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{
"id": "jvasp-119045",
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"structure_string": "Zr6 Fe1 Cl15\n1.0\n8.336808 -0.000000 -2.947507\n-4.168404 7.219888 -2.947507\n-0.000000 -0.000000 8.842520\nZr Fe Cl\n6 1 15\ndirect\n0.759315 0.759314 -0.000000 Zr\n0.240686 0.000000 0.240686 Zr\n0.000000 0.240686 0.240686 Zr\n0.240686 0.240686 -0.000000 Zr\n0.759314 0.000000 0.759314 Zr\n0.000000 0.759314 0.759314 Zr\n0.000000 0.000000 0.000000 Fe\n0.500000 0.500000 -0.000000 Cl\n0.500143 0.750072 0.750071 Cl\n0.750072 0.500142 0.750071 Cl\n0.750072 0.750072 0.500142 Cl\n0.499858 0.249928 0.249928 Cl\n0.249928 0.000000 0.750072 Cl\n0.750072 0.249928 -0.000000 Cl\n0.000000 0.249928 0.750072 Cl\n0.249929 0.499858 0.249928 Cl\n0.500000 0.000000 0.500000 Cl\n0.000000 0.750072 0.249928 Cl\n0.750072 0.000000 0.249928 Cl\n0.249929 0.249928 0.499858 Cl\n0.249929 0.750072 -0.000000 Cl\n0.000000 0.500000 0.500000 Cl\n",
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{
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"structure_string": "Na5 Dy4 Si4 O16 F1\n1.0\n8.590107 0.016007 -0.848358\n-7.051808 4.905323 -0.848358\n-0.005003 -0.016007 8.631896\nNa Dy Si O F\n5 4 4 16 1\ndirect\n0.594783 0.900912 0.515481 Na\n0.385432 0.079302 0.484519 Na\n0.099087 0.614568 0.693870 Na\n0.920699 0.405217 0.306130 Na\n0.500000 0.500000 -0.000000 Na\n0.157647 0.860208 0.066605 Dy\n0.793604 0.091043 0.933395 Dy\n0.139792 0.206396 0.297440 Dy\n0.908957 0.842352 0.702560 Dy\n0.735863 0.592388 0.350558 Si\n0.241830 0.385304 0.649442 Si\n0.407611 0.758170 0.143475 Si\n0.614696 0.264136 0.856525 Si\n0.793047 0.552178 0.825544 O\n0.228076 0.194766 0.559885 O\n0.805234 0.365119 0.033310 O\n0.331808 0.771923 0.966690 O\n0.447821 0.273366 0.240868 O\n0.032498 0.206952 0.759132 O\n0.726633 0.967502 0.174455 O\n0.590086 0.092905 0.721237 O\n0.547529 0.683330 0.767577 O\n0.316670 0.084246 0.864199 O\n0.220047 0.452471 0.135801 O\n0.907096 0.628331 0.497181 O\n0.131150 0.409913 0.502819 O\n0.634881 0.668191 0.440115 O\n0.371668 0.868849 0.278763 O\n0.915754 0.779952 0.232423 O\n0.000000 0.000000 0.000000 F\n",
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{
"id": "jvasp-119047",
"created_at": "2022-09-04T14:38:50.893507Z",
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"structure_string": "Mg8 Si4 Se16\n1.0\n6.288293 -0.000000 0.000000\n0.000000 7.840880 0.000000\n-0.000000 -0.000000 13.425355\nMg Si Se\n8 4 16\ndirect\n-0.000000 0.500000 -0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.493358 0.750000 0.231000 Mg\n0.006642 0.750000 0.730999 Mg\n0.506642 0.250000 0.769000 Mg\n0.993357 0.250000 0.269000 Mg\n0.405799 0.250000 0.088770 Si\n0.094200 0.250000 0.588770 Si\n0.594200 0.750000 0.911229 Si\n0.905799 0.750000 0.411230 Si\n0.247194 0.019465 0.168017 Se\n0.252806 0.480535 0.668016 Se\n0.247194 0.480535 0.168017 Se\n0.252806 0.019465 0.668016 Se\n0.752806 0.980535 0.831983 Se\n0.747194 0.519465 0.331983 Se\n0.255222 0.250000 0.930927 Se\n0.232143 0.750000 0.907424 Se\n0.744777 0.750000 0.069073 Se\n0.755222 0.750000 0.569073 Se\n0.767857 0.250000 0.092576 Se\n0.732143 0.250000 0.592576 Se\n0.747194 0.980535 0.331983 Se\n0.267857 0.750000 0.407424 Se\n0.244777 0.250000 0.430927 Se\n0.752806 0.519465 0.831983 Se\n",
