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{
"id": "mp-1016422",
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{
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{
"id": "mp-1217353",
"created_at": "2022-09-04T14:42:44.489017Z",
"structure_string": "Th6 Si2 Ge2\n1.0\n0.000000 0.000000 4.129945\n7.951478 0.020930 0.000000\n0.020930 7.951478 0.000000\nTh Si Ge\n6 2 2\ndirect\n0.000000 0.500000 0.500000 Th\n0.000000 0.000000 0.000000 Th\n0.500000 0.177752 0.677752 Th\n0.500000 0.822248 0.322248 Th\n0.500000 0.316794 0.183206 Th\n0.500000 0.683206 0.816794 Th\n0.000000 0.886823 0.613177 Si\n0.000000 0.113177 0.386823 Si\n0.000000 0.617764 0.117764 Ge\n0.000000 0.382236 0.882236 Ge\n",
"nsites": 10,
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"spacegroup": 65
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{
"id": "mp-1079700",
"created_at": "2022-09-04T14:39:42.459287Z",
"structure_string": "Dy6 Co1 Te2\n1.0\n4.175457 -7.232104 0.000000\n4.175457 7.232104 0.000000\n0.000000 0.000000 3.891224\nDy Co Te\n6 1 2\ndirect\n0.000000 0.401826 0.500000 Dy\n0.598174 0.598174 0.500000 Dy\n0.401826 0.000000 0.500000 Dy\n0.000000 0.763940 0.000000 Dy\n0.236060 0.236060 0.000000 Dy\n0.763940 0.000000 0.000000 Dy\n0.000000 0.000000 0.500000 Co\n0.333333 0.666667 0.000000 Te\n0.666667 0.333333 0.000000 Te\n",
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{
"id": "mp-1028196",
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"structure_string": "Rb1 Ca1 Mg14\n1.0\n6.671555 -0.001272 0.000000\n-3.336879 5.779644 0.000000\n0.000000 0.000000 10.836388\nRb Ca Mg\n1 1 14\ndirect\n0.166741 0.833370 0.125000 Rb\n0.175047 0.337523 0.125000 Ca\n0.163003 0.331501 0.625000 Mg\n0.165071 0.832535 0.625000 Mg\n0.664998 0.331130 0.125000 Mg\n0.669144 0.333674 0.625000 Mg\n0.664998 0.833868 0.125000 Mg\n0.669144 0.835469 0.625000 Mg\n0.342217 0.177679 0.394755 Mg\n0.342217 0.177679 0.855245 Mg\n0.342217 0.664538 0.394755 Mg\n0.342217 0.664538 0.855245 Mg\n0.828122 0.164061 0.377991 Mg\n0.828122 0.164061 0.872009 Mg\n0.818371 0.659186 0.387820 Mg\n0.818371 0.659186 0.862180 Mg\n",
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"volume": 417.79659600348026,
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{
"id": "mp-1232213",
"created_at": "2022-09-04T14:40:52.011368Z",
"structure_string": "Y2 Se4\n1.0\n-2.046406 2.852590 6.710047\n2.046406 -2.852590 6.710047\n2.046406 2.852590 -6.710047\nY Se\n2 4\ndirect\n0.849699 0.849699 0.000000 Y\n0.150301 0.150301 0.000000 Y\n0.706998 0.206998 0.500000 Se\n0.293002 0.793002 0.500000 Se\n0.788104 0.500000 0.288104 Se\n0.211896 0.500000 0.711896 Se\n",
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{
"id": "mp-1185885",
"created_at": "2022-09-04T14:45:31.361853Z",
"structure_string": "Mg1 Hg5\n1.0\n3.708060 0.000000 0.000000\n-1.854030 3.211274 0.000000\n0.000000 0.000000 13.158086\nMg Hg\n1 5\ndirect\n0.666668 0.333334 0.833334 Mg\n0.666668 0.333334 0.159667 Hg\n0.000000 0.000000 0.333333 Hg\n0.666668 0.333334 0.507000 Hg\n0.000000 0.000000 0.681853 Hg\n0.000000 0.000000 0.984813 Hg\n",
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{
"id": "mp-559911",
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"structure_string": "V8 S18 Br8\n1.0\n11.002488 0.000000 0.000000\n0.000000 11.002488 0.000000\n0.000000 0.000000 7.334430\nV S Br\n8 18 8\ndirect\n0.635201 0.135201 0.376533 V\n0.135201 0.635201 0.623467 V\n0.364799 0.864799 0.376533 V\n0.135201 0.364799 0.623467 V\n0.864799 0.635201 0.623467 V\n0.635201 0.864799 0.376533 V\n0.364799 0.135201 0.376533 V\n0.864799 0.364799 0.623467 V\n0.000000 0.288347 0.848929 S\n0.805003 0.000000 0.389134 S\n0.194997 0.000000 0.389134 S\n0.694997 0.500000 0.610866 S\n0.788347 0.500000 0.848929 S\n0.711653 0.000000 0.151071 S\n0.500000 0.000000 0.522987 S\n0.288347 0.000000 0.151071 S\n0.500000 0.305003 0.389134 S\n0.305003 0.500000 0.610866 S\n0.500000 0.788347 0.151071 S\n0.000000 0.805003 0.610866 S\n0.000000 0.500000 0.477013 S\n0.500000 0.694997 0.389134 S\n0.500000 0.211653 0.151071 S\n0.000000 0.194997 0.610866 S\n0.211653 0.500000 0.848929 S\n0.000000 0.711653 0.848929 S\n0.301188 0.801188 0.710089 Br\n0.801188 0.698812 0.289911 Br\n0.698812 0.198812 0.710089 Br\n0.801188 0.301188 0.289911 Br\n0.198812 0.301188 0.289911 Br\n0.301188 0.198812 0.710089 Br\n0.698812 0.801188 0.710089 Br\n0.198812 0.698812 0.289911 Br\n",
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{
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{
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{
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{
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"density_atomic": 0.03829179916529379,
"volume": 182.80676679053855,
"volume_molar": 15.726972592758809,
"formula_full": "Ba2 Cu1 S2 Cl2",
"formula_reduced": "Ba2Cu(SCl)2",
"formula_anonymous": "AB2C2D2",
"energy": -32.65668708,
"energy_per_atom": -4.665241011428571,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -30.422687080000003,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0008293,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:50.813000Z",
"spacegroup": 139
}
]
}