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{
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{
"id": "mp-1207057",
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{
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"structure_string": "Si4 Pb16 Br16 O16\n1.0\n16.501100 0.000000 0.000000\n0.000000 8.575205 0.000000\n0.000000 0.341787 9.188328\nSi Pb Br O\n4 16 16 16\ndirect\n0.149435 0.142323 0.369148 Si\n0.350565 0.642323 0.369148 Si\n0.649435 0.357677 0.630852 Si\n0.850565 0.857677 0.630852 Si\n0.256416 0.421174 0.119555 Pb\n0.743584 0.578826 0.880445 Pb\n0.296707 0.985796 0.559709 Pb\n0.203293 0.485796 0.559709 Pb\n0.703293 0.014204 0.440291 Pb\n0.243584 0.921174 0.119555 Pb\n0.517057 0.197332 0.832316 Pb\n0.034731 0.142716 0.650489 Pb\n0.534731 0.357284 0.349511 Pb\n0.965269 0.857284 0.349511 Pb\n0.017057 0.302668 0.167684 Pb\n0.796707 0.514204 0.440291 Pb\n0.465269 0.642716 0.650489 Pb\n0.756416 0.078826 0.880445 Pb\n0.982943 0.697332 0.832316 Pb\n0.482943 0.802668 0.167684 Pb\n0.152228 0.866448 0.724685 Br\n0.888289 0.615999 0.128557 Br\n0.611711 0.115999 0.128557 Br\n0.652228 0.633552 0.275315 Br\n0.377722 0.161090 0.178920 Br\n0.111711 0.384001 0.871443 Br\n0.877722 0.338910 0.821080 Br\n0.847772 0.133552 0.275315 Br\n0.622278 0.838910 0.821080 Br\n0.122278 0.661090 0.178920 Br\n0.388289 0.884001 0.871443 Br\n0.000000 0.000000 0.000000 Br\n0.347772 0.366448 0.724685 Br\n0.500000 0.500000 0.000000 Br\n0.000000 0.500000 0.500000 Br\n0.500000 0.000000 0.500000 Br\n0.842229 0.741614 0.778167 O\n0.291408 0.489039 0.354203 O\n0.657771 0.241614 0.778167 O\n0.708592 0.510961 0.645797 O\n0.172490 0.223942 0.523185 O\n0.327510 0.723942 0.523185 O\n0.949035 0.898898 0.621752 O\n0.449035 0.601102 0.378248 O\n0.791408 0.010961 0.645797 O\n0.208592 0.989039 0.354203 O\n0.550965 0.398898 0.621752 O\n0.672490 0.276058 0.476815 O\n0.157771 0.258386 0.221833 O\n0.827510 0.776058 0.476815 O\n0.050965 0.101102 0.378248 O\n0.342229 0.758386 0.221833 O\n",
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"formula_full": "Si4 Pb16 Br16 O16",
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"spacegroup": 14
},
{
"id": "mp-1205276",
"created_at": "2022-09-04T14:41:49.384142Z",
"structure_string": "Ru4 N24 Cl12 O8\n1.0\n7.600382 0.000000 0.000000\n0.000000 11.419559 0.000000\n0.000000 0.000000 13.827968\nRu N Cl O\n4 24 12 8\ndirect\n0.030512 0.429765 0.319581 Ru\n0.530512 0.570235 0.680419 Ru\n0.530512 0.929765 0.180419 Ru\n0.030512 0.070235 0.819581 Ru\n0.553619 0.321483 0.404171 N\n0.053619 0.678517 0.595829 N\n0.053619 0.821483 0.095829 N\n0.553619 0.178517 0.904171 N\n0.018310 0.547512 0.140702 N\n0.518310 0.452488 0.859298 N\n0.518310 0.047512 0.359298 N\n0.018310 0.952488 0.640702 N\n0.468559 0.383454 0.127385 N\n0.968559 0.616546 0.872615 N\n0.968559 0.883454 0.372615 N\n0.468559 0.116546 0.627385 N\n0.017873 0.310072 0.414672 N\n0.517873 0.689928 0.585328 N\n0.517873 0.810072 0.085328 N\n0.017873 0.189928 0.914672 N\n0.383599 0.328847 0.175134 N\n0.883599 0.671153 0.824866 N\n0.883599 0.828847 0.324866 N\n0.383599 