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{
"id": "mp-1016642",
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{
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{
"id": "mp-567515",
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"structure_string": "Rb2 Hg2 Pd1 Br8\n1.0\n3.729072 6.127631 0.000000\n-3.729072 6.127631 0.000000\n0.000000 3.636686 10.158402\nRb Hg Pd Br\n2 2 1 8\ndirect\n0.602964 0.602964 0.166618 Rb\n0.397036 0.397036 0.833382 Rb\n0.867628 0.867628 0.391790 Hg\n0.132372 0.132372 0.608210 Hg\n0.000000 0.000000 0.000000 Pd\n0.652778 0.652778 0.499413 Br\n0.101936 0.633759 0.132384 Br\n0.916477 0.916477 0.693075 Br\n0.083523 0.083523 0.306925 Br\n0.347222 0.347222 0.500587 Br\n0.898064 0.366241 0.867616 Br\n0.366241 0.898064 0.867616 Br\n0.633759 0.101936 0.132384 Br\n",
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"formula_anonymous": "AB2C2D8",
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{
"id": "mp-1180648",
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"structure_string": "K1 S1\n1.0\n6.139753 5.665404 0.000000\n-6.139753 5.665404 0.000000\n0.000000 2.063230 5.667774\nK S\n1 1\ndirect\n0.000000 0.000000 0.000000 K\n0.000000 0.000000 0.500000 S\n",
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{
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"structure_string": "Cs1 Rb2 As1 I6\n1.0\n0.000000 6.472911 6.472911\n6.472911 0.000000 6.472911\n6.472911 6.472911 0.000000\nCs Rb As I\n1 2 1 6\ndirect\n0.500000 0.500000 0.500000 Cs\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 As\n0.777811 0.222189 0.222189 I\n0.222189 0.222189 0.777811 I\n0.222189 0.777811 0.777811 I\n0.222189 0.777811 0.222189 I\n0.777811 0.222189 0.777811 I\n0.777811 0.777811 0.222189 I\n",
"nsites": 10,
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],
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"density_atomic": 0.018436186691503438,
"volume": 542.4115174863483,
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"formula_full": "Cs1 Rb2 As1 I6",
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"formula_anonymous": "ABC2D6",
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"updated_at": "2021-11-28T01:35:35.568000Z",
"spacegroup": 225
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{
"id": "mp-23202",
"created_at": "2022-09-04T14:45:20.901653Z",
"structure_string": "In2 I2\n1.0\n2.429400 -6.499543 0.000000\n2.429400 6.499543 0.000000\n0.000000 0.000000 4.952369\nIn I\n2 2\ndirect\n0.395410 0.604590 0.750000 In\n0.604590 0.395410 0.250000 In\n0.142791 0.857209 0.750000 I\n0.857209 0.142791 0.250000 I\n",
"nsites": 4,
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"density": 5.133000138027742,
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},
{
"id": "mp-541001",
"created_at": "2022-09-04T14:46:16.369167Z",
"structure_string": "Li4 In4 I16\n1.0\n7.880475 0.000000 0.000000\n0.000000 8.389932 0.000000\n0.000000 0.749134 15.435255\nLi In I\n4 4 16\ndirect\n0.012496 0.852249 0.375679 Li\n0.512496 0.147751 0.124321 Li\n0.987504 0.147751 0.624321 Li\n0.487504 0.852249 0.875679 Li\n0.174643 0.699167 0.599677 In\n0.674643 0.300833 0.900323 In\n0.825357 0.300833 0.400323 In\n0.325357 0.699167 0.099677 In\n0.315911 0.687355 0.437107 I\n0.815911 0.312645 0.062893 I\n0.684089 0.312645 0.562893 I\n0.184089 0.687355 0.937107 I\n0.147812 0.175425 0.436365 I\n0.647812 0.824575 0.063635 I\n0.852188 0.824575 0.563635 I\n0.352188 0.175425 0.936365 I\n0.324065 0.941346 0.690267 I\n0.824065 0.058654 0.809733 I\n0.675935 0.058654 0.309733 I\n0.175935 0.941346 0.190267 I\n0.180381 0.415885 0.696215 I\n0.680381 0.584115 0.803785 I\n0.819619 0.584115 0.303785 I\n0.319619 0.415885 0.196215 I\n",
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{
"id": "mp-1228359",
"created_at": "2022-09-04T14:39:35.880920Z",
