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{
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{
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{
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{
"id": "mp-1187758",
"created_at": "2022-09-04T14:44:51.746770Z",
"structure_string": "W1 Au3\n1.0\n-2.121475 2.121475 3.871900\n2.121475 -2.121475 3.871900\n2.121475 2.121475 -3.871900\nW Au\n1 3\ndirect\n0.000000 0.000000 0.000000 W\n0.750000 0.250000 0.500000 Au\n0.250000 0.750000 0.500000 Au\n0.500000 0.500000 0.000000 Au\n",
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"updated_at": "2021-11-28T01:36:43.366000Z",
"spacegroup": 139
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{
"id": "mp-29498",
"created_at": "2022-09-04T14:48:08.682958Z",
"structure_string": "W12 Br24\n1.0\n6.058848 -8.014446 0.000000\n6.058848 8.014446 0.000000\n0.000000 0.000000 12.122426\nW Br\n12 24\ndirect\n0.069752 0.069752 0.861912 W\n0.430248 0.430248 0.361912 W\n0.569752 0.569752 0.638088 W\n0.930248 0.930248 0.138088 W\n0.861847 0.861847 0.930340 W\n0.638153 0.638153 0.430340 W\n0.361847 0.361847 0.569660 W\n0.138153 0.138153 0.069660 W\n0.382665 0.617335 0.500000 W\n0.117335 0.882665 0.000000 W\n0.617335 0.382665 0.500000 W\n0.882665 0.117335 0.000000 W\n0.655890 0.655890 0.844157 Br\n0.844110 0.844110 0.344157 Br\n0.155890 0.155890 0.655843 Br\n0.344110 0.344110 0.155843 Br\n0.221700 0.778300 0.500000 Br\n0.278300 0.721700 0.000000 Br\n0.778300 0.221700 0.500000 Br\n0.721700 0.278300 0.000000 Br\n0.324668 0.091934 0.930911 Br\n0.175332 0.408066 0.430911 Br\n0.591934 0.824668 0.569089 Br\n0.908066 0.675332 0.069089 Br\n0.952760 0.185457 0.208178 Br\n0.547240 0.314543 0.708178 Br\n0.685457 0.452760 0.291822 Br\n0.814543 0.047240 0.791822 Br\n0.047240 0.814543 0.791822 Br\n0.452760 0.685457 0.291822 Br\n0.314543 0.547240 0.708178 Br\n0.185457 0.952760 0.208178 Br\n0.091934 0.324668 0.930911 Br\n0.408066 0.175332 0.430911 Br\n0.824668 0.591934 0.569089 Br\n0.675332 0.908066 0.069089 Br\n",
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"formula_full": "W12 Br24",
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"energy": -225.34429792,
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"spacegroup": 64
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{
"id": "mp-1205830",
"created_at": "2022-09-04T14:41:07.253268Z",
"structure_string": "W1 Br6 N2\n1.0\n0.000000 5.306783 5.306783\n5.306783 0.000000 5.306783\n5.306783 5.306783 0.000000\nW Br N\n1 6 2\ndirect\n0.000000 0.000000 0.000000 W\n0.766707 0.233293 0.233293 Br\n0.233293 0.766707 0.766707 Br\n0.233293 0.766707 0.233293 Br\n0.766707 0.233293 0.766707 Br\n0.233293 0.233293 0.766707 Br\n0.766707 0.766707 0.233293 Br\n0.250000 0.250000 0.250000 N\n0.750000 0.750000 0.750000 N\n",
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"formula_full": "W1 Br6 N2",
"formula_reduced": "W(Br3N)2",
"formula_anonymous": "AB2C6",
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{
"id": "mp-1078239",
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"structure_string": "W2 Br8\n1.0\n3.443114 6.794835 0.000000\n-3.443114 6.794835 0.000000\n0.000000 5.914113 6.988757\nW Br\n2 8\ndirect\n0.699473 0.300527 0.000000 W\n0.300527 0.699473 0.000000 W\n0.760261 0.286546 0.711089 Br\n0.713454 0.239739 0.288911 Br\n0.239739 0.713454 0.288911 Br\n0.286546 0.760261 0.711089 Br\n0.702444 0.702444 0.828628 Br\n0.297556 0.297556 0.171372 Br\n0.832995 0.832995 0.141737 Br\n0.167005 0.167005 0.858263 Br\n",
"nsites": 10,
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{
"id": "mp-28260",
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"structure_string": "W1 Br4 O1\n1.0\n0.000000 0.000000 -3.911606\n-4.914616 -4.914616 -1.955803\n-4.914616 4.914616 -1.955803\nW Br O\n1 4 1\ndirect\n0.066916 0.000000 0.000000 W\n0.247407 0.820373 0.694208 Br\n0.761988 0.179627 0.305792 Br\n0.941615 0.305792 0.820373 Br\n0.067780 0.694208 0.179627 Br\n0.521194 0.000000 0.000000 O\n",
