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{
"id": "jvasp-23790",
"created_at": "2022-09-04T14:37:53.131855Z",
"updated_at": "2022-09-04T14:37:53.131881Z",
"structure_string": "Sc4 Fe2 B4 Ir10\n1.0\n9.287181 0.000000 0.000000\n0.000000 9.287181 0.000000\n0.000000 -0.000000 3.101706\nSc Fe B Ir\n4 2 4 10\ndirect\n0.176590 0.676590 0.000000 Sc\n0.823410 0.323410 0.000000 Sc\n0.323410 0.176590 0.000000 Sc\n0.676590 0.823410 0.000000 Sc\n0.000000 0.000000 0.000000 Fe\n0.500000 0.500000 0.000000 Fe\n0.124449 0.375551 0.000000 B\n0.624449 0.124449 0.000000 B\n0.375551 0.875551 0.000000 B\n0.875551 0.624449 0.000000 B\n0.214563 0.928912 0.500001 Ir\n0.500000 0.000000 0.500001 Ir\n0.714563 0.571088 0.500001 Ir\n0.571088 0.285437 0.500001 Ir\n0.428912 0.714563 0.500001 Ir\n0.285437 0.428912 0.500001 Ir\n0.000000 0.500000 0.500001 Ir\n0.928912 0.785437 0.500001 Ir\n0.785437 0.071088 0.500001 Ir\n0.071088 0.214563 0.500001 Ir\n",
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{
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"structure_string": "Zn1 In2 Cu2 S5\n1.0\n10.028769 -0.001727 2.756318\n9.256055 3.860267 2.756318\n0.002125 0.000425 5.521283\nZn In Cu S\n1 2 2 5\ndirect\n0.594793 0.594794 0.407953 Zn\n0.198465 0.198467 0.811103 In\n0.404254 0.404256 0.595487 In\n0.001053 0.001055 0.991214 Cu\n0.801281 0.801282 0.194544 Cu\n0.504682 0.504684 0.768076 S\n0.093227 0.093228 0.168078 S\n0.700698 0.700700 0.522273 S\n0.300900 0.300903 0.973894 S\n0.900639 0.900640 0.317382 S\n",
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"density_atomic": 0.04676958486974612,
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{
"id": "jvasp-98377",
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"updated_at": "2022-09-04T14:36:14.832826Z",
"structure_string": "Mg4 Ge2 B4 Rh10\n1.0\n2.929302 0.000000 0.000000\n-0.000000 9.392835 0.000000\n0.000000 0.000000 9.392835\nMg Ge B Rh\n4 2 4 10\ndirect\n0.000000 0.674429 0.174429 Mg\n0.000000 0.825570 0.674429 Mg\n0.000000 0.174429 0.325571 Mg\n0.000000 0.325571 0.825570 Mg\n0.000000 0.500000 0.500000 Ge\n0.000000 0.000000 0.000000 Ge\n0.000000 0.874856 0.374856 B\n0.000000 0.625143 0.874856 B\n0.000000 0.374856 0.125144 B\n0.000000 0.125144 0.625143 B\n0.500000 0.213034 0.072888 Rh\n0.500000 0.427112 0.286966 Rh\n0.500000 0.572887 0.713034 Rh\n0.500000 0.286966 0.572887 Rh\n0.500000 0.713034 0.427112 Rh\n0.500000 0.786966 0.927112 Rh\n0.500000 0.072888 0.786966 Rh\n0.500000 0.927112 0.213034 Rh\n0.500000 0.000000 0.500000 Rh\n0.500000 0.500000 0.000000 Rh\n",
"nsites": 20,
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},
{
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"created_at": "2022-09-04T14:38:08.188679Z",
"updated_at": "2022-09-04T14:38:08.188707Z",
