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{
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{
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{
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{
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"structure_string": "Fe8 O4 F12\n1.0\n4.939652 0.000000 0.000000\n0.000000 6.051501 0.000000\n0.000000 0.000000 10.528280\nFe O F\n8 4 12\ndirect\n0.500000 0.000000 0.000000 Fe\n0.500000 0.500000 0.000000 Fe\n0.487534 0.250000 0.739720 Fe\n0.012466 0.250000 0.239720 Fe\n0.000000 0.000000 0.500000 Fe\n0.000000 0.500000 0.500000 Fe\n0.987534 0.750000 0.760280 Fe\n0.512466 0.750000 0.260280 Fe\n0.331141 0.250000 0.924018 O\n0.168859 0.250000 0.424018 O\n0.831141 0.750000 0.575982 O\n0.668859 0.750000 0.075982 O\n0.239153 0.750000 0.415382 F\n0.233203 0.007313 0.663426 F\n0.233203 0.492687 0.663426 F\n0.266797 0.492687 0.163426 F\n0.266797 0.007313 0.163426 F\n0.260847 0.750000 0.915382 F\n0.739153 0.250000 0.084618 F\n0.733203 0.507313 0.836574 F\n0.733203 0.992687 0.836574 F\n0.766797 0.992687 0.336574 F\n0.766797 0.507313 0.336574 F\n0.760847 0.250000 0.584618 F\n",
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{
"id": "mp-1217725",
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"structure_string": "Tb2 Fe17 C2\n1.0\n4.303597 2.497975 4.137623\n-4.303597 2.497975 4.137623\n0.000000 -5.007929 4.144813\nTb Fe C\n2 17 2\ndirect\n0.652766 0.652766 0.664642 Tb\n0.347234 0.347234 0.335358 Tb\n0.903327 0.903327 0.903648 Fe\n0.096673 0.096673 0.096352 Fe\n0.344728 0.344728 0.854816 Fe\n0.343786 0.853132 0.341890 Fe\n0.853132 0.343786 0.341890 Fe\n0.655272 0.655272 0.145184 Fe\n0.656214 0.146868 0.658110 Fe\n0.146868 0.656214 0.658110 Fe\n0.285322 0.714678 0.000000 Fe\n0.714030 0.998161 0.285959 Fe\n0.001839 0.285970 0.714041 Fe\n0.285970 0.001839 0.714041 Fe\n0.998161 0.714030 0.285959 Fe\n0.714678 0.285322 0.000000 Fe\n0.000000 0.000000 0.500000 Fe\n0.000000 0.500000 0.000000 Fe\n0.500000 0.000000 0.000000 Fe\n0.500000 0.000000 0.500000 C\n0.000000 0.500000 0.500000 C\n",
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{
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{
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"structure_string": "Na1 Pr1 Mg1 Nb1 O6\n1.0\n0.000000 -3.996488 -3.996488\n3.996488 -0.000000 -3.996488\n3.996488 -3.996488 0.000000\nNa Pr Mg Nb O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Na\n0.250000 0.250000 0.250000 Pr\n-0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Nb\n0.748689 0.251311 0.251311 O\n0.251311 0.748689 0.748689 O\n0.748689 0.251311 0.748689 O\n0.251311 0.748689 0.251311 O\n0.748689 0.748689 0.251311 O\n0.251311 0.251311 0.748689 O\n",
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{
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"structure_string": "Li4 Co4 B4 O12\n1.0\n2.075589 3.855833 2.504227\n-6.444395 0.060894 -0.048178\n-1.946209 -4.181027 7.569473\nLi Co B O\n4 4 4 12\ndirect\n0.734517 0.656145 0.321301 Li\n0.234539 0.656077 0.821325 Li\n0.765483 0.343857 0.178700 Li\n0.265444 0.343944 0.678679 Li\n0.806977 0.824833 0.627266 Co\n0.693022 0.175167 0.872744 Co\n0.307046 0.824838 0.127245 Co\n0.192908 0.175116 0.372767 Co\n0.283503 0.747035 0.466018 B\n0.783531 0.747015 0.965955 B\n0.216493 0.252972 0.033976 B\n0.716491 0.253004 0.534022 B\n0.407303 0.732019 0.335374 O\n0.907292 0.731937 0.835314 O\n0.092679 0.267975 0.164640 O\n0.592704 0.268051 0.664693 O\n0.053392 0.819760 0.453438 O\n0.553451 0.819803 0.953391 O\n0.446614 0.180218 0.046569 O\n0.946588 0.180207 0.546604 O\n0.880543 0.690664 0.109936 O\n0.380481 0.690694 0.609974 O\n0.619461 0.309352 0.390045 O\n0.119539 0.309318 0.890023 O\n",
