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{
"id": "mp-1245169",
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"formula_full": "Zn50 S50",
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"spacegroup": 1
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{
"id": "mp-1226137",
"created_at": "2022-09-04T14:41:51.813703Z",
"structure_string": "Cu2 Hg1 I4\n1.0\n10.035405 -17.380747 0.000000\n10.035405 17.380747 0.000000\n0.000000 0.000000 8.154920\nCu Hg I\n2 1 4\ndirect\n0.000000 0.500000 0.000000 Cu\n0.500000 0.000000 0.000000 Cu\n0.500000 0.500000 0.000000 Hg\n0.666649 0.333351 0.835930 I\n0.333351 0.666649 0.835930 I\n0.333351 0.666649 0.164070 I\n0.666649 0.333351 0.164070 I\n",
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{
"id": "mp-1218129",
"created_at": "2022-09-04T14:41:51.610663Z",
"structure_string": "Sr2 Nd2 Mg2 Ru2 O12\n1.0\n5.674802 0.000000 0.000000\n0.000000 5.588958 0.000000\n0.000000 5.549430 7.909155\nSr Nd Mg Ru O\n2 2 2 2 12\ndirect\n0.218651 0.245038 0.250406 Sr\n0.781349 0.245038 0.750406 Sr\n0.302412 0.762943 0.750945 Nd\n0.697588 0.762943 0.250945 Nd\n0.757021 0.499360 0.001423 Mg\n0.242979 0.499360 0.501423 Mg\n0.752395 0.000119 0.499742 Ru\n0.247605 0.000119 0.999742 Ru\n0.038687 0.149378 0.545568 O\n0.961313 0.149378 0.045568 O\n0.478316 0.823884 0.459429 O\n0.521684 0.823884 0.959429 O\n0.764748 0.335545 0.256664 O\n0.235252 0.335545 0.756664 O\n0.724634 0.691649 0.743526 O\n0.275366 0.691649 0.243526 O\n0.948873 0.757541 0.454753 O\n0.051127 0.757541 0.954753 O\n0.533328 0.234544 0.537546 O\n0.466672 0.234544 0.037546 O\n",
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"formula_reduced": "SrNdMgRuO6",
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{
"id": "mp-1178694",
"created_at": "2022-09-04T14:41:51.612006Z",
"structure_string": "Yb4 Cu4 Pb4 Se12\n1.0\n3.978109 0.000000 0.000000\n0.000000 10.914303 0.000000\n0.000000 0.000000 13.740125\nYb Cu Pb Se\n4 4 4 12\ndirect\n0.250000 0.505264 0.746707 Yb\n0.250000 0.005264 0.753293 Yb\n0.750000 0.494736 0.253293 Yb\n0.750000 0.994736 0.246707 Yb\n0.250000 0.744829 0.220476 Cu\n0.250000 0.244829 0.279524 Cu\n0.750000 0.255171 0.779524 Cu\n0.750000 0.755171 0.720476 Cu\n0.250000 0.762433 0.508979 Pb\n0.250000 0.262433 0.991021 Pb\n0.750000 0.237567 0.491021 Pb\n0.750000 0.737567 0.008979 Pb\n0.250000 0.253754 0.675867 Se\n0.250000 0.753754 0.824133 Se\n0.750000 0.746246 0.324133 Se\n0.750000 0.246246 0.175867 Se\n0.250000 0.414642 0.396072 Se\n0.250000 0.914642 0.103928 Se\n0.750000 0.585358 0.603928 Se\n0.750000 0.085358 0.896072 Se\n0.250000 0.067982 0.391241 Se\n0.250000 0.567982 0.108759 Se\n0.750000 0.932018 0.608759 Se\n0.750000 0.432018 0.891241 Se\n",
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"formula_full": "Yb4 Cu4 Pb4 Se12",
"formula_reduced": "YbCuPbSe3",
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{
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"structure_string": "Yb2 Ag1 Sn1\n1.0\n0.000000 3.737116 3.737116\n3.737116 0.000000 3.737116\n3.737116 3.737116 0.000000\nYb Ag Sn\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Yb\n0.750000 0.750000 0.750000 Yb\n0.500000 0.500000 0.500000 Ag\n0.000000 0.000000 0.000000 Sn\n",
