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{
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"structure_string": "Sr2 Mg3 In5\n1.0\n4.681353 -0.000000 0.000000\n0.000000 4.681353 0.000000\n0.000000 0.000000 12.797767\nSr Mg In\n2 3 5\ndirect\n0.500000 0.000000 0.750193 Sr\n-0.000000 0.500000 0.249807 Sr\n0.000000 0.000000 0.500000 Mg\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.500000 0.000000 0.142004 In\n-0.000000 0.500000 0.635875 In\n-0.000000 0.500000 0.857996 In\n0.500000 0.000000 0.364125 In\n0.500000 0.500000 -0.000000 In\n",
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{
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{
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"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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{
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"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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"structure_string": "Cu4 Sn1 P10\n1.0\n7.344190 0.004822 0.003410\n3.676272 6.367490 0.000000\n3.676272 2.122497 6.003326\nCu Sn P\n4 1 10\ndirect\n0.000034 -0.000011 -0.000011 Cu\n0.380031 0.370635 0.370635 Cu\n0.380031 0.878698 0.370635 Cu\n0.380031 0.370635 0.878699 Cu\n0.711804 0.429399 0.429399 Sn\n0.504386 0.506354 0.994630 P\n0.504386 0.994630 0.506354 P\n0.381081 0.872973 0.872974 P\n0.872192 0.380544 0.873632 P\n0.001049 0.504030 0.504030 P\n0.504386 0.994630 0.994630 P\n0.872193 0.873631 0.380545 P\n0.872192 0.873631 0.873632 P\n0.001048 0.504030 0.990893 P\n0.001049 0.990893 0.504030 P\n",
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{
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"updated_at": "2022-09-04T14:36:17.762388Z",
"structure_string": "Li6 Mn3 F18\n1.0\n8.421652 -0.000010 0.000150\n-4.210835 7.293414 -0.000288\n0.000079 -0.000130 4.568084\nLi Mn F\n6 3 18\ndirect\n-0.000009 0.635993 0.000015 Li\n0.000004 0.301198 0.500019 Li\n0.364009 0.364014 -0.000005 Li\n0.301194 0.000006 0.499981 Li\n0.698802 0.698804 0.499999 Li\n0.635991 -0.000004 -0.000011 Li\n-0.000005 -0.000000 -0.000000 Mn\n0.666662 0.333333 0.490734 Mn\n0.333330 0.666667 0.509265 Mn\n0.459000 0.236502 0.716303 F\n0.763500 0.222509 0.716304 F\n0.902140 0.792276 0.223911 F\n0.777488 0.541005 0.716317 F\n0.548871 0.126534 0.264779 F\n0.792273 0.902144 0.776085 F\n0.577662 0.451120 0.264785 F\n0.540993 0.777485 0.283692 F\n0.236493 0.458994 0.283685 F\n0.207717 0.109869 0.223915 F\n0.109863 0.207721 0.776089 F\n0.873452 0.422333 0.264786 F\n0.422334 0.873464 0.735222 F\n0.126539 0.548879 0.735212 F\n0.222504 0.763500 0.283695 F\n0.097849 0.890130 0.776066 F\n0.451116 0.577666 0.735212 F\n0.890128 0.097854 0.223930 F\n",
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"structure_string": "P4 Pd4 O14\n1.0\n5.263383 0.000000 0.000000\n-2.631692 6.595677 -0.850470\n0.000000 0.004307 8.081986\nP Pd O\n4 4 14\ndirect\n0.490316 0.219000 0.268052 P\n0.509684 0.781001 0.731949 P\n0.271317 0.781001 0.231949 P\n0.728683 0.219000 0.768052 P\n0.500000 0.500000 0.000000 Pd\n0.000000 0.500000 0.500000 Pd\n0.000000 0.000000 0.500000 Pd\n0.000000 0.000000 0.000000 Pd\n0.858850 0.223451 0.591456 O\n0.224598 0.620575 0.714465 O\n0.604024 0.379426 0.785536 O\n0.364601 0.223451 0.091455 O\n0.141150 0.776549 0.408545 O\n0.079691 0.773926 0.088605 O\n0.480581 0.000000 0.750000 O\n0.635399 0.776550 0.908545 O\n0.920309 0.226075 0.911396 O\n0.395977 0.620575 0.214465 O\n0.775402 0.379426 0.285535 O\n0.519418 0.000000 0.250000 O\n0.694234 0.773926 0.588605 O\n0.305766 0.226075 0.411396 O\n",
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{
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"created_at": "2022-09-04T14:38:09.767086Z",
"updated_at": "2022-09-04T14:38:09.767117Z",
"structure_string": "Li2 Ta2 W2 O12\n1.0\n3.686445 -2.125769 -5.990308\n0.000000 4.230537 -5.982883\n3.686445 2.125769 5.990308\nLi Ta W O\n2 2 2 12\ndirect\n0.124999 0.625000 0.375000 Li\n0.624999 0.625000 0.874999 Li\n0.124999 0.625000 0.875000 Ta\n0.124999 0.125000 0.874999 Ta\n0.125000 0.125000 0.375000 W\n0.624999 0.125000 0.874999 W\n0.807416 0.190444 0.814031 O\n0.064032 0.433829 0.557417 O\n0.200212 0.799787 0.799787 O\n0.819688 0.180311 0.180310 O\n0.049786 0.450213 0.950213 O\n0.185967 0.816172 0.192583 O\n0.185967 0.190444 0.192583 O\n0.807416 0.816172 0.814032 O\n0.442582 0.059556 0.935967 O\n0.442582 0.433829 0.935967 O\n0.430310 0.069689 0.569688 O\n0.064032 0.059556 0.557417 O\n",
