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{
"id": "mp-1195370",
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"structure_string": "Ba4 U8 Se20\n1.0\n7.878043 0.000000 0.000000\n0.000000 8.848110 0.000000\n0.000000 0.056139 12.296997\nBa U Se\n4 8 20\ndirect\n0.055274 0.492196 0.330950 Ba\n0.555274 0.507804 0.169050 Ba\n0.944726 0.507804 0.669050 Ba\n0.444726 0.492196 0.830950 Ba\n0.023341 0.999236 0.318357 U\n0.523341 0.000764 0.181643 U\n0.976659 0.000764 0.681643 U\n0.476659 0.999236 0.818357 U\n0.070752 0.756526 0.007933 U\n0.570752 0.243474 0.492067 U\n0.929248 0.243474 0.992067 U\n0.429248 0.756526 0.507933 U\n0.663664 0.955183 0.402674 Se\n0.163664 0.044817 0.097326 Se\n0.336336 0.044817 0.597326 Se\n0.836336 0.955183 0.902674 Se\n0.451974 0.792117 0.001560 Se\n0.951974 0.207883 0.498440 Se\n0.548026 0.207883 0.998440 Se\n0.048026 0.792117 0.501560 Se\n0.839776 0.784038 0.188137 Se\n0.339776 0.215962 0.311863 Se\n0.160224 0.215962 0.811863 Se\n0.660224 0.784038 0.688137 Se\n0.312629 0.774732 0.284270 Se\n0.812629 0.225268 0.215730 Se\n0.687371 0.225268 0.715730 Se\n0.187371 0.774732 0.784270 Se\n0.176801 0.460941 0.071060 Se\n0.676801 0.539059 0.428940 Se\n0.823199 0.539059 0.928940 Se\n0.323199 0.460941 0.571060 Se\n",
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"spacegroup": 14
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{
"id": "mp-1201537",
"created_at": "2022-09-04T14:41:54.079132Z",
"structure_string": "Ba4 U8 Se20\n1.0\n0.000000 0.000000 -7.863167\n0.000000 -8.284449 0.000000\n-13.375834 0.000000 0.000000\nBa U Se\n4 8 20\ndirect\n0.414509 0.750000 0.005027 Ba\n0.085491 0.750000 0.505027 Ba\n0.585491 0.250000 0.994973 Ba\n0.914509 0.250000 0.494973 Ba\n0.993295 0.999633 0.182952 U\n0.506705 0.500367 0.682952 U\n0.006705 0.499633 0.817048 U\n0.493295 0.000367 0.317048 U\n0.006705 0.000367 0.817048 U\n0.493295 0.499633 0.317048 U\n0.993295 0.500367 0.182952 U\n0.506705 0.999633 0.682952 U\n0.667649 0.550940 0.870264 Se\n0.832351 0.949060 0.370264 Se\n0.332351 0.050940 0.129736 Se\n0.167649 0.449060 0.629736 Se\n0.332351 0.449060 0.129736 Se\n0.167649 0.050940 0.629736 Se\n0.667649 0.949060 0.870264 Se\n0.832351 0.550940 0.370264 Se\n0.683164 0.750000 0.184860 Se\n0.816836 0.750000 0.684860 Se\n0.316836 0.250000 0.815140 Se\n0.183164 0.250000 0.315140 Se\n0.007004 0.750000 0.007045 Se\n0.492996 0.750000 0.507045 Se\n0.992996 0.250000 0.992955 Se\n0.507004 0.250000 0.492955 Se\n0.282094 0.750000 0.780334 Se\n0.217906 0.750000 0.280334 Se\n0.717906 0.250000 0.219666 Se\n0.782094 0.250000 0.719666 Se\n",
"nsites": 32,
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"volume": 871.3286585490183,
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"formula_full": "Ba4 U8 Se20",
"formula_reduced": "BaU2Se5",
"formula_anonymous": "AB2C5",
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"spacegroup": 62
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{
"id": "mp-1193169",
"created_at": "2022-09-04T14:39:42.252666Z",