0.171153 0.675134 N\n0.734329 0.978006 0.176990 N\n0.234329 0.021994 0.823010 N\n0.234329 0.478006 0.323010 N\n0.734329 0.521994 0.676990 N\n0.932842 0.311305 0.195865 Cl\n0.432842 0.688695 0.804135 Cl\n0.432842 0.811305 0.304135 Cl\n0.932842 0.188695 0.695865 Cl\n0.330502 0.055855 0.117273 Cl\n0.830502 0.944145 0.882727 Cl\n0.830502 0.555855 0.382727 Cl\n0.330502 0.444145 0.617273 Cl\n0.177282 0.210502 0.415796 Cl\n0.677282 0.789498 0.584204 Cl\n0.677282 0.710502 0.084204 Cl\n0.177282 0.289498 0.915796 Cl\n0.632649 0.305993 0.474222 O\n0.132649 0.694007 0.525778 O\n0.132649 0.805993 0.025778 O\n0.632649 0.194007 0.974222 O\n0.638524 0.042269 0.411231 O\n0.138524 0.957731 0.588769 O\n0.138524 0.542269 0.088769 O\n0.638524 0.457731 0.911231 O\n",
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"formula_full": "Ru4 N24 Cl12 O8",
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{
"id": "mp-542065",
"created_at": "2022-09-04T14:45:18.413837Z",
"structure_string": "Cd1 Ag1 Sb1\n1.0\n0.000000 3.347339 3.347339\n3.347339 0.000000 3.347339\n3.347339 3.347339 0.000000\nCd Ag Sb\n1 1 1\ndirect\n0.500000 0.500000 0.500000 Cd\n0.250000 0.250000 0.250000 Ag\n0.000000 0.000000 0.000000 Sb\n",
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{
"id": "mp-1219664",
"created_at": "2022-09-04T14:47:41.470233Z",
"structure_string": "Rb4 W2 S2 O8\n1.0\n11.959040 -3.125583 0.000000\n11.959040 3.125583 0.000000\n11.142146 0.000000 5.351682\nRb W S O\n4 2 2 8\ndirect\n0.773425 0.773425 0.773425 Rb\n0.226575 0.226575 0.226575 Rb\n0.647089 0.647089 0.647089 Rb\n0.352911 0.352911 0.352911 Rb\n0.938665 0.938665 0.938665 W\n0.061335 0.061335 0.061335 W\n0.873695 0.873695 0.873695 S\n0.126305 0.126305 0.126305 S\n0.112634 0.642337 0.112634 O\n0.112634 0.112634 0.642337 O\n0.642337 0.112634 0.112634 O\n0.887366 0.357663 0.887366 O\n0.887366 0.887366 0.357663 O\n0.357663 0.887366 0.887366 O\n0.559751 0.559751 0.559751 O\n0.440249 0.440249 0.440249 O\n",
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{
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"structure_string": "Ca12 Al4 As12\n1.0\n4.219169 0.000000 0.000000\n0.000000 12.305586 0.000000\n0.000000 0.000000 13.485476\nCa Al As\n12 4 12\ndirect\n0.250000 0.852518 0.500750 Ca\n0.250000 0.352518 0.999250 Ca\n0.750000 0.147482 0.499250 Ca\n0.750000 0.227912 0.212641 Ca\n0.750000 0.434048 0.392730 Ca\n0.250000 0.565952 0.607270 Ca\n0.750000 0.934048 0.107270 Ca\n0.250000 0.065952 0.892730 Ca\n0.250000 0.272088 0.712641 Ca\n0.750000 0.727912 0.287359 Ca\n0.250000 0.772088 0.787359 Ca\n0.750000 0.647482 0.000750 Ca\n0.750000 0.939159 0.702450 Al\n0.250000 0.060841 0.297550 Al\n0.250000 0.560841 0.202450 Al\n0.750000 0.439159 0.797550 Al\n0.750000 0.458649 0.148693 As\n0.250000 0.541351 0.851307 As\n0.750000 0.958649 0.351307 As\n0.250000 0.041351 0.648693 As\n0.750000 0.396210 0.614483 As\n0.250000 0.603790 0.385517 As\n0.750000 0.896210 0.885517 As\n0.250000 0.103790 0.114483 As\n0.750000 0.252744 0.875483 As\n0.250000 0.747256 0.124517 As\n0.750000 0.752744 0.624517 As\n0.250000 0.247256 0.375483 As\n",
