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{
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{
"id": "mp-19728",
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"structure_string": "Y4 Si4 Rh4\n1.0\n4.248755 0.000000 0.000000\n0.000000 6.916845 0.000000\n0.000000 0.000000 7.458898\nY Si Rh\n4 4 4\ndirect\n0.750000 0.498824 0.310216 Y\n0.250000 0.001176 0.810216 Y\n0.750000 0.998824 0.189784 Y\n0.250000 0.501176 0.689784 Y\n0.250000 0.296583 0.103259 Si\n0.250000 0.796583 0.396741 Si\n0.750000 0.703417 0.896741 Si\n0.750000 0.203417 0.603259 Si\n0.250000 0.653999 0.069568 Rh\n0.250000 0.153999 0.430432 Rh\n0.750000 0.846001 0.569568 Rh\n0.750000 0.346001 0.930432 Rh\n",
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"formula_full": "Y4 Si4 Rh4",
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{
"id": "mp-21359",
"created_at": "2022-09-04T14:40:56.374907Z",
"structure_string": "Sb4 Rh8\n1.0\n4.222768 0.000000 0.000000\n0.000000 5.847191 0.000000\n0.000000 0.000000 8.051580\nSb Rh\n4 8\ndirect\n0.750000 0.216128 0.392450 Sb\n0.250000 0.783872 0.607550 Sb\n0.750000 0.716128 0.107550 Sb\n0.250000 0.283872 0.892450 Sb\n0.750000 0.659015 0.430402 Rh\n0.250000 0.340985 0.569598 Rh\n0.750000 0.159015 0.069598 Rh\n0.250000 0.840985 0.930402 Rh\n0.750000 0.539058 0.800285 Rh\n0.250000 0.460942 0.199715 Rh\n0.750000 0.039058 0.699715 Rh\n0.250000 0.960942 0.300285 Rh\n",
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{
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"structure_string": "La1 Al2 Ga2\n1.0\n-2.147201 2.147201 5.589153\n2.147201 -2.147201 5.589153\n2.147201 2.147201 -5.589153\nLa Al Ga\n1 2 2\ndirect\n0.000000 0.000000 0.000000 La\n0.750000 0.250000 0.500000 Al\n0.250000 0.750000 0.500000 Al\n0.614301 0.614301 0.000000 Ga\n0.385699 0.385699 0.000000 Ga\n",
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{
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"structure_string": "Rb3 Tb1\n1.0\n-3.119746 3.119746 6.805386\n3.119746 -3.119746 6.805386\n3.119746 3.119746 -6.805386\nRb Tb\n3 1\ndirect\n0.750000 0.250000 0.500000 Rb\n0.250000 0.750000 0.500000 Rb\n0.500000 0.500000 0.000000 Rb\n0.000000 0.000000 0.000000 Tb\n",
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{
"id": "mp-1247901",
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"structure_string": "Al6 Mo8 Se16\n1.0\n13.730572 0.000000 0.000000\n-13.730572 23.644230 0.000000\n0.000000 0.000000 24.548103\nAl Mo Se\n6 8 16\ndirect\n0.333324 0.833324 0.980449 Al\n0.333324 0.333324 0.769551 Al\n0.666900 0.666900 0.210680 Al\n0.666415 0.666415 0.539517 Al\n0.666415 0.166415 0.210483 Al\n0.666900 0.166900 0.539320 Al\n0.333380 0.833380 0.372366 Mo\n0.333343 0.833343 0.871580 Mo\n0.333380 0.333380 0.377634 Mo\n0.333343 0.333343 0.878420 Mo\n0.667288 0.667288 0.104293 Mo\n0.666117 0.666117 0.645898 Mo\n0.666117 0.166117 0.104102 Mo\n0.667288 0.167288 0.645707 Mo\n0.333328 0.833328 0.074318 Se\n0.333344 0.833344 0.169859 Se\n0.333347 0.833347 0.670633 Se\n0.333344 0.833344 0.580868 Se\n0.667186 0.667186 0.451027 Se\n0.666682 0.666682 0.920186 Se\n0.333347 0.333347 0.079367 Se\n0.333344 0.333344 0.580141 Se\n0.666035 0.666035 0.299185 Se\n0.666636 0.666636 0.829702 Se\n0.333328 0.333328 0.675682 Se\n0.333344 0.333344 0.169132 Se\n0.666636 0.166636 0.920298 Se\n0.667186 0.167186 0.298973 Se\n0.666035 0.166035 0.450815 Se\n0.666682 0.166682 0.829814 Se\n",
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"formula_full": "Al6 Mo8 Se16",
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{
"id": "mp-1039794",
"created_at": "2022-09-04T14:40:56.396647Z",
"structure_string": "Na1 Mg30 B1 O32\n1.0\n8.599438 0.000000 0.000000\n0.000000 8.599438 0.000000\n0.000000 0.000000 8.395924\nNa Mg B O\n1 30 1 32\ndirect\n0.000000 0.000000 0.000000 Na\n0.500000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.500000 0.000000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.257834 0.000000 0.254781 Mg\n0.257834 0.000000 0.745219 Mg\n0.742166 0.000000 0.254781 Mg\n0.742166 0.000000 0.745219 Mg\n0.250597 0.500000 0.249770 Mg\n0.250597 0.500000 0.750230 Mg\n0.749403 0.500000 0.249770 Mg\n0.749403 0.500000 0.750230 Mg\n0.000000 0.257834 0.254781 Mg\n0.000000 0.257834 0.745219 Mg\n0.500000 0.250597 0.249770 Mg\n0.500000 0.250597 