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{
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{
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{
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{
"id": "mp-770773",
"created_at": "2022-09-04T14:46:12.109904Z",
"structure_string": "Rb8 S8 O28\n1.0\n7.741961 0.000000 0.000000\n0.000000 7.769937 0.000000\n0.000000 7.636587 13.248962\nRb S O\n8 8 28\ndirect\n0.225794 0.676973 0.130652 Rb\n0.876914 0.202190 0.156950 Rb\n0.376914 0.797810 0.343050 Rb\n0.725794 0.323027 0.369348 Rb\n0.274206 0.676973 0.630652 Rb\n0.623086 0.202190 0.656950 Rb\n0.123086 0.797810 0.843050 Rb\n0.774206 0.323027 0.869348 Rb\n0.326338 0.238995 0.079465 S\n0.724054 0.766907 0.112390 S\n0.224054 0.233093 0.387610 S\n0.826338 0.761005 0.420535 S\n0.173662 0.238995 0.579465 S\n0.775946 0.766907 0.612390 S\n0.275946 0.233093 0.887610 S\n0.673662 0.761005 0.920535 S\n0.598370 0.765054 0.023162 O\n0.216388 0.414912 0.041540 O\n0.819428 0.953188 0.063488 O\n0.486657 0.248954 0.125976 O\n0.230147 0.053437 0.137669 O\n0.834697 0.591053 0.151492 O\n0.591809 0.753114 0.183629 O\n0.091809 0.246886 0.316371 O\n0.730147 0.946563 0.362331 O\n0.986657 0.751046 0.374024 O\n0.334697 0.408947 0.348508 O\n0.319428 0.046812 0.436512 O\n0.716388 0.585088 0.458460 O\n0.098370 0.234946 0.476838 O\n0.901630 0.765054 0.523162 O\n0.283612 0.414912 0.541540 O\n0.680572 0.953188 0.563488 O\n0.665303 0.591053 0.651492 O\n0.013343 0.248954 0.625976 O\n0.269853 0.053437 0.637669 O\n0.908191 0.753114 0.683629 O\n0.408191 0.246886 0.816371 O\n0.165303 0.408947 0.848508 O\n0.769853 0.946563 0.862331 O\n0.513343 0.751046 0.874024 O\n0.180572 0.046812 0.936512 O\n0.783612 0.585088 0.958460 O\n0.401630 0.234946 0.976838 O\n",
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"formula_full": "Rb8 S8 O28",
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{
"id": "mp-1192107",
"created_at": "2022-09-04T14:46:12.110750Z",
"structure_string": "Ba8 Cu1 Si16\n1.0\n6.768699 0.000000 0.000000\n0.000000 9.157926 0.000000\n0.000000 0.097193 11.583843\nBa Cu Si\n8 1 16\ndirect\n0.500000 0.016509 0.696144 Ba\n0.000000 0.487255 0.193814 Ba\n0.000000 0.991029 0.303090 Ba\n0.500000 0.512748 0.808460 Ba\n0.500000 0.830819 0.085722 Ba\n0.000000 0.658357 0.593263 Ba\n0.000000 0.157961 0.905917 Ba\n0.500000 0.361560 0.416228 Ba\n0.500000 0.076909 0.272669 Cu\n0.500000 0.414487 0.094233 Si\n0.000000 0.085365 0.592976 Si\n0.000000 0.584865 0.908116 Si\n0.500000 0.906407 0.412741 Si\n0.500000 0.198631 0.967418 Si\n0.000000 0.298928 0.466588 Si\n0.000000 0.798392 0.032782 Si\n0.500000 0.697384 0.535948 Si\n0.302837 0.201590 0.139545 Si\n0.177546 0.305433 0.646617 Si\n0.822671 0.804759 0.852624 Si\n0.680346 0.691465 0.355609 Si\n0.177329 0.804759 0.852624 Si\n0.319654 0.691465 0.355609 Si\n0.697163 0.201590 0.139545 Si\n0.822454 0.305433 0.646617 Si\n",
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{
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"created_at": "2022-09-04T14:46:12.120609Z",
"structure_string": "Rb2 Ti6 O13\n1.0\n1.921675 8.076264 0.000000\n-1.921675 8.076264 0.000000\n0.000000 1.742049 9.073051\nRb Ti O\n2 6 13\ndirect\n0.543898 0.543898 0.253151 Rb\n0.456102 0.456102 0.746849 Rb\n0.885111 0.885111 0.093545 Ti\n0.114889 0.114889 0.906455 Ti\n0.825415 0.825415 0.436445 Ti\n0.174585 0.174585 0.563555 Ti\n0.766900 0.766900 0.778866 Ti\n0.233100 0.233100 0.221134 Ti\n0.000000 0.000000 0.000000 O\n0.761031 0.761031 0.237160 O\n0.238969 0.238969 0.762840 O\n0.916917 0.916917 0.287307 O\n0.083083 0.083083 0.712693 O\n0.703654 0.703654 0.572444 O\n0.296346 0.296346 0.427556 O\n0.861162 0.861162 0.612596 O\n0.138838 0.138838 0.387404 O\n0.642203 0.642203 0.891990 O\n0.357797 0.357797 0.108010 O\n0.832134 0.832134 0.913511 O\n0.167866 0.167866 0.086489 O\n",
