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{
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{
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{
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"structure_string": "Ca4 B8 H8\n1.0\n0.000000 0.000000 -3.592718\n-0.149804 -3.358088 0.000000\n-16.615968 -0.492705 0.000000\nCa B H\n4 8 8\ndirect\n0.488479 0.774532 0.385646 Ca\n0.988479 0.225468 0.114354 Ca\n0.511521 0.225468 0.614354 Ca\n0.011521 0.774532 0.885646 Ca\n0.998362 0.749238 0.506162 B\n0.498362 0.250762 0.993838 B\n0.001638 0.250762 0.493838 B\n0.501638 0.749238 0.006162 B\n0.532373 0.888023 0.753074 B\n0.032373 0.111977 0.746926 B\n0.467627 0.111977 0.246926 B\n0.967627 0.888023 0.253074 B\n0.539536 0.684662 0.693533 H\n0.039536 0.315338 0.806467 H\n0.460464 0.315338 0.306467 H\n0.960464 0.684662 0.193533 H\n0.024926 0.367982 0.689486 H\n0.524926 0.632018 0.810514 H\n0.975074 0.632018 0.310514 H\n0.475074 0.367982 0.189486 H\n",
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{
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"structure_string": "Yb16 Se24\n1.0\n-4.409206 4.409206 13.713481\n4.409206 -4.409206 13.713481\n4.409206 4.409206 -13.713481\nYb Se\n16 24\ndirect\n0.239495 0.344071 0.661573 Yb\n0.682498 0.577922 0.338427 Yb\n0.409814 0.909814 0.500000 Yb\n0.737519 0.125000 0.112519 Yb\n0.510505 0.672078 0.604576 Yb\n0.340186 0.340186 0.000000 Yb\n0.067502 0.905929 0.395424 Yb\n0.012481 0.625000 0.887481 Yb\n0.094071 0.489495 0.161573 Yb\n0.875000 0.987519 0.612519 Yb\n0.659814 0.659814 0.000000 Yb\n0.375000 0.262481 0.387481 Yb\n0.327922 0.932498 0.838427 Yb\n0.090186 0.590186 0.500000 Yb\n0.422078 0.760505 0.104576 Yb\n0.655929 0.317502 0.895424 Yb\n0.342231 0.615177 0.090688 Se\n0.071943 0.026612 0.304323 Se\n0.524489 0.251543 0.909312 Se\n0.407769 0.998457 0.772946 Se\n0.225511 0.634823 0.227054 Se\n0.722289 0.767620 0.695677 Se\n0.027711 0.223388 0.545331 Se\n0.717014 0.893635 0.079579 Se\n0.678057 0.482380 0.454669 Se\n0.362565 0.282986 0.176621 Se\n0.814056 0.637435 0.920421 Se\n0.776612 0.321943 0.804323 Se\n0.517620 0.972289 0.195677 Se\n0.106365 0.185944 0.823379 Se\n0.365177 0.592231 0.590688 Se\n0.973388 0.277711 0.045331 Se\n0.001543 0.774489 0.409312 Se\n0.748457 0.657769 0.272946 Se\n0.232380 0.928057 0.954669 Se\n0.032986 0.612565 0.676621 Se\n0.935944 0.356365 0.323379 Se\n0.384823 0.475511 0.727054 Se\n0.643635 0.967014 0.579579 Se\n0.387435 0.064056 0.420421 Se\n",
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"formula_full": "Yb16 Se24",
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{
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"created_at": "2022-09-04T14:48:30.696030Z",
"structure_string": "Cd2 Ag1 Au1\n1.0\n0.000000 3.395172 3.395172\n3.395172 0.000000 3.395172\n3.395172 3.395172 0.000000\nCd Ag Au\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Cd\n0.750000 0.750000 0.750000 Cd\n0.000000 0.000000 0.000000 Ag\n0.500000 0.500000 0.500000 Au\n",
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{
"id": "mp-1192370",
"created_at": "2022-09-04T14:48:30.685057Z",
