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{
"id": "mp-998435",
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"structure_string": "Cs4 Sc4 Br12\n1.0\n4.039991 0.000000 0.000000\n0.000000 9.890683 0.000000\n0.000000 0.000000 16.901080\nCs Sc Br\n4 4 12\ndirect\n0.250000 0.062641 0.169911 Cs\n0.750000 0.937359 0.830089 Cs\n0.250000 0.562641 0.330089 Cs\n0.750000 0.437359 0.669911 Cs\n0.750000 0.127743 0.452431 Sc\n0.250000 0.872257 0.547569 Sc\n0.750000 0.627743 0.047569 Sc\n0.250000 0.372257 0.952431 Sc\n0.250000 0.308435 0.499481 Br\n0.750000 0.691565 0.500519 Br\n0.250000 0.808435 0.000519 Br\n0.750000 0.191565 0.999481 Br\n0.750000 0.037493 0.605162 Br\n0.250000 0.962507 0.394838 Br\n0.750000 0.537493 0.894838 Br\n0.250000 0.462507 0.105162 Br\n0.750000 0.256576 0.308605 Br\n0.250000 0.743424 0.691395 Br\n0.750000 0.756576 0.191395 Br\n0.250000 0.243424 0.808605 Br\n",
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{
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{
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"structure_string": "Ca1 Tc1 O3\n1.0\n3.927172 -0.000288 0.009256\n0.002670 3.938667 0.017993\n-0.000711 -0.001440 3.948519\nCa Tc O\n1 1 3\ndirect\n0.002847 0.001653 0.004918 Ca\n0.499722 0.513201 0.501788 Tc\n0.999539 0.516587 0.502956 O\n0.497651 0.013713 0.498733 O\n0.500239 0.514844 0.001604 O\n",
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{
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"structure_string": "Cs4 In4 I12\n1.0\n10.934008 0.000000 0.000000\n-2.048891 10.882435 0.000000\n-4.033471 -1.497415 10.527876\nCs In I\n4 4 12\ndirect\n0.731450 0.897014 0.066237 Cs\n0.268550 0.102986 0.933763 Cs\n0.746432 0.373805 0.754611 Cs\n0.253568 0.626195 0.245389 Cs\n0.742042 0.799886 0.611106 In\n0.768512 0.423726 0.231653 In\n0.257958 0.200114 0.388894 In\n0.231488 0.576274 0.768347 In\n0.541173 0.658908 0.674331 I\n0.069195 0.337341 0.393966 I\n0.458827 0.341092 0.325669 I\n0.930805 0.662659 0.606034 I\n0.128546 0.393978 0.924628 I\n0.380180 0.131913 0.624646 I\n0.871454 0.606022 0.075372 I\n0.619820 0.868087 0.375354 I\n0.864571 0.011258 0.789954 I\n0.643151 0.211798 0.005474 I\n0.135429 0.988742 0.210046 I\n0.356849 0.788202 0.994526 I\n",
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{
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"created_at": "2022-09-04T14:39:25.563751Z",
"structure_string": "Ni2 Ag2 F6\n1.0\n1.524429 -5.464491 0.000000\n1.524429 5.464491 0.000000\n0.000000 0.000000 7.633911\nNi Ag F\n2 2 6\ndirect\n0.000000 0.000000 0.500000 Ni\n0.000000 0.000000 0.000000 Ni\n0.745499 0.254501 0.750000 Ag\n0.254501 0.745499 0.250000 Ag\n0.620285 0.379715 0.452018 F\n0.379715 0.620285 0.952018 F\n0.620285 0.379715 0.047982 F\n0.379715 0.620285 0.547982 F\n0.060708 0.939292 0.750000 F\n0.939292 0.060708 0.250000 F\n",
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"created_at": "2022-09-04T14:42:24.566142Z",
"structure_string": "Cs4 Ca4 I12\n1.0\n4.763883 0.000000 0.000000\n0.000000 10.802144 0.000000\n0.000000 0.000000 18.118847\nCs Ca I\n4 4 12\ndirect\n0.750000 0.571467 0.175242 Cs\n0.250000 0.428533 0.824758 Cs\n0.750000 0.071467 0.324758 Cs\n0.250000 0.928533 0.675242 Cs\n0.250000 0.662583 0.444131 Ca\n0.750000 0.337417 0.555869 Ca\n0.250000 0.162583 0.055869 Ca\n0.750000 0.837417 0.944131 Ca\n0.750000 0.829188 0.503422 I\n0.250000 0.170812 0.496578 I\n0.750000 0.329188 0.996578 I\n0.250000 0.670812 0.003422 I\n0.250000 0.524087 0.600539 I\n0.750000 0.475913 0.399461 I\n0.250000 0.024087 0.899461 I\n0.750000 0.975913 0.100539 I\n0.250000 0.785254 0.291476 I\n0.750000 0.214746 0.708524 I\n0.250000 0.285254 0.208524 I\n0.750000 0.714746 0.791476 I\n",
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"id": "mp-998419",
"created_at": "2022-09-04T14:43:38.749504Z",
"structure_string": "Ba4 Hf4 S12\n1.0\n3.883518 0.000000 0.000000\n0.000000 8.803535 0.000000\n0.000000 0.000000 14.515039\nBa Hf S\n4 4 12\ndirect\n0.750000 0.564254 0.675274 Ba\n0.250000 0.435746 0.324726 Ba\n0.750000 0.064254 0.824726 Ba\n0.250000 0.935746 0.175274 Ba\n0.250000 0.663423 0.942374 Hf\n0.750000 0.336577 0.057626 Hf\n0.250000 0.163423 0.557626 Hf\n0.750000 0.836577 0.442374 Hf\n0.750000 0.826101 0.005229 S\n0.250000 0.173899 0.994771 S\n0.750000 0.326101 0.494771 S\n0.250000 0.673899 0.505229 S\n0.250000 0.520439 0.101729 S\n0.750000 0.479561 0.898271 S\n0.250000 0.020439 0.398271 S\n0.750000 0.979561 0.601729 S\n0.250000 0.781613 0.790519 S\n0.750000 0.218387 0.209481 S\n0.250000 0.281613 0.709481 S\n0.750000 0.718387 0.290519 S\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Ba",
"Hf",
"S"
],
"chemical_system": "Ba-Hf-S",
"density": 5.514654763774347,
"density_atomic": 0.04030225726645139,
"volume": 496.25011988220575,
"volume_molar": 14.94244037048759,
"formula_full": "Ba4 Hf4 S12",
"formula_reduced": "BaHfS3",
"formula_anonymous": "ABC3",
"energy": -139.79886019,
"energy_per_atom": -6.9899430095,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -133.76286019,
"band_gap": 0.8664999999999998,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0038439,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:14.808000Z",
"spacegroup": 62
}
]
}