"structure_string": "Li4 H4 Se2 O10\n1.0\n0.000000 5.584224 0.020164\n4.977108 0.000000 0.000000\n0.000000 -2.508775 -8.043456\nLi H Se O\n4 4 2 10\ndirect\n0.560117 0.410474 0.898090 Li\n0.682387 0.900957 0.503941 Li\n0.439883 0.910475 0.101911 Li\n0.317614 0.400957 0.496060 Li\n0.994778 0.774211 0.045570 H\n0.041797 0.015429 0.180415 H\n0.005223 0.274210 0.954431 H\n0.958204 0.515430 0.819586 H\n0.721401 0.401759 0.293531 Se\n0.278599 0.901759 0.706470 Se\n0.313051 0.236305 0.709264 O\n0.381833 0.776358 0.554850 O\n0.618167 0.276358 0.445151 O\n0.909169 0.440097 0.913846 O\n0.545036 0.281218 0.110651 O\n0.982126 0.811035 0.677928 O\n0.017875 0.311035 0.322073 O\n0.454965 0.781218 0.889350 O\n0.090831 0.940097 0.086155 O\n0.686950 0.736305 0.290737 O\n",
"nsites": 20,
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{
"id": "jvasp-63281",
"created_at": "2022-09-04T14:36:11.228364Z",
"updated_at": "2022-09-04T14:36:11.228382Z",
"structure_string": "Mg4 Ge2 B4 Rh10\n1.0\n9.402870 -0.000000 0.000000\n0.000000 9.402870 -0.000000\n0.000000 -0.000000 2.932757\nMg Ge B Rh\n4 2 4 10\ndirect\n0.825620 0.325620 0.000000 Mg\n0.174380 0.674380 0.000000 Mg\n0.325620 0.174380 0.000000 Mg\n0.674380 0.825620 0.000000 Mg\n0.000000 0.000000 0.000000 Ge\n0.500000 0.500000 0.000000 Ge\n0.125131 0.374869 0.000000 B\n0.874869 0.625131 0.000000 B\n0.625131 0.125131 0.000000 B\n0.374869 0.874869 0.000000 B\n0.500000 0.000000 0.500001 Rh\n0.072863 0.213247 0.500001 Rh\n0.927137 0.786753 0.500001 Rh\n0.213247 0.927137 0.500001 Rh\n0.786753 0.072863 0.500001 Rh\n0.572863 0.286753 0.500001 Rh\n0.427137 0.713247 0.500001 Rh\n0.713247 0.572863 0.500001 Rh\n0.286753 0.427137 0.500001 Rh\n0.000000 0.500000 0.500001 Rh\n",
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{
"id": "jvasp-98600",
"created_at": "2022-09-04T14:35:53.791232Z",
"updated_at": "2022-09-04T14:35:53.791249Z",
"structure_string": "Zn4 Si2 H4 O10\n1.0\n-4.235699 5.402882 2.563187\n4.235699 -5.402882 2.563187\n4.235699 5.402882 -2.563187\nZn Si H O\n4 2 4 10\ndirect\n0.840535 0.206046 0.042429 Zn\n0.163616 0.798105 0.957571 Zn\n0.840535 0.798105 0.634489 Zn\n0.163616 0.206045 0.365511 Zn\n0.362775 0.508832 0.853944 Si\n0.654889 0.508832 0.146056 Si\n0.651739 0.062076 0.410336 H\n0.651739 0.241403 0.589663 H\n0.179881 0.559970 0.380088 H\n0.179881 0.799794 0.619912 H\n0.597797 0.597797 -0.000000 O\n0.430679 0.796565 0.955474 O\n0.841090 0.475205 0.044526 O\n0.430679 0.475205 0.634114 O\n0.841090 0.796565 0.365886 O\n0.028174 0.192617 0.835557 O\n0.357060 0.192617 0.164443 O\n0.030301 0.338305 0.308004 O\n0.030301 0.722297 0.691996 O\n0.529926 0.029926 0.500000 O\n",
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{
"id": "jvasp-119723",
"created_at": "2022-09-04T14:38:36.922497Z",
"updated_at": "2022-09-04T14:38:36.922517Z",
"structure_string": "Li4 Ti2 Co4 O10\n1.0\n4.804819 -0.064564 1.672927\n1.771828 4.737695 0.626964\n-0.093454 -0.062438 7.700556\nLi Ti Co O\n4 2 4 10\ndirect\n0.104181 0.496182 0.793931 Li\n0.199441 -0.000537 0.598820 Li\n0.506685 0.512616 0.001400 Li\n0.795709 -0.002376 0.404886 Li\n0.683518 0.506008 0.611066 Ti\n-0.009148 0.003173 0.997980 Ti\n0.923609 0.486850 0.203030 Co\n0.608086 0.000505 0.791737 Co\n0.297037 0.495517 0.389644 Co\n0.383286 0.015970 0.216579 Co\n0.933672 0.732942 0.598207 O\n0.149867 0.762743 0.185722 O\n0.036471 0.254003 0.417135 O\n0.346218 0.748726 0.798493 O\n0.547609 0.734970 0.407927 O\n0.668890 0.244439 0.185686 O\n0.250979 0.228423 -0.004704 O\n0.464542 0.264166 0.595850 O\n0.757933 0.762076 0.005752 O\n0.851427 0.253604 0.800860 O\n",
