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{
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{
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"structure_string": "Lu4 B16 Os4\n1.0\n3.561815 0.000000 0.000000\n0.000000 5.908086 -0.000000\n0.000000 0.000000 11.423975\nLu B Os\n4 16 4\ndirect\n0.000000 0.129249 0.149961 Lu\n0.000000 0.870752 0.850039 Lu\n0.000000 0.629249 0.350039 Lu\n0.000000 0.370752 0.649961 Lu\n0.499999 0.113317 0.547599 B\n0.499999 0.886683 0.452401 B\n0.499999 0.613318 0.952400 B\n0.499999 0.386683 0.047599 B\n0.499999 0.134708 0.970756 B\n0.499999 0.865292 0.029244 B\n0.499999 0.634708 0.529244 B\n0.499999 0.365292 0.470756 B\n0.499999 0.207027 0.813631 B\n0.499999 0.792974 0.186368 B\n0.499999 0.707027 0.686368 B\n0.499999 0.292973 0.313631 B\n0.499999 0.024256 0.692623 B\n0.499999 0.975744 0.307376 B\n0.499999 0.524257 0.807376 B\n0.499999 0.475744 0.192624 B\n0.000000 0.143747 0.405143 Os\n0.000000 0.856254 0.594856 Os\n0.000000 0.643747 0.094857 Os\n0.000000 0.356254 0.905143 Os\n",
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{
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"structure_string": "Li4 Cu2 Ni2 P4 O16\n1.0\n0.000000 4.706217 -0.030280\n5.937055 0.000000 0.000000\n0.000000 -0.206641 -10.036500\nLi Cu Ni P O\n4 2 2 4 16\ndirect\n0.000000 0.000000 0.000000 Li\n0.000000 0.500000 0.000000 Li\n0.500000 0.000000 0.500000 Li\n0.500000 0.500000 0.500000 Li\n0.968689 0.250000 0.277601 Cu\n0.031312 0.750001 0.722399 Cu\n0.487165 0.750001 0.222131 Ni\n0.512836 0.250000 0.777869 Ni\n0.579343 0.750001 0.907091 P\n0.079760 0.250000 0.595057 P\n0.920241 0.750001 0.404943 P\n0.420658 0.250000 0.092909 P\n0.713708 0.959971 0.836796 O\n0.713708 0.540030 0.836796 O\n0.226834 0.454902 0.667578 O\n0.226834 0.045099 0.667578 O\n0.754674 0.250000 0.598454 O\n0.802158 0.750001 0.548693 O\n0.197843 0.250000 0.451307 O\n0.747016 0.250000 0.094917 O\n0.773167 0.954902 0.332422 O\n0.773167 0.545099 0.332422 O\n0.286293 0.459971 0.163204 O\n0.286293 0.040029 0.163204 O\n0.252985 0.750001 0.905083 O\n0.708610 0.750001 0.051098 O\n0.245327 0.750001 0.401546 O\n0.291391 0.250000 0.948902 O\n",
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{
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"updated_at": "2022-09-04T14:38:33.317086Z",
"structure_string": "Li2 V4 O8\n1.0\n5.050340 0.000000 2.915815\n1.683447 4.761506 2.915815\n-0.000000 -0.000000 5.831630\nLi V O\n2 4 8\ndirect\n0.874999 0.875001 0.875001 Li\n0.124999 0.125001 0.124999 Li\n0.500000 0.000000 0.499999 V\n0.999999 0.500000 0.500001 V\n0.499999 0.500000 0.000001 V\n0.499999 0.500000 0.500001 V\n0.259938 0.259938 0.259937 O\n0.259938 0.259938 0.720188 O\n0.740064 0.740063 0.740064 O\n0.740064 0.740063 0.279811 O\n0.279811 0.740063 0.740063 O\n0.259937 0.720190 0.259937 O\n0.720189 0.259938 0.259936 O\n0.740063 0.279811 0.740063 O\n",
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{