"structure_string": "Ba5 Al3 Cu2\n1.0\n-2.824259 -4.891760 0.000000\n5.648518 0.000000 0.000000\n2.824259 1.630587 12.781524\nBa Al Cu\n5 3 2\ndirect\n0.826700 0.173300 0.480101 Ba\n0.093414 0.906586 0.280241 Ba\n0.999153 0.000847 0.997459 Ba\n0.632768 0.367232 0.898303 Ba\n0.528960 0.471040 0.586880 Ba\n0.078727 0.921273 0.738071 Al\n0.580617 0.921273 0.738071 Al\n0.078727 0.419383 0.738071 Al\n0.190939 0.809061 0.572818 Cu\n0.361395 0.638605 0.084184 Cu\n",
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{
"id": "mp-1183067",
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"structure_string": "Ac2 Zn1 Hg1\n1.0\n0.000000 3.987525 3.987525\n3.987525 0.000000 3.987525\n3.987525 3.987525 0.000000\nAc Zn Hg\n2 1 1\ndirect\n0.750000 0.750000 0.750000 Ac\n0.250000 0.250000 0.250000 Ac\n0.000000 0.000000 0.000000 Zn\n0.500000 0.500000 0.500000 Hg\n",
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{
"id": "mp-30474",
"created_at": "2022-09-04T14:48:00.259385Z",
"structure_string": "Ca22 Ga14\n1.0\n0.000000 8.057269 8.057269\n8.057269 0.000000 8.057269\n8.057269 8.057269 0.000000\nCa Ga\n22 14\ndirect\n0.000000 0.000000 0.000000 Ca\n0.500000 0.500000 0.500000 Ca\n0.129609 0.129609 0.129609 Ca\n0.388826 0.870391 0.870391 Ca\n0.870391 0.388826 0.870391 Ca\n0.870391 0.870391 0.388826 Ca\n0.129609 0.611174 0.129609 Ca\n0.129609 0.129609 0.611174 Ca\n0.611174 0.129609 0.129609 Ca\n0.870391 0.870391 0.870391 Ca\n0.500000 0.834943 0.500000 Ca\n0.834943 0.500000 0.500000 Ca\n0.500000 0.834943 0.165057 Ca\n0.165057 0.500000 0.834943 Ca\n0.834943 0.500000 0.165057 Ca\n0.500000 0.500000 0.834943 Ca\n0.165057 0.834943 0.500000 Ca\n0.500000 0.165057 0.834943 Ca\n0.500000 0.500000 0.165057 Ca\n0.834943 0.165057 0.500000 Ca\n0.165057 0.500000 0.500000 Ca\n0.500000 0.165057 0.500000 Ca\n0.219168 0.780832 0.219168 Ga\n0.219168 0.780832 0.780832 Ga\n0.780832 0.219168 0.219168 Ga\n0.780832 0.780832 0.219168 Ga\n0.219168 0.219168 0.780832 Ga\n0.780832 0.219168 0.780832 Ga\n0.309388 0.309387 0.309387 Ga\n0.928162 0.690613 0.690613 Ga\n0.690613 0.928162 0.690613 Ga\n0.690613 0.690613 0.928162 Ga\n0.309387 0.071838 0.309387 Ga\n0.309387 0.309387 0.071838 Ga\n0.071838 0.309387 0.309387 Ga\n0.690613 0.690613 0.690612 Ga\n",
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{
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"created_at": "2022-09-04T14:39:23.928292Z",
"structure_string": "Mg8 Al12\n1.0\n6.444701 0.000000 0.000000\n0.000000 6.444701 0.000000\n-3.222350 -3.222350 9.607769\nMg Al\n8 12\ndirect\n0.293372 0.517345 0.586744 Mg\n0.293372 0.069399 0.586744 Mg\n0.319399 0.043372 0.086744 Mg\n0.956628 0.680601 0.913256 Mg\n0.956628 0.232655 0.913256 Mg\n0.767345 0.043372 0.086744 Mg\n0.930601 0.706628 0.413256 Mg\n0.482655 0.706628 0.413256 Mg\n0.803187 0.090712 0.606374 Al\n0.803187 0.515663 0.606374 Al\n0.765663 0.553187 0.106374 Al\n0.446813 0.234337 0.893626 Al\n0.446813 0.659288 0.893626 Al\n0.340712 0.553187 0.106374 Al\n0.484337 0.196813 0.393626 Al\n0.909288 0.196813 0.393626 Al\n0.125000 0.375000 0.250000 Al\n0.125000 0.875000 0.250000 Al\n0.125000 0.875000 0.750000 Al\n0.625000 0.875000 0.750000 Al\n",
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{
"id": "mp-1016620",
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"structure_string": "Mg12 Cr2 Bi2\n1.0\n5.207084 0.000000 0.000000\n0.000000 6.339361 0.000000\n0.000000 0.000000 11.035442\nMg Cr Bi\n12 2 2\ndirect\n0.500000 0.749032 0.916346 Mg\n0.500000 0.250968 0.916346 Mg\n0.000000 0.260896 0.582423 Mg\n0.000000 0.739104 0.582423 Mg\n0.000000 0.500000 0.830355 Mg\n0.000000 0.000000 0.837826 Mg\n0.500000 0.249032 0.416346 Mg\n0.500000 0.750968 0.416346 Mg\n0.000000 0.760896 0.082423 Mg\n0.000000 0.239104 0.082423 Mg\n0.000000 0.000000 0.330355 Mg\n0.000000 0.500000 0.337826 Mg\n0.500000 0.500000 0.666808 Cr\n0.500000 0.000000 0.166808 Cr\n0.500000 0.000000 0.667468 Bi\n0.500000 0.500000 0.167468 Bi\n",
"nsites": 16,
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"formation_energy_per_atom": null,
"energy_uncorrected": -44.69054398,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.2450003,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:32.891000Z",
"spacegroup": 38
}
]
}