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{
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{
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{
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{
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{
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"structure_string": "La6 Zr8 F47\n1.0\n6.405263 8.960575 0.000000\n-6.405263 8.960575 0.000000\n0.000000 8.862967 9.079323\nLa Zr F\n6 8 47\ndirect\n0.244712 0.248869 0.380050 La\n0.376913 0.878856 0.123475 La\n0.751131 0.755288 0.619950 La\n0.621806 0.378194 0.500000 La\n0.121144 0.623087 0.876525 La\n0.877271 0.122729 0.000000 La\n0.842058 0.000049 0.751409 Zr\n0.508475 0.353017 0.909742 Zr\n0.344201 0.997660 0.751686 Zr\n0.002340 0.655799 0.248314 Zr\n0.999951 0.157942 0.248591 Zr\n0.154138 0.501826 0.593349 Zr\n0.498174 0.845862 0.406651 Zr\n0.646983 0.491525 0.090258 Zr\n0.352723 0.022035 0.380579 F\n0.014247 0.149768 0.598382 F\n0.173144 0.404952 0.486381 F\n0.470883 0.339150 0.273700 F\n0.257486 0.684618 0.391466 F\n0.687233 0.227039 0.931978 F\n0.152348 0.482926 0.251008 F\n0.497368 0.857354 0.239117 F\n0.548720 0.451280 0.000000 F\n0.488940 0.659398 0.107715 F\n0.183436 0.763045 0.165463 F\n0.155234 0.990484 0.245347 F\n0.660850 0.529117 0.726300 F\n0.100249 0.181202 0.331622 F\n0.635925 0.925195 0.927931 F\n0.977965 0.647277 0.619421 F\n0.418779 0.144814 0.024618 F\n0.818798 0.899751 0.668378 F\n0.360441 0.997481 0.906261 F\n0.517074 0.847652 0.748992 F\n0.906678 0.684237 0.426884 F\n0.236955 0.816564 0.834537 F\n0.740194 0.180000 0.647797 F\n0.074805 0.364075 0.072070 F\n0.595048 0.826856 0.513619 F\n0.140115 0.080935 0.848037 F\n0.850232 0.985753 0.401618 F\n0.509083 0.362052 0.736490 F\n0.340602 0.511060 0.892285 F\n0.002519 0.639559 0.093739 F\n0.508212 0.155505 0.602040 F\n0.315763 0.093322 0.573116 F\n0.919065 0.859885 0.151963 F\n0.820000 0.259806 0.352203 F\n0.142646 0.502632 0.760883 F\n0.844495 0.491788 0.397960 F\n0.658421 0.007530 0.234927 F\n0.359851 0.419329 0.566848 F\n0.002537 0.135497 0.096860 F\n0.315382 0.742514 0.608534 F\n0.580671 0.640149 0.433152 F\n0.637948 0.490917 0.263510 F\n0.009516 0.844766 0.754653 F\n0.864503 0.997463 0.903140 F\n0.772961 0.312767 0.068022 F\n0.855186 0.581221 0.975382 F\n0.992470 0.341579 0.765073 F\n",
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{
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"structure_string": "Zr3 Ti1 Fe8\n1.0\n8.198959 -2.474675 0.000000\n8.198959 2.474675 0.000000\n7.452034 0.000000 4.220680\nZr Ti Fe\n3 1 8\ndirect\n0.375112 0.375112 0.375112 Zr\n0.998703 0.998703 0.998703 Zr\n0.501291 0.501291 0.501291 Zr\n0.874890 0.874890 0.874890 Ti\n0.436673 0.936814 0.436673 Fe\n0.937543 0.439505 0.937543 Fe\n0.436673 0.436673 0.936814 Fe\n0.937543 0.937543 0.439505 Fe\n0.187758 0.187758 0.187758 Fe\n0.687496 0.687496 0.687496 Fe\n0.936814 0.436673 0.436673 Fe\n0.439505 0.937543 0.937543 Fe\n",
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{
