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{
"id": "mp-1665973",
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"structure_string": "Li12 Fe4 O12\n1.0\n-0.000003 -0.000005 3.574333\n9.082647 -0.000125 -0.000007\n-0.000126 9.084676 -0.000013\nLi Fe O\n12 4 12\ndirect\n0.999999 0.169213 0.173801 Li\n0.499999 0.330780 0.673785 Li\n0.499998 0.673716 0.330131 Li\n0.000001 0.826292 0.830149 Li\n0.500000 0.091473 0.356140 Li\n0.000000 0.138588 0.593594 Li\n0.499999 0.361340 0.093624 Li\n0.000001 0.408539 0.856156 Li\n0.999998 0.600606 0.140532 Li\n0.499999 0.645517 0.901759 Li\n0.999998 0.854517 0.401767 Li\n0.500001 0.899373 0.640575 Li\n0.000003 0.616488 0.616017 Fe\n0.499996 0.883534 0.116021 Fe\n0.500007 0.115698 0.883784 Fe\n0.999998 0.384305 0.383768 Fe\n0.499999 0.097028 0.104581 O\n0.000000 0.402984 0.604563 O\n0.000000 0.604253 0.403039 O\n0.500001 0.895754 0.903051 O\n0.500002 0.109571 0.675444 O\n0.000001 0.176420 0.388792 O\n0.500003 0.323573 0.888796 O\n0.999997 0.390411 0.175454 O\n0.999999 0.614290 0.819424 O\n0.499997 0.679731 0.112904 O\n0.000002 0.820284 0.612910 O\n0.500003 0.885722 0.319438 O\n",
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{
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"spacegroup": 139
},
{
"id": "mp-1393378",
"created_at": "2022-09-04T14:43:01.669773Z",
"structure_string": "V4 Zn1 O10\n1.0\n3.528539 0.000000 0.000000\n0.000000 4.872260 0.000000\n0.000000 0.000000 11.726361\nV Zn O\n4 1 10\ndirect\n0.000000 0.579462 0.853966 V\n0.500000 0.403715 0.649822 V\n0.500000 0.403715 0.350178 V\n0.000000 0.579462 0.146034 V\n0.000000 0.824109 0.500000 Zn\n0.500000 0.594120 0.500000 O\n0.000000 0.458274 0.000000 O\n0.500000 0.461220 0.819961 O\n0.000000 0.554152 0.676705 O\n0.500000 0.461220 0.180039 O\n0.000000 0.554152 0.323295 O\n0.000000 0.908156 0.132037 O\n0.500000 0.069818 0.384345 O\n0.500000 0.069818 0.615655 O\n0.000000 0.908156 0.867963 O\n",
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"elements": [
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"formula_full": "V4 Zn1 O10",
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{
"id": "mp-1183499",
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"structure_string": "Be1 Pb1 O3\n1.0\n3.652531 0.000000 0.000000\n0.000000 3.652531 0.000000\n0.000000 0.000000 3.652531\nBe Pb O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Be\n0.500000 0.500000 0.500000 Pb\n0.000000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.000000 0.000000 O\n",
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"spacegroup": 221
},
{
"id": "mp-764074",
"created_at": "2022-09-04T14:43:01.677234Z",
"structure_string": "Na4 Fe2 O6\n1.0\n5.101722 2.821163 0.000000\n-5.101722 2.821163 0.000000\n0.000000 1.473630 5.083185\nNa Fe O\n4 2 6\ndirect\n0.404648 0.589900 0.508374 Na\n0.741125 0.246816 0.498234 Na\n0.246816 0.741125 0.998234 Na\n0.589900 0.404648 0.008374 Na\n0.085508 0.960483 0.483091 Fe\n0.960483 0.085508 0.983091 Fe\n0.138664 0.284865 0.230626 O\n0.284865 0.138664 0.730626 O\n0.376626 0.957096 0.327526 O\n0.854306 0.757560 0.254349 O\n0.957096 0.376626 0.827526 O\n0.757560 0.854306 0.754349 O\n",
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"volume": 146.32242178980266,
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"formula_full": "Na4 Fe2 O6",
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"formula_anonymous": "AB2C3",
"energy": -71.56546785,
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"updated_at": "2021-11-28T01:35:58.241000Z",
"spacegroup": 9
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{
"id": "mp-1215952",
"created_at": "2022-09-04T14:43:01.680591Z",
