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{
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{
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{
"id": "mp-773016",
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"structure_string": "Lu4 P8 O26\n1.0\n3.354106 5.957461 0.000000\n-3.354106 5.957461 0.000000\n0.000000 3.613484 12.334873\nLu P O\n4 8 26\ndirect\n0.694667 0.699704 0.447837 Lu\n0.699704 0.694667 0.947837 Lu\n0.300296 0.305333 0.052163 Lu\n0.305333 0.300296 0.552163 Lu\n0.836997 0.138354 0.367361 P\n0.760111 0.773419 0.159876 P\n0.861646 0.163003 0.132639 P\n0.226581 0.239889 0.340124 P\n0.773419 0.760111 0.659876 P\n0.138354 0.836997 0.867361 P\n0.239889 0.226581 0.840124 P\n0.163003 0.861646 0.632639 P\n0.670467 0.316705 0.442673 O\n0.877246 0.895458 0.397156 O\n0.899893 0.907305 0.152854 O\n0.895458 0.877246 0.897156 O\n0.925109 0.572964 0.094299 O\n0.907305 0.899893 0.652854 O\n0.693498 0.704896 0.278140 O\n0.427036 0.074891 0.405701 O\n0.316705 0.670467 0.942673 O\n0.560474 0.927476 0.093037 O\n0.295104 0.306502 0.221860 O\n0.927476 0.560474 0.593037 O\n0.751774 0.248226 0.250000 O\n0.072524 0.439526 0.406963 O\n0.704896 0.693498 0.778140 O\n0.439526 0.072524 0.906963 O\n0.683295 0.329533 0.057327 O\n0.572964 0.925109 0.594299 O\n0.306502 0.295104 0.721860 O\n0.092695 0.100107 0.347146 O\n0.074891 0.427036 0.905701 O\n0.104542 0.122754 0.102844 O\n0.100107 0.092695 0.847146 O\n0.248226 0.751774 0.750000 O\n0.122754 0.104542 0.602844 O\n0.329533 0.683295 0.557327 O\n",
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{
"id": "mp-1147619",
"created_at": "2022-09-04T14:46:58.408552Z",
"structure_string": "Li6 Y2 Br12\n1.0\n5.992969 3.494484 0.000000\n-5.992969 3.494484 0.000000\n0.000000 2.250781 13.210882\nLi Y Br\n6 2 12\ndirect\n0.679407 0.839768 0.999457 Li\n0.092420 0.907580 0.750000 Li\n0.160232 0.320593 0.500543 Li\n0.839768 0.679407 0.499457 Li\n0.907580 0.092420 0.250000 Li\n0.320593 0.160232 0.000543 Li\n0.000000 0.500000 0.000000 Y\n0.500000 0.000000 0.500000 Y\n0.365840 0.877924 0.880868 Br\n0.715232 0.555516 0.879005 Br\n0.040104 0.200573 0.881231 Br\n0.799427 0.959896 0.618769 Br\n0.444484 0.284768 0.620995 Br\n0.122076 0.634160 0.619132 Br\n0.877924 0.365840 0.380868 Br\n0.200573 0.040104 0.381231 Br\n0.555516 0.715232 0.379005 Br\n0.959896 0.799427 0.118769 Br\n0.284768 0.444484 0.120995 Br\n0.634160 0.122076 0.119132 Br\n",
"nsites": 20,
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{
"id": "mp-1220725",
"created_at": "2022-09-04T14:46:59.613305Z",
"structure_string": "Nb2 C1 N1\n1.0\n5.270366 -1.588415 0.000000\n5.270366 1.588415 0.000000\n4.791640 0.000000 2.709245\nNb C N\n2 1 1\ndirect\n0.256596 0.256596 0.256596 Nb\n0.743404 0.743404 0.743404 Nb\n0.000000 0.000000 0.000000 C\n0.500000 0.500000 0.500000 N\n",
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"formula_full": "Nb2 C1 N1",
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{
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"structure_string": "Rb2 Ni1 F6\n1.0\n0.000000 4.297511 4.297511\n4.297511 0.000000 4.297511\n4.297511 4.297511 0.000000\nRb Ni F\n2 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 Ni\n0.789983 0.210017 0.789983 F\n0.210017 0.210017 0.789983 F\n0.789983 0.789983 0.210017 F\n0.210017 0.789983 0.210017 F\n0.210017 0.789983 0.789983 F\n0.789983 0.210017 0.210017 F\n",
