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{
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{
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{
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"structure_string": "Rb6 Mn6 Cl18\n1.0\n3.616786 -6.264457 0.000000\n3.616786 6.264457 0.000000\n0.000000 0.000000 17.974335\nRb Mn Cl\n6 6 18\ndirect\n0.000000 0.000000 0.250000 Rb\n0.333333 0.666667 0.416683 Rb\n0.666667 0.333333 0.583317 Rb\n0.000000 0.000000 0.750000 Rb\n0.666667 0.333333 0.916683 Rb\n0.333333 0.666667 0.083317 Rb\n0.333333 0.666667 0.661352 Mn\n0.666667 0.333333 0.161352 Mn\n0.333333 0.666667 0.838648 Mn\n0.000000 0.000000 0.000000 Mn\n0.666667 0.333333 0.338648 Mn\n0.000000 0.000000 0.500000 Mn\n0.165526 0.834474 0.917800 Cl\n0.165526 0.331052 0.582200 Cl\n0.834474 0.165526 0.082200 Cl\n0.016619 0.508309 0.750000 Cl\n0.668948 0.834474 0.582200 Cl\n0.508309 0.491691 0.250000 Cl\n0.834474 0.668948 0.417800 Cl\n0.331052 0.165526 0.082200 Cl\n0.331052 0.165526 0.417800 Cl\n0.983381 0.491691 0.250000 Cl\n0.491691 0.983381 0.750000 Cl\n0.834474 0.668948 0.082200 Cl\n0.834474 0.165526 0.417800 Cl\n0.668948 0.834474 0.917800 Cl\n0.491691 0.508309 0.750000 Cl\n0.165526 0.331052 0.917800 Cl\n0.165526 0.834474 0.582200 Cl\n0.508309 0.016619 0.250000 Cl\n",
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{
"id": "mp-1185151",
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"structure_string": "K2 Sn6\n1.0\n3.783341 -6.552939 0.000000\n3.783341 6.552939 0.000000\n0.000000 0.000000 5.221231\nK Sn\n2 6\ndirect\n0.333333 0.666667 0.750000 K\n0.666667 0.333333 0.250000 K\n0.140980 0.281960 0.250000 Sn\n0.718040 0.859020 0.250000 Sn\n0.140980 0.859020 0.250000 Sn\n0.859020 0.718040 0.750000 Sn\n0.281960 0.140980 0.750000 Sn\n0.859020 0.140980 0.750000 Sn\n",
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{
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"structure_string": "Lu4 Ni34\n1.0\n4.107223 -7.113918 0.000000\n4.107223 7.113918 0.000000\n0.000000 0.000000 7.999953\nLu Ni\n4 34\ndirect\n0.000000 0.000000 0.250000 Lu\n0.000000 0.000000 0.750000 Lu\n0.333333 0.666667 0.750000 Lu\n0.666667 0.333333 0.250000 Lu\n0.333333 0.666667 0.398095 Ni\n0.666667 0.333333 0.601905 Ni\n0.666667 0.333333 0.898095 Ni\n0.333333 0.666667 0.101905 Ni\n0.500000 0.500000 0.500000 Ni\n0.500000 0.000000 0.500000 Ni\n0.000000 0.500000 0.500000 Ni\n0.500000 0.500000 0.000000 Ni\n0.500000 0.000000 0.000000 Ni\n0.000000 0.500000 0.000000 Ni\n0.327938 0.365809 0.250000 Ni\n0.634191 0.962128 0.250000 Ni\n0.037872 0.672062 0.250000 Ni\n0.634191 0.672062 0.250000 Ni\n0.037872 0.365809 0.250000 Ni\n0.327938 0.962128 0.250000 Ni\n0.672062 0.634191 0.750000 Ni\n0.365809 0.037872 0.750000 Ni\n0.962128 0.327938 0.750000 Ni\n0.365809 0.327938 0.750000 Ni\n0.962128 0.634191 0.750000 Ni\n0.672062 0.037872 0.750000 Ni\n0.165357 0.834643 0.519306 Ni\n0.165357 0.330714 0.519306 Ni\n0.669286 0.834643 0.519306 Ni\n0.834643 0.165357 0.480694 Ni\n0.834643 0.669286 0.480694 Ni\n0.330714 0.165357 0.480694 Ni\n0.834643 0.165357 0.019306 Ni\n0.834643 0.669286 0.019306 Ni\n0.330714 0.165357 0.019306 Ni\n0.165357 0.834643 0.980694 Ni\n0.165357 0.330714 0.980694 Ni\n0.669286 0.834643 0.980694 Ni\n",
