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{
"id": "mp-1247370",
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{
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"formula_full": "K8 Os4 N4 Cl20",
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"spacegroup": 62
},
{
"id": "mp-1196279",
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"structure_string": "Sc22 Ge20\n1.0\n-5.172450 5.172450 7.687806\n5.172450 -5.172450 7.687806\n5.172450 5.172450 -7.687806\nSc Ge\n22 20\ndirect\n0.810650 0.062591 0.251941 Sc\n0.810650 0.558710 0.748059 Sc\n0.062591 0.810650 0.251941 Sc\n0.558710 0.810650 0.748059 Sc\n0.189350 0.937409 0.748059 Sc\n0.189350 0.441290 0.251941 Sc\n0.937409 0.189350 0.748059 Sc\n0.441290 0.189350 0.251941 Sc\n0.176479 0.176479 0.352958 Sc\n0.823521 0.823521 0.647042 Sc\n0.176479 0.823521 0.000000 Sc\n0.823521 0.176479 0.000000 Sc\n0.661928 0.661928 0.000000 Sc\n0.338072 0.338072 0.000000 Sc\n0.602506 0.929637 0.327131 Sc\n0.602506 0.275374 0.672869 Sc\n0.929637 0.602506 0.327131 Sc\n0.275374 0.602506 0.672869 Sc\n0.397494 0.070363 0.672869 Sc\n0.397494 0.724626 0.327131 Sc\n0.070363 0.397494 0.672869 Sc\n0.724626 0.397494 0.327131 Sc\n0.358775 0.000000 0.358775 Ge\n0.641225 0.000000 0.641225 Ge\n0.000000 0.641225 0.641225 Ge\n0.000000 0.358775 0.358775 Ge\n0.887208 0.887208 0.000000 Ge\n0.112792 0.112792 0.000000 Ge\n0.374467 0.374467 0.748934 Ge\n0.625533 0.625533 0.251066 Ge\n0.374467 0.625533 0.000000 Ge\n0.625533 0.374467 0.000000 Ge\n0.750000 0.250000 0.500000 Ge\n0.250000 0.750000 0.500000 Ge\n0.885732 0.885732 0.415352 Ge\n0.470380 0.470380 0.584648 Ge\n0.885732 0.470380 0.000000 Ge\n0.470380 0.885732 0.000000 Ge\n0.114268 0.114268 0.584648 Ge\n0.529620 0.529620 0.415352 Ge\n0.114268 0.529620 0.000000 Ge\n0.529620 0.114268 0.000000 Ge\n",
"nsites": 42,
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"volume": 822.7255965154142,
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"formula_full": "Sc22 Ge20",
"formula_reduced": "Sc11Ge10",
"formula_anonymous": "A10B11",
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"spacegroup": 139
},
{
"id": "mp-1078315",
"created_at": "2022-09-04T14:46:05.342489Z",
"structure_string": "Pr2 Bi4 Au2\n1.0\n4.684845 0.000000 0.000000\n0.000000 4.684845 0.000000\n0.000000 0.000000 10.152759\nPr Bi Au\n2 4 2\ndirect\n0.500000 0.000000 0.235859 Pr\n0.000000 0.500000 0.764141 Pr\n0.000000 0.500000 0.188504 Bi\n0.500000 0.000000 0.811496 Bi\n0.000000 0.000000 0.500000 Bi\n0.500000 0.500000 0.500000 Bi\n0.000000 0.000000 0.000000 Au\n0.500000 0.500000 0.000000 Au\n",
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"density": 11.265009754345655,
"density_atomic": 0.03590173660735687,
"volume": 222.83044654616137,
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"formula_full": "Pr2 Bi4 Au2",
"formula_reduced": "PrBi2Au",
"formula_anonymous": "ABC2",
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"updated_at": "2021-11-28T01:37:17.556000Z",
"spacegroup": 129
},
{
"id": "mp-1225552",
"created_at": "2022-09-04T14:46:05.354111Z",
"structure_string": "Dy2 Mn2 Fe2\n1.0\n-2.541233 2.604429 3.630190\n2.541233 -2.604429 3.630190\n2.541233 2.604429 -3.630190\nDy Mn Fe\n2 2 2\ndirect\n0.126247 0.876247 0.250000 Dy\n0.873753 0.123753 0.750000 Dy\n0.500000 0.500000 0.000000 Mn\n0.000000 0.500000 0.500000 Mn\n0.500000 0.500000 0.500000 Fe\n0.500000 0.000000 0.000000 Fe\n",
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"volume": 96.10508260259557,
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"formula_full": "Dy2 Mn2 Fe2",
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"spacegroup": 74
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{
"id": "mp-1209957",
"created_at": "2022-09-04T14:46:05.408685Z",
"structure_string": "Na2 Tl2 Se4\n1.0\n-3.932332 3.932332 -3.524879\n3.932332 -3.932332 -3.524879\n-3.932332 -3.932332 3.524879\nNa Tl Se\n2 2 4\ndirect\n0.750000 0.750000 0.000000 Na\n0.250000 0.250000 0.000000 Na\n0.750000 0.250000 0.500000 Tl\n0.250000 0.750000 0.500000 Tl\n0.813379 0.313379 0.126758 Se\n0.186621 0.686621 0.873242 Se\n0.686621 0.813379 0.500000 Se\n0.313379 0.186621 0.500000 Se\n",
"nsites": 8,
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"elements": [
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],
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"density": 5.869021905319852,
"density_atomic": 0.03669318642624062,
"volume": 218.02412870523864,
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"formula_full": "Na2 Tl2 Se4",
"formula_reduced": "NaTlSe2",