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{
"id": "jvasp-119049",
"created_at": "2022-09-04T14:38:51.453918Z",
"updated_at": "2022-09-04T14:38:51.453927Z",
"structure_string": "U8 Ni1 Se17\n1.0\n8.078236 0.004279 1.447473\n3.345879 7.352755 1.447473\n-0.003816 -0.002457 10.817627\nU Ni Se\n8 1 17\ndirect\n0.820351 0.305469 0.296795 U\n0.305469 0.820349 0.296795 U\n0.179650 0.694531 0.703205 U\n0.694531 0.179650 0.703205 U\n0.201216 0.201216 0.545199 U\n0.798784 0.798783 0.454801 U\n0.679835 0.679834 0.985089 U\n0.320165 0.320165 0.014911 U\n0.000000 0.000000 0.000000 Ni\n0.520593 0.520592 0.830128 Se\n0.702954 0.702953 0.243147 Se\n0.297046 0.297046 0.756853 Se\n0.947984 0.947983 0.222224 Se\n0.052016 0.052016 0.777776 Se\n0.783130 0.783128 0.722547 Se\n0.216871 0.216871 0.277453 Se\n0.564994 0.181604 0.462604 Se\n0.052547 0.676775 0.975691 Se\n0.323225 0.947452 0.024309 Se\n0.947453 0.323224 0.024309 Se\n0.479407 0.479407 0.169872 Se\n0.181604 0.564993 0.462604 Se\n0.435007 0.818395 0.537396 Se\n0.818396 0.435006 0.537396 Se\n0.676776 0.052547 0.975691 Se\n-0.000000 -0.000000 0.500000 Se\n",
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{
"id": "jvasp-119051",
"created_at": "2022-09-04T14:38:51.479369Z",
"updated_at": "2022-09-04T14:38:51.479395Z",
"structure_string": "Nb8 Pt1 Se20\n1.0\n9.981286 -0.026062 2.866787\n9.385786 3.396139 2.866787\n0.170818 0.029724 19.585460\nNb Pt Se\n8 1 20\ndirect\n0.077720 0.077720 0.091587 Nb\n0.922281 0.922280 0.908414 Nb\n0.329966 0.329965 0.811251 Nb\n0.670035 0.670035 0.188749 Nb\n0.269883 0.269883 0.279525 Nb\n0.730118 0.730117 0.720475 Nb\n0.150336 0.150335 0.556529 Nb\n0.849665 0.849665 0.443472 Nb\n0.500000 0.500000 0.000000 Pt\n0.793069 0.793067 0.914867 Se\n0.206932 0.206932 0.085133 Se\n0.522573 0.522572 0.867964 Se\n0.477428 0.477428 0.132036 Se\n0.668791 0.668791 0.324102 Se\n0.331210 0.331209 0.675898 Se\n0.744483 0.744482 0.572440 Se\n0.255518 0.255517 0.427560 Se\n0.801655 0.801656 0.173934 Se\n0.861700 0.861701 0.300757 Se\n0.623020 0.623018 0.987884 Se\n0.376982 0.376982 0.012116 Se\n0.069452 0.069452 0.229068 Se\n0.138301 0.138299 0.699243 Se\n0.595956 0.595956 0.483196 Se\n0.404045 0.404044 0.516804 Se\n0.549316 0.549315 0.611446 Se\n0.450685 0.450684 0.388554 Se\n0.198346 0.198344 0.826066 Se\n0.930549 0.930548 0.770932 Se\n",
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{
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"structure_string": "K4 Hg24\n1.0\n5.434751 0.000000 0.000000\n0.000000 10.710299 0.000000\n-0.000000 -0.000000 14.312466\nK Hg\n4 24\ndirect\n0.250000 0.147308 0.825130 K\n0.250000 0.352692 0.325130 K\n0.750000 0.852692 0.174870 K\n0.750000 0.647308 0.674870 K\n0.250000 0.597584 0.493208 Hg\n0.250000 0.902416 -0.006792 Hg\n0.750000 0.006627 0.638467 Hg\n0.750000 0.493373 0.138467 Hg\n0.250000 -0.006627 0.361533 Hg\n0.250000 0.506627 0.861533 Hg\n0.750000 0.282041 0.706262 Hg\n0.750000 0.217959 0.206262 Hg\n0.250000 0.717959 0.293738 Hg\n0.250000 0.782041 0.793738 Hg\n0.750000 0.917132 0.843755 Hg\n0.250000 0.082868 0.156246 Hg\n0.750000 0.097584 0.006792 Hg\n0.250000 0.417132 0.656246 Hg\n0.750000 0.357284 0.917963 Hg\n0.750000 0.142716 0.417963 Hg\n0.250000 0.642717 0.082037 Hg\n0.250000 0.857284 0.582038 Hg\n0.750000 0.654630 0.944079 Hg\n0.750000 0.845370 0.444079 Hg\n0.250000 0.345370 0.055921 Hg\n0.250000 0.154630 0.555921 Hg\n0.750000 0.582868 0.343754 Hg\n0.750000 0.402416 0.506792 Hg\n",