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{
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"structure_string": "Li1 Os2 W1\n1.0\n-4.886946 5.190040 7.328371\n4.886946 -5.190040 7.328371\n4.886946 5.190040 -7.328371\nLi Os W\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Li\n0.000000 0.275279 0.275279 Os\n0.000000 0.724721 0.724721 Os\n0.000000 0.500000 0.500000 W\n",
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{
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{
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{
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{
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"updated_at": "2021-11-28T01:35:26.008000Z",
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},
{
"id": "mp-1221860",
"created_at": "2022-09-04T14:41:51.620957Z",
"structure_string": "Mn4 Si2 Ni4 Ge2\n1.0\n3.609009 0.000000 0.000000\n0.000000 5.922757 0.000000\n0.000000 0.000000 6.997122\nMn Si Ni Ge\n4 2 4 2\ndirect\n0.500000 0.464736 0.078961 Mn\n0.500000 0.964736 0.921039 Mn\n0.000000 0.528226 0.427369 Mn\n0.000000 0.028226 0.572631 Mn\n0.500000 0.742440 0.621791 Si\n0.500000 0.242440 0.378209 Si\n0.500000 0.360682 0.682103 Ni\n0.500000 0.860682 0.317897 Ni\n0.000000 0.647955 0.801208 Ni\n0.000000 0.147955 0.198792 Ni\n0.000000 0.255962 0.878140 Ge\n0.000000 0.755961 0.121860 Ge\n",
"nsites": 12,
"nelements": 4,
"elements": [
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"Si",
"Ni",
"Ge"
],
"chemical_system": "Ge-Mn-Ni-Si",
"density": 7.282931716972802,
"density_atomic": 0.08023242522743326,
"volume": 149.56546515930233,
"volume_molar": 7.505869033534954,
"formula_full": "Mn4 Si2 Ni4 Ge2",
"formula_reduced": "Mn2SiNi2Ge",
"formula_anonymous": "ABC2D2",
"energy": -84.33305083,
"energy_per_atom": -7.027754235833334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -84.33305083,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:35:26.644000Z",
"spacegroup": 26
},
{
"id": "mp-1120815",
"created_at": "2022-09-04T14:41:51.626255Z",
"structure_string": "Na1 Cr2 Bi1 O6\n1.0\n4.756842 -2.726645 0.000000\n4.756842 2.726645 0.000000\n3.193916 0.000000 4.456573\nNa Cr Bi O\n1 2 1 6\ndirect\n0.729397 0.729397 0.729397 Na\n0.989152 0.989152 0.989152 Cr\n0.491403 0.491403 0.491403 Cr\n0.212716 0.212716 0.212716 Bi\n0.672617 0.245873 0.830273 O\n0.245873 0.830273 0.672617 O\n0.830273 0.672617 0.245873 O\n0.168144 0.320184 0.774441 O\n0.774441 0.168144 0.320184 O\n0.320184 0.774441 0.168144 O\n",
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"nelements": 4,
"elements": [
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"Cr",
"Bi",
"O"
],
"chemical_system": "Bi-Cr-Na-O",
"density": 6.204589417220268,
"density_atomic": 0.08650110496355966,
"volume": 115.6054596552576,
"volume_molar": 6.961923506684624,
"formula_full": "Na1 Cr2 Bi1 O6",
"formula_reduced": "NaCr2BiO6",
"formula_anonymous": "ABC2D6",
"energy": -73.04059954,
"energy_per_atom": -7.304059954,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:35:37.131000Z",
"spacegroup": 146
}
]
}