"structure_string": "Na5 Pr4 Si4 O16 F1\n1.0\n-6.063396 6.063396 2.761512\n6.063396 -6.063396 2.761512\n6.063396 6.063396 -2.761512\nNa Pr Si O F\n5 4 4 16 1\ndirect\n0.581197 0.096771 0.694019 Na\n0.402752 0.887178 0.305981 Na\n0.112822 0.418803 0.515574 Na\n0.903229 0.597248 0.484426 Na\n0.000000 0.000000 0.000000 Na\n0.601663 0.668957 0.302562 Pr\n0.366395 0.299101 0.697438 Pr\n0.700899 0.398337 0.067294 Pr\n0.331043 0.633605 0.932706 Pr\n0.760090 0.906426 0.651191 Si\n0.255235 0.108899 0.348809 Si\n0.891101 0.239910 0.146336 Si\n0.093574 0.744765 0.853664 Si\n0.600810 0.879012 0.511278 O\n0.367734 0.089532 0.488722 O\n0.910468 0.399190 0.278201 O\n0.120988 0.632266 0.721799 O\n0.577544 0.722911 0.763827 O\n0.959083 0.813716 0.236173 O\n0.186284 0.422456 0.145367 O\n0.277089 0.040917 0.854633 O\n0.045356 0.217770 0.753755 O\n0.464015 0.291601 0.246245 O\n0.708399 0.954644 0.172414 O\n0.782230 0.535985 0.827586 O\n0.840434 0.812486 0.569288 O\n0.243198 0.271146 0.430712 O\n0.728854 0.159566 0.972052 O\n0.187514 0.756802 0.027948 O\n0.500000 0.500000 0.000000 F\n",
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"formula_full": "Na5 Pr4 Si4 O16 F1",
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{
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"structure_string": "Mg3 Zr1 O4\n1.0\n4.448838 0.000000 0.000000\n0.000000 4.448838 0.000000\n0.000000 0.000000 4.448838\nMg Zr O\n3 1 4\ndirect\n0.000000 0.500000 0.500000 Mg\n0.500000 0.000000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.000000 0.000000 0.000000 Zr\n0.500000 0.000000 0.000000 O\n0.500000 0.500000 0.500000 O\n0.000000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n",
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{
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"structure_string": "Ti4 P4\n1.0\n1.747976 -3.027584 0.000000\n1.747976 3.027584 0.000000\n0.000000 0.000000 11.725349\nTi P\n4 4\ndirect\n0.333333 0.666667 0.383714 Ti\n0.666667 0.333333 0.883714 Ti\n0.666667 0.333333 0.616286 Ti\n0.333333 0.666667 0.116286 Ti\n0.666667 0.333333 0.250000 P\n0.333333 0.666667 0.750000 P\n0.000000 0.000000 0.500000 P\n0.000000 0.000000 0.000000 P\n",
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{
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"structure_string": "Ce2 Ni2 Sn2\n1.0\n-4.241355 0.000000 0.000000\n-2.120677 -3.772259 4.291553\n2.120677 3.479818 4.008113\nCe Ni Sn\n2 2 2\ndirect\n0.775981 0.662995 0.214958 Ce\n0.224019 0.337005 0.785042 Ce\n0.538949 0.311254 0.389152 Ni\n0.461051 0.688746 0.610848 Ni\n0.081300 0.089507 0.252106 Sn\n0.918700 0.910493 0.747894 Sn\n",
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{
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"created_at": "2022-09-04T14:48:30.667748Z",
"structure_string": "Li7 Mn2 Co3 O12\n1.0\n5.049216 0.000000 0.000000\n0.901151 5.085091 0.000000\n0.816995 2.451941 8.391211\nLi Mn Co O\n7 2 3 12\ndirect\n0.243849 0.417313 0.091846 Li\n0.751757 0.587726 0.911443 Li\n0.255470 0.756070 0.743710 Li\n0.241929 0.074998 0.421673 Li\n0.752953 0.242321 0.261696 Li\n0.755661 0.913165 0.577065 Li\n0.003089 0.668046 0.334877 Li\n0.997840 0.995217 0.002439 Mn\n0.498985 0.831005 0.170610 Mn\n0.496014 0.171499 0.823423 Co\n0.994640 0.338920 0.657166 Co\n0.494814 0.515008 0.495437 Co\n0.138919 0.033673 0.192449 O\n0.634413 0.175823 0.037737 O\n0.119689 0.339493 0.875760 O\n0.143523 0.685181 0.547926 O\n0.607190 0.870304 0.363015 O\n0.627381 0.526072 0.711079 O\n0.358665 0.806621 0.970075 O\n0.877614 0.970575 0.804362 O\n0.382407 0.135490 0.630952 O\n0.396906 0.489136 0.283878 O\n0.857833 0.661409 0.118492 O\n0.868460 0.294937 0.472891 O\n",
