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{
"id": "mp-1521350",
"created_at": "2022-09-04T14:47:59.615333Z",
"structure_string": "K1 Gd1 Ti4 O12\n1.0\n0.000000 -3.885570 -3.869574\n0.000000 -3.885570 3.869574\n-7.786351 0.000000 0.000000\nK Gd Ti O\n1 1 4 12\ndirect\n0.990720 0.009280 0.000000 K\n0.518875 0.481125 0.500000 Gd\n0.495916 0.990874 0.243498 Ti\n0.495916 0.990874 0.756502 Ti\n0.009126 0.504084 0.756502 Ti\n0.009126 0.504084 0.243498 Ti\n0.249285 0.250934 0.269993 O\n0.749066 0.750715 0.269993 O\n0.749066 0.750715 0.730007 O\n0.249285 0.250934 0.730007 O\n0.269821 0.730179 0.287875 O\n0.732464 0.267536 0.254652 O\n0.732464 0.267536 0.745348 O\n0.269821 0.730179 0.712125 O\n0.486403 0.990443 0.000000 O\n0.515356 0.038367 0.500000 O\n0.009557 0.513597 0.000000 O\n0.961633 0.484644 0.500000 O\n",
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{
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"updated_at": "2021-11-28T01:38:26.582000Z",
"spacegroup": 127
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{
"id": "mp-181",
"created_at": "2022-09-04T14:47:59.626391Z",
"structure_string": "K3 Ga9\n1.0\n-3.179423 3.179423 7.483472\n3.179423 -3.179423 7.483472\n3.179423 3.179423 -7.483472\nK Ga\n3 9\ndirect\n0.126662 0.626662 0.500000 K\n0.373338 0.873338 0.500000 K\n0.000000 0.000000 0.000000 K\n0.778169 0.572330 0.794162 Ga\n0.015993 0.221831 0.794162 Ga\n0.697774 0.392377 0.305397 Ga\n0.607623 0.913021 0.305397 Ga\n0.607623 0.302226 0.694603 Ga\n0.086979 0.392377 0.694603 Ga\n0.778169 0.984007 0.205838 Ga\n0.427670 0.221831 0.205838 Ga\n0.500000 0.500000 0.000000 Ga\n",
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"volume": 302.593609989588,
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"formula_full": "K3 Ga9",
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"spacegroup": 119
},
{
"id": "mp-13932",
"created_at": "2022-09-04T14:47:59.632620Z",
"structure_string": "Ba2 Dy1 Re1 O6\n1.0\n0.000000 4.237089 4.237089\n4.237089 0.000000 4.237089\n4.237089 4.237089 0.000000\nBa Dy Re O\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Ba\n0.500000 0.500000 0.500000 Dy\n0.000000 0.000000 0.000000 Re\n0.764943 0.764943 0.235057 O\n0.235057 0.235057 0.764943 O\n0.235057 0.764943 0.235057 O\n0.764943 0.235057 0.764943 O\n0.764943 0.235057 0.235057 O\n0.235057 0.764943 0.764943 O\n",
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"density_atomic": 0.06573054678281444,
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"formula_full": "Ba2 Dy1 Re1 O6",
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"formula_anonymous": "ABC2D6",
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{
"id": "mp-33297",
"created_at": "2022-09-04T14:47:59.635152Z",
"structure_string": "Mg4 Ti2 O8\n1.0\n-3.005378 3.015263 4.266567\n3.005378 -3.015263 4.266567\n3.005378 3.015263 -4.266567\nMg Ti O\n4 2 8\ndirect\n0.885832 0.135832 0.750000 Mg\n0.500000 0.500000 0.500000 Mg\n0.500000 0.000000 0.000000 Mg\n0.114168 0.864168 0.250000 Mg\n0.000000 0.500000 0.500000 Ti\n0.500000 0.500000 0.000000 Ti\n0.748484 0.274338 0.025854 O\n0.748484 0.722630 0.474146 O\n0.287662 0.272648 0.015014 O\n0.757634 0.272648 0.484986 O\n0.242366 0.727352 0.515014 O\n0.251516 0.277370 0.525854 O\n0.712338 0.727352 0.984986 O\n0.251516 0.725662 0.974146 O\n",