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{
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"created_at": "2022-09-04T14:38:05.266836Z",
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"structure_string": "In4 H20 N8 F8\n1.0\n7.737236 0.000000 -0.793518\n0.000000 5.410786 0.000000\n-0.055156 0.000000 8.666691\nIn H N F\n4 20 8 8\ndirect\n0.639428 0.572631 0.354633 In\n0.139427 0.927370 0.854633 In\n0.360573 0.427370 0.645367 In\n0.860573 0.072631 0.145367 In\n0.110185 0.363437 0.337681 H\n0.610185 0.136563 0.837681 H\n0.889815 0.636564 0.662319 H\n0.389815 0.863437 0.162319 H\n0.691523 0.247218 0.679182 H\n0.808477 0.747218 0.820817 H\n0.308477 0.752783 0.320817 H\n0.062529 0.495927 0.166341 H\n0.562530 0.004073 0.666341 H\n0.191523 0.252782 0.179183 H\n0.437471 0.995928 0.333659 H\n0.683420 0.495677 0.063381 H\n0.183420 0.004323 0.563381 H\n0.316580 0.504323 0.936619 H\n0.816580 0.995678 0.436618 H\n0.542782 0.281968 0.103805 H\n0.042781 0.218032 0.603805 H\n0.457218 0.718032 0.896195 H\n0.957219 0.781969 0.396195 H\n0.937471 0.504073 0.833658 H\n0.083407 0.326721 0.221150 N\n0.583407 0.173280 0.721150 N\n0.916593 0.673280 0.778849 N\n0.416593 0.826721 0.278850 N\n0.161019 0.140312 0.642570 N\n0.338981 0.640312 0.857429 N\n0.838981 0.859689 0.357429 N\n0.661019 0.359689 0.142570 N\n0.184463 0.655973 0.498018 F\n0.561004 0.694157 0.585592 F\n0.061004 0.805844 0.085592 F\n0.438997 0.305844 0.414407 F\n0.938997 0.194156 0.914407 F\n0.815537 0.344028 0.501982 F\n0.315537 0.155972 0.001982 F\n0.684463 0.844029 0.998018 F\n",
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{
"id": "jvasp-44917",
"created_at": "2022-09-04T14:38:07.928839Z",
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"structure_string": "Li4 Ti2 Ni4 O10\n1.0\n4.360422 -2.548406 0.008766\n1.488072 -0.848502 4.790685\n-1.503145 -7.575719 0.032272\nLi Ti Ni O\n4 2 4 10\ndirect\n0.199513 0.999984 0.600975 Li\n0.301003 0.500004 0.397997 Li\n0.800652 0.000003 0.398688 Li\n0.495684 0.500008 0.008620 Li\n0.394885 -0.000001 0.210238 Ti\n0.696222 0.499990 0.607577 Ti\n0.604960 0.000005 0.790071 Ni\n0.897710 0.500002 0.204578 Ni\n0.102565 0.500002 0.794858 Ni\n0.000356 1.000000 0.999286 Ni\n0.936514 0.735854 0.601365 O\n0.053711 0.249287 0.398943 O\n0.361258 0.743681 0.789940 O\n0.462119 0.264150 0.601364 O\n0.161900 0.766381 0.197529 O\n0.249283 0.243363 0.005788 O\n0.848809 0.256310 0.789937 O\n0.640566 0.233630 0.197528 O\n0.547344 0.750720 0.398941 O\n0.744925 0.756639 0.005788 O\n",
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{
"id": "jvasp-44914",
"created_at": "2022-09-04T14:38:10.128943Z",
"updated_at": "2022-09-04T14:38:10.128960Z",