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{
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"created_at": "2022-09-04T14:38:50.905682Z",
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"structure_string": "U8 Ti1 S17\n1.0\n7.723198 0.003539 1.242028\n3.158056 7.048013 1.242028\n-0.002649 -0.001717 10.372289\nU Ti S\n8 1 17\ndirect\n0.815608 0.302138 0.298048 U\n0.302139 0.815608 0.298048 U\n0.184393 0.697861 0.701953 U\n0.697862 0.184392 0.701953 U\n0.204702 0.204701 0.542003 U\n0.795299 0.795298 0.457997 U\n0.685041 0.685040 0.981537 U\n0.314960 0.314960 0.018463 U\n0.000000 0.000000 0.000000 Ti\n0.522414 0.522413 0.831325 S\n0.698242 0.698241 0.244871 S\n0.301759 0.301759 0.755129 S\n0.938690 0.938689 0.229411 S\n0.061311 0.061311 0.770589 S\n0.788335 0.788334 0.722924 S\n0.211666 0.211666 0.277076 S\n0.567108 0.179316 0.464383 S\n0.061909 0.675046 0.972068 S\n0.324954 0.938091 0.027933 S\n0.938092 0.324953 0.027933 S\n0.477587 0.477586 0.168675 S\n0.179317 0.567107 0.464383 S\n0.432893 0.820683 0.535617 S\n0.820684 0.432892 0.535617 S\n0.675047 0.061908 0.972068 S\n0.000000 -0.000000 0.500000 S\n",
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"structure_string": "Mg4 Ti8 O16\n1.0\n6.006263 -0.000000 0.000000\n0.000000 6.006263 0.000000\n-0.000000 -0.000000 8.494736\nMg Ti O\n4 8 16\ndirect\n0.250003 0.749997 0.750000 Mg\n0.749997 0.250003 0.250000 Mg\n0.249997 0.249997 0.500000 Mg\n0.750003 0.750003 -0.000000 Mg\n0.999954 0.250005 0.874999 Ti\n0.000046 0.749995 0.374999 Ti\n0.750005 0.500045 0.624999 Ti\n0.249995 0.499954 0.124999 Ti\n0.749995 0.000046 0.625001 Ti\n0.500045 0.750005 0.375001 Ti\n0.499954 0.249995 0.875002 Ti\n0.250005 0.999954 0.125001 Ti\n0.749957 0.484020 0.867015 O\n0.484020 0.749957 0.132985 O\n0.515979 0.250043 0.632986 O\n0.015979 0.249957 0.117015 O\n0.984020 0.750042 0.617015 O\n0.250043 0.515979 0.367015 O\n0.484021 0.249965 0.117004 O\n0.015979 0.749964 0.132996 O\n0.250035 0.984021 0.367004 O\n0.749964 0.015979 0.867004 O\n0.249965 0.484021 0.882997 O\n0.750035 0.515979 0.382996 O\n0.750042 0.984020 0.382985 O\n0.984021 0.250035 0.632997 O\n0.515979 0.750035 0.617004 O\n0.249957 0.015979 0.882986 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
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],
"chemical_system": "Mg-O-Ti",
"density": 3.9889143722757856,
"density_atomic": 0.09136912269849187,
"volume": 306.4492595862712,
"volume_molar": 6.591002060808231,
"formula_full": "Mg4 Ti8 O16",
"formula_reduced": "MgTi2O4",
"formula_anonymous": "AB2C4",
"energy_above_hull": 2.240115673809523,
"spacegroup": 227
},
{
"id": "jvasp-119063",
"created_at": "2022-09-04T14:38:33.513669Z",
"updated_at": "2022-09-04T14:38:33.513697Z",
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"elements": [
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],
"chemical_system": "B-Co-Tm",
"density": 8.395238968761516,
"density_atomic": 0.10208186880018273,
"volume": 186.1251192137853,
"volume_molar": 5.899324562511556,
"formula_full": "Tm1 Co12 B6",
"formula_reduced": "Tm(Co2B)6",
"formula_anonymous": "AB6C12",
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"spacegroup": 166
}
]
}