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"elements": [
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"density": 3.446057598898706,
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"volume": 154.65460738797196,
"volume_molar": 6.6525129633778795,
"formula_full": "Mg4 Ti2 O8",
"formula_reduced": "Mg2TiO4",
"formula_anonymous": "AB2C4",
"energy": -107.43384947,
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"spacegroup": 74
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{
"id": "mp-540866",
"created_at": "2022-09-04T14:47:59.638281Z",
"structure_string": "Na12 Mg4 C8 S2 O32\n1.0\n0.000000 7.113369 7.113369\n7.113369 0.000000 7.113369\n7.113369 7.113369 0.000000\nNa Mg C S O\n12 4 8 2 32\ndirect\n0.972836 0.972836 0.527164 Na\n0.722836 0.277164 0.277164 Na\n0.277164 0.722836 0.722836 Na\n0.722836 0.722836 0.277164 Na\n0.722836 0.277164 0.722836 Na\n0.277164 0.722836 0.277164 Na\n0.527164 0.972836 0.527164 Na\n0.527164 0.972836 0.972836 Na\n0.972836 0.527164 0.527164 Na\n0.972836 0.527164 0.972836 Na\n0.277164 0.277164 0.722836 Na\n0.527164 0.527164 0.972836 Na\n0.125000 0.625000 0.125000 Mg\n0.125000 0.125000 0.625000 Mg\n0.625000 0.125000 0.125000 Mg\n0.125000 0.125000 0.125000 Mg\n0.343771 0.968687 0.343771 C\n0.906229 0.906229 0.281313 C\n0.281313 0.906229 0.906229 C\n0.906229 0.906229 0.906229 C\n0.968687 0.343771 0.343771 C\n0.343771 0.343771 0.343771 C\n0.343771 0.343771 0.968687 C\n0.906229 0.281313 0.906229 C\n0.750000 0.750000 0.750000 S\n0.500000 0.500000 0.500000 S\n0.689077 0.932770 0.689077 O\n0.560923 0.560923 0.317230 O\n0.317230 0.560923 0.560923 O\n0.560923 0.560923 0.560923 O\n0.932770 0.689077 0.689077 O\n0.689077 0.689077 0.689077 O\n0.689077 0.689077 0.932770 O\n0.560923 0.317230 0.560923 O\n0.270223 0.966470 0.493085 O\n0.979777 0.979777 0.283530 O\n0.283530 0.756915 0.979777 O\n0.979777 0.756915 0.979777 O\n0.756915 0.979777 0.283530 O\n0.756915 0.979777 0.979777 O\n0.283530 0.979777 0.979777 O\n0.493085 0.966470 0.270223 O\n0.270223 0.966470 0.270223 O\n0.966470 0.270223 0.493085 O\n0.270223 0.270223 0.493085 O\n0.966470 0.493085 0.270223 O\n0.493085 0.270223 0.966470 O\n0.270223 0.270223 0.966470 O\n0.270223 0.493085 0.270223 O\n0.283530 0.979777 0.756915 O\n0.979777 0.979777 0.756915 O\n0.979777 0.756915 0.283530 O\n0.979777 0.283530 0.756915 O\n0.756915 0.283530 0.979777 O\n0.979777 0.283530 0.979777 O\n0.493085 0.270223 0.270223 O\n0.966470 0.270223 0.270223 O\n0.270223 0.493085 0.966470 O\n",
"nsites": 58,
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"formula_full": "Na12 Mg4 C8 S2 O32",
"formula_reduced": "Na6Mg2C4SO16",
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{
"id": "mp-1187563",
"created_at": "2022-09-04T14:47:59.640996Z",
"structure_string": "Yb1 Dy1 Pt2\n1.0\n0.000000 3.460102 3.460102\n3.460102 0.000000 3.460102\n3.460102 3.460102 0.000000\nYb Dy Pt\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Yb\n0.500000 0.500000 0.500000 Dy\n0.250000 0.250000 0.250000 Pt\n0.750000 0.750000 0.750000 Pt\n",