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{
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{
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{
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{
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"id": "mp-1184398",
"created_at": "2022-09-04T14:48:09.236004Z",
"structure_string": "Cs6 Mo4 Br2 O14\n1.0\n3.328183 -5.764581 0.000000\n3.328183 5.764581 0.000000\n0.000000 0.000000 16.944717\nCs Mo Br O\n6 4 2 14\ndirect\n0.333333 0.666667 0.954375 Cs\n0.666667 0.333333 0.454375 Cs\n0.666667 0.333333 0.045625 Cs\n0.333333 0.666667 0.545625 Cs\n0.666667 0.333333 0.750000 Cs\n0.333333 0.666667 0.250000 Cs\n0.000000 0.000000 0.863196 Mo\n0.000000 0.000000 0.363196 Mo\n0.000000 0.000000 0.136804 Mo\n0.000000 0.000000 0.636804 Mo\n0.333333 0.666667 0.750000 Br\n0.666667 0.333333 0.250000 Br\n0.000000 0.000000 0.750000 O\n0.000000 0.000000 0.250000 O\n0.854804 0.709607 0.899721 O\n0.145196 0.290393 0.399721 O\n0.290393 0.145196 0.899721 O\n0.854804 0.145196 0.899721 O\n0.145196 0.854804 0.399721 O\n0.709607 0.854804 0.399721 O\n0.145196 0.290393 0.100279 O\n0.145196 0.854804 0.100279 O\n0.709607 0.854804 0.100279 O\n0.290393 0.145196 0.600279 O\n0.854804 0.145196 0.600279 O\n0.854804 0.709607 0.600279 O\n",
"nsites": 26,
"nelements": 4,
"elements": [
"Cs",
"Mo",
"Br",
"O"
],
"chemical_system": "Br-Cs-Mo-O",
"density": 3.996888621259045,
"density_atomic": 0.03998840559908582,
"volume": 650.1884636429313,
"volume_molar": 15.059717109945675,
"formula_full": "Cs6 Mo4 Br2 O14",
"formula_reduced": "Cs3Mo2BrO7",
"formula_anonymous": "AB2C3D7",
"energy": -176.66878873,
"energy_per_atom": -6.7949534126923075,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -153.17478873,
"band_gap": 2.8825000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002833,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:28.201000Z",
"spacegroup": 194
},
{
"id": "mp-27171",
"created_at": "2022-09-04T14:43:57.366245Z",
"structure_string": "Hg2 P2 S7\n1.0\n3.019757 5.558198 0.000000\n-3.019757 5.558198 0.000000\n0.000000 2.206687 8.194545\nHg P S\n2 2 7\ndirect\n0.209865 0.213519 0.803728 Hg\n0.786481 0.790135 0.196272 Hg\n0.083769 0.088861 0.294203 P\n0.911139 0.916231 0.705797 P\n0.252358 0.802894 0.764390 S\n0.197106 0.747642 0.235610 S\n0.373372 0.100378 0.350324 S\n0.899622 0.626628 0.649676 S\n0.790709 0.209291 0.500000 S\n0.881355 0.373376 0.117071 S\n0.626624 0.118645 0.882929 S\n",
"nsites": 11,
"nelements": 3,
"elements": [
"Hg",
"P",
"S"
],
"chemical_system": "Hg-P-S",
"density": 4.15062097954915,
"density_atomic": 0.03998819808250569,
"volume": 275.08116212949227,
"volume_molar": 15.059795261528945,
"formula_full": "Hg2 P2 S7",
"formula_reduced": "Hg2P2S7",
"formula_anonymous": "A2B2C7",
"energy": -45.81230438,
"energy_per_atom": -4.164754943636364,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -42.29130438,
"band_gap": 1.8095,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0028981,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:18.684000Z",
"spacegroup": 5
}
]
}