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{
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{
"id": "mp-551456",
"created_at": "2022-09-04T14:46:16.161662Z",
"structure_string": "Ba2 Cu1 Cl1 O2\n1.0\n9.689505 -2.165161 0.000000\n9.689505 2.165161 0.000000\n9.205691 0.000000 3.718830\nBa Cu Cl O\n2 1 1 2\ndirect\n0.745134 0.745134 0.745134 Ba\n0.254866 0.254866 0.254866 Ba\n0.500000 0.500000 0.500000 Cu\n0.000000 0.000000 0.000000 Cl\n0.563016 0.563016 0.563016 O\n0.436984 0.436984 0.436984 O\n",
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{
"id": "mp-605166",
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"structure_string": "K4 Dy4 H8 C8 S4 O36\n1.0\n8.651539 0.000000 0.000000\n0.000000 6.597088 0.000000\n0.000000 5.586695 13.792716\nK Dy H C S O\n4 4 8 8 4 36\ndirect\n0.655078 0.036745 0.695808 K\n0.844922 0.036745 0.195808 K\n0.155078 0.963255 0.804192 K\n0.344922 0.963255 0.304192 K\n0.738645 0.334578 0.411146 Dy\n0.238645 0.665422 0.088854 Dy\n0.761355 0.334578 0.911146 Dy\n0.261355 0.665422 0.588854 Dy\n0.544691 0.034826 0.073324 H\n0.044691 0.965174 0.426676 H\n0.468894 0.733250 0.921895 H\n0.455309 0.965174 0.926676 H\n0.968894 0.266750 0.578105 H\n0.955309 0.034826 0.573324 H\n0.531106 0.266750 0.078105 H\n0.031106 0.733250 0.421895 H\n0.970769 0.631579 0.732119 C\n0.029231 0.368421 0.267881 C\n0.966182 0.412099 0.719785 C\n0.033818 0.587901 0.280215 C\n0.466182 0.587901 0.780215 C\n0.529231 0.631579 0.232119 C\n0.533818 0.412099 0.219785 C\n0.470769 0.368421 0.767881 C\n0.162926 0.256563 0.977714 S\n0.662926 0.743437 0.522286 S\n0.337074 0.256563 0.477714 S\n0.837074 0.743437 0.022286 S\n0.770671 0.955343 0.955676 O\n0.443445 0.778791 0.173154 O\n0.767063 0.563473 0.998275 O\n0.732937 0.563473 0.498275 O\n0.892721 0.649387 0.800559 O\n0.056555 0.778791 0.673154 O\n0.444268 0.391939 0.155438 O\n0.906315 0.179852 0.549543 O\n0.943445 0.221209 0.326846 O\n0.107279 0.350613 0.199441 O\n0.695290 0.709776 0.623994 O\n0.123300 0.732471 0.225111 O\n0.392721 0.350613 0.699441 O\n0.991282 0.252515 0.993881 O\n0.593685 0.179852 0.049543 O\n0.376700 0.732471 0.725111 O\n0.623300 0.267529 0.274889 O\n0.804710 0.709776 0.123994 O\n0.093685 0.820148 0.450457 O\n0.304710 0.290224 0.376006 O\n0.944268 0.608061 0.344562 O\n0.607279 0.649387 0.300559 O\n0.267063 0.436527 0.501725 O\n0.729329 0.955343 0.455676 O\n0.055732 0.391939 0.655438 O\n0.555732 0.608061 0.844562 O\n0.232937 0.436527 0.001725 O\n0.270671 0.044657 0.544324 O\n0.876700 0.267529 0.774889 O\n0.508718 0.252515 0.493881 O\n0.008718 0.747485 0.006119 O\n0.229329 0.044657 0.044324 O\n0.195290 0.290224 0.876006 O\n0.406315 0.820148 0.950457 O\n0.556555 0.221209 0.826846 O\n0.491282 0.747485 0.506119 O\n",
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{
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"created_at": "2022-09-04T14:46:16.191220Z",
"structure_string": "Li1 Mn5 O3 F5\n1.0\n5.558423 -3.227072 0.000000\n5.558423 3.227072 0.000000\n3.684871 0.000000 5.266097\nLi Mn O F\n1 5 3 5\ndirect\n0.246755 0.246755 0.246755 Li\n0.016336 0.016336 0.016336 Mn\n0.621513 0.621513 0.110101 Mn\n0.110101 0.621513 0.621513 Mn\n0.631858 0.631858 0.631858 Mn\n0.621513 0.110101 0.621513 Mn\n0.868446 0.868446 0.405110 O\n0.405110 0.868446 0.868446 O\n0.868446 0.405110 0.868446 O\n0.375755 0.375755 0.375755 F\n0.382398 0.844639 0.382398 F\n0.382398 0.382398 0.844639 F\n0.844639 0.382398 0.382398 F\n0.874731 0.874731 0.874731 F\n",
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{
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{
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{
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{
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"structure_string": "Ba2 La4 Se8\n1.0\n-4.669130 4.669130 4.640119\n4.669130 -4.669130 4.640119\n4.669130 4.669130 -4.640119\nBa La Se\n2 4 8\ndirect\n0.750000 0.250000 0.500000 Ba\n0.500000 0.500000 0.000000 Ba\n0.998651 0.375000 0.123651 La\n0.625000 0.748651 0.623651 La\n0.251349 0.875000 0.876349 La\n0.125000 0.001349 0.376349 La\n0.516426 0.106130 0.746289 Se\n0.893870 0.640159 0.410296 Se\n0.356130 0.266426 0.246289 Se\n0.733574 0.979863 0.089704 Se\n0.890159 0.643870 0.910296 Se\n0.229863 0.483574 0.589704 Se\n0.359841 0.770137 0.253711 Se\n0.020137 0.109841 0.753711 Se\n",
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"elements": [
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],
