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{
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{
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"structure_string": "Th2 H8 C8 O20\n1.0\n4.309051 5.423161 0.000000\n-4.309051 5.423161 0.000000\n0.000000 0.031140 9.735195\nTh H C O\n2 8 8 20\ndirect\n0.753280 0.246720 0.250000 Th\n0.246720 0.753280 0.750000 Th\n0.362611 0.084684 0.211977 H\n0.915316 0.637389 0.288023 H\n0.637389 0.915316 0.788023 H\n0.084684 0.362611 0.711977 H\n0.484310 0.921402 0.315678 H\n0.078598 0.515690 0.184322 H\n0.515690 0.078598 0.684322 H\n0.921402 0.484310 0.815678 H\n0.904279 0.972090 0.975269 C\n0.027910 0.095721 0.524731 C\n0.095721 0.027910 0.024731 C\n0.972090 0.904279 0.475269 C\n0.403998 0.495706 0.038024 C\n0.504294 0.596002 0.461976 C\n0.596002 0.504294 0.961976 C\n0.495706 0.403998 0.538024 C\n0.487186 0.041517 0.262998 O\n0.958483 0.512814 0.237002 O\n0.512814 0.958483 0.737002 O\n0.041517 0.487186 0.762998 O\n0.422552 0.398863 0.150206 O\n0.601137 0.577448 0.349794 O\n0.577448 0.601137 0.849794 O\n0.398863 0.422552 0.650206 O\n0.756849 0.414956 0.015309 O\n0.585044 0.243151 0.484691 O\n0.243151 0.585044 0.984691 O\n0.414956 0.756849 0.515309 O\n0.087149 0.114497 0.141057 O\n0.885503 0.912851 0.358943 O\n0.912851 0.885503 0.858943 O\n0.114497 0.087149 0.641057 O\n0.755274 0.016271 0.052276 O\n0.983729 0.244726 0.447724 O\n0.244726 0.983729 0.947724 O\n0.016271 0.755274 0.552276 O\n",
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{
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{
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{
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},
{
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"created_at": "2022-09-04T14:43:53.221466Z",
"structure_string": "Ho2 Mn4\n1.0\n0.000000 3.600221 3.600221\n3.600221 0.000000 3.600221\n3.600221 3.600221 0.000000\nHo Mn\n2 4\ndirect\n0.250000 0.250000 0.250000 Ho\n0.000000 0.000000 0.000000 Ho\n0.625000 0.625000 0.125000 Mn\n0.625000 0.125000 0.625000 Mn\n0.125000 0.625000 0.625000 Mn\n0.625000 0.625000 0.625000 Mn\n",
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"elements": [
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"Mn"
],
"chemical_system": "Ho-Mn",
"density": 9.778865519813236,
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"volume_molar": 9.367358253307938,
"formula_full": "Ho2 Mn4",
"formula_reduced": "HoMn2",
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"updated_at": "2021-11-28T01:36:21.903000Z",
"spacegroup": 227
},
{
"id": "mp-1200514",
