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{
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{
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{
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{
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"structure_string": "Co4 Sn4 P8 O32\n1.0\n-0.028427 0.002365 4.975615\n10.084660 6.023818 -0.050473\n-10.092679 6.036931 0.056323\nCo Sn P O\n4 4 8 32\ndirect\n0.941527 0.764771 0.487227 Co\n0.059075 0.235427 0.512866 Co\n0.943378 0.262223 0.987868 Co\n0.058008 0.735834 0.013922 Co\n0.457577 0.486251 0.264190 Sn\n0.457815 0.986779 0.763729 Sn\n0.542212 0.514186 0.735949 Sn\n0.543117 0.013195 0.235750 Sn\n0.407330 0.172649 0.077191 P\n0.410601 0.672828 0.576587 P\n0.591065 0.827217 0.922965 P\n0.589249 0.327217 0.423293 P\n0.897592 0.577234 0.172283 P\n0.898022 0.078256 0.672282 P\n0.101849 0.422679 0.827981 P\n0.103189 0.921862 0.327455 P\n0.674584 0.399365 0.346869 O\n0.674432 0.901450 0.848277 O\n0.324958 0.600655 0.652912 O\n0.323596 0.098671 0.151858 O\n0.708393 0.181026 0.067667 O\n0.712456 0.679870 0.566951 O\n0.290163 0.818653 0.932743 O\n0.287345 0.320173 0.432900 O\n0.202465 0.563901 0.186976 O\n0.202933 0.064520 0.686184 O\n0.797518 0.436691 0.812910 O\n0.798439 0.935520 0.313232 O\n0.144978 0.350098 0.902580 O\n0.152899 0.848681 0.401162 O\n0.851364 0.650093 0.098129 O\n0.848024 0.151033 0.598200 O\n0.264196 0.106727 0.940648 O\n0.265190 0.605688 0.441038 O\n0.264540 0.309299 0.143050 O\n0.269460 0.809939 0.641090 O\n0.735269 0.691043 0.856853 O\n0.730486 0.190137 0.358518 O\n0.736014 0.893713 0.059036 O\n0.734377 0.394286 0.558795 O\n0.749896 0.440460 0.111936 O\n0.749723 0.941113 0.611353 O\n0.747343 0.639282 0.308566 O\n0.749650 0.139075 0.808935 O\n0.252913 0.360733 0.691859 O\n0.252221 0.861032 0.190625 O\n0.251050 0.559539 0.888247 O\n0.251518 0.058925 0.388362 O\n",
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{
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{
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{
"id": "mp-1219021",
"created_at": "2022-09-04T14:42:56.408753Z",
"structure_string": "Sn14 Ir4 Os2\n1.0\n0.000000 6.709098 6.714711\n4.761242 0.000000 6.714711\n4.761242 6.709098 0.000000\nSn Ir Os\n14 4 2\ndirect\n0.674376 0.325624 0.997905 Sn\n0.000096 0.999904 0.327748 Sn\n0.325715 0.002052 0.672297 Sn\n0.997948 0.674285 0.000064 Sn\n0.327748 0.672252 0.000096 Sn\n0.997905 0.002095 0.674376 Sn\n0.672297 0.999936 0.325715 Sn\n0.000064 0.327703 0.997948 Sn\n0.249206 0.498106 0.501894 Sn\n0.501739 0.249186 0.750814 Sn\n0.752033 0.747967 0.752033 Sn\n0.501894 0.750794 0.249206 Sn\n0.750814 0.498261 0.501739 Sn\n0.252033 0.247967 0.252033 Sn\n0.656136 0.343864 0.343479 Ir\n0.341586 0.000123 0.999877 Ir\n0.999877 0.658414 0.341586 Ir\n0.343479 0.656521 0.656136 Ir\n0.655284 0.000231 0.999769 Os\n0.999769 0.344716 0.655284 Os\n",
"nsites": 20,
"nelements": 3,
"elements": [
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],
"chemical_system": "Ir-Os-Sn",
"density": 10.882022859539385,
"density_atomic": 0.04662171905085584,
"volume": 428.9846107601401,
"volume_molar": 12.917028549356871,
"formula_full": "Sn14 Ir4 Os2",
"formula_reduced": "Sn7Ir2Os",