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{
"id": "mp-756777",
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"structure_string": "Li4 Cr5 Bi1 O12\n1.0\n2.621631 4.553923 -0.334698\n-2.652991 4.558904 -0.167362\n-0.321652 -0.558785 10.125956\nLi Cr Bi O\n4 5 1 12\ndirect\n0.217457 0.336655 0.725199 Li\n0.445883 0.336658 0.274806 Li\n0.554104 0.663351 0.725193 Li\n0.782521 0.663353 0.274799 Li\n0.164060 0.672012 0.500007 Cr\n0.666260 0.667488 0.000000 Cr\n0.333741 0.332510 0.000001 Cr\n0.835884 0.328038 0.499962 Cr\n0.500036 0.999962 0.500008 Cr\n0.999996 0.999999 0.000001 Bi\n0.026455 0.636171 0.110400 O\n0.337368 0.636171 0.889604 O\n0.141620 0.344062 0.397369 O\n0.485713 0.655916 0.397404 O\n0.514316 0.344071 0.602610 O\n0.201998 0.999990 0.602960 O\n0.858393 0.655943 0.602624 O\n0.662624 0.363828 0.110400 O\n0.392374 0.000002 0.109250 O\n0.973541 0.363822 0.889603 O\n0.607623 0.999995 0.890753 O\n0.798032 0.000004 0.397049 O\n",
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"id": "mp-1246982",
"created_at": "2022-09-04T14:39:27.374565Z",
"structure_string": "Hf8 Cr8 Ag8 S32\n1.0\n11.880042 -0.026180 -0.064888\n-0.015592 7.098636 0.004199\n-0.065851 0.005093 12.991247\nHf Cr Ag S\n8 8 8 32\ndirect\n0.119204 0.900889 0.682255 Hf\n0.889501 0.119532 0.189664 Hf\n0.379780 0.879077 0.189718 Hf\n0.610165 0.098990 0.691062 Hf\n0.886346 0.617544 0.830398 Hf\n0.392118 0.378764 0.834506 Hf\n0.625624 0.606374 0.341163 Hf\n0.880373 0.392211 0.495161 Hf\n0.123495 0.363158 0.333802 Cr\n0.157664 0.625161 0.935808 Cr\n0.337069 0.619259 0.439190 Cr\n0.661527 0.374719 0.939824 Cr\n0.141030 0.130185 0.056151 Cr\n0.853880 0.919232 0.471102 Cr\n0.353802 0.114365 0.457569 Cr\n0.623118 0.864937 0.027769 Cr\n0.111174 0.361289 0.659630 Ag\n0.878433 0.612335 0.168133 Ag\n0.390431 0.390637 0.159373 Ag\n0.600993 0.643088 0.680674 Ag\n0.117170 0.877316 0.314383 Ag\n0.882092 0.127120 0.838343 Ag\n0.381900 0.883913 0.817968 Ag\n0.610098 0.122614 0.304379 Ag\n0.031768 0.863377 0.865064 S\n0.972531 0.137983 0.377042 S\n0.463731 0.859653 0.378964 S\n0.534748 0.128137 0.881208 S\n0.041248 0.355896 0.160828 S\n0.964713 0.607398 0.643921 S\n0.471239 0.369707 0.657884 S\n0.543337 0.655140 0.159353 S\n0.018255 0.393625 0.905208 S\n0.989174 0.596142 0.379527 S\n0.476611 0.392171 0.406911 S\n0.526280 0.612016 0.908716 S\n0.020714 0.890008 0.127297 S\n0.958287 0.085427 0.612519 S\n0.464724 0.904109 0.624257 S\n0.516849 0.100843 0.125586 S\n0.223163 0.865047 0.513030 S\n0.764287 0.125640 0.029794 S\n0.268299 0.868990 0.023304 S\n0.717453 0.146902 0.518480 S\n0.226155 0.363495 0.492717 S\n0.770920 0.633490 0.998383 S\n0.270160 0.371318 0.996928 S\n0.732183 0.652249 0.510351 S\n0.236013 0.141011 0.758048 S\n0.773803 0.874894 0.300640 S\n0.270682 0.135790 0.287821 S\n0.745082 0.870931 0.762177 S\n0.240399 0.623105 0.776082 S\n0.764983 0.376309 0.293395 S\n0.257491 0.599651 0.278615 S\n0.737729 0.376838 0.775932 S\n",
"nsites": 56,
"nelements": 4,
"elements": [
"Hf",
"Cr",
"Ag",
"S"
],
"chemical_system": "Ag-Cr-Hf-S",
"density": 5.658061026815742,
"density_atomic": 0.051116195883303954,
"volume": 1095.5431841572397,
"volume_molar": 11.781277256524108,
"formula_full": "Hf8 Cr8 Ag8 S32",
"formula_reduced": "HfCrAgS4",
"formula_anonymous": "ABCD4",
"energy": -369.28267512,
"energy_per_atom": -6.594333484285714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -353.18667512,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 24.4398854,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:37.877000Z",
"spacegroup": 1
}
]
}