0.750230 Mg\n0.000000 0.742166 0.254781 Mg\n0.000000 0.742166 0.745219 Mg\n0.500000 0.749403 0.249770 Mg\n0.500000 0.749403 0.750230 Mg\n0.247967 0.247967 0.000000 Mg\n0.248219 0.248219 0.500000 Mg\n0.752033 0.247967 0.000000 Mg\n0.751781 0.248219 0.500000 Mg\n0.247967 0.752033 0.000000 Mg\n0.248219 0.751781 0.500000 Mg\n0.752033 0.752033 0.000000 Mg\n0.751781 0.751781 0.500000 Mg\n0.000000 0.000000 0.500000 B\n0.000000 0.257252 0.000000 O\n0.000000 0.261486 0.500000 O\n0.500000 0.251421 0.000000 O\n0.500000 0.251620 0.500000 O\n0.000000 0.742748 0.000000 O\n0.000000 0.738514 0.500000 O\n0.500000 0.748579 0.000000 O\n0.500000 0.748380 0.500000 O\n0.247140 0.247140 0.249998 O\n0.247140 0.247140 0.750002 O\n0.752860 0.247140 0.249998 O\n0.752860 0.247140 0.750002 O\n0.247140 0.752860 0.249998 O\n0.247140 0.752860 0.750002 O\n0.752860 0.752860 0.249998 O\n0.752860 0.752860 0.750002 O\n0.000000 0.000000 0.334375 O\n0.000000 0.000000 0.665625 O\n0.500000 0.000000 0.249801 O\n0.500000 0.000000 0.750199 O\n0.000000 0.500000 0.249801 O\n0.000000 0.500000 0.750199 O\n0.500000 0.500000 0.249934 O\n0.500000 0.500000 0.750066 O\n0.257252 0.000000 0.000000 O\n0.261486 0.000000 0.500000 O\n0.742748 0.000000 0.000000 O\n0.738514 0.000000 0.500000 O\n0.251421 0.500000 0.000000 O\n0.251620 0.500000 0.500000 O\n0.748579 0.500000 0.000000 O\n0.748380 0.500000 0.500000 O\n",
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{
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"structure_string": "Mn4 In4 Br12\n1.0\n4.017343 0.000000 0.000000\n0.000000 9.584921 0.000000\n0.000000 0.000000 15.500293\nMn In Br\n4 4 12\ndirect\n0.250000 0.162688 0.554729 Mn\n0.750000 0.837312 0.445271 Mn\n0.250000 0.662688 0.945271 Mn\n0.750000 0.337312 0.054729 Mn\n0.250000 0.459274 0.323778 In\n0.750000 0.540726 0.676222 In\n0.250000 0.959274 0.176222 In\n0.750000 0.040726 0.823778 In\n0.750000 0.480080 0.899817 Br\n0.250000 0.519920 0.100183 Br\n0.750000 0.980080 0.600183 Br\n0.250000 0.019920 0.399817 Br\n0.750000 0.825416 0.003597 Br\n0.250000 0.174584 0.996403 Br\n0.750000 0.325416 0.496403 Br\n0.250000 0.674584 0.503597 Br\n0.750000 0.222622 0.207153 Br\n0.250000 0.777378 0.792847 Br\n0.750000 0.722622 0.292847 Br\n0.250000 0.277378 0.707153 Br\n",
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{
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"structure_string": "Mo2 Ir2\n1.0\n2.775346 0.000000 0.000000\n0.000000 4.463059 0.000000\n0.000000 0.000000 4.861714\nMo Ir\n2 2\ndirect\n0.000000 0.250000 0.829139 Mo\n0.000000 0.750000 0.170861 Mo\n0.500000 0.250000 0.325741 Ir\n0.500000 0.750000 0.674259 Ir\n",
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"volume": 60.21978062245705,
"volume_molar": 9.06629988611892,
"formula_full": "Mo2 Ir2",
"formula_reduced": "MoIr",
"formula_anonymous": "AB",
"energy": -40.68498955,
"energy_per_atom": -10.1712473875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -40.68498955,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 4.06e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:58.406000Z",
"spacegroup": 51
},
{
"id": "mp-12704",
"created_at": "2022-09-04T14:40:56.409322Z",
"structure_string": "Tb4 Ga4 Pd4\n1.0\n4.491093 0.000000 0.000000\n0.000000 6.977928 0.000000\n0.000000 0.000000 7.680750\nTb Ga Pd\n4 4 4\ndirect\n0.250000 0.482705 0.198163 Tb\n0.750000 0.517295 0.801837 Tb\n0.250000 0.982705 0.301837 Tb\n0.750000 0.017295 0.698163 Tb\n0.250000 0.824442 0.924007 Ga\n0.750000 0.175558 0.075993 Ga\n0.250000 0.324442 0.575993 Ga\n0.750000 0.675558 0.424007 Ga\n0.750000 0.780910 0.096377 Pd\n0.250000 0.219090 0.903623 Pd\n0.750000 0.280910 0.403623 Pd\n0.250000 0.719090 0.596377 Pd\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Tb",
"Ga",
"Pd"
],
"chemical_system": "Ga-Pd-Tb",
"density": 9.24613720982826,
"density_atomic": 0.0498538937948945,
"volume": 240.70336510463122,
"volume_molar": 12.079579550548011,
"formula_full": "Tb4 Ga4 Pd4",
"formula_reduced": "TbGaPd",
"formula_anonymous": "ABC",
"energy": -62.05324836999999,
"energy_per_atom": -5.171104030833333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -62.05324836999999,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001818,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:58.501000Z",
"spacegroup": 62
}
]
}