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"created_at": "2022-09-04T14:38:53.165429Z",
"updated_at": "2022-09-04T14:38:53.165453Z",
"structure_string": "Li4 V2 Cr6 O16\n1.0\n5.080603 0.003343 2.933838\n1.688230 9.410122 2.933923\n-0.000199 0.000265 5.867599\nLi V Cr O\n4 2 6 16\ndirect\n0.437198 0.688448 0.437171 Li\n0.937196 0.188447 0.937171 Li\n0.062813 0.811558 0.062810 Li\n0.562812 0.311559 0.562815 Li\n0.250013 0.249985 0.249994 V\n0.750014 0.749986 0.749991 V\n-0.000003 0.000002 0.500000 Cr\n-0.000000 0.500002 0.500003 Cr\n-0.000001 0.500001 0.000007 Cr\n0.499992 0.000003 0.000002 Cr\n0.499995 0.000000 0.500003 Cr\n0.499993 0.499998 0.000011 Cr\n0.142524 0.122164 0.142587 O\n0.857460 0.877841 0.407289 O\n0.357460 0.377843 0.907293 O\n0.857452 0.877839 0.857410 O\n0.357453 0.377838 0.357415 O\n0.642522 0.622162 0.642590 O\n0.642531 0.622156 0.092724 O\n0.868617 0.394239 0.868584 O\n0.092755 0.622142 0.642557 O\n0.592752 0.122140 0.142555 O\n0.631375 0.105766 0.631422 O\n0.131378 0.605766 0.131427 O\n0.907272 0.377862 0.357441 O\n0.368614 0.894239 0.368578 O\n0.142531 0.122155 0.592719 O\n0.407272 0.877860 0.857436 O\n",
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{
"id": "jvasp-119593",
"created_at": "2022-09-04T14:38:51.782554Z",
"updated_at": "2022-09-04T14:38:51.782582Z",
"structure_string": "Li5 Mn1 F8\n1.0\n5.190090 -0.022207 0.000000\n-2.163225 4.717837 0.000000\n-0.000000 -0.000000 5.739152\nLi Mn F\n5 1 8\ndirect\n0.500000 -0.000000 0.236804 Li\n0.500000 -0.000000 0.763196 Li\n0.500000 0.500000 -0.000000 Li\n-0.000000 0.500000 0.763196 Li\n-0.000000 0.500000 0.236804 Li\n0.500000 0.500000 0.500000 Mn\n0.726580 0.273419 -0.000000 F\n0.740290 0.259709 0.500000 F\n0.269653 0.269654 0.736139 F\n0.730346 0.730347 0.736139 F\n0.269653 0.269654 0.263860 F\n0.730346 0.730347 0.263860 F\n0.259709 0.740291 0.500000 F\n0.273419 0.726581 -0.000000 F\n",
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{
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"created_at": "2022-09-04T14:35:57.024266Z",
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"structure_string": "H16 C4 S4 N8 O8\n1.0\n10.096981 0.000000 -0.000000\n0.000000 10.940123 0.000000\n-0.000000 0.000000 3.627706\nH C S N O\n16 4 4 8 8\ndirect\n0.128674 0.752397 0.222334 H\n0.452637 0.617159 0.374982 H\n0.547363 0.882841 0.874982 H\n0.952637 0.382841 0.625020 H\n0.952637 0.882841 0.874982 H\n0.547363 0.382841 0.625020 H\n0.452637 0.117159 0.125019 H\n0.047363 0.117159 0.125019 H\n0.047363 0.617159 0.374982 H\n0.371326 0.752397 0.222334 H\n0.628674 0.747602 0.722335 H\n0.871326 0.247603 0.777667 H\n0.871326 0.747602 0.722335 H\n0.628674 0.247603 0.777667 H\n0.371326 0.252397 0.277666 H\n0.128674 0.252397 0.277666 H\n0.750000 0.387701 0.613702 C\n0.750000 0.887701 0.886300 C\n0.250000 0.612299 0.386299 C\n0.250000 0.112299 0.113701 C\n0.250000 0.961384 0.862130 S\n0.250000 0.461384 0.637872 S\n0.750000 0.038616 