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"structure_string": "Cu1 H12 N10 O8\n1.0\n5.873165 -0.106909 -2.341268\n-3.577144 6.453497 -0.942728\n0.002587 0.023094 7.469761\nCu H N O\n1 12 10 8\ndirect\n0.000000 0.500000 0.000000 Cu\n0.744169 0.659992 0.078978 H\n0.135191 0.877810 0.966616 H\n0.255831 0.340007 0.921021 H\n0.857014 0.579422 0.273695 H\n0.007865 0.307123 0.256561 H\n0.303725 0.781375 0.907620 H\n0.142986 0.420577 0.726304 H\n0.864809 0.122190 0.033384 H\n0.992135 0.692877 0.743438 H\n0.696276 0.218625 0.092380 H\n0.948307 0.193709 0.739534 H\n0.051694 0.806290 0.260466 H\n0.593979 0.812545 0.392890 N\n0.489872 0.251814 0.336332 N\n0.510128 0.748186 0.663667 N\n0.121444 0.742807 0.895747 N\n0.671414 0.876327 0.599546 N\n0.904489 0.653708 0.175574 N\n0.878556 0.257192 0.104252 N\n0.406021 0.187455 0.607109 N\n0.095512 0.346292 0.824425 N\n0.328587 0.123672 0.400453 N\n0.611214 0.799450 0.856271 O\n0.388786 0.200550 0.143729 O\n0.719964 0.395696 0.449667 O\n0.451478 0.625273 0.281914 O\n0.548522 0.374727 0.718085 O\n0.280036 0.604304 0.550333 O\n0.695442 0.958441 0.331805 O\n0.304558 0.041558 0.668195 O\n",
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{
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"created_at": "2022-09-04T14:38:33.224270Z",
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"structure_string": "Ho2 Bi4 O12\n1.0\n5.602647 -0.000209 -0.000094\n0.000130 6.087001 0.000181\n0.000268 0.000415 8.230095\nHo Bi O\n2 4 12\ndirect\n0.965387 0.912950 0.250012 Ho\n0.465384 0.587051 0.749983 Ho\n0.989839 0.481544 0.002732 Bi\n0.989828 0.481528 0.497276 Bi\n0.489818 0.018469 0.502727 Bi\n0.489849 0.018453 0.997271 Bi\n0.220197 0.767278 0.939379 O\n0.330002 0.329884 0.929724 O\n0.329980 0.329885 0.570271 O\n0.342777 0.031957 0.249995 O\n0.599792 0.942403 0.749996 O\n0.829980 0.170118 0.429730 O\n0.720197 0.732723 0.060625 O\n0.220155 0.767296 0.560603 O\n0.829997 0.170113 0.070276 O\n0.842779 0.468042 0.750008 O\n0.720155 0.732703 0.439400 O\n0.099791 0.557595 0.249999 O\n",
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"structure_string": "Ca7 Ge1\n1.0\n6.364625 0.000000 3.674618\n2.121542 6.000626 3.674618\n0.000000 0.000000 7.349236\nCa Ge\n7 1\ndirect\n0.500000 -0.000000 0.500001 Ca\n0.499999 0.500000 0.500001 Ca\n0.500000 -0.000000 0.000000 Ca\n-0.000000 -0.000000 0.500000 Ca\n0.499999 0.500000 0.000000 Ca\n-0.000000 0.500000 0.500000 Ca\n-0.000000 0.500000 0.000000 Ca\n0.000000 0.000000 0.000000 Ge\n",
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{
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"created_at": "2022-09-04T14:38:10.686887Z",
"updated_at": "2022-09-04T14:38:10.686911Z",
"structure_string": "Li2 Cr6 O16\n1.0\n1.960487 4.573546 0.074813\n-0.017171 -0.011272 12.311334\n4.975981 -0.020480 0.074813\nLi Cr O\n2 6 16\ndirect\n-0.000001 0.000001 -0.000001 Li\n0.000000 0.499999 0.000000 Li\n0.641884 0.127659 0.641883 Cr\n0.641862 0.627645 0.641861 Cr\n0.358140 0.372353 0.358139 Cr\n0.358117 0.872341 0.358116 Cr\n0.000012 0.250006 0.000012 Cr\n-0.000012 0.749994 -0.000012 Cr\n0.780995 0.635024 0.268686 O\n0.781015 0.135037 0.268708 O\n0.731292 0.864963 0.218985 O\n0.731316 0.364975 0.219007 O\n0.268686 0.635024 0.780994 O\n0.268708 0.135037 0.781014 O\n0.228749 0.770733 0.228748 O\n0.259829 0.985836 0.259828 O\n0.771230 0.729253 0.771229 O\n0.771252 0.229268 0.771251 O\n0.219007 0.364975 0.731315 O\n0.259852 0.485848 0.259852 O\n0.740149 0.514150 0.740149 O\n0.740173 0.014165 0.740172 O\n0.228772 0.270745 0.228771 O\n0.218985 0.864963 0.731291 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Li",
"Cr",
"O"
],
"chemical_system": "Cr-Li-O",
"density": 3.442261919614233,
"density_atomic": 0.08550583736963434,
"volume": 280.682591251052,
"volume_molar": 7.042958639147415,
"formula_full": "Li2 Cr6 O16",
"formula_reduced": "LiCr3O8",
"formula_anonymous": "AB3C8",
"energy_above_hull": 3.323447516666667,
"spacegroup": 12
}
]
}