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{
"id": "mp-1213348",
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"structure_string": "Er24 Al12 Si4\n1.0\n-5.727331 5.727331 7.584625\n5.727331 -5.727331 7.584625\n5.727331 5.727331 -7.584625\nEr Al Si\n24 12 4\ndirect\n0.168569 0.668569 0.837138 Er\n0.831431 0.331431 0.162862 Er\n0.668569 0.831431 0.500000 Er\n0.331431 0.168569 0.500000 Er\n0.831126 0.698969 0.261257 Er\n0.168874 0.301031 0.738743 Er\n0.437712 0.569869 0.738743 Er\n0.698969 0.437712 0.867843 Er\n0.062288 0.801031 0.132157 Er\n0.562288 0.430131 0.261257 Er\n0.301031 0.562288 0.132157 Er\n0.937712 0.198969 0.867843 Er\n0.569869 0.831126 0.132157 Er\n0.668874 0.930131 0.867843 Er\n0.430131 0.168874 0.867843 Er\n0.331126 0.069869 0.132157 Er\n0.930131 0.062288 0.261257 Er\n0.069869 0.937712 0.738743 Er\n0.801031 0.668874 0.738743 Er\n0.198969 0.331126 0.261257 Er\n0.146590 0.646590 0.500000 Er\n0.853410 0.353410 0.500000 Er\n0.646590 0.146590 0.500000 Er\n0.353410 0.853410 0.500000 Er\n0.622249 0.122249 0.744499 Al\n0.377751 0.877751 0.255501 Al\n0.122249 0.377751 0.500000 Al\n0.877751 0.622249 0.500000 Al\n0.381727 0.881727 0.853828 Al\n0.618273 0.118273 0.146172 Al\n0.027898 0.527898 0.146172 Al\n0.881727 0.027898 0.500000 Al\n0.472102 0.618273 0.500000 Al\n0.972102 0.472102 0.853828 Al\n0.118273 0.972102 0.500000 Al\n0.527898 0.381727 0.500000 Al\n0.500000 0.500000 0.000000 Si\n0.000000 0.000000 0.000000 Si\n0.750000 0.750000 0.000000 Si\n0.250000 0.250000 0.000000 Si\n",
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{
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"structure_string": "Li1 Zn1 Sb4 O8\n1.0\n3.229785 0.249895 1.229291\n2.070286 7.825348 3.475173\n1.502576 2.549881 10.446065\nLi Zn Sb O\n1 1 4 8\ndirect\n0.587024 0.532745 0.487161 Li\n0.210862 0.093123 0.177834 Zn\n0.452834 0.226486 0.512775 Sb\n0.138713 0.743500 0.147513 Sb\n0.898891 0.382281 0.857477 Sb\n0.413976 0.831443 0.555505 Sb\n0.789973 0.689903 0.716206 O\n0.588493 0.385352 0.714373 O\n0.440635 0.745851 0.273888 O\n0.110547 0.438663 0.344232 O\n0.071968 0.014965 0.638081 O\n0.894068 0.044971 0.090830 O\n0.850832 0.063525 0.400476 O\n0.179348 0.381163 0.992439 O\n",
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"structure_string": "Nd12 Os5 C15\n1.0\n5.495086 -9.517769 0.000000\n5.495086 9.517769 0.000000\n0.000000 0.000000 5.346307\nNd Os C\n12 5 15\ndirect\n0.793485 0.000000 0.500000 Nd\n0.000000 0.793485 0.500000 Nd\n0.206515 0.206515 0.500000 Nd\n0.273887 0.457601 0.000000 Nd\n0.542399 0.816287 0.000000 Nd\n0.457601 0.273887 0.000000 Nd\n0.183713 0.726113 0.000000 Nd\n0.816287 0.542399 0.000000 Nd\n0.726113 0.183713 0.000000 Nd\n0.426975 0.000000 0.500000 Nd\n0.000000 0.426975 0.500000 Nd\n0.573025 0.573025 0.500000 Nd\n0.160014 0.000000 0.000000 Os\n0.000000 0.160014 0.000000 Os\n0.839986 0.839986 0.000000 Os\n0.333333 0.666667 0.500000 Os\n0.666667 0.333333 0.500000 Os\n0.330976 0.000000 0.000000 C\n0.000000 0.330976 0.000000 C\n0.669024 0.669024 0.000000 C\n0.799217 0.000000 0.000000 C\n0.000000 0.799217 0.000000 C\n0.200783 0.200783 0.000000 C\n0.452392 0.000000 0.000000 C\n0.000000 0.452392 0.000000 C\n0.547608 0.547608 0.000000 C\n0.287470 0.474041 0.500000 C\n0.525959 0.813429 0.500000 C\n0.474041 0.287470 0.500000 C\n0.186571 0.712530 0.500000 C\n0.813429 0.525959 0.500000 C\n0.712530 0.186571 0.500000 C\n",
