0.836376 0.500000 Cr\n0.336377 0.663622 0.000000 Cr\n0.663622 0.336377 0.000000 Cr\n0.836377 0.163623 0.500000 Cr\n0.505946 0.165724 0.392588 O\n0.828949 0.828949 0.398959 O\n0.334276 0.994053 0.892588 O\n0.671051 0.671050 0.898959 O\n0.328949 0.328949 0.101041 O\n0.005946 0.665724 0.107412 O\n0.494054 0.834275 0.607412 O\n0.165724 0.505946 0.392588 O\n0.994053 0.334276 0.892588 O\n0.834275 0.494054 0.607412 O\n0.171051 0.171051 0.601041 O\n0.665724 0.005946 0.107412 O\n",
"nsites": 22,
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"elements": [
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],
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"volume": 223.94737147749973,
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"formula_full": "Li4 Ti2 Cr4 O12",
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{
"id": "jvasp-44773",
"created_at": "2022-09-04T14:38:11.830620Z",
"updated_at": "2022-09-04T14:38:11.830653Z",
"structure_string": "Li6 Fe4 O2 F10\n1.0\n5.088848 0.041801 -0.015513\n-1.633570 4.819771 -0.013455\n-1.701794 -2.396033 8.880943\nLi Fe O F\n6 4 2 10\ndirect\n0.791564 0.541550 0.083336 Li\n0.876908 0.126993 0.253693 Li\n0.541750 0.791497 0.583334 Li\n0.468273 0.218339 0.436935 Li\n0.114998 0.864945 0.729722 Li\n0.206587 0.456493 0.912970 Li\n0.291571 0.041522 0.083330 Fe\n0.041576 0.291715 0.583331 Fe\n0.364718 0.614853 0.229430 Fe\n0.718773 0.968606 0.937240 Fe\n0.544534 0.788895 0.083297 O\n0.038965 0.294527 0.083368 O\n0.118492 0.887752 0.254083 F\n0.800696 0.532595 0.583311 F\n0.635498 0.366361 0.253918 F\n0.676794 0.965778 0.418766 F\n0.367566 0.656444 0.747882 F\n0.241845 0.453020 0.418758 F\n0.282496 0.050849 0.583356 F\n0.445726 0.214812 0.912703 F\n0.880356 0.091417 0.747924 F\n0.966992 0.697698 0.912640 F\n",
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"formula_full": "Li6 Fe4 O2 F10",
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{
"id": "jvasp-21257",
"created_at": "2022-09-04T14:38:05.688791Z",
"updated_at": "2022-09-04T14:38:05.688810Z",
"structure_string": "Tb4 Sn4 O14\n1.0\n6.427666 0.000000 3.711014\n2.142555 6.060061 3.711014\n0.000000 0.000000 7.422029\nTb Sn O\n4 4 14\ndirect\n0.500000 0.500000 0.500000 Tb\n-0.000000 0.500000 0.500000 Tb\n0.500000 -0.000000 0.500000 Tb\n0.500000 0.500000 -0.000001 Tb\n0.000000 0.000000 0.000000 Sn\n-0.000000 -0.000000 0.500000 Sn\n0.500000 -0.000000 -0.000000 Sn\n-0.000000 0.500000 -0.000000 Sn\n0.088821 0.661179 0.088821 O\n0.661179 0.088821 0.661178 O\n0.661179 0.088821 0.088821 O\n0.625000 0.625000 0.624999 O\n0.911179 0.338821 0.338820 O\n0.338821 0.911179 0.338821 O\n0.338821 0.338821 0.911178 O\n0.911179 0.911179 0.338820 O\n0.911179 0.338821 0.911178 O\n0.088821 0.661179 0.661179 O\n0.338821 0.911179 0.911178 O\n0.375000 0.375000 0.375000 O\n0.661179 0.661179 0.088821 O\n0.088821 0.088821 0.661179 O\n",