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{
"id": "mp-1234474",
"created_at": "2022-09-04T14:47:59.647139Z",
"structure_string": "Mg1 Zn4 Sn4 O8\n1.0\n3.205745 -0.163028 0.631587\n0.952802 10.245609 0.847285\n-0.267407 0.334902 9.125356\nMg Zn Sn O\n1 4 4 8\ndirect\n0.138025 0.972163 0.103088 Mg\n0.520374 0.031948 0.345715 Zn\n0.323475 0.996092 0.749366 Zn\n0.699888 0.743630 0.951048 Zn\n0.676349 0.213284 0.946534 Zn\n0.867420 0.265779 0.563862 Sn\n0.025129 0.434472 0.162197 Sn\n0.195590 0.500225 0.782673 Sn\n0.998959 0.770881 0.506287 Sn\n0.441155 0.874641 0.592580 O\n0.150172 0.328942 0.958271 O\n0.079926 0.597996 0.990284 O\n0.426018 0.170300 0.472587 O\n0.798678 0.114551 0.757885 O\n0.616575 0.073701 0.111189 O\n0.050276 0.919307 0.323609 O\n0.228122 0.862676 0.937010 O\n",
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"formula_full": "Mg1 Zn4 Sn4 O8",
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{
"id": "mp-1192554",
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"structure_string": "Cs8 Cd4 Br16\n1.0\n0.000000 -8.208784 0.000000\n-10.473083 0.000000 0.000000\n0.000000 0.000000 -14.413665\nCs Cd Br\n8 4 16\ndirect\n0.750000 0.376356 0.592551 Cs\n0.750000 0.876356 0.907449 Cs\n0.250000 0.623644 0.407449 Cs\n0.250000 0.123644 0.092551 Cs\n0.750000 0.516865 0.175231 Cs\n0.750000 0.016865 0.324769 Cs\n0.250000 0.483135 0.824769 Cs\n0.250000 0.983135 0.675231 Cs\n0.750000 0.276185 0.923236 Cd\n0.750000 0.776185 0.576764 Cd\n0.250000 0.723815 0.076764 Cd\n0.250000 0.223815 0.423236 Cd\n0.750000 0.526548 0.913251 Br\n0.750000 0.026548 0.586749 Br\n0.250000 0.473452 0.086749 Br\n0.250000 0.973452 0.413251 Br\n0.750000 0.180268 0.093000 Br\n0.750000 0.680268 0.407000 Br\n0.250000 0.819732 0.907000 Br\n0.250000 0.319732 0.593000 Br\n0.010093 0.178400 0.843687 Br\n0.489907 0.678400 0.656313 Br\n0.510092 0.821600 0.156313 Br\n0.989908 0.321600 0.343687 Br\n0.989908 0.821600 0.156313 Br\n0.510092 0.321600 0.343687 Br\n0.489907 0.178400 0.843687 Br\n0.010093 0.678400 0.656313 Br\n",
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"volume": 1239.1611742081777,
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"formula_full": "Cs8 Cd4 Br16",
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{
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"structure_string": "Yb2 In4 Au2\n1.0\n2.294446 -5.411091 0.000000\n2.294446 5.411091 0.000000\n0.000000 0.000000 7.722249\nYb In Au\n2 4 2\ndirect\n0.075850 0.924150 0.250000 Yb\n0.924150 0.075850 0.750000 Yb\n0.634128 0.365872 0.549980 In\n0.365872 0.634128 0.450020 In\n0.634128 0.365872 0.950020 In\n0.365872 0.634128 0.049980 In\n0.211065 0.788935 0.750000 Au\n0.788935 0.211065 0.250000 Au\n",
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{
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"updated_at": "2021-11-28T01:38:29.919000Z",
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},
{
"id": "mp-1187998",
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"formula_full": "Yb3 Pa1",
"formula_reduced": "Yb3Pa",
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"updated_at": "2021-11-28T01:38:31.505000Z",
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}
]
}