"formula_anonymous": "AB2C7",
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"energy_uncorrected": -117.88342102,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:36:03.138000Z",
"spacegroup": 42
},
{
"id": "mp-867308",
"created_at": "2022-09-04T14:42:56.410889Z",
"structure_string": "In1 Cu1 Pd2\n1.0\n0.000000 3.161692 3.161692\n3.161692 0.000000 3.161692\n3.161692 3.161692 0.000000\nIn Cu Pd\n1 1 2\ndirect\n0.000000 0.000000 0.000000 In\n0.500000 0.500000 0.500000 Cu\n0.250000 0.250000 0.250000 Pd\n0.750000 0.750000 0.750000 Pd\n",
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"elements": [
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],
"chemical_system": "Cu-In-Pd",
"density": 10.276937314676603,
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"volume": 63.21042010078937,
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"formula_full": "In1 Cu1 Pd2",
"formula_reduced": "InCuPd2",
"formula_anonymous": "ABC2",
"energy": -18.75099439,
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"updated_at": "2021-11-28T01:35:56.338000Z",
"spacegroup": 225
},
{
"id": "mp-1645697",
"created_at": "2022-09-04T14:42:56.417780Z",
"structure_string": "Li8 Ti2 Co10 O24\n1.0\n-2.479995 4.310252 -0.166474\n-0.765037 -1.183230 19.994078\n4.945657 0.008366 -0.188787\nLi Ti Co O\n8 2 10 24\ndirect\n0.581997 0.373033 0.238581 Li\n0.572290 0.874178 0.229037 Li\n0.763169 0.127268 0.416303 Li\n0.772514 0.626053 0.434721 Li\n0.222851 0.369753 0.579571 Li\n0.224466 0.870928 0.576326 Li\n0.418175 0.129790 0.766703 Li\n0.417750 0.628682 0.774781 Li\n0.994617 0.000474 0.003728 Ti\n0.992076 0.499632 0.006138 Ti\n0.834079 0.749922 0.168635 Co\n0.158227 0.249826 0.837309 Co\n0.161991 0.750053 0.834415 Co\n0.678580 0.000553 0.326549 Co\n0.676100 0.499729 0.327769 Co\n0.491191 0.249870 0.502826 Co\n0.494351 0.750128 0.503463 Co\n0.823548 0.249852 0.169260 Co\n0.344754 0.000365 0.660407 Co\n0.342895 0.499647 0.662349 Co\n0.202865 0.299623 0.218538 O\n0.200261 0.799580 0.204718 O\n0.778565 0.200029 0.788465 O\n0.794526 0.700810 0.798268 O\n0.384925 0.052624 0.369124 O\n0.384097 0.551890 0.371158 O\n0.635779 0.447078 0.618643 O\n0.638029 0.947669 0.616826 O\n0.725623 0.058452 0.051512 O\n0.724898 0.558103 0.054426 O\n0.951897 0.441969 0.279004 O\n0.954507 0.942803 0.278635 O\n0.040161 0.051374 0.683291 O\n0.038172 0.550151 0.685529 O\n0.319654 0.448976 0.963210 O\n0.321853 0.949834 0.962311 O\n0.475162 0.198012 0.129697 O\n0.469822 0.700240 0.131548 O\n0.119813 0.198292 0.485122 O\n0.135260 0.693887 0.506271 O\n0.862422 0.301441 0.521730 O\n0.876329 0.801553 0.529419 O\n0.505476 0.301782 0.876055 O\n0.494287 0.804088 0.857632 O\n",
"nsites": 44,
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"elements": [
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"Co",
"O"
],
"chemical_system": "Co-Li-O-Ti",
"density": 4.399289334536677,
"density_atomic": 0.10365635259247696,
"volume": 424.4795316403345,
"volume_molar": 5.80971702108402,
"formula_full": "Li8 Ti2 Co10 O24",
"formula_reduced": "Li4TiCo5O12",
"formula_anonymous": "AB4C5D12",
"energy": -302.48473323,
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"updated_at": "2021-11-28T01:35:59.675000Z",
"spacegroup": 5
}
]
}