"structure_string": "Ba4 Tm8 Se16\n1.0\n4.169174 0.000000 0.000000\n0.000000 12.820362 0.000000\n0.000000 0.000000 15.082311\nBa Tm Se\n4 8 16\ndirect\n0.250000 0.240727 0.334937 Ba\n0.250000 0.740727 0.165063 Ba\n0.750000 0.759273 0.665063 Ba\n0.750000 0.259273 0.834937 Ba\n0.250000 0.078961 0.599375 Tm\n0.250000 0.578961 0.900625 Tm\n0.750000 0.921039 0.400625 Tm\n0.750000 0.421039 0.099375 Tm\n0.250000 0.563015 0.390947 Tm\n0.250000 0.063015 0.109053 Tm\n0.750000 0.436985 0.609053 Tm\n0.750000 0.936985 0.890947 Tm\n0.250000 0.084117 0.923910 Se\n0.250000 0.584117 0.576090 Se\n0.750000 0.915883 0.076090 Se\n0.750000 0.415883 0.423910 Se\n0.250000 0.294343 0.660480 Se\n0.250000 0.794343 0.839520 Se\n0.750000 0.705657 0.339520 Se\n0.750000 0.205657 0.160480 Se\n0.250000 0.376213 0.975804 Se\n0.250000 0.876213 0.524196 Se\n0.750000 0.623787 0.024196 Se\n0.750000 0.123787 0.475804 Se\n0.250000 0.475015 0.216555 Se\n0.250000 0.975015 0.283445 Se\n0.750000 0.524985 0.783445 Se\n0.750000 0.024985 0.716555 Se\n",
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"elements": [
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"volume": 806.1543480978364,
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"formula_full": "Ba4 Tm8 Se16",
"formula_reduced": "Ba(TmSe2)2",
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"updated_at": "2021-11-28T01:34:44.193000Z",
"spacegroup": 62
},
{
"id": "mp-1079893",
"created_at": "2022-09-04T14:43:21.761088Z",
"structure_string": "Ba2 Ti2 Se6\n1.0\n3.561396 -6.168519 0.000000\n3.561396 6.168519 0.000000\n0.000000 0.000000 6.066513\nBa Ti Se\n2 2 6\ndirect\n0.333333 0.666667 0.750000 Ba\n0.666667 0.333333 0.250000 Ba\n0.000000 0.000000 0.500000 Ti\n0.000000 0.000000 0.000000 Ti\n0.168506 0.831494 0.250000 Se\n0.168506 0.337013 0.250000 Se\n0.662987 0.831494 0.250000 Se\n0.831494 0.168506 0.750000 Se\n0.831494 0.662987 0.750000 Se\n0.337013 0.168506 0.750000 Se\n",
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"volume": 266.54485356500487,
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"formula_full": "Ba2 Ti2 Se6",
"formula_reduced": "BaTiSe3",
"formula_anonymous": "ABC3",
"energy": -58.3060912,
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"updated_at": "2021-11-28T01:36:19.530000Z",
"spacegroup": 194
},
{
"id": "mp-1095255",
"created_at": "2022-09-04T14:40:22.578746Z",
"structure_string": "Ba3 Th1 Se7\n1.0\n-2.946496 4.821504 6.323921\n2.946496 -4.821504 6.323921\n2.946496 4.821504 -6.323921\nBa Th Se\n3 1 7\ndirect\n0.144914 0.760714 0.384200 Ba\n0.623486 0.239286 0.384200 Ba\n0.592374 0.500000 0.092374 Ba\n0.999879 0.000000 0.999879 Th\n0.610966 0.904919 0.706047 Se\n0.801128 0.095081 0.706047 Se\n0.289309 0.795700 0.085008 Se\n0.289309 0.204300 0.493609 Se\n0.808224 0.767636 0.040588 Se\n0.272951 0.232364 0.040588 Se\n0.942140 0.500000 0.442140 Se\n",
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"updated_at": "2021-11-28T01:34:52.179000Z",
"spacegroup": 44
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{
"id": "mp-1195068",
"created_at": "2022-09-04T14:40:09.357309Z",
