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{
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{
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{
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"structure_string": "Tm10 Ir4\n1.0\n0.000000 6.444629 0.000000\n0.000176 0.000000 7.165519\n7.646712 -3.222314 -0.934374\nTm Ir\n10 4\ndirect\n0.969763 0.919154 0.181458 Tm\n0.788304 0.580846 0.818542 Tm\n0.030237 0.080846 0.818542 Tm\n0.211696 0.419154 0.181458 Tm\n0.654048 0.818712 0.443104 Tm\n0.210944 0.681288 0.556896 Tm\n0.345952 0.181288 0.556896 Tm\n0.789056 0.318712 0.443104 Tm\n0.426681 0.750000 0.000000 Tm\n0.573319 0.250000 0.000000 Tm\n0.828110 0.573149 0.218259 Ir\n0.609851 0.926851 0.781741 Ir\n0.171891 0.426851 0.781741 Ir\n0.390149 0.073149 0.218259 Ir\n",
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{
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"created_at": "2022-09-04T14:41:34.380870Z",
"structure_string": "Li4 Tl4\n1.0\n2.591631 -4.488837 0.000000\n2.591631 4.488837 0.000000\n0.000000 0.000000 8.672592\nLi Tl\n4 4\ndirect\n0.333333 0.666667 0.417499 Li\n0.666667 0.333333 0.582501 Li\n0.666667 0.333333 0.917499 Li\n0.333333 0.666667 0.082501 Li\n0.000000 0.000000 0.250000 Tl\n0.000000 0.000000 0.750000 Tl\n0.333333 0.666667 0.750000 Tl\n0.666667 0.333333 0.250000 Tl\n",
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{
"id": "mp-1202124",
"created_at": "2022-09-04T14:39:36.029728Z",
"structure_string": "Ba12 Zr2 Zn12 S28\n1.0\n-8.283552 8.283552 4.962511\n8.283552 -8.283552 4.962511\n8.283552 8.283552 -4.962511\nBa Zr Zn S\n12 2 12 28\ndirect\n0.270505 0.229495 0.500000 Ba\n0.729495 0.770505 0.500000 Ba\n0.229495 0.729495 0.958991 Ba\n0.770505 0.270505 0.041009 Ba\n0.946565 0.750000 0.196565 Ba\n0.553435 0.750000 0.803435 Ba\n0.053435 0.250000 0.803435 Ba\n0.446565 0.250000 0.196565 Ba\n0.750000 0.553435 0.803435 Ba\n0.750000 0.946565 0.196565 Ba\n0.250000 0.446565 0.196565 Ba\n0.250000 0.053435 0.803435 Ba\n0.000000 0.000000 0.000000 Zr\n0.500000 0.500000 0.000000 Zr\n0.260158 0.939168 0.500000 Zn\n0.439168 0.760158 0.500000 Zn\n0.939168 0.439168 0.679010 Zn\n0.760158 0.260158 0.320990 Zn\n0.739842 0.060832 0.500000 Zn\n0.560832 0.239842 0.500000 Zn\n0.060832 0.560832 0.320990 Zn\n0.239842 0.739842 0.679010 Zn\n0.117265 0.382735 0.500000 Zn\n0.882735 0.617265 0.500000 Zn\n0.382735 0.882735 0.265469 Zn\n0.617265 0.117265 0.734531 Zn\n0.326909 0.015506 0.342414 S\n0.673091 0.984494 0.657586 S\n0.173091 0.515506 0.688597 S\n0.826909 0.484494 0.311403 S\n0.015506 0.673091 0.688597 S\n0.984494 0.326909 0.311403 S\n0.515506 0.826909 0.342414 S\n0.484494 0.173091 0.657586 S\n0.039595 0.877228 0.500000 S\n0.377228 0.539595 0.500000 S\n0.877228 0.377228 0.837633 S\n0.539595 0.039595 0.162367 S\n0.960405 0.122772 0.500000 S\n0.622772 0.460405 0.500000 S\n0.122772 0.622772 0.162367 S\n0.460405 0.960405 0.837633 S\n0.111551 0.112330 0.223881 S\n0.888449 0.887670 0.776119 S\n0.388449 0.612330 0.000780 S\n0.611551 0.387670 0.999220 S\n0.112330 0.888449 0.000780 S\n0.887670 0.111551 0.999220 S\n0.612330 0.611551 0.223881 S\n0.387670 0.388449 0.776119 S\n0.750000 0.750000 0.000000 S\n0.250000 0.250000 0.000000 S\n0.250000 0.750000 0.500000 S\n0.750000 0.250000 0.500000 S\n",