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"structure_string": "Li4 Mn3 Co3 Sb2 O16\n1.0\n-2.940438 5.094338 -0.000303\n-0.141330 -0.082197 9.744138\n5.960144 0.045784 -0.087140\nLi Mn Co Sb O\n4 3 3 2 16\ndirect\n0.659232 0.902759 0.318383 Li\n0.004774 0.989399 0.009490 Li\n0.010300 0.488860 0.020573 Li\n0.333371 0.404309 0.666826 Li\n0.829857 0.208035 0.659764 Mn\n0.663995 0.713192 0.833905 Mn\n0.169947 0.713183 0.833911 Mn\n0.829970 0.218016 0.171109 Co\n0.340959 0.218035 0.170982 Co\n0.172312 0.715493 0.344583 Co\n0.670357 0.488551 0.340764 Sb\n0.325860 0.985348 0.651616 Sb\n0.517665 0.348335 0.035104 O\n0.664540 0.112853 0.328882 O\n0.997335 0.298504 0.994818 O\n0.006140 0.800350 0.012238 O\n0.165979 0.096905 0.331915 O\n0.843479 0.591517 0.687026 O\n0.330856 0.617696 0.661682 O\n0.476397 0.846058 0.952679 O\n0.847077 0.594948 0.184492 O\n0.337425 0.594960 0.184423 O\n0.965622 0.348506 0.478530 O\n0.512510 0.348513 0.478207 O\n0.466091 0.843412 0.492558 O\n0.026551 0.843411 0.492654 O\n0.667572 0.088325 0.831332 O\n0.164126 0.088366 0.831552 O\n",
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{
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"formula_full": "Tm1 Mn6 Al6",
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{
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"structure_string": "Al16 Fe8 O32\n1.0\n19.138121 -2.912382 0.000000\n19.138121 2.912382 0.000000\n18.694924 0.000000 5.024886\nAl Fe O\n16 8 32\ndirect\n0.377391 0.377391 0.871694 Al\n0.377391 0.871694 0.377391 Al\n0.250023 0.250023 0.250023 Al\n0.124694 0.124694 0.625481 Al\n0.871694 0.377391 0.377391 Al\n0.124694 0.625481 0.124694 Al\n0.999955 0.999955 0.999955 Al\n0.875012 0.875012 0.374793 Al\n0.625481 0.124694 0.124694 Al\n0.875012 0.374793 0.875012 Al\n0.120332 0.626712 0.626712 Al\n0.749470 0.749470 0.749470 Al\n0.626712 0.626712 0.120331 Al\n0.374793 0.875012 0.875012 Al\n0.626712 0.120332 0.626712 Al\n0.155438 0.155438 0.155438 Al\n0.844309 0.844309 0.844309 Fe\n0.500425 0.500425 0.500425 Fe\n0.594238 0.594238 0.594238 Fe\n0.343678 0.343678 0.343678 Fe\n0.093532 0.093532 0.093532 Fe\n0.905519 0.905519 0.905519 Fe\n0.656312 0.656312 0.656312 Fe\n0.406672 0.406672 0.406672 Fe\n0.679308 0.215686 0.679308 O\n0.679308 0.679308 0.215686 O\n0.559597 0.559597 0.559597 O\n0.215686 0.679308 0.679308 O\n0.418126 0.980325 0.418126 O\n0.513961 0.084695 0.084695 O\n0.187737 0.187737 0.187737 O\n0.308598 0.308598 0.308598 O\n0.418126 0.418126 0.980325 O\n0.084695 0.084695 0.513961 O\n0.084695 0.513961 0.084695 O\n0.980325 0.418126 0.418126 O\n0.168002 0.730009 0.168002 O\n0.269721 0.831831 0.831831 O\n0.941116 0.941116 0.941116 O\n0.168002 0.168002 0.730009 O\n0.058433 0.058433 0.058433 O\n0.831831 0.831831 0.269721 O\n0.730009 0.168002 0.168002 O\n0.831831 0.269721 0.831831 O\n0.916347 0.482340 0.916347 O\n0.020107 0.581539 0.581539 O\n0.691343 0.691343 0.691343 O\n0.916347 0.916347 0.482340 O\n0.808801 0.808801 0.808801 O\n0.581539 0.581539 0.020107 O\n0.482340 0.916347 0.916347 O\n0.581539 0.020107 0.581539 O\n0.808849 0.310658 0.310658 O\n0.442876 0.442876 0.442876 O\n0.310658 0.310658 0.808849 O\n0.310658 0.808849 0.310658 O\n",