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{
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{
"id": "mp-1095321",
"created_at": "2022-09-04T14:46:01.903933Z",
"structure_string": "W2 Br10\n1.0\n6.893521 0.008526 -0.091332\n-3.324621 6.196114 -2.429750\n-0.015132 -0.158594 9.983014\nW Br\n2 10\ndirect\n0.898270 0.288636 0.785666 W\n0.101730 0.711364 0.214334 W\n0.231276 0.677732 0.958430 Br\n0.768724 0.322268 0.041570 Br\n0.573098 0.937128 0.666225 Br\n0.426902 0.062872 0.333775 Br\n0.063299 0.313050 0.574441 Br\n0.936701 0.686950 0.425559 Br\n0.113433 0.131790 0.850668 Br\n0.886567 0.868210 0.149332 Br\n0.705520 0.487002 0.757751 Br\n0.294480 0.512998 0.242249 Br\n",
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"formula_full": "W2 Br10",
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{
"id": "mp-1436789",
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"structure_string": "W2 Br10\n1.0\n6.894131 0.000000 0.000000\n-3.284475 6.675390 0.000000\n-0.147580 -3.845963 9.212640\nW Br\n2 10\ndirect\n0.898270 0.502970 0.785666 W\n0.101730 0.497030 0.214334 W\n0.231276 0.719302 0.958430 Br\n0.768724 0.280698 0.041570 Br\n0.573098 0.270903 0.666225 Br\n0.426902 0.729097 0.333775 Br\n0.063299 0.738609 0.574441 Br\n0.936701 0.261391 0.425559 Br\n0.113433 0.281123 0.850668 Br\n0.886567 0.718877 0.149332 Br\n0.705520 0.729251 0.757751 Br\n0.294480 0.270749 0.242249 Br\n",
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{
"id": "mp-29554",
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"structure_string": "W6 Br30\n1.0\n9.636617 10.374075 0.000000\n-9.636617 10.374075 0.000000\n0.000000 0.029441 6.469183\nW Br\n6 30\ndirect\n0.440065 0.226451 0.480887 W\n0.773549 0.559935 0.519113 W\n0.559935 0.773549 0.519113 W\n0.226451 0.440065 0.480887 W\n0.106529 0.893471 0.000000 W\n0.893471 0.106529 0.000000 W\n0.526678 0.333135 0.262343 Br\n0.666865 0.473322 0.737657 Br\n0.473322 0.666865 0.737657 Br\n0.333135 0.526678 0.262343 Br\n0.572836 0.196302 0.715432 Br\n0.803698 0.427164 0.284568 Br\n0.047815 0.047815 0.779930 Br\n0.952185 0.952185 0.220070 Br\n0.861786 0.239946 0.765864 Br\n0.760054 0.138214 0.234136 Br\n0.138214 0.760054 0.234136 Br\n0.239946 0.861786 0.765864 Br\n0.000688 0.192171 0.215761 Br\n0.807829 0.999312 0.784239 Br\n0.999312 0.807829 0.784239 Br\n0.192171 0.000688 0.215761 Br\n0.285843 0.285843 0.263553 Br\n0.714157 0.714157 0.736447 Br\n0.092626 0.471020 0.249987 Br\n0.528980 0.907374 0.750013 Br\n0.907374 0.528980 0.750013 Br\n0.471020 0.092626 0.249987 Br\n0.140500 0.333008 0.700549 Br\n0.666992 0.859500 0.299451 Br\n0.859500 0.666992 0.299451 Br\n0.333008 0.140500 0.700549 Br\n0.380686 0.380686 0.697879 Br\n0.619314 0.619314 0.302121 Br\n0.196302 0.572836 0.715432 Br\n0.427164 0.803698 0.284568 Br\n",
"nsites": 36,
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{
"id": "mp-28483",
"created_at": "2022-09-04T14:45:58.729574Z",
"structure_string": "W1 Br6\n1.0\n6.578257 -3.486672 0.000000\n6.578257 3.486672 0.000000\n4.730216 0.000000 5.749383\nW Br\n1 6\ndirect\n0.000000 0.000000 0.000000 W\n0.080608 0.364156 0.783465 Br\n0.635844 0.216535 0.919392 Br\n0.216535 0.919392 0.635844 Br\n0.919392 0.635844 0.216535 Br\n0.364156 0.783465 0.080608 Br\n0.783465 0.080608 0.364156 Br\n",
"nsites": 7,
"nelements": 2,
"elements": [
"W",
"Br"
],
"chemical_system": "Br-W",
"density": 4.176017946249249,
"density_atomic": 0.0265414639240226,
"volume": 263.73827834207447,
"volume_molar": 22.689557656800456,
"formula_full": "W1 Br6",
"formula_reduced": "WBr6",
"formula_anonymous": "AB6",
"energy": -29.3213845,
"energy_per_atom": -4.188769214285714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -26.1173845,
"band_gap": 1.0699,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0058101,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:14.353000Z",
"spacegroup": 148
}
]
}