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{
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{
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{
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{
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{
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"id": "mp-1022143",
"created_at": "2022-09-04T14:39:33.895744Z",
"structure_string": "K2 Mg12 Cu2\n1.0\n4.952822 0.000000 0.000000\n0.000000 6.353937 0.000000\n0.000000 0.000000 12.827533\nK Mg Cu\n2 12 2\ndirect\n0.500000 0.500000 0.198204 K\n0.500000 0.000000 0.698204 K\n0.000000 0.757160 0.054447 Mg\n0.000000 0.242840 0.054447 Mg\n0.000000 0.000000 0.315544 Mg\n0.500000 0.252491 0.421634 Mg\n0.500000 0.747509 0.421634 Mg\n0.500000 0.000000 0.149678 Mg\n0.000000 0.257160 0.554447 Mg\n0.000000 0.742840 0.554447 Mg\n0.000000 0.500000 0.815544 Mg\n0.500000 0.752491 0.921634 Mg\n0.500000 0.247509 0.921634 Mg\n0.500000 0.500000 0.649678 Mg\n0.000000 0.500000 0.384412 Cu\n0.000000 0.000000 0.884412 Cu\n",
"nsites": 16,
"nelements": 3,
"elements": [
"K",
"Mg",
"Cu"
],
"chemical_system": "Cu-K-Mg",
"density": 2.044192562238346,
"density_atomic": 0.03963521492435587,
"volume": 403.6814239694708,
"volume_molar": 15.193914733383695,
"formula_full": "K2 Mg12 Cu2",
"formula_reduced": "KMg6Cu",
"formula_anonymous": "ABC6",
"energy": -26.48703834,
"energy_per_atom": -1.65543989625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -26.48703834,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0015046,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:28.336000Z",
"spacegroup": 38
},
{
"id": "mp-1183735",
"created_at": "2022-09-04T14:40:17.646174Z",
"structure_string": "Cs4 H8 Pd2\n1.0\n6.272859 0.000000 0.000000\n0.000000 6.272859 0.000000\n0.000000 0.000000 8.976706\nCs H Pd\n4 8 2\ndirect\n0.500001 0.000000 0.250000 Cs\n0.000000 0.500001 0.250000 Cs\n0.500001 0.000000 0.750000 Cs\n0.000000 0.500001 0.750000 Cs\n0.187525 0.187525 0.000000 H\n0.812475 0.812475 0.000000 H\n0.000000 0.000000 0.185362 H\n0.500001 0.500001 0.314638 H\n0.687525 0.312475 0.500001 H\n0.312475 0.687525 0.500001 H\n0.500001 0.500001 0.685363 H\n0.000000 0.000000 0.814638 H\n0.000000 0.000000 0.000000 Pd\n0.500001 0.500001 0.500001 Pd\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Cs",
"H",
"Pd"
],
"chemical_system": "Cs-H-Pd",
"density": 3.5377094847915918,
"density_atomic": 0.03963510222970765,
"volume": 353.22225028869985,
"volume_molar": 15.193957934303581,
"formula_full": "Cs4 H8 Pd2",
"formula_reduced": "Cs2H4Pd",
"formula_anonymous": "AB2C4",
"energy": -46.30568044,
"energy_per_atom": -3.307548602857143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -44.87368044,
"band_gap": 2.9382,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0004828,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:54.110000Z",
"spacegroup": 136
}
]
}