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],
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"density": 4.121916590700478,
"density_atomic": 0.09997333587172985,
"volume": 560.1493589435731,
"volume_molar": 6.023746939610647,
"formula_full": "Al16 Fe8 O32",
"formula_reduced": "Al2FeO4",
"formula_anonymous": "AB2C4",
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"formation_energy": null,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:36:04.575000Z",
"spacegroup": 160
},
{
"id": "mp-1213134",
"created_at": "2022-09-04T14:42:55.057199Z",
"structure_string": "Cu2 H4 Cl4\n1.0\n3.977524 0.000000 0.000000\n0.000000 6.619724 0.000000\n0.000000 0.000000 6.713103\nCu H Cl\n2 4 4\ndirect\n0.000000 0.000000 0.000000 Cu\n0.000000 0.500000 0.500000 Cu\n0.000000 0.000000 0.237479 H\n0.000000 0.000000 0.762521 H\n0.000000 0.500000 0.262521 H\n0.000000 0.500000 0.737479 H\n0.190478 0.292771 0.000000 Cl\n0.809522 0.707229 0.000000 Cl\n0.809522 0.792771 0.500000 Cl\n0.190478 0.207229 0.500000 Cl\n",
"nsites": 10,
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"elements": [
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"H",
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],
"chemical_system": "Cl-Cu-H",
"density": 2.564091600682548,
"density_atomic": 0.056574926444890206,
"volume": 176.75674770414466,
"volume_molar": 10.644540149541662,
"formula_full": "Cu2 H4 Cl4",
"formula_reduced": "Cu(HCl)2",
"formula_anonymous": "AB2C2",
"energy": -29.20641767,
"energy_per_atom": -2.920641767,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:35:59.075000Z",
"spacegroup": 53
},
{
"id": "mp-505133",
"created_at": "2022-09-04T14:42:55.090060Z",
"structure_string": "Ta4 Co2 Pd1 Se12\n1.0\n1.720247 7.008132 0.000000\n-1.720247 7.008132 0.000000\n0.000000 6.713904 18.293766\nTa Co Pd Se\n4 2 1 12\ndirect\n0.624124 0.624124 0.849124 Ta\n0.375876 0.375876 0.150876 Ta\n0.746231 0.746231 0.593940 Ta\n0.253769 0.253769 0.406060 Ta\n0.229402 0.229402 0.715775 Co\n0.770598 0.770598 0.284225 Co\n0.000000 0.000000 0.000000 Pd\n0.974387 0.974387 0.880583 Se\n0.025613 0.025613 0.119417 Se\n0.625384 0.625384 0.394263 Se\n0.374616 0.374616 0.605737 Se\n0.137263 0.137263 0.550363 Se\n0.862737 0.862737 0.449637 Se\n0.806833 0.806833 0.763876 Se\n0.193167 0.193167 0.236124 Se\n0.184736 0.184736 0.926392 Se\n0.815264 0.815264 0.073608 Se\n0.606072 0.606072 0.718878 Se\n0.393928 0.393928 0.281122 Se\n",
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"nelements": 4,
"elements": [
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],
"chemical_system": "Co-Pd-Se-Ta",
"density": 7.136234635229869,
"density_atomic": 0.04307520998518432,
"volume": 441.0889698862764,
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"formula_full": "Ta4 Co2 Pd1 Se12",
"formula_reduced": "Ta4Co2PdSe12",
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"energy": -127.71194862,
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"updated_at": "2021-11-28T01:35:57.582000Z",
"spacegroup": 12
}
]
}