"structure_string": "Yb1 Mn6 Al6\n1.0\n0.000000 0.000000 4.904605\n-4.296141 4.417580 2.452302\n-4.296141 -4.417580 -2.452302\nYb Mn Al\n1 6 6\ndirect\n0.000000 0.000000 0.000000 Yb\n0.500000 0.000000 0.500000 Mn\n0.000000 0.000000 0.500000 Mn\n0.500000 0.500000 0.000000 Mn\n0.000000 0.500000 0.000000 Mn\n0.500000 0.761724 0.761724 Mn\n0.500000 0.238276 0.238276 Mn\n0.653521 0.346479 0.653521 Al\n0.346479 0.653521 0.346479 Al\n0.000000 0.335311 0.335311 Al\n0.000000 0.664689 0.664689 Al\n0.697294 0.802706 0.197294 Al\n0.302706 0.197294 0.802706 Al\n",
"nsites": 13,
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"elements": [
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"volume": 186.1645486898504,
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"formula_full": "Yb1 Mn6 Al6",
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"formula_anonymous": "AB6C6",
"energy": -81.20399409,
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{
"id": "mp-669382",
"created_at": "2022-09-04T14:43:01.770238Z",
"structure_string": "Co46\n1.0\n3.930005 -6.806968 0.000000\n3.930005 6.806968 0.000000\n0.000000 0.000000 9.686372\nCo\n46\ndirect\n0.000000 0.000000 0.351763 Co\n0.326493 0.163246 0.477930 Co\n0.188617 0.377235 0.227672 Co\n0.001753 0.500877 0.096617 Co\n0.811383 0.188617 0.727672 Co\n0.499123 0.500877 0.096617 Co\n0.675205 0.837602 0.726210 Co\n0.000000 0.000000 0.851763 Co\n0.499123 0.998247 0.096617 Co\n0.485407 0.514593 0.846779 Co\n0.836754 0.673507 0.477930 Co\n0.000000 0.000000 0.104332 Co\n0.175476 0.350952 0.478198 Co\n0.836754 0.163246 0.477930 Co\n0.350952 0.175476 0.978198 Co\n0.824524 0.649048 0.978198 Co\n0.333333 0.666667 0.384061 Co\n0.824524 0.175476 0.978198 Co\n0.673507 0.836754 0.977930 Co\n0.029187 0.514593 0.846779 Co\n0.514593 0.029187 0.346779 Co\n0.500877 0.499123 0.596617 Co\n0.649048 0.824524 0.478198 Co\n0.622765 0.811383 0.227672 Co\n0.514593 0.485407 0.346779 Co\n0.163246 0.836754 0.977930 Co\n0.500877 0.001753 0.596617 Co\n0.837602 0.675205 0.226210 Co\n0.333333 0.666667 0.678776 Co\n0.162398 0.324795 0.726210 Co\n0.970813 0.485407 0.346779 Co\n0.666667 0.333333 0.178776 Co\n0.485407 0.970813 0.846779 Co\n0.175476 0.824524 0.478198 Co\n0.837602 0.162398 0.226210 Co\n0.163246 0.326493 0.977930 Co\n0.666667 0.333333 0.884061 Co\n0.666667 0.333333 0.489654 Co\n0.811383 0.622765 0.727672 Co\n0.162398 0.837602 0.726210 Co\n0.377235 0.188617 0.727672 Co\n0.000000 0.000000 0.604332 Co\n0.324795 0.162398 0.226210 Co\n0.333333 0.666667 0.989654 Co\n0.188617 0.811383 0.227672 Co\n0.998247 0.499123 0.596617 Co\n",
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{
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"structure_string": "Zn6 Ag2\n1.0\n2.914580 -5.048200 0.000000\n2.914580 5.048200 0.000000\n0.000000 0.000000 4.272140\nZn Ag\n6 2\ndirect\n0.163087 0.326175 0.250000 Zn\n0.673825 0.836913 0.250000 Zn\n0.163087 0.836913 0.250000 Zn\n0.836913 0.673825 0.750000 Zn\n0.326175 0.163087 0.750000 Zn\n0.836913 0.163087 0.750000 Zn\n0.333333 0.666667 0.750000 Ag\n0.666667 0.333333 0.250000 Ag\n",
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{
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"structure_string": "Al4 Fe2 P4 O32\n1.0\n6.126944 0.000000 0.000000\n-0.413977 8.992057 0.000000\n-1.367975 -2.620862 10.687319\nAl Fe P O\n4 2 4 32\ndirect\n0.813876 0.304112 0.688626 Al\n0.186124 0.695888 0.311374 Al\n0.500000 0.000000 0.500000 Al\n0.000000 0.500000 0.500000 Al\n0.000000 0.000000 0.000000 Fe\n0.000000 0.000000 0.500000 Fe\n0.792702 0.003095 0.740130 P\n0.207298 0.996905 0.259870 P\n0.694379 0.686210 0.364954 P\n0.305621 0.313790 0.635046 P\n0.820965 0.178761 0.800052 O\n0.179035 0.821239 0.199948 O\n0.989451 0.955742 0.666473 O\n0.010549 0.044258 0.333527 O\n0.571021 0.958109 0.656342 O\n0.428979 0.041891 0.343658 O\n0.806761 0.923134 0.851916 O\n0.193239 0.076866 0.148084 