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{
"id": "jvasp-46766",
"created_at": "2022-09-04T14:38:07.706079Z",
"updated_at": "2022-09-04T14:38:07.706108Z",
"structure_string": "Li4 Mn2 Si4 O12\n1.0\n-1.773814 1.582198 4.543495\n-7.532286 -0.360497 0.185043\n0.499184 -7.524367 -0.185044\nLi Mn Si O\n4 2 4 12\ndirect\n0.496756 0.795957 0.584946 Li\n0.250000 0.794785 0.794784 Li\n0.003246 0.584947 0.795958 Li\n0.750001 0.221340 0.221341 Li\n0.750001 0.960680 0.960680 Mn\n0.250000 0.184274 0.184274 Mn\n0.858210 0.777501 0.368567 Si\n0.353054 0.616120 0.198899 Si\n0.641791 0.368566 0.777501 Si\n0.146947 0.198899 0.616120 Si\n0.832807 0.217570 0.978015 O\n0.295112 0.363124 0.702477 O\n0.374194 0.400929 0.166419 O\n0.808319 0.276807 0.625440 O\n0.204889 0.702477 0.363124 O\n0.667194 0.978015 0.217570 O\n0.691682 0.625440 0.276807 O\n0.138648 0.752208 -0.003753 O\n0.878207 0.792528 0.585826 O\n0.125806 0.166419 0.400929 O\n0.621795 0.585825 0.792528 O\n0.361352 -0.003753 0.752207 O\n",
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{
"id": "jvasp-45247",
"created_at": "2022-09-04T14:38:04.790986Z",
"updated_at": "2022-09-04T14:38:04.791011Z",
"structure_string": "Na6 Sr6 Ga2 As8\n1.0\n4.811219 -8.333276 -0.000000\n4.811219 8.333276 0.000000\n-0.000000 -0.000000 7.550054\nNa Sr Ga As\n6 6 2 8\ndirect\n0.135367 0.864633 0.168909 Na\n0.270735 0.135367 0.668909 Na\n0.864633 0.729265 0.668909 Na\n0.729265 0.864633 0.168909 Na\n0.864633 0.135367 0.668909 Na\n0.135367 0.270735 0.168909 Na\n0.478293 0.521707 0.499413 Sr\n0.043413 0.521707 0.499413 Sr\n0.521707 0.478293 0.999413 Sr\n0.521707 0.043413 0.999413 Sr\n0.956587 0.478293 0.999413 Sr\n0.478293 0.956587 0.499413 Sr\n0.666667 0.333333 0.372977 Ga\n0.333333 0.666667 0.872977 Ga\n0.187925 0.812075 0.777859 As\n0.812075 0.187925 0.277859 As\n0.187925 0.375850 0.777859 As\n0.812075 0.624150 0.277859 As\n0.666667 0.333333 0.719577 As\n0.624150 0.812075 0.777859 As\n0.333333 0.666667 0.219578 As\n0.375850 0.187925 0.277859 As\n",
"nsites": 22,
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{
"id": "jvasp-46366",
"created_at": "2022-09-04T14:38:08.355417Z",
"updated_at": "2022-09-04T14:38:08.355436Z",
"structure_string": "Sm4 Mn4 O14\n1.0\n0.000000 5.052541 5.052541\n5.052541 0.000000 5.052541\n5.052541 5.052541 0.000000\nSm Mn O\n4 4 14\ndirect\n0.500000 0.000000 0.500000 Sm\n0.500000 0.500000 0.000000 Sm\n0.000000 0.500000 0.500000 Sm\n0.500000 0.500000 0.500000 Sm\n0.000000 0.000000 0.000000 Mn\n0.500000 0.000000 0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.000000 0.500000 0.000000 Mn\n0.924811 0.325189 0.924811 O\n0.625000 0.625000 0.625000 O\n0.325189 0.325189 0.924811 O\n0.924811 0.924811 0.325189 O\n0.325189 0.924811 0.325189 O\n0.075189 0.674811 0.075189 O\n0.075189 0.075189 0.674811 O\n0.375000 0.375000 0.375000 O\n0.674811 0.674811 0.075189 O\n0.075189 0.674811 0.674811 O\n0.924811 0.325189 0.325189 O\n0.674811 0.075189 0.075189 O\n0.674811 0.075189 0.674811 O\n0.325189 0.924811 0.924811 O\n",