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"energy": -27.42035948,
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"spacegroup": 140
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{
"id": "mp-1111257",
"created_at": "2022-09-04T14:46:05.467932Z",
"structure_string": "K2 Li1 La1 Cl6\n1.0\n0.000000 5.327971 5.327971\n5.327971 0.000000 5.327971\n5.327971 5.327971 0.000000\nK Li La Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 La\n0.741063 0.258937 0.258937 Cl\n0.258937 0.258937 0.741063 Cl\n0.258937 0.741063 0.741063 Cl\n0.258937 0.741063 0.258937 Cl\n0.741063 0.258937 0.741063 Cl\n0.741063 0.741063 0.258937 Cl\n",
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"volume": 302.493155691269,
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"formula_full": "K2 Li1 La1 Cl6",
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{
"id": "mp-33746",
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"structure_string": "Sr2 C2 O6\n1.0\n2.597204 3.516403 0.000000\n-2.597204 3.516403 0.000000\n0.000000 3.256551 7.710973\nSr C O\n2 2 6\ndirect\n0.500000 0.500000 0.500000 Sr\n0.500000 0.500000 0.000000 Sr\n0.965600 0.965600 0.232423 C\n0.034400 0.034400 0.767577 C\n0.902764 0.336153 0.696268 O\n0.874036 0.874036 0.910318 O\n0.336153 0.902764 0.696268 O\n0.663847 0.097236 0.303732 O\n0.097236 0.663847 0.303732 O\n0.125964 0.125964 0.089682 O\n",
"nsites": 10,
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],
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"volume": 140.84579421162286,
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"formula_full": "Sr2 C2 O6",
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{
"id": "mp-1210608",
"created_at": "2022-09-04T14:46:05.487389Z",
"structure_string": "Mg4 Mn4 Si4 O16\n1.0\n4.843129 0.000000 0.000000\n0.000000 6.213330 0.000000\n0.000000 0.000000 10.672564\nMg Mn Si O\n4 4 4 16\ndirect\n0.500000 0.500000 0.500000 Mg\n0.000000 0.500000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.000000 0.000000 Mg\n0.012743 0.750000 0.721353 Mn\n0.987257 0.250000 0.278647 Mn\n0.512743 0.250000 0.778647 Mn\n0.487257 0.750000 0.221353 Mn\n0.578496 0.750000 0.909588 Si\n0.421504 0.250000 0.090412 Si\n0.078496 0.250000 0.590412 Si\n0.921504 0.750000 0.409588 Si\n0.766974 0.750000 0.550111 O\n0.233026 0.250000 0.449889 O\n0.266974 0.250000 0.949889 O\n0.733026 0.750000 0.050111 O\n0.240905 0.750000 0.914693 O\n0.759095 0.250000 0.085307 O\n0.740905 0.250000 0.585307 O\n0.259095 0.750000 0.414693 O\n0.722839 0.537510 0.842409 O\n0.277161 0.462490 0.157591 O\n0.222839 0.462490 0.657591 O\n0.277161 0.037510 0.157591 O\n0.777161 0.537510 0.342409 O\n0.722839 0.962490 0.842409 O\n0.777161 0.962490 0.342409 O\n0.222839 0.037510 0.657591 O\n",
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"volume": 321.1583552132432,
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"formula_full": "Mg4 Mn4 Si4 O16",
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{
"id": "mp-602511",
"created_at": "2022-09-04T14:46:05.489134Z",
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{
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"structure_string": "Sm1 Dy1 Ni2\n1.0\n1.877930 -5.122392 0.000000\n1.877930 5.122392 0.000000\n0.000000 0.000000 4.195038\nSm Dy Ni\n1 1 2\ndirect\n0.139531 0.860469 0.000000 Sm\n0.862425 0.137575 0.500000 Dy\n0.571847 0.428153 0.500000 Ni\n0.426197 0.573803 0.000000 Ni\n",
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{
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"structure_string": "Li4 Cr3 Cu3 Sb2 O16\n1.0\n2.965648 5.161620 0.000000\n-2.965648 5.161620 0.000000\n0.000000 0.183757 9.625661\nLi Cr Cu Sb O\n4 3 3 2 16\ndirect\n0.665259 0.665259 0.902687 Li\n0.999945 0.999945 0.992750 Li\n0.001111 0.001111 0.489708 Li\n0.336662 0.336662 0.401657 Li\n0.829678 0.829678 0.215107 Cr\n0.659373 0.168737 0.714124 Cr\n0.168737 0.659373 0.714124 Cr\n0.831511 0.340346 0.213226 Cu\n0.340346 0.831511 0.213226 Cu\n0.169532 0.169532 0.714597 Cu\n0.666292 0.666292 0.489387 Sb\n0.331453 0.331453 0.988149 Sb\n0.833580 0.326811 0.593227 O\n0.521899 0.521899 0.344131 O\n0.668898 0.668898 0.111557 O\n0.999927 0.999927 0.301649 O\n0.995665 0.995665 0.805508 O\n0.326811 0.833580 0.593227 O\n0.967234 0.522415 0.347002 O\n0.522415 0.967234 0.347002 O\n0.161370 0.161370 0.092150 O\n0.832621 0.832621 0.597406 O\n0.483437 0.035116 0.844348 O\n0.035116 0.483437 0.844348 O\n0.337520 0.337520 0.608141 O\n0.665408 0.160826 0.094132 O\n0.480970 0.480970 0.842410 O\n0.160826 0.665408 0.094132 O\n",
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}
]
}