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{
"id": "mp-1106135",
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{
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{
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"structure_string": "K8 N3 O1\n1.0\n6.738111 0.000000 0.000000\n0.000000 6.738111 0.000000\n0.000000 0.000000 6.738111\nK N O\n8 3 1\ndirect\n0.256773 0.743227 0.256773 K\n0.743227 0.256773 0.256773 K\n0.743227 0.743227 0.743227 K\n0.256773 0.256773 0.743227 K\n0.256773 0.743227 0.743227 K\n0.743227 0.256773 0.743227 K\n0.743227 0.743227 0.256773 K\n0.256773 0.256773 0.256773 K\n0.000000 0.500000 0.000000 N\n0.500000 0.000000 0.000000 N\n0.000000 0.000000 0.500000 N\n0.500000 0.500000 0.500000 O\n",
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{
"id": "mp-683899",
"created_at": "2022-09-04T14:42:25.198503Z",
"structure_string": "Cu8 P32 Se12 Br8\n1.0\n8.954784 0.000000 0.000000\n0.000000 12.246281 0.000000\n0.000000 0.000000 13.948535\nCu P Se Br\n8 32 12 8\ndirect\n0.794023 0.074967 0.250000 Cu\n0.011412 0.627024 0.750000 Cu\n0.794023 0.425033 0.750000 Cu\n0.988588 0.127024 0.750000 Cu\n0.011412 0.872976 0.250000 Cu\n0.988588 0.372976 0.250000 Cu\n0.205977 0.925033 0.750000 Cu\n0.205977 0.574967 0.250000 Cu\n0.090006 0.695334 0.609021 P\n0.909994 0.195334 0.609021 P\n0.253012 0.662376 0.111794 P\n0.201689 0.567388 0.522528 P\n0.526410 0.258239 0.579111 P\n0.201689 0.932612 0.022528 P\n0.526410 0.258239 0.920889 P\n0.473590 0.758239 0.920889 P\n0.526410 0.241761 0.420889 P\n0.253012 0.662376 0.388206 P\n0.909994 0.304666 0.390979 P\n0.473590 0.741761 0.420889 P\n0.746988 0.337624 0.611794 P\n0.909994 0.195334 0.890979 P\n0.798311 0.067388 0.977472 P\n0.798311 0.432612 0.022528 P\n0.746988 0.162376 0.111794 P\n0.473590 0.758239 0.579111 P\n0.090006 0.804666 0.390979 P\n0.473590 0.741761 0.079111 P\n0.746988 0.337624 0.888206 P\n0.526410 0.241761 0.079111 P\n0.090006 0.804666 0.109021 P\n0.909994 0.304666 0.109021 P\n0.201689 0.932612 0.477472 P\n0.798311 0.067388 0.522528 P\n0.253012 0.837624 0.611794 P\n0.253012 0.837624 0.888206 P\n0.201689 0.567388 0.977472 P\n0.746988 0.162376 0.388206 P\n0.090006 0.695334 0.890979 P\n0.798311 0.432612 0.477472 P\n0.419696 0.920928 0.390330 Se\n0.914794 0.750000 0.500000 Se\n0.580304 0.420928 0.109670 Se\n0.914794 0.750000 0.000000 Se\n0.580304 0.079072 0.609670 Se\n0.419696 0.579072 0.609670 Se\n0.419696 0.579072 0.890330 Se\n0.580304 0.420928 0.390330 Se\n0.085206 0.250000 0.500000 Se\n0.419696 0.920928 0.109670 Se\n0.580304 0.079072 0.890330 Se\n0.085206 0.250000 0.000000 Se\n0.267458 0.377876 0.250000 Br\n0.921288 0.928616 0.750000 Br\n0.921288 0.571384 0.250000 Br\n0.078712 0.428616 0.750000 Br\n0.078712 0.071384 0.250000 Br\n0.732542 0.622124 0.750000 Br\n0.732542 0.877876 0.250000 Br\n0.267458 0.122124 0.750000 Br\n",
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"elements": [
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],
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"density": 3.350399108563484,
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"volume": 1529.6354201546437,
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"formula_full": "Cu8 P32 Se12 Br8",
"formula_reduced": "Cu2P8Se3Br2",
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"updated_at": "2021-11-28T01:35:47.174000Z",
"spacegroup": 57
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{
"id": "mp-1246865",
"created_at": "2022-09-04T14:45:16.257283Z",
"structure_string": "Sn2 Pb4 N4\n1.0\n2.481835 -5.189001 0.000000\n3.910088 5.058163 0.000000\n0.000000 0.000000 7.762391\nSn Pb N\n2 4 4\ndirect\n0.250000 0.500000 0.296084 Sn\n0.750000 0.500000 0.703916 Sn\n0.403961 0.807921 0.829827 Pb\n0.596039 0.192079 0.170173 Pb\n0.096039 0.192079 0.829827 Pb\n0.903961 0.807921 0.170173 Pb\n0.394396 0.788790 0.125362 N\n0.605604 0.211210 0.874638 N\n0.105604 0.211210 0.125362 N\n0.894396 0.788790 0.874638 N\n",