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{
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{
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"structure_string": "Bi4 N6 Cl18\n1.0\n4.474960 -7.750858 0.000000\n4.474960 7.750858 0.000000\n0.000000 0.000000 20.479412\nBi N Cl\n4 6 18\ndirect\n0.333333 0.666667 0.341577 Bi\n0.666667 0.333333 0.658423 Bi\n0.666667 0.333333 0.841577 Bi\n0.333333 0.666667 0.158423 Bi\n0.000000 0.000000 0.250000 N\n0.000000 0.000000 0.750000 N\n0.666667 0.333333 0.411472 N\n0.333333 0.666667 0.588528 N\n0.333333 0.666667 0.911472 N\n0.666667 0.333333 0.088528 N\n0.462941 0.537059 0.250000 Cl\n0.462941 0.925883 0.250000 Cl\n0.074117 0.537059 0.250000 Cl\n0.537059 0.462941 0.750000 Cl\n0.537059 0.074117 0.750000 Cl\n0.925883 0.462941 0.750000 Cl\n0.194550 0.805450 0.399038 Cl\n0.194550 0.389100 0.399038 Cl\n0.610900 0.805450 0.399038 Cl\n0.805450 0.194550 0.600962 Cl\n0.805450 0.610900 0.600962 Cl\n0.389100 0.194550 0.600962 Cl\n0.805450 0.194550 0.899038 Cl\n0.805450 0.610900 0.899038 Cl\n0.389100 0.194550 0.899038 Cl\n0.194550 0.805450 0.100962 Cl\n0.194550 0.389100 0.100962 Cl\n0.610900 0.805450 0.100962 Cl\n",
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"elements": [
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],
"chemical_system": "Bi-Cl-N",
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"density_atomic": 0.01970931880572873,
"volume": 1420.6477796615422,
"volume_molar": 30.554788926797404,
"formula_full": "Bi4 N6 Cl18",
"formula_reduced": "Bi2(NCl3)3",
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"energy_uncorrected": -79.07092925,
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"updated_at": "2021-11-28T01:34:45.310000Z",
"spacegroup": 194
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{
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"created_at": "2022-09-04T14:39:21.390200Z",
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"density": 9.211127117705319,
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"formula_full": "Er2 Tm6",
"formula_reduced": "ErTm3",
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"updated_at": "2021-11-28T01:34:43.072000Z",
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},
{
"id": "mp-1183518",
"created_at": "2022-09-04T14:39:22.235432Z",
"structure_string": "Ca6 W2\n1.0\n3.540651 -6.132588 0.000000\n3.540651 6.132588 0.000000\n0.000000 0.000000 5.422913\nCa W\n6 2\ndirect\n0.179338 0.358677 0.250000 Ca\n0.641323 0.820662 0.250000 Ca\n0.179338 0.820662 0.250000 Ca\n0.820662 0.641323 0.750000 Ca\n0.358677 0.179338 0.750000 Ca\n0.820662 0.179338 0.750000 Ca\n0.333333 0.666667 0.750000 W\n0.666667 0.333333 0.250000 W\n",
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"elements": [
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"volume": 235.49925756854344,
"volume_molar": 17.7276209744158,
"formula_full": "Ca6 W2",
"formula_reduced": "Ca3W",
"formula_anonymous": "AB3",
"energy": -30.83180891,
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"updated_at": "2021-11-28T01:34:38.572000Z",
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}
]
}