"structure_string": "Ba12 Ta8 Se36\n1.0\n7.462311 0.000000 0.000000\n0.000000 12.579143 0.000000\n-2.351343 0.000000 17.702609\nBa Ta Se\n12 8 36\ndirect\n0.762511 0.588115 0.916559 Ba\n0.237489 0.088115 0.583441 Ba\n0.237489 0.411885 0.083441 Ba\n0.762511 0.911885 0.416559 Ba\n0.754436 0.256835 0.753003 Ba\n0.245564 0.756835 0.746997 Ba\n0.245564 0.743165 0.246997 Ba\n0.754436 0.243165 0.253003 Ba\n0.243319 0.069060 0.920820 Ba\n0.756681 0.569060 0.579180 Ba\n0.756681 0.930940 0.079180 Ba\n0.243319 0.430940 0.420820 Ba\n0.217898 0.443160 0.849850 Ta\n0.782102 0.943160 0.650150 Ta\n0.782102 0.556840 0.150150 Ta\n0.217898 0.056840 0.349850 Ta\n0.277400 0.433877 0.654455 Ta\n0.722600 0.933877 0.845545 Ta\n0.722600 0.566123 0.345545 Ta\n0.277400 0.066123 0.154455 Ta\n0.253148 0.273084 0.757591 Se\n0.746852 0.773084 0.742409 Se\n0.746852 0.726916 0.242409 Se\n0.253148 0.226916 0.257591 Se\n0.463759 0.295272 0.880220 Se\n0.536241 0.795272 0.619780 Se\n0.536241 0.704728 0.119780 Se\n0.463759 0.204728 0.380220 Se\n0.495154 0.343766 0.585339 Se\n0.504846 0.843766 0.914661 Se\n0.504846 0.656234 0.414661 Se\n0.495154 0.156234 0.085339 Se\n0.488382 0.516995 0.759891 Se\n0.511618 0.016995 0.740109 Se\n0.511618 0.483005 0.240109 Se\n0.488382 0.983005 0.259891 Se\n0.315378 0.581829 0.939230 Se\n0.684622 0.081829 0.560770 Se\n0.684622 0.418171 0.060770 Se\n0.315378 0.918171 0.439230 Se\n0.000072 0.525067 0.749138 Se\n0.999928 0.025067 0.750862 Se\n0.999928 0.474933 0.250862 Se\n0.000072 0.974933 0.249138 Se\n0.998204 0.349465 0.917518 Se\n0.001796 0.849465 0.582482 Se\n0.001796 0.650535 0.082482 Se\n0.998204 0.150535 0.417518 Se\n0.014286 0.309348 0.618060 Se\n0.985714 0.809348 0.881940 Se\n0.985714 0.690652 0.381940 Se\n0.014286 0.190652 0.118060 Se\n0.198869 0.584732 0.571477 Se\n0.801131 0.084732 0.928523 Se\n0.801131 0.415268 0.428523 Se\n0.198869 0.915268 0.071477 Se\n",
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"formula_full": "Ba12 Ta8 Se36",
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"spacegroup": 14
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{
"id": "mp-1078588",
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"structure_string": "Ba2 Ta2 Se6\n1.0\n3.639207 -6.303292 0.000000\n3.639207 6.303292 0.000000\n0.000000 0.000000 5.925888\nBa Ta Se\n2 2 6\ndirect\n0.333333 0.666667 0.750000 Ba\n0.666667 0.333333 0.250000 Ba\n0.000000 0.000000 0.500000 Ta\n0.000000 0.000000 0.000000 Ta\n0.172450 0.827550 0.250000 Se\n0.172450 0.344900 0.250000 Se\n0.655100 0.827550 0.250000 Se\n0.827550 0.172450 0.750000 Se\n0.827550 0.655100 0.750000 Se\n0.344900 0.172450 0.750000 Se\n",
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"formula_full": "Ba2 Ta2 Se6",
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{
"id": "mp-1227715",
"created_at": "2022-09-04T14:46:52.160200Z",
"structure_string": "Ba1 Sr3 Zr4 Se12\n1.0\n4.020983 0.000000 0.000000\n0.000000 9.041970 0.000000\n0.000000 0.006057 14.826344\nBa Sr Zr Se\n1 3 4 12\ndirect\n0.500000 0.932313 0.823492 Ba\n0.500000 0.436431 0.676077 Sr\n0.000000 0.062688 0.178555 Sr\n0.000000 0.563570 0.322258 Sr\n0.500000 0.665939 0.060341 Zr\n0.500000 0.169882 0.441506 Zr\n0.000000 0.333718 0.942615 Zr\n0.000000 0.830213 0.555618 Zr\n0.500000 0.660863 0.486867 Se\n0.500000 0.164254 0.012378 Se\n0.000000 0.338436 0.510961 Se\n0.000000 0.838248 0.995153 Se\n0.500000 0.525004 0.893326 Se\n0.500000 0.021377 0.606078 Se\n0.000000 0.476013 0.109067 Se\n0.000000 0.978623 0.391510 Se\n0.500000 0.790843 0.218990 Se\n0.500000 0.291270 0.281970 Se\n0.000000 0.221242 0.780919 Se\n0.000000 0.699073 0.712319 Se\n",
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{
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}