"structure_string": "Li4 Ti2 Co4 O10\n1.0\n5.050100 -0.005592 0.000516\n1.598163 4.756393 -0.000661\n2.523991 -0.001122 7.335378\nLi Ti Co O\n4 2 4 10\ndirect\n0.199538 0.999958 0.600904 Li\n0.002604 0.000072 0.994680 Li\n0.700477 0.499945 0.599099 Li\n0.897336 0.500000 0.205322 Li\n0.098853 0.499949 0.802340 Ti\n0.801160 0.999975 0.397660 Ti\n0.302261 0.499955 0.395462 Co\n0.497565 0.500181 0.004789 Co\n0.597717 0.999882 0.804537 Co\n0.402394 0.000019 0.195211 Co\n0.950030 0.749960 0.599983 O\n0.042444 0.235582 0.398382 O\n0.340807 0.735632 0.801602 O\n0.450012 0.249960 0.600018 O\n0.133846 0.757025 0.207186 O\n0.241097 0.257026 0.992813 O\n0.857524 0.264431 0.801644 O\n0.658946 0.243034 0.207181 O\n0.559187 0.764380 0.398373 O\n0.766189 0.743035 0.992819 O\n",
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{
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"structure_string": "Li4 Ti2 Co4 O10\n1.0\n5.092901 -0.056962 0.039138\n1.875855 4.741536 0.014208\n2.596950 -0.015152 7.325934\nLi Ti Co O\n4 2 4 10\ndirect\n0.101687 0.504188 0.793503 Li\n0.202727 0.001122 0.598673 Li\n0.491726 0.487463 0.001499 Li\n0.798951 0.002317 0.405426 Li\n0.704969 0.493647 0.611543 Ti\n0.010515 -0.003360 -0.002241 Ti\n0.873913 0.512799 0.202866 Co\n0.600405 0.000209 0.791549 Co\n0.313102 0.505358 0.389495 Co\n0.400122 0.983358 0.216671 Co\n0.939443 0.736307 0.595826 O\n0.145570 0.755448 0.185804 O\n0.044641 0.264837 0.407890 O\n0.347564 0.745951 0.800880 O\n0.546619 0.746274 0.417043 O\n0.663732 0.237570 0.185868 O\n0.236917 0.237453 0.005959 O\n0.467545 0.267067 0.597898 O\n0.753948 0.770575 -0.004792 O\n0.855888 0.251435 0.798639 O\n",
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{
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"created_at": "2022-09-04T14:38:04.946179Z",
"updated_at": "2022-09-04T14:38:04.946205Z",
"structure_string": "Li4 Ti2 Fe4 O10\n1.0\n4.383478 -2.562450 -0.112065\n1.397713 -0.795660 4.769844\n-1.518289 -7.629441 -0.027689\nLi Ti Fe O\n4 2 4 10\ndirect\n0.200145 0.000014 0.599677 Li\n0.002734 0.999989 0.994581 Li\n0.699816 0.500018 0.600322 Li\n0.897310 0.499994 0.205416 Li\n0.099411 0.500008 0.801159 Ti\n0.800572 0.000010 0.398838 Ti\n0.304034 0.499997 0.391946 Fe\n0.490923 0.499990 0.018148 Fe\n0.595978 0.000007 0.808061 Fe\n0.409082 0.999994 0.181848 Fe\n0.949993 0.749997 0.600003 O\n0.046890 0.237965 0.397482 O\n0.344370 0.737962 0.802521 O\n0.449997 0.249996 0.599998 O\n0.125149 0.761168 0.208199 O\n0.233334 0.261175 0.991801 O\n0.853106 0.262025 0.802517 O\n0.666672 0.238821 0.208195 O\n0.555625 0.762027 0.397480 O\n0.774860 0.738825 0.991804 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Li",
"Ti",
"Fe",
"O"
],
"chemical_system": "Fe-Li-O-Ti",
"density": 4.691504449192267,
"density_atomic": 0.11147942746478677,
"volume": 179.4052988504757,
"volume_molar": 5.402019813837155,
"formula_full": "Li4 Ti2 Fe4 O10",
"formula_reduced": "Li2TiFe2O5",
"formula_anonymous": "AB2C2D5",
"energy_above_hull": 2.6801416833333334,
"spacegroup": 15
}
]
}