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{
"id": "mp-756272",
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"structure_string": "La4 Dy4 O12\n1.0\n5.941605 0.000000 0.000000\n0.000000 6.127900 0.000000\n0.000000 0.000000 8.576976\nLa Dy O\n4 4 12\ndirect\n0.490125 0.043967 0.486755 La\n0.990125 0.456033 0.986755 La\n0.009875 0.543967 0.486755 La\n0.509875 0.956033 0.986755 La\n0.000116 0.005026 0.741818 Dy\n0.500116 0.494974 0.241818 Dy\n0.499884 0.505026 0.741818 Dy\n0.999884 0.994974 0.241818 Dy\n0.127069 0.063869 0.994006 O\n0.676959 0.172648 0.184813 O\n0.693171 0.201696 0.816406 O\n0.193171 0.298304 0.316406 O\n0.176959 0.327352 0.684813 O\n0.627069 0.436131 0.494006 O\n0.372931 0.563869 0.994006 O\n0.823041 0.672648 0.184813 O\n0.806829 0.701696 0.816406 O\n0.306829 0.798304 0.316406 O\n0.323041 0.827352 0.684813 O\n0.872931 0.936131 0.494006 O\n",
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{
"id": "mp-756273",
"created_at": "2022-09-04T14:39:11.975348Z",
"structure_string": "Lu4 H12 O12\n1.0\n10.111216 0.000000 0.000000\n0.000000 5.296834 0.000000\n0.000000 0.610891 6.137027\nLu H O\n4 12 12\ndirect\n0.670267 0.990680 0.962175 Lu\n0.170267 0.009320 0.537825 Lu\n0.829733 0.990680 0.462175 Lu\n0.329733 0.009320 0.037825 Lu\n0.193396 0.409690 0.810187 H\n0.973926 0.759846 0.805129 H\n0.387450 0.689650 0.726778 H\n0.887450 0.310350 0.773222 H\n0.473926 0.240154 0.694871 H\n0.693396 0.590310 0.689813 H\n0.306604 0.409690 0.310187 H\n0.526074 0.759846 0.305129 H\n0.112550 0.689650 0.226778 H\n0.612550 0.310350 0.273222 H\n0.026074 0.240154 0.194871 H\n0.806604 0.590310 0.189813 H\n0.493754 0.208778 0.849697 O\n0.181097 0.225581 0.827846 O\n0.805747 0.223014 0.744412 O\n0.305747 0.776986 0.755588 O\n0.681097 0.774419 0.672154 O\n0.993754 0.791222 0.650303 O\n0.006246 0.208778 0.349697 O\n0.318903 0.225581 0.327846 O\n0.694253 0.223014 0.244412 O\n0.194253 0.776986 0.255588 O\n0.818903 0.774419 0.172154 O\n0.506246 0.791222 0.150303 O\n",
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"formula_full": "Lu4 H12 O12",
"formula_reduced": "Lu(HO)3",
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"updated_at": "2021-11-28T01:34:43.010000Z",
"spacegroup": 14
},
{
"id": "mp-756274",
"created_at": "2022-09-04T14:45:28.980213Z",
"structure_string": "Na6 Fe2 B2 P2 O14\n1.0\n6.695724 0.000000 0.000000\n0.000000 5.244721 0.000000\n0.000000 0.147032 8.941848\nNa Fe B P O\n6 2 2 2 14\ndirect\n0.750000 0.243184 0.924531 Na\n0.998119 0.749917 0.747812 Na\n0.501881 0.749917 0.747812 Na\n0.498119 0.250083 0.252188 Na\n0.001881 0.250083 0.252188 Na\n0.250000 0.756816 0.075469 Na\n0.250000 0.221733 0.661602 Fe\n0.750000 0.778267 0.338398 Fe\n0.250000 0.263404 0.934735 B\n0.750000 0.736596 0.065265 B\n0.750000 0.289070 0.577090 P\n0.250000 0.710930 0.422910 P\n0.750000 0.706077 0.916427 O\n0.250000 0.027028 0.862621 O\n0.250000 0.467480 0.829052 O\n0.935750 0.222675 0.674484 O\n0.564250 0.222675 0.674484 O\n0.750000 0.582493 0.538513 O\n0.250000 0.861507 0.570332 O\n0.750000 0.138493 0.429668 O\n0.250000 0.417507 0.461487 O\n0.435750 0.777325 0.325516 O\n0.064250 0.777325 0.325516 O\n0.750000 0.532520 0.170948 O\n0.750000 0.972972 0.137379 O\n0.250000 0.293923 0.083573 O\n",
