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{
"id": "mp-757171",
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"structure_string": "Li6 Co6 Sb2 O16\n1.0\n5.253293 -1.596415 2.573356\n1.687649 -2.630253 -5.128373\n3.567674 7.408767 -2.610854\nLi Co Sb O\n6 6 2 16\ndirect\n0.500011 0.999992 0.999999 Li\n0.999990 0.500004 0.500003 Li\n0.750311 0.249636 0.750401 Li\n0.249690 0.750366 0.249601 Li\n0.251601 0.249150 0.249460 Li\n0.748396 0.750848 0.750543 Li\n0.999999 0.499999 0.000000 Co\n0.499999 0.000003 0.500003 Co\n0.750561 0.251576 0.250354 Co\n0.249432 0.748418 0.749643 Co\n0.252145 0.247285 0.748640 Co\n0.747863 0.752711 0.251358 Co\n0.000016 0.999995 0.999996 Sb\n0.499991 0.500005 0.499998 Sb\n0.535223 0.000541 0.251162 O\n0.039191 0.499401 0.755352 O\n0.464779 0.999459 0.748842 O\n0.960803 0.500601 0.244648 O\n0.505641 0.499736 0.266428 O\n0.007132 0.998567 0.765975 O\n0.992873 0.001433 0.234031 O\n0.494353 0.500264 0.733564 O\n0.268247 0.263230 0.506706 O\n0.770290 0.761492 0.007105 O\n0.229719 0.238513 0.992898 O\n0.731743 0.736773 0.493290 O\n0.769947 0.237685 0.006329 O\n0.268955 0.736631 0.506588 O\n0.731040 0.263376 0.493411 O\n0.230063 0.762308 0.993674 O\n",
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{
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"spacegroup": 123
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{
"id": "mp-27391",
"created_at": "2022-09-04T14:41:03.296371Z",
"structure_string": "Na5 Zr2 F13\n1.0\n2.893225 6.007940 0.000000\n-2.893225 6.007940 0.000000\n0.000000 0.653113 9.194742\nNa Zr F\n5 2 13\ndirect\n0.806610 0.806610 0.893458 Na\n0.660523 0.660523 0.420644 Na\n0.000000 0.000000 0.500000 Na\n0.339477 0.339477 0.579357 Na\n0.193390 0.193390 0.106542 Na\n0.080732 0.080732 0.778840 Zr\n0.919268 0.919268 0.221160 Zr\n0.066310 0.645935 0.396293 F\n0.837737 0.270637 0.265401 F\n0.000000 0.000000 0.000000 F\n0.596694 0.050363 0.116592 F\n0.949637 0.403306 0.883408 F\n0.403306 0.949637 0.883408 F\n0.050363 0.596694 0.116592 F\n0.645935 0.066310 0.396293 F\n0.162263 0.729363 0.734599 F\n0.354065 0.933690 0.603707 F\n0.933690 0.354065 0.603707 F\n0.270637 0.837737 0.265401 F\n0.729363 0.162263 0.734599 F\n",
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{
"id": "mp-1111655",
"created_at": "2022-09-04T14:41:02.360066Z",
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{
"id": "mp-510742",
"created_at": "2022-09-04T14:41:03.585911Z",
"structure_string": "Na8 Li4 Fe4 O16\n1.0\n6.337110 0.000000 0.000000\n0.000000 7.740267 0.000000\n0.000000 0.000000 8.538158\nNa Li Fe O\n8 4 4 16\ndirect\n0.738563 0.500000 0.000000 Na\n0.000000 0.758845 0.241522 Na\n0.500000 0.258845 0.258478 Na\n0.238563 0.000000 0.500000 Na\n0.761437 0.000000 0.500000 Na\n0.500000 0.741155 0.741522 Na\n0.000000 0.241155 0.758478 Na\n0.261437 0.500000 0.000000 Na\n0.500000 0.838250 0.084925 Li\n0.000000 0.338250 0.415075 Li\n0.000000 0.661750 0.584925 Li\n0.500000 0.161750 0.915075 Li\n0.000000 0.210869 0.131394 Fe\n0.500000 0.710869 0.368606 Fe\n0.500000 0.289131 0.631394 Fe\n0.000000 0.789131 0.868606 Fe\n0.755667 0.201211 0.034777 O\n0.244333 0.201211 0.034777 O\n0.500000 0.580588 0.202868 O\n0.000000 0.425166 0.198934 O\n0.500000 0.925166 0.301066 O\n0.000000 0.080588 0.297132 O\n0.255667 0.701211 0.465223 O\n0.744333 0.701211 0.465223 O\n0.744333 0.298789 0.534777 O\n0.255667 0.298789 0.534777 O\n0.000000 0.919412 0.702868 O\n0.500000 0.074834 0.698934 O\n0.000000 0.574834 0.801066 O\n0.500000 0.419412 0.797132 O\n0.755667 0.798789 0.965223 O\n0.244333 0.798789 0.965223 O\n",
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{
