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"structure_string": "K6 Sm2 As4 S16\n1.0\n9.618867 5.289721 0.000000\n-9.618867 5.289721 0.000000\n0.000000 4.198851 8.032273\nK Sm As S\n6 2 4 16\ndirect\n0.004675 0.995325 0.750000 K\n0.739310 0.260690 0.250000 K\n0.500000 0.500000 0.000000 K\n0.260690 0.739310 0.750000 K\n0.995325 0.004675 0.250000 K\n0.500000 0.500000 0.500000 K\n0.242841 0.757159 0.250000 Sm\n0.757159 0.242841 0.750000 Sm\n0.657166 0.905815 0.102811 As\n0.905815 0.657166 0.602811 As\n0.094185 0.342834 0.397189 As\n0.342834 0.094185 0.897189 As\n0.239498 0.266431 0.372018 S\n0.132927 0.842793 0.020831 S\n0.140581 0.496681 0.155567 S\n0.266431 0.239498 0.872018 S\n0.842793 0.132927 0.520831 S\n0.496681 0.140581 0.655567 S\n0.125434 0.470986 0.558019 S\n0.470986 0.125434 0.058019 S\n0.859419 0.503319 0.844433 S\n0.874566 0.529014 0.441981 S\n0.529014 0.874566 0.941981 S\n0.503319 0.859419 0.344433 S\n0.760502 0.733569 0.627982 S\n0.733569 0.760502 0.127982 S\n0.157207 0.867073 0.479169 S\n0.867073 0.157207 0.979169 S\n",
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"elements": [
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],
"chemical_system": "As-K-S-Sm",
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"density_atomic": 0.03425570333069633,
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"volume_molar": 17.579965303481583,
"formula_full": "K6 Sm2 As4 S16",
"formula_reduced": "K3Sm(AsS4)2",
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"updated_at": "2021-11-28T01:37:20.538000Z",
"spacegroup": 15
},
{
"id": "mp-1199679",
"created_at": "2022-09-04T14:46:07.447494Z",
"structure_string": "K4 Zr4 Ni2 H24 O12 F24\n1.0\n10.097893 0.000000 0.000000\n0.000000 6.687624 0.000000\n0.000000 5.389968 11.934079\nK Zr Ni H O F\n4 4 2 24 12 24\ndirect\n0.215774 0.390221 0.584730 K\n0.284226 0.390221 0.084730 K\n0.784226 0.609779 0.415270 K\n0.715774 0.609779 0.915270 K\n0.485507 0.187452 0.850372 Zr\n0.014493 0.187452 0.350372 Zr\n0.514493 0.812548 0.149628 Zr\n0.985507 0.812548 0.649628 Zr\n0.500000 0.000000 0.500000 Ni\n0.000000 0.000000 0.000000 Ni\n0.317102 0.266656 0.381560 H\n0.182898 0.266656 0.881560 H\n0.682898 0.733344 0.618440 H\n0.817102 0.733344 0.118440 H\n0.436847 0.412181 0.390257 H\n0.063153 0.412181 0.890257 H\n0.563153 0.587819 0.609743 H\n0.936847 0.587819 0.109743 H\n0.306888 0.919184 0.394117 H\n0.193112 0.919184 0.894117 H\n0.693112 0.080816 0.605883 H\n0.806888 0.080816 0.105883 H\n0.426397 0.761133 0.396426 H\n0.073603 0.761133 0.896426 H\n0.573603 0.238867 0.603574 H\n0.926397 0.238867 0.103574 H\n0.685467 0.202674 0.336500 H\n0.814533 0.202674 0.836500 H\n0.314533 0.797326 0.663500 H\n0.185467 0.797326 0.163500 H\n0.565247 0.120179 0.283226 H\n0.934753 0.120179 0.783226 H\n0.434753 0.879821 0.716774 H\n0.065247 0.879821 0.216774 H\n0.382377 0.280513 0.434419 O\n0.117623 0.280513 0.934419 O\n0.617623 0.719487 0.565581 O\n0.882377 0.719487 0.065581 O\n0.374145 0.817821 0.443113 O\n0.125855 0.817821 0.943113 O\n0.625855 0.182179 0.556887 O\n0.874145 0.182179 0.056887 O\n0.611035 0.097902 0.353610 O\n0.888965 0.097902 0.853610 O\n0.388965 0.902098 0.646390 O\n0.111035 0.902098 0.146390 O\n0.613696 0.042037 0.995821 F\n0.886304 0.042037 0.495821 F\n0.386304 0.957963 0.004179 F\n0.113696 0.957963 0.504179 F\n0.286065 0.159149 0.811713 F\n0.213935 0.159149 0.311713 F\n0.713935 0.840851 0.188287 F\n0.786065 0.840851 0.688287 F\n0.430040 0.425765 0.897637 F\n0.069960 0.425765 0.397637 F\n0.569960 0.574235 0.102363 F\n0.930040 0.574235 0.602363 F\n0.474706 0.360104 0.672459 F\n0.025294 0.360104 0.172459 F\n0.525294 0.639896 0.327541 F\n0.974706 0.639896 0.827541 F\n0.665627 0.345593 0.804588 F\n0.834373 0.345593 0.304588 F\n0.334373 0.654407 0.195412 F\n0.165627 0.654407 0.695412 F\n0.533498 0.921997 0.817738 F\n0.966502 0.921997 0.317738 F\n0.466502 0.078003 0.182262 F\n0.033498 0.078003 0.682262 F\n",
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"elements": [
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"H",
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],
"chemical_system": "F-H-K-Ni-O-Zr",
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"volume_molar": 6.93337009498454,
"formula_full": "K4 Zr4 Ni2 H24 O12 F24",
"formula_reduced": "K2Zr2NiH12(OF2)6",
"formula_anonymous": "AB2C2D6E12F12",
"energy": -404.08887118,
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"energy_uncorrected": -379.67487118,
"band_gap": 5.1419,
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"updated_at": "2021-11-28T01:37:21.896000Z",
"spacegroup": 14
}
]
}