0.137871 S\n0.750000 0.538616 0.362130 S\n0.134538 0.164105 0.173267 N\n0.365462 0.664105 0.326734 N\n0.634538 0.835895 0.826734 N\n0.865461 0.335895 0.673267 N\n0.634538 0.335895 0.673267 N\n0.365462 0.164105 0.173267 N\n0.134538 0.664105 0.326734 N\n0.865461 0.835895 0.826734 N\n0.373121 0.902925 0.018919 O\n0.126879 0.902925 0.018919 O\n0.373121 0.402925 0.481082 O\n0.626878 0.097074 0.981082 O\n0.873121 0.597074 0.518920 O\n0.873121 0.097074 0.981082 O\n0.626878 0.597074 0.518920 O\n0.126879 0.402925 0.481082 O\n",
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{
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"created_at": "2022-09-04T14:36:03.739930Z",
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"structure_string": "Li12 Al4 Si4 O20\n1.0\n5.347184 0.000000 0.000000\n0.000000 15.540792 0.000000\n0.000000 0.000000 4.822269\nLi Al Si O\n12 4 4 20\ndirect\n0.172924 0.696714 0.897669 Li\n0.170947 0.095799 0.897046 Li\n0.829053 0.904201 0.397045 Li\n0.329053 0.595799 0.397045 Li\n0.663611 0.995391 0.894667 Li\n0.336388 0.004609 0.394667 Li\n0.670946 0.404201 0.897046 Li\n0.163611 0.504608 0.894667 Li\n0.672924 0.803286 0.897669 Li\n0.327076 0.196714 0.397669 Li\n0.827075 0.303286 0.397669 Li\n0.836388 0.495391 0.394667 Li\n0.330541 0.800051 0.398516 Al\n0.830541 0.699949 0.398516 Al\n0.169458 0.300051 0.898516 Al\n0.669458 0.199949 0.898516 Al\n0.834203 0.097680 0.394862 Si\n0.165796 0.902320 0.894862 Si\n0.665796 0.597680 0.894862 Si\n0.334203 0.402320 0.394862 Si\n0.350762 0.208843 0.806901 O\n0.649238 0.791157 0.306901 O\n0.189378 0.891649 0.240906 O\n0.810621 0.108350 0.740907 O\n0.310621 0.391650 0.740907 O\n0.689378 0.608350 0.240906 O\n0.313332 0.813644 0.768445 O\n0.686667 0.186356 0.268444 O\n0.186667 0.313644 0.268444 O\n0.813332 0.686356 0.768445 O\n0.125363 0.102331 0.300011 O\n0.625363 0.397669 0.300011 O\n0.374637 0.602331 0.800011 O\n0.313833 0.987905 0.796479 O\n0.686167 0.012095 0.296479 O\n0.186167 0.487905 0.296479 O\n0.813832 0.512095 0.796479 O\n0.850761 0.291157 0.806901 O\n0.874636 0.897669 0.800011 O\n0.149238 0.708843 0.306901 O\n",
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"formula_full": "Li12 Al4 Si4 O20",
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{
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"created_at": "2022-09-04T14:38:13.535934Z",
"updated_at": "2022-09-04T14:38:13.535960Z",
"structure_string": "Li4 Ti3 V3 Cr2 O16\n1.0\n5.830139 -0.000792 0.000540\n-2.914414 5.053909 0.002804\n-0.000963 -0.016588 9.521066\nLi Ti V Cr O\n4 3 3 2 16\ndirect\n0.669004 0.338023 0.893798 Li\n0.996468 0.992963 0.993911 Li\n-0.001945 -0.003875 0.498044 Li\n0.335061 0.670157 0.394016 Li\n0.340722 0.175861 0.215787 Ti\n0.835037 0.175783 0.215799 Ti\n0.166446 0.332904 0.717526 Ti\n0.650719 0.829839 0.709809 V\n0.179101 0.829837 0.709810 V\n0.830960 0.661887 0.208741 V\n0.669518 0.339053 0.487480 Cr\n0.334491 0.669004 0.984106 Cr\n0.164793 