"nsites": 26,
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"elements": [
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"formula_full": "Na6 Fe2 B2 P2 O14",
"formula_reduced": "Na3FeBPO7",
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"energy": -181.27428036,
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"updated_at": "2021-11-28T01:37:03.265000Z",
"spacegroup": 11
},
{
"id": "mp-756275",
"created_at": "2022-09-04T14:43:07.674789Z",
"structure_string": "Li4 Ti4 Cr4 O16\n1.0\n0.000003 4.222725 -4.222711\n0.000008 4.229076 4.229184\n8.400056 0.000012 0.000007\nLi Ti Cr O\n4 4 4 16\ndirect\n0.000016 0.249968 0.121765 Li\n0.500004 0.749973 0.621800 Li\n0.000015 0.749967 0.878186 Li\n0.500006 0.249969 0.378216 Li\n0.250017 0.750042 0.250004 Ti\n0.750021 0.250032 0.750005 Ti\n0.749984 0.750035 0.249997 Ti\n0.249986 0.250041 0.749996 Ti\n0.499993 0.999817 0.000047 Cr\n0.000007 0.999968 0.500017 Cr\n0.999951 0.499974 0.499964 Cr\n0.499990 0.499986 0.999992 Cr\n0.999995 0.528379 0.257960 O\n0.500008 0.028328 0.757970 O\n0.000007 0.971645 0.257960 O\n0.500006 0.471618 0.758050 O\n0.999997 0.028374 0.741991 O\n0.500008 0.528355 0.242080 O\n0.999998 0.471649 0.741989 O\n0.500014 0.971595 0.241995 O\n0.772369 0.750107 0.483304 O\n0.272447 0.249965 0.983353 O\n0.227596 0.750095 0.483303 O\n0.727574 0.249980 0.983354 O\n0.227558 0.250106 0.516654 O\n0.727644 0.749971 0.016697 O\n0.772414 0.250090 0.516651 O\n0.272377 0.749972 0.016700 O\n",
"nsites": 28,
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"density": 3.781342239386144,
"density_atomic": 0.09332601879624434,
"volume": 300.0235128547751,
"volume_molar": 6.452799377575447,
"formula_full": "Li4 Ti4 Cr4 O16",
"formula_reduced": "LiTiCrO4",
"formula_anonymous": "ABCD4",
"energy": -237.81689221,
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"spacegroup": 74
},
{
"id": "mp-756276",
"created_at": "2022-09-04T14:41:07.447828Z",
"structure_string": "Ce2 Hf2 O8\n1.0\n-2.656249 2.656249 5.434863\n2.656249 -2.656249 5.434863\n2.656249 2.656249 -5.434863\nCe Hf O\n2 2 8\ndirect\n0.250000 0.750000 0.500000 Ce\n0.500000 0.500000 0.000000 Ce\n0.000000 0.000000 0.000000 Hf\n0.750000 0.250000 0.500000 Hf\n0.095739 0.140794 0.534312 O\n0.890794 0.856481 0.545054 O\n0.311427 0.345739 0.454946 O\n0.143519 0.688573 0.034312 O\n0.606481 0.561427 0.465688 O\n0.438573 0.904261 0.045054 O\n0.859206 0.393519 0.954946 O\n0.654261 0.109206 0.965688 O\n",
"nsites": 12,
