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{
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{
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"structure_string": "Li8 Sn4 B4 O16\n1.0\n5.120168 0.000000 0.000000\n0.000000 7.487392 0.000000\n0.000000 1.490511 10.162256\nLi Sn B O\n8 4 4 16\ndirect\n0.655667 0.907067 0.795773 Li\n0.844333 0.907067 0.295773 Li\n0.827281 0.805591 0.576178 Li\n0.672719 0.805591 0.076178 Li\n0.327281 0.194409 0.923822 Li\n0.172719 0.194409 0.423822 Li\n0.155667 0.092933 0.704227 Li\n0.344333 0.092933 0.204227 Li\n0.879613 0.503507 0.877231 Sn\n0.379613 0.496493 0.622769 Sn\n0.620387 0.503507 0.377231 Sn\n0.120387 0.496493 0.122769 Sn\n0.186040 0.836384 0.937701 B\n0.313960 0.836384 0.437701 B\n0.686040 0.163616 0.562299 B\n0.813960 0.163616 0.062299 B\n0.317586 0.965743 0.858596 O\n0.182414 0.965743 0.358596 O\n0.919424 0.800803 0.921036 O\n0.580576 0.800803 0.421036 O\n0.175607 0.727349 0.540605 O\n0.654177 0.618811 0.727920 O\n0.324393 0.727349 0.040605 O\n0.845823 0.618811 0.227920 O\n0.154177 0.381189 0.772080 O\n0.675607 0.272651 0.959395 O\n0.345823 0.381189 0.272080 O\n0.824393 0.272651 0.459395 O\n0.419424 0.199197 0.578964 O\n0.080576 0.199197 0.078964 O\n0.817586 0.034257 0.641404 O\n0.682414 0.034257 0.141404 O\n",
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{
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"structure_string": "Sr2 Sn2 P4 O16\n1.0\n5.595739 0.016839 -1.050113\n-1.485564 6.443788 -2.439849\n0.011268 -0.072669 9.287139\nSr Sn P O\n2 2 4 16\ndirect\n0.243610 0.763201 0.030653 Sr\n0.756390 0.236799 0.969347 Sr\n0.672046 0.824060 0.549458 Sn\n0.327954 0.175940 0.450542 Sn\n0.393097 0.430369 0.227715 P\n0.606903 0.569631 0.772285 P\n0.839353 0.033872 0.301809 P\n0.160647 0.966128 0.698191 P\n0.825840 0.561670 0.890501 O\n0.633862 0.474853 0.187013 O\n0.653204 0.790081 0.756579 O\n0.956281 0.097521 0.697204 O\n0.366138 0.525147 0.812987 O\n0.012974 0.745996 0.573848 O\n0.987026 0.254004 0.426152 O\n0.284215 0.991447 0.864223 O\n0.346796 0.209919 0.243421 O\n0.715785 0.008553 0.135777 O\n0.174160 0.438330 0.109499 O\n0.398035 0.591926 0.399911 O\n0.601965 0.408074 0.600089 O\n0.621339 0.963232 0.377342 O\n0.043719 0.902479 0.302796 O\n0.378661 0.036768 0.622658 O\n",
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{
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"created_at": "2022-09-04T14:44:07.522132Z",
"structure_string": "Li4 Co4 N4\n1.0\n9.963677 0.000000 0.000000\n0.000000 2.841391 0.000000\n0.000000 0.000000 4.223820\nLi Co N\n4 4 4\ndirect\n0.552858 0.250000 0.210233 Li\n0.052858 0.250000 0.289767 Li\n0.447142 0.750000 0.789767 Li\n0.947142 0.750000 0.710233 Li\n0.716151 0.250000 0.725401 Co\n0.216151 0.250000 0.774599 Co\n0.283849 0.750000 0.274599 Co\n0.783849 0.750000 0.225401 Co\n0.855819 0.250000 0.433356 N\n0.355819 0.250000 0.066644 N\n0.144181 0.750000 0.566644 N\n0.644181 0.750000 0.933356 N\n",
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{
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"created_at": "2022-09-04T14:44:07.319404Z",