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"structure_string": "Ca2 In8 Pd2\n1.0\n2.259909 -8.458000 0.000000\n2.259909 8.458000 0.000000\n0.000000 0.000000 7.644447\nCa In Pd\n2 8 2\ndirect\n0.127542 0.872458 0.750000 Ca\n0.872458 0.127542 0.250000 Ca\n0.317285 0.682715 0.950302 In\n0.682715 0.317285 0.049698 In\n0.682715 0.317285 0.450302 In\n0.317285 0.682715 0.549698 In\n0.934244 0.065756 0.750000 In\n0.065756 0.934244 0.250000 In\n0.500000 0.500000 0.000000 In\n0.500000 0.500000 0.500000 In\n0.772538 0.227462 0.750000 Pd\n0.227462 0.772538 0.250000 Pd\n",
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{
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"structure_string": "Y1 Lu1 Cd2\n1.0\n0.000000 3.719550 3.719550\n3.719550 0.000000 3.719550\n3.719550 3.719550 0.000000\nY Lu Cd\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Y\n0.500000 0.500000 0.500000 Lu\n0.250000 0.250000 0.250000 Cd\n0.750000 0.750000 0.750000 Cd\n",
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{
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"structure_string": "Ca4 Cd2 Br12 O24\n1.0\n4.641206 6.867770 0.000000\n-4.641206 6.867770 0.000000\n0.000000 5.309285 13.787243\nCa Cd Br O\n4 2 12 24\ndirect\n0.865681 0.376427 0.966778 Ca\n0.623573 0.134319 0.533222 Ca\n0.134319 0.623573 0.033222 Ca\n0.376427 0.865681 0.466778 Ca\n0.500000 0.000000 0.000000 Cd\n0.000000 0.500000 0.500000 Cd\n0.159679 0.033433 0.114422 Br\n0.966567 0.840321 0.385578 Br\n0.840321 0.966567 0.885578 Br\n0.033433 0.159679 0.614422 Br\n0.530832 0.772901 0.861536 Br\n0.227099 0.469168 0.638464 Br\n0.469168 0.227099 0.138464 Br\n0.772901 0.530832 0.361536 Br\n0.630150 0.673884 0.120286 Br\n0.326116 0.369850 0.379714 Br\n0.369850 0.326116 0.879714 Br\n0.673884 0.630150 0.620286 Br\n0.748390 0.643324 0.869191 O\n0.356676 0.251610 0.630809 O\n0.251610 0.356676 0.130809 O\n0.643324 0.748390 0.369191 O\n0.125799 0.163472 0.854199 O\n0.836528 0.874201 0.645801 O\n0.874201 0.836528 0.145801 O\n0.163472 0.125799 0.354199 O\n0.809995 0.000115 0.143239 O\n0.999885 0.190005 0.356761 O\n0.190005 0.999885 0.856761 O\n0.000115 0.809995 0.643239 O\n0.857234 0.558372 0.068692 O\n0.441628 0.142766 0.431308 O\n0.142766 0.441628 0.931308 O\n0.558372 0.857234 0.568692 O\n0.794056 0.185630 0.903777 O\n0.814370 0.205944 0.596223 O\n0.205944 0.814370 0.096223 O\n0.185630 0.794056 0.403777 O\n0.604798 0.357161 0.083235 O\n0.642839 0.395202 0.416765 O\n0.395202 0.642839 0.916765 O\n0.357161 0.604798 0.583235 O\n",
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{
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{
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"structure_string": "Mg12 Cd2 Sb2\n1.0\n5.311131 0.000000 0.000000\n0.000000 6.477272 0.000000\n0.000000 0.000000 10.774904\nMg Cd Sb\n12 2 2\ndirect\n0.000000 0.249460 0.583712 Mg\n0.000000 0.750540 0.583712 Mg\n0.500000 0.251473 0.416759 Mg\n0.500000 0.748527 0.416759 Mg\n0.500000 0.000000 0.666901 Mg\n0.500000 0.000000 0.166118 Mg\n0.000000 0.749460 0.083712 Mg\n0.000000 0.250540 0.083712 Mg\n0.500000 0.751473 0.916759 Mg\n0.500000 0.248527 0.916759 Mg\n0.500000 0.500000 0.166901 Mg\n0.500000 0.500000 0.666118 Mg\n0.000000 0.000000 0.832724 Cd\n0.000000 0.500000 0.332724 Cd\n0.000000 0.000000 0.333318 Sb\n0.000000 0.500000 0.833318 Sb\n",
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"structure_string": "Ba8 Pb4 S12 O48\n1.0\n5.543789 0.000000 0.000000\n0.000000 11.397404 0.000000\n0.000000 2.182266 16.834419\nBa Pb S O\n8 4 12 48\ndirect\n0.500000 0.156297 0.342310 Ba\n0.500000 0.490037 0.676246 Ba\n0.000000 0.568732 0.887163 Ba\n0.000000 0.902857 0.219066 Ba\n0.000000 0.235629 0.553462 Ba\n0.000000 0.173879 0.991229 Ba\n0.000000 0.510033 0.323973 Ba\n0.000000 0.843025 0.658358 Ba\n0.500000 0.428893 0.118316 Pb\n0.500000 0.763304 0.451292 Pb\n0.500000 0.094520 0.786380 Pb\n0.500000 0.818242 0.008762 Pb\n0.000000 