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{
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"created_at": "2022-09-04T14:48:30.667675Z",
"structure_string": "Sr2 Ca2 Y2 Bi2 O12\n1.0\n5.863999 0.000071 0.007336\n0.004247 6.038070 -0.000213\n0.017488 0.005139 8.417659\nSr Ca Y Bi O\n2 2 2 2 12\ndirect\n0.510734 0.549825 0.250066 Sr\n0.489266 0.450175 0.749934 Sr\n0.985932 0.048773 0.248528 Ca\n0.014068 0.951227 0.751472 Ca\n0.500000 0.000000 -0.000000 Y\n0.000000 0.500000 0.500000 Y\n0.000000 0.500000 -0.000000 Bi\n0.500000 0.000000 0.500000 Bi\n0.186128 0.203854 0.937333 O\n0.309713 0.707608 0.553954 O\n0.813872 0.796146 0.062667 O\n0.690287 0.292392 0.446046 O\n0.294212 0.695988 0.949787 O\n0.204580 0.191637 0.563501 O\n0.705788 0.304012 0.050213 O\n0.795420 0.808363 0.436499 O\n0.380685 0.966291 0.258182 O\n0.098191 0.441564 0.242326 O\n0.619315 0.033709 0.741818 O\n0.901809 0.558436 0.757674 O\n",
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"energy_uncorrected": -136.08015553,
"band_gap": 1.8269,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:51.381000Z",
"spacegroup": 2
},
{
"id": "mp-1194943",
"created_at": "2022-09-04T14:48:30.657710Z",
"structure_string": "Te6 C4 S4 O12 F12\n1.0\n4.327180 7.194405 0.000000\n-4.327180 7.194405 0.000000\n0.000000 3.408100 10.785598\nTe C S O F\n6 4 4 12 12\ndirect\n0.294273 0.402480 0.531501 Te\n0.597520 0.705727 0.468499 Te\n0.071202 0.734638 0.612338 Te\n0.265362 0.928798 0.387662 Te\n0.401223 0.524193 0.690775 Te\n0.475807 0.598777 0.309225 Te\n0.909065 0.219234 0.811358 C\n0.780766 0.090935 0.188642 C\n0.591646 0.816877 0.920415 C\n0.183123 0.408354 0.079585 C\n0.917496 0.231964 0.642437 S\n0.768036 0.082504 0.357563 S\n0.502089 0.876383 0.771899 S\n0.123617 0.497911 0.228101 S\n0.108996 0.112929 0.598950 O\n0.887071 0.891004 0.401050 O\n0.866317 0.426924 0.591866 O\n0.573076 0.133683 0.408134 O\n0.784916 0.166074 0.642827 O\n0.833926 0.215084 0.357173 O\n0.384518 0.779996 0.799196 O\n0.220004 0.615482 0.200804 O\n0.407212 0.074120 0.754925 O\n0.925880 0.592788 0.245075 O\n0.666140 0.799004 0.680264 O\n0.200996 0.333860 0.319736 O\n0.974851 0.043835 0.867684 F\n0.956165 0.025149 0.132316 F\n0.731496 0.307245 0.863686 F\n0.692755 0.268504 0.136314 F\n0.004710 0.300033 0.829980 F\n0.699967 0.995290 0.170020 F\n0.672845 0.633619 0.956433 F\n0.366381 0.327155 0.043567 F\n0.715853 0.883261 0.905524 F\n0.116739 0.284147 0.094476 F\n0.453618 0.890735 0.012273 F\n0.109265 0.546382 0.987727 F\n",
"nsites": 38,
"nelements": 5,
"elements": [
"Te",
"C",
"S",
"O",
"F"
],
"chemical_system": "C-F-O-S-Te",
"density": 3.3675397861337966,
"density_atomic": 0.05658606945558263,
"volume": 671.5433739363748,
"volume_molar": 10.642444011289905,
"formula_full": "Te6 C4 S4 O12 F12",
"formula_reduced": "Te3C2S2(OF)6",
"formula_anonymous": "A2B2C3D6E6",
"energy": -211.84626891,
"energy_per_atom": -5.574901813421053,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -198.05826891,
"band_gap": 1.9664,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0009819,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:47.945000Z",
"spacegroup": 5
}
]
}