"structure_string": "K4 Ni6 S8\n1.0\n0.000000 5.051327 13.135262\n2.878858 0.000000 13.135262\n2.878858 5.051327 0.000000\nK Ni S\n4 6 8\ndirect\n0.912823 0.930827 0.079026 K\n0.068455 0.087235 0.929497 K\n0.330763 0.322999 0.165764 K\n0.178138 0.166566 0.318095 K\n0.497520 0.500285 0.003904 Ni\n0.007105 0.994262 0.494401 Ni\n0.752095 0.746090 0.257540 Ni\n0.247200 0.250904 0.755635 Ni\n0.499718 0.503931 0.497604 Ni\n0.741112 0.760037 0.753282 Ni\n0.601301 0.286754 0.722409 S\n0.376087 0.731196 0.288221 S\n0.719633 0.391625 0.603487 S\n0.273715 0.616795 0.390306 S\n0.651412 0.961237 0.521543 S\n0.870311 0.523239 0.961400 S\n0.956702 0.653235 0.871290 S\n0.528568 0.864364 0.645641 S\n",
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{
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"structure_string": "Ge12 Rh8 Se12\n1.0\n6.144163 -6.132301 0.000000\n6.144163 6.132301 0.000000\n0.023701 0.000000 8.680742\nGe Rh Se\n12 8 12\ndirect\n0.849096 0.666087 0.002052 Ge\n0.002052 0.849096 0.666087 Ge\n0.666087 0.002052 0.849096 Ge\n0.150904 0.333913 0.997948 Ge\n0.997948 0.150904 0.333913 Ge\n0.333913 0.997948 0.150904 Ge\n0.652066 0.166040 0.501788 Ge\n0.501788 0.652066 0.166040 Ge\n0.166040 0.501788 0.652066 Ge\n0.347934 0.833960 0.498212 Ge\n0.498212 0.347934 0.833960 Ge\n0.833960 0.498212 0.347934 Ge\n0.751917 0.751917 0.751917 Rh\n0.248083 0.248083 0.248083 Rh\n0.248870 0.252536 0.749408 Rh\n0.749408 0.248870 0.252536 Rh\n0.252536 0.749408 0.248870 Rh\n0.751130 0.747464 0.250592 Rh\n0.250592 0.751130 0.747464 Rh\n0.747464 0.250592 0.751130 Rh\n0.000439 0.857813 0.352525 Se\n0.352525 0.000439 0.857813 Se\n0.857813 0.352525 0.000439 Se\n0.642513 0.853347 0.503147 Se\n0.503147 0.642513 0.853347 Se\n0.853347 0.503147 0.642513 Se\n0.357487 0.146653 0.496853 Se\n0.496853 0.357487 0.146653 Se\n0.146653 0.496853 0.357487 Se\n0.647475 0.999561 0.142187 Se\n0.142187 0.647475 0.999561 Se\n0.999561 0.142187 0.647475 Se\n",
"nsites": 32,
"nelements": 3,
"elements": [
"Ge",
"Rh",
"Se"
],
"chemical_system": "Ge-Rh-Se",
"density": 6.707826993653258,
"density_atomic": 0.048918929128903235,
"volume": 654.1435098809867,
"volume_molar": 12.310450917949229,
"formula_full": "Ge12 Rh8 Se12",
"formula_reduced": "Ge3Rh2Se3",
"formula_anonymous": "A2B3C3",
"energy": -178.09689201999998,
"energy_per_atom": -5.5655278756249995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -172.43289202,
"band_gap": 0.3303000000000002,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0004949,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:31.586000Z",
"spacegroup": 148
},
{
"id": "mp-1183059",
"created_at": "2022-09-04T14:44:10.220754Z",
"structure_string": "Ac3 Yb1\n1.0\n5.568566 0.000000 0.000000\n0.000000 5.568566 0.000000\n0.000000 0.000000 5.568566\nAc Yb\n3 1\ndirect\n0.000000 0.500000 0.500000 Ac\n0.500000 0.000000 0.500000 Ac\n0.500000 0.500000 0.000000 Ac\n0.000000 0.000000 0.000000 Yb\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Ac",
"Yb"
],
"chemical_system": "Ac-Yb",
"density": 8.212912486144987,
"density_atomic": 0.023164870525136407,
"volume": 172.6752582389599,
"volume_molar": 25.99686777210916,
"formula_full": "Ac3 Yb1",
"formula_reduced": "Ac3Yb",
"formula_anonymous": "AB3",
"energy": -13.78337294,
"energy_per_atom": -3.445843235,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -13.78337294,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0699805,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:27.840000Z",
"spacegroup": 221
}
]
}