O\n0.709472 0.860778 0.433053 O\n0.290528 0.139222 0.566947 O\n0.534947 0.359469 0.708668 O\n0.465053 0.640531 0.291332 O\n0.872868 0.667709 0.275045 O\n0.127132 0.332291 0.724955 O\n0.747799 0.594781 0.464811 O\n0.252201 0.405219 0.535189 O\n0.893888 0.481872 0.647902 O\n0.106112 0.518128 0.352098 O\n0.764932 0.150115 0.542837 O\n0.235068 0.849885 0.457163 O\n0.750380 0.227338 0.146781 O\n0.249620 0.772662 0.853219 O\n0.732313 0.070066 0.089773 O\n0.267687 0.929934 0.910227 O\n0.848262 0.592003 0.932785 O\n0.151738 0.407997 0.067215 O\n0.817576 0.303326 0.413794 O\n0.182424 0.696674 0.586206 O\n0.682961 0.614119 0.985513 O\n0.317039 0.385881 0.014487 O\n0.634109 0.266825 0.232242 O\n0.365891 0.733175 0.767758 O\n",
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{
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{
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"structure_string": "Gd10 Pb6\n1.0\n4.600856 -7.968917 0.000000\n4.600856 7.968917 0.000000\n0.000000 0.000000 6.746092\nGd Pb\n10 6\ndirect\n0.666667 0.333333 0.000000 Gd\n0.333333 0.666667 0.000000 Gd\n0.333333 0.666667 0.500000 Gd\n0.666667 0.333333 0.500000 Gd\n0.760810 0.760810 0.750000 Gd\n0.239190 0.000000 0.750000 Gd\n0.000000 0.239190 0.750000 Gd\n0.239190 0.239190 0.250000 Gd\n0.760810 0.000000 0.250000 Gd\n0.000000 0.760810 0.250000 Gd\n0.395432 0.395432 0.750000 Pb\n0.604568 0.000000 0.750000 Pb\n0.000000 0.604568 0.750000 Pb\n0.604568 0.604568 0.250000 Pb\n0.395432 0.000000 0.250000 Pb\n0.000000 0.395432 0.250000 Pb\n",
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"energy_uncorrected": -171.70359786,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:36:00.728000Z",
"spacegroup": 193
},
{
"id": "mp-1076584",
"created_at": "2022-09-04T14:43:01.691240Z",
"structure_string": "La6 Sm2 V3 Cr5 O24\n1.0\n7.815975 0.000000 0.000000\n0.000000 7.874472 0.000000\n0.000000 0.004839 7.918226\nLa Sm V Cr O\n6 2 3 5 24\ndirect\n0.750287 0.748445 0.747677 La\n0.249713 0.748445 0.747677 La\n0.749990 0.748518 0.252470 La\n0.250010 0.748518 0.252470 La\n0.750302 0.251449 0.252550 La\n0.249698 0.251449 0.252550 La\n0.750170 0.251936 0.746701 Sm\n0.249830 0.251936 0.746701 Sm\n0.000000 0.000796 0.999176 V\n0.500000 0.000412 0.999528 V\n0.000000 0.499504 0.999284 V\n0.000000 0.000399 0.500400 Cr\n0.500000 0.000526 0.500600 Cr\n0.500000 0.499443 0.999524 Cr\n0.000000 0.499528 0.500427 Cr\n0.500000 0.499513 0.500516 Cr\n0.000000 0.747895 0.000801 O\n0.500000 0.747819 0.998422 O\n0.000000 0.750080 0.500412 O\n0.500000 0.749469 0.500098 O\n0.000000 0.252222 0.995527 O\n0.500000 0.252034 0.997735 O\n0.000000 0.249876 0.503589 O\n0.500000 0.250524 0.503925 O\n0.000000 0.005045 0.747908 O\n0.500000 0.002320 0.747099 O\n0.000000 0.998748 0.251797 O\n0.500000 0.001616 0.253165 O\n0.000000 0.496046 0.745437 O\n0.500000 0.496083 0.749472 O\n0.000000 0.499840 0.254525 O\n0.500000 0.499908 0.250639 O\n0.750119 0.001742 0.998332 O\n0.249881 0.001742 0.998332 O\n0.750115 0.001978 0.502038 O\n0.249885 0.001978 0.502038 O\n0.749016 0.498184 0.998149 O\n0.250984 0.498184 0.998149 O\n0.749508 0.497926 0.502080 O\n0.250492 0.497926 0.502080 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
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"Sm",
"V",
"Cr",
"O"
],
"chemical_system": "Cr-La-O-Sm-V",
"density": 6.579397842394135,
"density_atomic": 0.08207813761136577,
"volume": 487.34049241464515,
"volume_molar": 7.337082608421764,
"formula_full": "La6 Sm2 V3 Cr5 O24",
"formula_reduced": "La6Sm2V3Cr5O24",
"formula_anonymous": "A2B3C5D6E24",
"energy": -357.13290012000004,
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"total_magnetization": 21.000568,
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"updated_at": "2021-11-28T01:36:01.361000Z",
"spacegroup": 6
}
]
}