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{
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{
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"structure_string": "K2 Li1 Tm1 Cl6\n1.0\n0.000000 5.160411 5.160411\n5.160411 0.000000 5.160411\n5.160411 5.160411 0.000000\nK Li Tm Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Tm\n0.748960 0.251040 0.251040 Cl\n0.251040 0.251040 0.748960 Cl\n0.251040 0.748960 0.748960 Cl\n0.251040 0.748960 0.251040 Cl\n0.748960 0.251040 0.748960 Cl\n0.748960 0.748960 0.251040 Cl\n",
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{
"id": "mp-1205442",
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"structure_string": "Zn2 Bi12 P4 O28 F4\n1.0\n2.819582 8.451715 0.000000\n-2.819582 8.451715 0.000000\n0.000000 5.994480 15.713496\nZn Bi P O F\n2 12 4 28 4\ndirect\n0.000000 0.000000 0.500000 Zn\n0.000000 0.000000 0.000000 Zn\n0.828634 0.772308 0.664329 Bi\n0.227692 0.171366 0.835671 Bi\n0.171366 0.227692 0.335671 Bi\n0.772308 0.828634 0.164329 Bi\n0.544049 0.574557 0.828174 Bi\n0.425443 0.455951 0.671826 Bi\n0.455951 0.425443 0.171826 Bi\n0.574557 0.544049 0.328174 Bi\n0.879287 0.896461 0.826748 Bi\n0.103539 0.120713 0.673252 Bi\n0.120713 0.103539 0.173252 Bi\n0.896461 0.879287 0.326748 Bi\n0.343649 0.359857 0.503558 P\n0.640143 0.656351 0.996442 P\n0.656351 0.640143 0.496442 P\n0.359857 0.343649 0.003558 P\n0.278419 0.721581 0.750000 O\n0.721581 0.278419 0.250000 O\n0.775901 0.224099 0.750000 O\n0.224099 0.775901 0.250000 O\n0.592576 0.074580 0.754148 O\n0.925420 0.407424 0.745852 O\n0.407424 0.925420 0.245852 O\n0.074580 0.592576 0.254148 O\n0.090924 0.571690 0.757404 O\n0.428310 0.909076 0.742596 O\n0.909076 0.428310 0.242596 O\n0.571690 0.090924 0.257404 O\n0.051449 0.829039 0.609661 O\n0.170961 0.948551 0.890339 O\n0.948551 0.170961 0.390339 O\n0.829039 0.051449 0.109661 O\n0.222037 0.601432 0.444291 O\n0.398568 0.777963 0.055709 O\n0.777963 0.398568 0.555709 O\n0.601432 0.222037 0.944291 O\n0.178371 0.391488 0.584307 O\n0.608512 0.821629 0.915693 O\n0.821629 0.608512 0.415693 O\n0.391488 0.178371 0.084307 O\n0.608035 0.180506 0.521278 O\n0.819494 0.391965 0.978722 O\n0.391965 0.819494 0.478722 O\n0.180506 0.608035 0.021278 O\n0.380509 0.215070 0.446285 F\n0.784930 0.619491 0.053715 F\n0.619491 0.784930 0.553715 F\n0.215070 0.380509 0.946285 F\n",
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{
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{
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"structure_string": "Rb2 Li14 Si4 O16\n1.0\n3.204797 7.879133 0.000000\n-3.204797 7.879133 0.000000\n0.000000 0.070690 7.828949\nRb Li Si O\n2 14 4 16\ndirect\n0.244826 0.244826 0.530473 Rb\n0.755174 0.755174 0.469527 Rb\n0.678605 0.187267 0.631394 Li\n0.812733 0.321395 0.368606 Li\n0.187267 0.678605 0.631394 Li\n0.932263 0.932263 0.286973 Li\n0.073043 0.557369 0.129572 Li\n0.321395 0.812733 0.368606 Li\n0.067737 0.067737 0.713027 Li\n0.500000 0.500000 0.000000 Li\n0.557369 0.073043 0.129572 Li\n0.642324 0.642324 0.135438 Li\n0.442631 0.926957 0.870428 Li\n0.926957 0.442631 0.870428 Li\n0.357676 0.357676 0.864562 Li\n0.000000 0.000000 0.000000 Li\n0.429362 0.429362 0.292714 Si\n0.570638 0.570638 0.707286 Si\n0.853424 0.853424 0.859983 Si\n0.146576 0.146576 0.140017 Si\n0.872218 0.872218 0.068304 O\n0.381301 0.815093 0.606293 O\n0.947848 0.947848 0.763532 O\n0.467474 0.467474 0.749851 O\n0.979204 0.413661 0.193788 O\n0.615956 0.615956 0.897894 O\n0.052152 0.052152 0.236468 O\n0.127782 0.127782 0.931696 O\n0.586339 0.020796 0.806212 O\n0.184907 0.618699 0.393707 O\n0.384044 0.384044 0.102106 O\n0.618699 0.184907 0.393707 O\n0.815093 0.381301 0.606293 O\n0.020796 0.586339 0.806212 O\n0.413661 0.979204 0.193788 O\n0.532526 0.532526 0.250149 O\n",
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"energy": -36.10953387,
"energy_per_atom": -4.51369173375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -36.10953387,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.03e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:53.433000Z",
"spacegroup": 2
},
{
"id": "mp-1224513",
"created_at": "2022-09-04T14:45:12.665135Z",
"structure_string": "K4 Pt2 I10 O4\n1.0\n4.760940 -6.588786 0.000000\n4.760940 6.588786 0.000000\n0.000000 0.000000 11.671975\nK Pt I O\n4 2 10 4\ndirect\n0.531834 0.934179 0.259680 K\n0.065821 0.468166 0.759680 K\n0.468166 0.065821 0.759680 K\n0.934179 0.531834 0.259680 K\n0.998761 0.998761 0.533065 Pt\n0.001239 0.001239 0.033065 Pt\n0.202614 0.797939 0.517157 I\n0.202061 0.797386 0.017157 I\n0.797939 0.202614 0.517157 I\n0.797386 0.202061 0.017157 I\n0.282446 0.282446 0.538693 I\n0.716327 0.716327 0.526903 I\n0.283673 0.283673 0.026903 I\n0.717554 0.717554 0.038693 I\n0.011318 0.011318 0.282997 I\n0.988682 0.988682 0.782997 I\n0.726059 0.238445 0.167734 O\n0.761555 0.273941 0.667734 O\n0.273941 0.761555 0.667734 O\n0.238445 0.726059 0.167734 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"K",
"Pt",
"I",
"O"
],
"chemical_system": "I-K-O-Pt",
"density": 4.262288945890724,
"density_atomic": 0.027312253888457122,
"volume": 732.2720446902599,
"volume_molar": 22.04922663868878,
"formula_full": "K4 Pt2 I10 O4",
"formula_reduced": "K2PtI5O2",
"formula_anonymous": "AB2C2D5",
"energy": -66.18274969,
"energy_per_atom": -3.3091374845,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -63.43474969,
"band_gap": 0.6909000000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0061249,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:51Z",
"spacegroup": 36
}
]
}