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"volume": 257.96425678524713,
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"formula_full": "Sm4 Mn4 O14",
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{
"id": "jvasp-49245",
"created_at": "2022-09-04T14:38:10.345031Z",
"updated_at": "2022-09-04T14:38:10.345068Z",
"structure_string": "Ca4 Sb4 O14\n1.0\n6.400051 -0.000000 3.693795\n2.227269 6.082871 3.532345\n0.007567 0.003187 7.378309\nCa Sb O\n4 4 14\ndirect\n0.500000 0.500000 0.500001 Ca\n0.000000 0.000000 0.000000 Ca\n0.000000 0.500000 0.000000 Ca\n0.500000 0.500000 0.000001 Ca\n0.500000 -0.000000 0.000000 Sb\n0.000000 0.000000 0.500000 Sb\n0.500000 0.000000 0.500000 Sb\n0.000000 0.500000 0.500000 Sb\n0.594542 0.675472 0.135444 O\n0.405458 0.324528 0.864557 O\n0.905458 0.364557 0.824528 O\n0.328796 0.320583 0.442995 O\n0.250000 0.900704 0.599297 O\n0.592374 0.057006 0.179418 O\n0.828796 0.942994 0.820584 O\n0.907626 0.320583 0.442995 O\n0.671204 0.679417 0.557007 O\n0.407626 0.942994 0.820583 O\n0.171204 0.057006 0.179417 O\n0.092374 0.679417 0.557006 O\n0.750000 0.099296 0.400704 O\n0.094542 0.635443 0.175473 O\n",
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"volume": 287.0267693314821,
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{
"id": "jvasp-44724",
"created_at": "2022-09-04T14:38:11.892423Z",
"updated_at": "2022-09-04T14:38:11.892449Z",
"structure_string": "Li4 Si4 Ni2 O12\n1.0\n2.890643 4.821822 0.097187\n-2.890643 4.821822 -0.097187\n-0.275950 0.000000 9.093854\nLi Si Ni O\n4 4 2 12\ndirect\n0.613307 0.716759 0.882677 Li\n0.283241 0.386693 0.382678 Li\n0.716759 0.613307 0.617322 Li\n0.386693 0.283241 0.117322 Li\n0.135849 0.793202 0.636557 Si\n0.206798 0.864150 0.136557 Si\n0.793202 0.135849 0.863443 Si\n0.864150 0.206798 0.363443 Si\n0.244229 0.244229 0.750000 Ni\n0.755770 0.755770 0.250000 Ni\n0.756332 0.519711 0.410665 O\n0.480288 0.243668 0.910664 O\n0.000000 0.000000 0.000000 O\n0.126397 0.126397 0.250000 O\n0.000000 -0.000000 0.500000 O\n0.364756 0.853962 0.713505 O\n0.519711 0.756332 0.089335 O\n0.243668 0.480288 0.589335 O\n0.146038 0.635244 0.213505 O\n0.853962 0.364756 0.786495 O\n0.873602 0.873602 0.750000 O\n0.635244 0.146038 0.286495 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
"Li",
"Si",
"Ni",
"O"
],
"chemical_system": "Li-Ni-O-Si",
"density": 2.941293898539939,
"density_atomic": 0.08669543348051038,
"volume": 253.76192397660392,
"volume_molar": 6.946318298706944,
"formula_full": "Li4 Si4 Ni2 O12",
"formula_reduced": "Li2Si2NiO6",
"formula_anonymous": "AB2C2D6",
"energy_above_hull": 2.338116418181818,
"spacegroup": 15
}
]
}