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{
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"id": "mp-1209565",
"created_at": "2022-09-04T14:46:12.110698Z",
"structure_string": "Rb4 Sm8 Br20\n1.0\n7.308492 0.000000 0.000000\n0.000000 10.272541 0.000000\n0.000000 1.123580 14.126647\nRb Sm Br\n4 8 20\ndirect\n0.085108 0.498868 0.338828 Rb\n0.914892 0.501132 0.661172 Rb\n0.585108 0.501132 0.161172 Rb\n0.414892 0.498868 0.838828 Rb\n0.117624 0.990141 0.347410 Sm\n0.882376 0.009859 0.652590 Sm\n0.617624 0.009859 0.152590 Sm\n0.382376 0.990141 0.847410 Sm\n0.024719 0.170914 0.989411 Sm\n0.975281 0.829086 0.010589 Sm\n0.524719 0.829086 0.510589 Sm\n0.475281 0.170914 0.489411 Sm\n0.158600 0.582445 0.084883 Br\n0.841400 0.417555 0.915117 Br\n0.658600 0.417555 0.415117 Br\n0.341400 0.582445 0.584883 Br\n0.858494 0.231553 0.169942 Br\n0.141506 0.768447 0.830058 Br\n0.358494 0.768447 0.330058 Br\n0.641506 0.231553 0.669942 Br\n0.334179 0.220035 0.284413 Br\n0.665821 0.779965 0.715587 Br\n0.834179 0.779965 0.215587 Br\n0.165821 0.220035 0.784413 Br\n0.442374 0.192435 0.993145 Br\n0.557626 0.807565 0.006855 Br\n0.942374 0.807565 0.506855 Br\n0.057626 0.192435 0.493145 Br\n0.700696 0.024592 0.361111 Br\n0.299304 0.975408 0.638889 Br\n0.200696 0.975408 0.138889 Br\n0.799304 0.024592 0.861111 Br\n",
"nsites": 32,
"nelements": 3,
"elements": [
"Rb",
"Sm",
"Br"
],
"chemical_system": "Br-Rb-Sm",
"density": 4.920683150198326,
"density_atomic": 0.030172078297906774,
"volume": 1060.5832214819634,
"volume_molar": 19.959317023308245,
"formula_full": "Rb4 Sm8 Br20",
"formula_reduced": "RbSm2Br5",
"formula_anonymous": "AB2C5",
"energy": -137.06495454,
"energy_per_atom": -4.283279829375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -126.38495454,
"band_gap": 0.6343999999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0161561,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:27.059000Z",
"spacegroup": 14
},
{
"id": "mp-27007",
"created_at": "2022-09-04T14:46:12.133543Z",
"structure_string": "Li2 Fe4 P6 O20\n1.0\n8.701299 0.000000 0.000000\n0.000000 4.703667 0.000000\n0.000000 1.022392 9.040548\nLi Fe P O\n2 4 6 20\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.000000 0.000000 Li\n0.068576 0.033534 0.666217 Fe\n0.431424 0.033534 0.666217 Fe\n0.931424 0.966466 0.333783 Fe\n0.568576 0.966466 0.333783 Fe\n0.250000 0.331946 0.176719 P\n0.750000 0.398414 0.534715 P\n0.250000 0.601586 0.465285 P\n0.250000 0.458787 0.857640 P\n0.750000 0.668054 0.823281 P\n0.750000 0.541213 0.142360 P\n0.602981 0.716241 0.157083 O\n0.397019 0.283759 0.842917 O\n0.398315 0.163538 0.183689 O\n0.250000 0.564414 0.290113 O\n0.250000 0.550101 0.026663 O\n0.750000 0.449899 0.973337 O\n0.750000 0.248311 0.234476 O\n0.750000 0.696567 0.448557 O\n0.750000 0.435586 0.709887 O\n0.250000 0.303433 0.551443 O\n0.250000 0.751689 0.765524 O\n0.897019 0.716241 0.157083 O\n0.898315 0.836462 0.816311 O\n0.602069 0.228394 0.512701 O\n0.101685 0.163538 0.183689 O\n0.102981 0.283759 0.842917 O\n0.897931 0.228394 0.512701 O\n0.397931 0.771606 0.487299 O\n0.601685 0.836462 0.816311 O\n0.102069 0.771606 0.487299 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Fe",
"P",
"O"
],
"chemical_system": "Fe-Li-O-P",
"density": 3.3348522767158904,
"density_atomic": 0.08648375973756249,
"volume": 370.0116657405383,
"volume_molar": 6.963319793536223,
"formula_full": "Li2 Fe4 P6 O20",
"formula_reduced": "LiFe2P3O10",
"formula_anonymous": "AB2C3D10",
"energy": -248.49104955,
"energy_per_atom": -7.7653452984375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -225.72704955,
"band_gap": 3.1686,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 15.9999677,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:28.720000Z",
"spacegroup": 11
}
]
}