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"elements": [
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"density": 8.284036143482258,
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"volume": 153.3861547240267,
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"formula_full": "Ce2 Hf2 O8",
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},
{
"id": "mp-756277",
"created_at": "2022-09-04T14:41:51.556995Z",
"structure_string": "Er6 Ta2 O14\n1.0\n-6.349783 0.000000 0.000000\n0.865592 6.380360 0.000000\n-0.047707 -2.196077 -7.223905\nEr Ta O\n6 2 14\ndirect\n0.736567 0.460897 0.115087 Er\n0.732496 0.458300 0.608583 Er\n0.544589 0.993169 0.749553 Er\n0.455411 0.006831 0.250447 Er\n0.267504 0.541700 0.391417 Er\n0.263433 0.539103 0.884913 Er\n0.000000 0.000000 0.000000 Ta\n0.000000 0.000000 0.500000 Ta\n0.707232 0.065201 0.480225 O\n0.922976 0.679186 0.959940 O\n0.706579 0.072790 0.051729 O\n0.931694 0.665692 0.385602 O\n0.903840 0.938875 0.734066 O\n0.558187 0.349376 0.833393 O\n0.542522 0.361142 0.342790 O\n0.457478 0.638858 0.657210 O\n0.441813 0.650624 0.166607 O\n0.096160 0.061125 0.265934 O\n0.068306 0.334308 0.614398 O\n0.293421 0.927210 0.948271 O\n0.077024 0.320814 0.040060 O\n0.292768 0.934799 0.519775 O\n",
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{
"id": "mp-756278",
"created_at": "2022-09-04T14:43:40.735157Z",
"structure_string": "Li4 Ti3 Cr3 Co2 O16\n1.0\n5.814109 -0.023779 -0.006411\n-2.927656 5.070242 -0.000438\n-0.009774 -0.006499 9.396076\nLi Ti Cr Co O\n4 3 3 2 16\ndirect\n0.336662 0.668239 0.892904 Li\n0.989932 0.994903 0.994724 Li\n0.999859 0.999832 0.498301 Li\n0.666000 0.333111 0.395591 Li\n0.166969 0.830699 0.211673 Ti\n0.166950 0.336373 0.211767 Ti\n0.340474 0.170046 0.715869 Ti\n0.653093 0.826594 0.213064 Cr\n0.829951 0.659499 0.708840 Cr\n0.830076 0.170472 0.708588 Cr\n0.333868 0.667092 0.484060 Co\n0.672302 0.336073 0.979874 Co\n0.170488 0.832459 0.602612 O\n0.045229 0.522717 0.343237 O\n0.325134 0.662525 0.099793 O\n0.996963 0.998537 0.310885 O\n0.998580 0.999355 0.808097 O\n0.170315 0.338296 0.602721 O\n0.477299 0.954589 0.344249 O\n0.477276 0.522858 0.344287 O\n0.338257 0.169071 0.102871 O\n0.667387 0.833906 0.605389 O\n0.527743 0.480660 0.844054 O\n0.527864 0.046969 0.843924 O\n0.663494 0.331743 0.599858 O\n0.836593 0.665063 0.101028 O\n0.954663 0.477199 0.838544 O\n0.836581 0.171418 0.101032 O\n",
"nsites": 28,
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"density_atomic": 0.10132747061841256,
"volume": 276.33177685293987,
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"formula_full": "Li4 Ti3 Cr3 Co2 O16",
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{
"id": "mp-756280",
"created_at": "2022-09-04T14:44:02.654911Z",