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"structure_string": "Cu4 B8 P8 H24 O48\n1.0\n7.988088 0.000000 0.000000\n0.000000 13.703957 0.000000\n0.000000 0.000000 8.553393\nCu B P H O\n4 8 8 24 48\ndirect\n0.500000 0.000000 0.500000 Cu\n0.500000 0.500000 0.000000 Cu\n0.000000 0.000000 0.000000 Cu\n0.000000 0.500000 0.500000 Cu\n0.255444 0.824441 0.421913 B\n0.744556 0.324441 0.078087 B\n0.244556 0.175559 0.921913 B\n0.755444 0.675559 0.578087 B\n0.744556 0.175559 0.578087 B\n0.255444 0.675559 0.921913 B\n0.755444 0.824441 0.078087 B\n0.244556 0.324441 0.421913 B\n0.591526 0.795890 0.367705 P\n0.408474 0.295890 0.132295 P\n0.908474 0.204110 0.867705 P\n0.091526 0.704110 0.632295 P\n0.408474 0.204110 0.632295 P\n0.591526 0.704110 0.867705 P\n0.091526 0.795890 0.132295 P\n0.908474 0.295890 0.367705 P\n0.208805 0.971382 0.377943 H\n0.791195 0.471382 0.122057 H\n0.291195 0.028618 0.877943 H\n0.708805 0.528618 0.622057 H\n0.791195 0.028618 0.622057 H\n0.208805 0.528618 0.877943 H\n0.708805 0.971382 0.122057 H\n0.291195 0.471382 0.377943 H\n0.373449 0.885411 0.791550 H\n0.626551 0.385411 0.708450 H\n0.126551 0.114589 0.291550 H\n0.873449 0.614589 0.208450 H\n0.626551 0.114589 0.208450 H\n0.373449 0.614589 0.291550 H\n0.873449 0.885411 0.708450 H\n0.126551 0.385411 0.791550 H\n0.530876 0.941365 0.844116 H\n0.469124 0.441365 0.655884 H\n0.969124 0.058635 0.344116 H\n0.030876 0.558635 0.155884 H\n0.469124 0.058635 0.155884 H\n0.530876 0.558635 0.344116 H\n0.030876 0.941365 0.655884 H\n0.969124 0.441365 0.844116 H\n0.635951 0.885544 0.463064 O\n0.364049 0.385544 0.036936 O\n0.864049 0.114456 0.963064 O\n0.135951 0.614456 0.536936 O\n0.364049 0.114456 0.536936 O\n0.635951 0.614456 0.963064 O\n0.135951 0.885544 0.036936 O\n0.864049 0.385544 0.463064 O\n0.403725 0.765158 0.382053 O\n0.596275 0.265158 0.117947 O\n0.096275 0.234842 0.882053 O\n0.903725 0.734842 0.617947 O\n0.596275 0.234842 0.617947 O\n0.403725 0.734842 0.882053 O\n0.903725 0.765158 0.117947 O\n0.096275 0.265158 0.382053 O\n0.617686 0.806760 0.188511 O\n0.382314 0.306760 0.311489 O\n0.882314 0.193240 0.688511 O\n0.117686 0.693240 0.811489 O\n0.382314 0.193240 0.811489 O\n0.617686 0.693240 0.688511 O\n0.117686 0.806760 0.311489 O\n0.882314 0.306760 0.188511 O\n0.697343 0.705974 0.418746 O\n0.302657 0.205974 0.081254 O\n0.802657 0.294026 0.918746 O\n0.197343 0.794026 0.581254 O\n0.302657 0.294026 0.581254 O\n0.697343 0.794026 0.918746 O\n0.197343 0.705974 0.081254 O\n0.802657 0.205974 0.418746 O\n0.294094 0.928509 0.429119 O\n0.705906 0.428509 0.070881 O\n0.205906 0.071491 0.929119 O\n0.794094 0.571491 0.570881 O\n0.705906 0.071491 0.570881 O\n0.294094 0.571491 0.929119 O\n0.794094 0.928509 0.070881 O\n0.205906 0.428509 0.429119 O\n0.424743 0.950334 0.789114 O\n0.575257 0.450334 0.710886 O\n0.075257 0.049666 0.289114 O\n0.924743 0.549666 0.210886 O\n0.575257 0.049666 0.210886 O\n0.424743 0.549666 0.289114 O\n0.924743 0.950334 0.710886 O\n0.075257 0.450334 0.789114 O\n",
"nsites": 92,
"nelements": 5,
"elements": [
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"B",
"P",
"H",
"O"
],
"chemical_system": "B-Cu-H-O-P",
"density": 2.448483693959819,
"density_atomic": 0.09825633769138258,
"volume": 936.3263699993239,
"volume_molar": 6.129009997212794,
"formula_full": "Cu4 B8 P8 H24 O48",
"formula_reduced": "CuB2P2(HO2)6",
"formula_anonymous": "AB2C2D6E12",
"energy": -617.04743849,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:36:22.065000Z",
"spacegroup": 61
}
]
}