0.329619 0.100445 O\n0.163555 0.832284 0.103053 O\n0.328485 0.656985 0.596596 O\n0.479082 0.519627 0.840998 O\n0.040527 0.519630 0.841000 O\n0.835915 0.671847 0.604198 O\n0.962743 0.483419 0.340873 O\n0.521343 0.042718 0.340681 O\n0.832177 0.165901 0.601341 O\n-0.003481 -0.006938 0.809809 O\n0.001992 0.003993 0.313685 O\n0.661820 0.323647 0.099380 O\n0.482112 0.964242 0.841684 O\n0.333707 0.165900 0.601341 O\n0.520662 0.483431 0.340874 O\n0.668709 0.832264 0.103055 O\n",
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{
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"updated_at": "2022-09-04T14:37:05.396865Z",
"structure_string": "Zn2 Cr8 O12\n1.0\n2.942879 0.000000 0.000000\n-1.471440 4.927083 0.000000\n0.000000 -0.000000 15.200652\nZn Cr O\n2 8 12\ndirect\n0.651856 0.303714 0.750000 Zn\n0.348144 0.696285 0.250000 Zn\n0.865677 0.731356 0.045665 Cr\n0.399592 0.799184 0.636912 Cr\n0.134321 0.268642 0.954335 Cr\n0.600408 0.200816 0.363089 Cr\n0.865677 0.731356 0.454335 Cr\n0.134321 0.268642 0.545665 Cr\n0.600408 0.200816 0.136911 Cr\n0.399592 0.799184 0.863088 Cr\n0.778593 0.557188 0.578088 O\n0.221406 0.442813 0.421912 O\n0.221406 0.442813 0.078088 O\n0.778593 0.557188 0.921912 O\n0.037701 0.075401 0.659220 O\n0.499999 -0.000000 0.500000 O\n0.962299 0.924599 0.159220 O\n0.037701 0.075401 0.840781 O\n0.499999 -0.000000 0.000000 O\n0.297228 0.594455 0.750000 O\n0.962299 0.924599 0.340780 O\n0.702770 0.405543 0.250000 O\n",
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{
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"structure_string": "Be2 Zn1 Fe1\n1.0\n-1.623940 1.623940 3.799027\n1.623940 -1.623940 3.799027\n1.623940 1.623940 -3.799027\nBe Zn Fe\n2 1 1\ndirect\n0.000000 0.000000 0.000000 Be\n0.250000 0.750000 0.500000 Be\n0.750000 0.250000 0.500000 Zn\n0.500000 0.500000 0.000000 Fe\n",
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"created_at": "2022-09-04T14:38:18.773804Z",
"updated_at": "2022-09-04T14:38:18.773827Z",
"structure_string": "Ca2 Ni4 O8\n1.0\n3.069044 -0.000000 0.000000\n-1.534522 4.806890 -0.000000\n0.000000 -0.000000 9.508172\nCa Ni O\n2 4 8\ndirect\n0.393529 0.787059 0.750000 Ca\n0.606470 0.212941 0.250000 Ca\n0.860550 0.721103 0.069800 Ni\n0.139449 0.278897 0.930200 Ni\n0.860550 0.721103 0.430200 Ni\n0.139449 0.278897 0.569800 Ni\n0.234119 0.468240 0.395335 O\n0.765880 0.531760 0.604664 O\n0.765880 0.531760 0.895335 O\n0.234119 0.468240 0.104665 O\n0.937673 0.875348 0.250000 O\n0.062326 0.124652 0.750000 O\n0.499999 0.000000 0.000000 O\n0.499999 0.000000 0.500000 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Ca",
"Ni",
"O"
],
"chemical_system": "Ca-Ni-O",
"density": 5.243421458449444,
"density_atomic": 0.09980762182830799,
"volume": 140.26984857011433,
"volume_molar": 6.033748374807952,
"formula_full": "Ca2 Ni4 O8",
"formula_reduced": "Ca(NiO2)2",
"formula_anonymous": "AB2C4",
"energy_above_hull": 1.6112770314285711,
"spacegroup": 63
}
]
}