"structure_string": "Li8 Ti12 Cr4 O32\n1.0\n0.025543 4.243267 4.243698\n8.459290 -4.190631 4.242149\n4.210173 4.208706 -8.427250\nLi Ti Cr O\n8 12 4 32\ndirect\n0.250629 0.750244 0.500094 Li\n0.000627 0.000198 0.000099 Li\n0.750636 0.250240 0.500095 Li\n0.500631 0.500260 0.000112 Li\n0.811850 0.937237 0.624888 Li\n0.561884 0.187261 0.124913 Li\n0.311857 0.437265 0.624875 Li\n0.061886 0.687288 0.124920 Li\n0.281349 0.093662 0.562490 Ti\n0.031240 0.343753 0.062524 Ti\n0.781197 0.593850 0.562440 Ti\n0.531214 0.843731 0.062558 Ti\n0.406152 0.969013 0.812170 Ti\n0.156512 0.218397 0.312966 Ti\n0.906106 0.469067 0.811998 Ti\n0.656240 0.718513 0.312867 Ti\n0.156443 0.218368 0.811761 Ti\n0.906028 0.469170 0.313267 Ti\n0.656374 0.718515 0.811825 Ti\n0.406153 0.968951 0.313151 Ti\n0.655957 0.218556 0.812331 Cr\n0.906598 0.968952 0.312665 Cr\n0.406467 0.468917 0.312648 Cr\n0.155996 0.718587 0.812379 Cr\n0.120939 0.040292 0.694201 O\n0.871233 0.290515 0.193552 O\n0.621079 0.540251 0.694210 O\n0.371054 0.790387 0.193513 O\n0.191257 0.397044 0.931450 O\n0.941555 0.647195 0.430823 O\n0.691368 0.897020 0.931396 O\n0.441507 0.147292 0.430839 O\n0.569230 0.039154 0.693141 O\n0.318421 0.289352 0.192692 O\n0.069118 0.539166 0.693118 O\n0.818580 0.789336 0.192763 O\n0.343430 0.265165 0.693233 O\n0.093104 0.514597 0.192570 O\n0.843502 0.765127 0.693144 O\n0.593232 0.014662 0.192623 O\n0.455732 0.151953 0.918289 O\n0.205734 0.401848 0.418186 O\n0.955688 0.651866 0.918253 O\n0.705929 0.901840 0.418232 O\n0.856740 0.285683 0.706811 O\n0.606773 0.535571 0.206730 O\n0.356700 0.785657 0.706799 O\n0.106695 0.035580 0.206692 O\n0.969406 0.172890 0.932397 O\n0.719033 0.422378 0.431828 O\n0.469309 0.672867 0.932388 O\n0.218985 0.922313 0.431814 O\n0.744095 0.398186 0.932281 O\n0.493305 0.648295 0.431900 O\n0.243912 0.898143 0.932233 O\n0.993330 0.148377 0.431866 O\n",
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"volume": 604.6876110072809,
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"formula_full": "Li8 Ti12 Cr4 O32",
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{
"id": "mp-756281",
"created_at": "2022-09-04T14:44:21.238675Z",
"structure_string": "Tm4 Al4 O12\n1.0\n5.155244 0.000000 0.000000\n0.000000 5.376706 0.000000\n0.000000 0.000000 7.389902\nTm Al O\n4 4 12\ndirect\n0.015817 0.938584 0.750000 Tm\n0.484183 0.438584 0.750000 Tm\n0.515817 0.561416 0.250000 Tm\n0.984183 0.061416 0.250000 Tm\n0.000000 0.500000 0.000000 Al\n0.000000 0.500000 0.500000 Al\n0.500000 0.000000 0.000000 Al\n0.500000 0.000000 0.500000 Al\n0.096674 0.471102 0.250000 O\n0.200862 0.202214 0.550686 O\n0.200862 0.202214 0.949314 O\n0.299138 0.702214 0.949314 O\n0.299138 0.702214 0.550686 O\n0.403326 0.971102 0.250000 O\n0.596674 0.028898 0.750000 O\n0.700862 0.297786 0.050686 O\n0.700862 0.297786 0.449314 O\n0.799138 0.797786 0.050686 O\n0.799138 0.797786 0.449314 O\n0.903326 0.528898 0.750000 O\n",
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