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"structure_string": "Cs12 N4 O16\n1.0\n6.319105 0.000000 0.000000\n0.000000 8.919616 0.000000\n0.000000 0.000000 12.169561\nCs N O\n12 4 16\ndirect\n0.367687 0.250000 0.072173 Cs\n0.827729 0.008662 0.145700 Cs\n0.827729 0.491338 0.145700 Cs\n0.327729 0.508662 0.354300 Cs\n0.327729 0.991338 0.354300 Cs\n0.867687 0.750000 0.427827 Cs\n0.132313 0.250000 0.572173 Cs\n0.672271 0.008662 0.645700 Cs\n0.672271 0.491338 0.645700 Cs\n0.172271 0.508662 0.854300 Cs\n0.172271 0.991338 0.854300 Cs\n0.632313 0.750000 0.927827 Cs\n0.216909 0.750000 0.115437 N\n0.716909 0.250000 0.384563 N\n0.283091 0.750000 0.615437 N\n0.783091 0.250000 0.884563 N\n0.069475 0.750000 0.028108 O\n0.342695 0.620415 0.108705 O\n0.342695 0.879585 0.108705 O\n0.105291 0.750000 0.215907 O\n0.605291 0.250000 0.284093 O\n0.842695 0.120415 0.391295 O\n0.842695 0.379585 0.391295 O\n0.569475 0.250000 0.471892 O\n0.430525 0.750000 0.528108 O\n0.157305 0.620415 0.608705 O\n0.157305 0.879585 0.608705 O\n0.394709 0.750000 0.715907 O\n0.894709 0.250000 0.784093 O\n0.657305 0.120415 0.891295 O\n0.657305 0.379585 0.891295 O\n0.930525 0.250000 0.971892 O\n",
"nsites": 32,
"nelements": 3,
"elements": [
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"O"
],
"chemical_system": "Cs-N-O",
"density": 4.6163254292046,
"density_atomic": 0.04665232975470529,
"volume": 685.9250152833476,
"volume_molar": 12.908553102629595,
"formula_full": "Cs12 N4 O16",
"formula_reduced": "Cs3NO4",
"formula_anonymous": "AB3C4",
"energy": -164.78951658,
"energy_per_atom": -5.149672393125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -153.79751658,
"band_gap": 3.0787999999999998,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0002039,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:45.829000Z",
"spacegroup": 62
},
{
"id": "mp-6647",
"created_at": "2022-09-04T14:46:59.368455Z",
"structure_string": "Ba2 Y2 Ag2 Se6\n1.0\n2.148425 -7.171130 0.000000\n2.148425 7.171130 0.000000\n0.000000 0.000000 10.813119\nBa Y Ag Se\n2 2 2 6\ndirect\n0.248754 0.751246 0.250000 Ba\n0.751246 0.248754 0.750000 Ba\n0.000000 0.000000 0.000000 Y\n0.000000 0.000000 0.500000 Y\n0.530375 0.469625 0.250000 Ag\n0.469625 0.530375 0.750000 Ag\n0.364544 0.635456 0.550088 Se\n0.635456 0.364544 0.449912 Se\n0.635456 0.364544 0.050088 Se\n0.079589 0.920411 0.750000 Se\n0.920411 0.079589 0.250000 Se\n0.364544 0.635456 0.949912 Se\n",
"nsites": 12,
"nelements": 4,
"elements": [
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"Y",
"Ag",
"Se"
],
"chemical_system": "Ag-Ba-Se-Y",
"density": 5.691307052698065,
"density_atomic": 0.03601575098673359,
"volume": 333.1875546457494,
"volume_molar": 16.720852946307456,
"formula_full": "Ba2 Y2 Ag2 Se6",
"formula_reduced": "BaYAgSe3",
"formula_anonymous": "ABCD3",
"energy": -64.79437684,
"energy_per_atom": -5.3995314033333335,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -61.96237683999999,
"band_gap": 1.3282000000000005,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0019913,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:48.022000Z",
"spacegroup": 63
}
]
}