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{
"id": "mp-31517",
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{
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{
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{
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{
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"structure_string": "Er1 Cd1 Cu4\n1.0\n0.000000 3.592881 3.592881\n3.592881 0.000000 3.592881\n3.592881 3.592881 0.000000\nEr Cd Cu\n1 1 4\ndirect\n0.750000 0.750000 0.750000 Er\n0.000000 0.000000 0.000000 Cd\n0.374392 0.876823 0.374392 Cu\n0.374392 0.374392 0.374392 Cu\n0.876823 0.374392 0.374392 Cu\n0.374392 0.374392 0.876823 Cu\n",
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{
"id": "mp-821",
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"structure_string": "Nb16 O32\n1.0\n-6.947091 6.947091 3.044644\n6.947091 -6.947091 3.044644\n6.947091 6.947091 -3.044644\nNb O\n16 32\ndirect\n0.030258 0.771006 0.990745 Nb\n0.021006 0.530262 0.240748 Nb\n0.289513 0.780258 0.759252 Nb\n0.780262 0.039513 0.009255 Nb\n0.219742 0.978994 0.509255 Nb\n0.228994 0.219738 0.259252 Nb\n0.960487 0.969742 0.740748 Nb\n0.469738 0.710487 0.490745 Nb\n0.475269 0.235943 0.012669 Nb\n0.485943 0.973274 0.260674 Nb\n0.712600 0.225269 0.739326 Nb\n0.223274 0.462600 0.987331 Nb\n0.774731 0.514057 0.487331 Nb\n0.764057 0.776726 0.239326 Nb\n0.537400 0.524731 0.760674 Nb\n0.026726 0.287400 0.512669 Nb\n0.507839 0.119140 0.861947 O\n0.369140 0.007193 0.111301 O\n0.895892 0.257839 0.888699 O\n0.257193 0.645892 0.138053 O\n0.742161 0.630860 0.638053 O\n0.880860 0.742807 0.388699 O\n0.354108 0.492161 0.611301 O\n0.992807 0.104108 0.361947 O\n0.998516 0.599837 0.851201 O\n0.849837 0.498636 0.101321 O\n0.397315 0.748516 0.898679 O\n0.748636 0.147315 0.148799 O\n0.251484 0.150163 0.648799 O\n0.400163 0.251364 0.398679 O\n0.852685 0.001484 0.601321 O\n0.501364 0.602685 0.351201 O\n0.511838 0.901211 0.637226 O\n0.151211 0.013984 0.889373 O\n0.124612 0.261838 0.110627 O\n0.263984 0.874612 0.362774 O\n0.738162 0.848789 0.862774 O\n0.098789 0.736016 0.610627 O\n0.125388 0.488162 0.389373 O\n0.986016 0.875388 0.137226 O\n0.996771 0.397305 0.652725 O\n0.647305 0.494580 0.900533 O\n0.594047 0.746771 0.099467 O\n0.744580 0.344047 0.347275 O\n0.253229 0.352695 0.847275 O\n0.602695 0.255420 0.599467 O\n0.655953 0.003229 0.400533 O\n0.505420 0.405953 0.152725 O\n",
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{
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"structure_string": "Ti4 Ga2\n1.0\n2.266188 -3.925153 0.000000\n2.266188 3.925153 0.000000\n0.000000 0.000000 5.467138\nTi Ga\n4 2\ndirect\n0.666667 0.333333 0.250000 Ti\n0.333333 0.666667 0.750000 Ti\n0.000000 0.000000 0.000000 Ti\n0.000000 0.000000 0.500000 Ti\n0.666667 0.333333 0.750000 Ga\n0.333333 0.666667 0.250000 Ga\n",
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{