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"density_atomic": 0.03459927462925844,
"volume": 404.63276036894354,
"volume_molar": 17.405395993208053,
"formula_full": "Ba2 La4 Se8",
"formula_reduced": "Ba(LaSe2)2",
"formula_anonymous": "AB2C4",
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"updated_at": "2021-11-28T01:37:31.098000Z",
"spacegroup": 122
},
{
"id": "mp-7212",
"created_at": "2022-09-04T14:46:16.190064Z",
"structure_string": "Cs2 Sm2 Hg2 Se6\n1.0\n2.185259 -8.204065 0.000000\n2.185259 8.204065 0.000000\n0.000000 0.000000 11.312992\nCs Sm Hg Se\n2 2 2 6\ndirect\n0.744703 0.255297 0.250000 Cs\n0.255297 0.744703 0.750000 Cs\n0.000000 0.000000 0.500000 Sm\n0.000000 0.000000 0.000000 Sm\n0.543330 0.456670 0.750000 Hg\n0.456670 0.543330 0.250000 Hg\n0.061490 0.938510 0.250000 Se\n0.938510 0.061490 0.750000 Se\n0.619718 0.380282 0.544812 Se\n0.619718 0.380282 0.955188 Se\n0.380282 0.619718 0.044812 Se\n0.380282 0.619718 0.455188 Se\n",
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"elements": [
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"Se"
],
"chemical_system": "Cs-Hg-Se-Sm",
"density": 5.900862462338827,
"density_atomic": 0.02958296912316909,
"volume": 405.6387967697846,
"volume_molar": 20.356782765538973,
"formula_full": "Cs2 Sm2 Hg2 Se6",
"formula_reduced": "CsSmHgSe3",
"formula_anonymous": "ABCD3",
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"updated_at": "2021-11-28T01:37:33.822000Z",
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{
"id": "mp-1100558",
"created_at": "2022-09-04T14:46:16.190440Z",
"structure_string": "Li9 Mn7 O16\n1.0\n5.080861 0.000000 0.000000\n-1.342942 5.840864 0.000000\n-2.041112 -0.855616 9.988791\nLi Mn O\n9 7 16\ndirect\n0.500000 0.000000 0.000000 Li\n0.988721 0.869772 0.121553 Li\n0.011279 0.130228 0.878447 Li\n0.498560 0.737623 0.246076 Li\n0.997705 0.624853 0.371848 Li\n0.500000 0.500000 0.500000 Li\n0.002295 0.375147 0.628152 Li\n0.501440 0.262377 0.753924 Li\n0.500000 0.500000 0.000000 Li\n0.995432 0.611289 0.878592 Mn\n0.004568 0.388711 0.121408 Mn\n0.506357 0.263128 0.243505 Mn\n0.005170 0.129188 0.373144 Mn\n0.500000 0.000000 0.500000 Mn\n0.994830 0.870812 0.626856 Mn\n0.493643 0.736872 0.756495 Mn\n0.214969 0.660405 0.058824 O\n0.770948 0.557439 0.181116 O\n0.751134 0.802874 0.924657 O\n0.254400 0.438209 0.297646 O\n0.755403 0.305220 0.422349 O\n0.253377 0.181450 0.553144 O\n0.749219 0.050554 0.675625 O\n0.224198 0.897818 0.815235 O\n0.785031 0.339595 0.941176 O\n0.248866 0.197126 0.075343 O\n0.229052 0.442561 0.818884 O\n0.775802 0.102182 0.184765 O\n0.250781 0.949446 0.324375 O\n0.746623 0.818550 0.446856 O\n0.244597 0.694780 0.577651 O\n0.745600 0.561791 0.702354 O\n",
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"nelements": 3,
"elements": [
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"Mn",
"O"
],
"chemical_system": "Li-Mn-O",
"density": 3.938156529173296,
"density_atomic": 0.10794999935063451,
"volume": 296.43353582671335,
"volume_molar": 5.578638996040533,
"formula_full": "Li9 Mn7 O16",
"formula_reduced": "Li9Mn7O16",
"formula_anonymous": "A7B9C16",
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"energy_per_atom": -7.1516076234375,
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"energy_uncorrected": -206.18344395,
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"updated_at": "2021-11-28T01:37:24.704000Z",
"spacegroup": 2
},
{
"id": "mp-1025549",
"created_at": "2022-09-04T14:46:16.192013Z",
"structure_string": "Tl3 V1 Se4\n1.0\n-3.958201 3.958201 3.958201\n3.958201 -3.958201 3.958201\n3.958201 3.958201 -3.958201\nTl V Se\n3 1 4\ndirect\n0.000000 0.500000 0.500000 Tl\n0.500000 0.000000 0.500000 Tl\n0.500000 0.500000 0.000000 Tl\n0.000000 0.000000 0.000000 V\n0.334840 0.000000 0.000000 Se\n0.000000 0.334840 0.000000 Se\n0.000000 0.000000 0.334840 Se\n0.665160 0.665160 0.665160 Se\n",
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"elements": [
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],
"chemical_system": "Se-Tl-V",
"density": 6.559809804492353,
"density_atomic": 0.032250500812716326,
"volume": 248.05816338968637,
"volume_molar": 18.673014707497128,
"formula_full": "Tl3 V1 Se4",
"formula_reduced": "Tl3VSe4",
"formula_anonymous": "AB3C4",
"energy": -36.44315584,
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"updated_at": "2021-11-28T01:37:25.837000Z",
"spacegroup": 217
}
]
}