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"volume": 254.94002528369595,
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"formula_full": "Sn2 Pb4 N4",
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{
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"created_at": "2022-09-04T14:40:30.318659Z",
"structure_string": "Ho10 Sb2 Pt4\n1.0\n-3.859222 3.859222 6.846998\n3.859222 -3.859222 6.846998\n3.859222 3.859222 -6.846998\nHo Sb Pt\n10 2 4\ndirect\n0.000000 0.000000 0.000000 Ho\n0.500000 0.500000 0.000000 Ho\n0.796392 0.296392 0.816381 Ho\n0.203608 0.703608 0.183619 Ho\n0.480010 0.980010 0.183619 Ho\n0.296392 0.480010 0.500000 Ho\n0.019990 0.203608 0.500000 Ho\n0.519990 0.019990 0.816381 Ho\n0.703608 0.519990 0.500000 Ho\n0.980010 0.796392 0.500000 Ho\n0.250000 0.250000 0.000000 Sb\n0.750000 0.750000 0.000000 Sb\n0.137239 0.637239 0.774479 Pt\n0.862761 0.362761 0.225521 Pt\n0.637239 0.862761 0.500000 Pt\n0.362761 0.137239 0.500000 Pt\n",
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{
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{
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"structure_string": "Rb1 Cr1 Se2\n1.0\n-1.945098 -3.369008 0.000000\n1.945098 -3.369008 0.000000\n0.000000 -2.246006 7.781015\nRb Cr Se\n1 1 2\ndirect\n0.834514 0.834514 0.496459 Rb\n0.001958 0.001958 0.994125 Cr\n0.612337 0.612337 0.162988 Se\n0.391190 0.391190 0.826428 Se\n",
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{
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{
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{
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{
"id": "mp-1100344",
"created_at": "2022-09-04T14:42:11.130638Z",
"structure_string": "Ca8 Sn8 S24\n1.0\n3.402882 -5.893965 0.000000\n3.402882 5.893965 0.000000\n0.000000 0.000000 25.424554\nCa Sn S\n8 8 24\ndirect\n0.000000 0.000000 0.500000 Ca\n0.000000 0.000000 0.000000 Ca\n0.000000 0.000000 0.250000 Ca\n0.000000 0.000000 0.750000 Ca\n0.333333 0.666667 0.413736 Ca\n0.666667 0.333333 0.586264 Ca\n0.666667 0.333333 0.913736 Ca\n0.333333 0.666667 0.086264 Ca\n0.333333 0.666667 0.933594 Sn\n0.666667 0.333333 0.066406 Sn\n0.666667 0.333333 0.433594 Sn\n0.333333 0.666667 0.566406 Sn\n0.333333 0.666667 0.811391 Sn\n0.666667 0.333333 0.188609 Sn\n0.666667 0.333333 0.311391 Sn\n0.333333 0.666667 0.688609 Sn\n0.500000 0.500000 0.500000 S\n0.500000 0.000000 0.500000 S\n0.000000 0.500000 0.500000 S\n0.500000 0.500000 0.000000 S\n0.500000 0.000000 0.000000 S\n0.000000 0.500000 0.000000 S\n0.497754 0.502246 0.250000 S\n0.497754 0.995507 0.250000 S\n0.004493 0.502246 0.250000 S\n0.502246 0.497754 0.750000 S\n0.502246 0.004493 0.750000 S\n0.995507 0.497754 0.750000 S\n0.838363 0.161637 0.377270 S\n0.838363 0.676726 0.377270 S\n0.323274 0.161637 0.377270 S\n0.161637 0.838363 0.622730 S\n0.161637 0.323274 0.622730 S\n0.676726 0.838363 0.622730 S\n0.161637 0.838363 0.877270 S\n0.161637 0.323274 0.877270 S\n0.676726 0.838363 0.877270 S\n0.838363 0.161637 0.122730 S\n0.838363 0.676726 0.122730 S\n0.323274 0.161637 0.122730 S\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Ca",
"Sn",
"S"
],
"chemical_system": "Ca-S-Sn",
"density": 3.3213338366731877,
"density_atomic": 0.03922132040627981,
"volume": 1019.8534772836334,
"volume_molar": 15.354252986943756,
"formula_full": "Ca8 Sn8 S24",
"formula_reduced": "CaSnS3",
"formula_anonymous": "ABC3",
"energy": -187.84499868,
"energy_per_atom": -4.696124967,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -175.77299868,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0152094,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:40.746000Z",
"spacegroup": 194
}
]
}