0.937754 0.874541 S\n0.000000 0.275107 0.205779 S\n0.000000 0.608316 0.539462 S\n0.000000 0.308186 0.750993 S\n0.000000 0.646949 0.082997 S\n0.000000 0.974923 0.417709 S\n0.500000 0.396433 0.457665 S\n0.500000 0.731432 0.792554 S\n0.500000 0.060899 0.123507 S\n0.500000 0.020678 0.584298 S\n0.500000 0.354176 0.917837 S\n0.500000 0.687777 0.249403 S\n0.221199 0.988974 0.909513 O\n0.220263 0.328208 0.239613 O\n0.220115 0.661230 0.573429 O\n0.780112 0.276828 0.706014 O\n0.778893 0.616986 0.037343 O\n0.780103 0.943395 0.372708 O\n0.718423 0.344208 0.422970 O\n0.718022 0.677868 0.758464 O\n0.718275 0.008777 0.089003 O\n0.281719 0.048412 0.630748 O\n0.281783 0.381813 0.964332 O\n0.281900 0.715598 0.295926 O\n0.281577 0.344208 0.422970 O\n0.281978 0.677868 0.758464 O\n0.281725 0.008777 0.089003 O\n0.718281 0.048412 0.630748 O\n0.718217 0.381813 0.964332 O\n0.718100 0.715598 0.295926 O\n0.778801 0.988974 0.909513 O\n0.779737 0.328208 0.239613 O\n0.779885 0.661230 0.573429 O\n0.219888 0.276828 0.706014 O\n0.221107 0.616986 0.037343 O\n0.219897 0.943395 0.372708 O\n0.000000 0.975667 0.787333 O\n0.000000 0.308341 0.118414 O\n0.000000 0.641638 0.452043 O\n0.000000 0.438764 0.753246 O\n0.000000 0.776503 0.086950 O\n0.000000 0.105462 0.419747 O\n0.500000 0.360784 0.545174 O\n0.500000 0.698183 0.880500 O\n0.500000 0.026146 0.211267 O\n0.500000 0.891389 0.576461 O\n0.500000 0.225024 0.909716 O\n0.500000 0.558304 0.242025 O\n0.000000 0.479239 0.563506 O\n0.000000 0.808569 0.895486 O\n0.000000 0.146145 0.230128 O\n0.000000 0.240787 0.830739 O\n0.000000 0.575859 0.161631 O\n0.000000 0.907716 0.497440 O\n0.500000 0.860580 0.768999 O\n0.500000 0.191010 0.102001 O\n0.500000 0.526101 0.436040 O\n0.500000 0.094734 0.506424 O\n0.500000 0.428624 0.840023 O\n0.500000 0.761761 0.171278 O\n",
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"elements": [
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],
"chemical_system": "Ba-O-Pb-S",
"density": 4.808533230948783,
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"formula_full": "Ba8 Pb4 S12 O48",
"formula_reduced": "Ba2Pb(SO4)3",
"formula_anonymous": "AB2C3D12",
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"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -459.88759929,
"band_gap": 4.3599,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.00098,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:11.351000Z",
"spacegroup": 6
},
{
"id": "mp-1189174",
"created_at": "2022-09-04T14:41:03.494813Z",
"structure_string": "Ho3 Co11 B4\n1.0\n-2.517218 -4.359949 0.000010\n-2.519727 4.361398 -0.000005\n0.000010 0.000017 -9.779958\nHo Co B\n3 11 4\ndirect\n0.999982 0.000000 0.999975 Ho\n0.999996 0.000000 0.341776 Ho\n0.000004 0.000000 0.658274 Ho\n0.333293 0.666642 0.999894 Co\n0.666652 0.333358 0.999894 Co\n0.500000 0.000000 0.500017 Co\n0.500000 0.499999 0.500046 Co\n0.000001 0.500001 0.500046 Co\n0.499998 0.000000 0.202487 Co\n0.499991 0.500006 0.202478 Co\n0.999985 0.499994 0.202478 Co\n0.500002 0.000000 0.797531 Co\n0.500005 0.499997 0.797548 Co\n0.000008 0.500003 0.797548 Co\n0.333289 0.666610 0.349706 B\n0.666679 0.333390 0.349706 B\n0.666716 0.333416 0.650298 B\n0.333299 0.666584 0.650298 B\n",
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"elements": [
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],
"chemical_system": "B-Co-Ho",
"density": 9.170350459037936,
"density_atomic": 0.08379435686174458,
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"formula_full": "Ho3 Co11 B4",
"formula_reduced": "Ho3Co11B4",
"formula_anonymous": "A3B4C11",
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"total_magnetization": 6.533311,
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"updated_at": "2021-11-28T01:35:22.897000Z",
"spacegroup": 191
}
]
}