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"structure_string": "Ba6 Li2 Os4 O18\n1.0\n2.950134 -5.109781 0.000000\n2.950134 5.109781 0.000000\n0.000000 0.000000 14.217320\nBa Li Os O\n6 2 4 18\ndirect\n0.000000 0.000000 0.250000 Ba\n0.000000 0.000000 0.750000 Ba\n0.333333 0.666667 0.913144 Ba\n0.666667 0.333333 0.413144 Ba\n0.666667 0.333333 0.086856 Ba\n0.333333 0.666667 0.586856 Ba\n0.000000 0.000000 0.000000 Li\n0.000000 0.000000 0.500000 Li\n0.333333 0.666667 0.160017 Os\n0.666667 0.333333 0.660017 Os\n0.666667 0.333333 0.839983 Os\n0.333333 0.666667 0.339983 Os\n0.492025 0.984050 0.250000 O\n0.507975 0.492025 0.750000 O\n0.984050 0.492025 0.750000 O\n0.015950 0.507975 0.250000 O\n0.492025 0.507975 0.250000 O\n0.507975 0.015950 0.750000 O\n0.176913 0.353825 0.412500 O\n0.823087 0.176913 0.912500 O\n0.353825 0.176913 0.912500 O\n0.646175 0.823087 0.412500 O\n0.176913 0.823087 0.412500 O\n0.823087 0.646175 0.587500 O\n0.823087 0.176913 0.587500 O\n0.823087 0.646175 0.912500 O\n0.353825 0.176913 0.587500 O\n0.646175 0.823087 0.087500 O\n0.176913 0.353825 0.087500 O\n0.176913 0.823087 0.087500 O\n",
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{
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{
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"id": "mp-20491",
"created_at": "2022-09-04T14:44:42.318034Z",
"structure_string": "La1 In1 Cu2\n1.0\n0.000000 3.441160 3.441160\n3.441160 0.000000 3.441160\n3.441160 3.441160 0.000000\nLa In Cu\n1 1 2\ndirect\n0.500000 0.500000 0.500000 La\n0.000000 0.000000 0.000000 In\n0.250000 0.250000 0.250000 Cu\n0.750000 0.750000 0.750000 Cu\n",
"nsites": 4,
"nelements": 3,
"elements": [
"La",
"In",
"Cu"
],
"chemical_system": "Cu-In-La",
"density": 7.7592382332936545,
"density_atomic": 0.049081225452753834,
"volume": 81.4975576323058,
"volume_molar": 12.269744091448947,
"formula_full": "La1 In1 Cu2",
"formula_reduced": "LaInCu2",
"formula_anonymous": "ABC2",
"energy": -16.9792751,
"energy_per_atom": -4.244818775,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -16.9792751,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 8.86e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:43.322000Z",
"spacegroup": 225
},
{
"id": "mp-697260",
"created_at": "2022-09-04T14:44:42.720054Z",
"structure_string": "Cd4 H32 C8 S8 Br8 N16\n1.0\n6.121600 0.000000 0.000000\n0.000000 13.172601 0.000000\n0.000000 0.000000 13.810666\nCd H C S Br N\n4 32 8 8 8 16\ndirect\n0.717676 0.155013 0.250000 Cd\n0.782324 0.655013 0.250000 Cd\n0.282324 0.844987 0.750000 Cd\n0.217676 0.344987 0.750000 Cd\n0.618291 0.123064 0.651630 H\n0.881709 0.623064 0.848370 H\n0.381709 0.876936 0.151630 H\n0.118291 0.376936 0.348370 H\n0.381709 0.876936 0.348370 H\n0.118291 0.376936 0.151630 H\n0.618291 0.123064 0.848370 H\n0.881709 0.623064 0.651630 H\n0.890938 0.104344 0.616918 H\n0.609062 0.604344 0.883082 H\n0.109062 0.895656 0.116918 H\n0.390938 0.395656 0.383082 H\n0.109062 0.895656 0.383082 H\n0.390938 0.395656 0.116918 H\n0.890938 0.104344 0.883082 H\n0.609062 0.604344 0.616918 H\n0.351031 0.142114 0.543568 H\n0.148969 0.642114 0.956432 H\n0.648969 0.857886 0.043568 H\n0.851031 0.357886 0.456432 H\n0.648969 0.857886 0.456432 H\n0.851031 0.357886 0.043568 H\n0.351031 0.142114 0.956432 H\n0.148969 0.642114 0.543568 H\n0.397923 0.138035 0.418481 H\n0.102077 0.638035 0.081519 H\n0.602077 0.861965 0.918481 H\n0.897923 0.361965 0.581519 H\n0.602077 0.861965 0.581519 H\n0.897923 0.361965 0.918481 H\n0.397923 0.138035 0.081519 H\n0.102077 0.638035 0.418481 H\n0.669454 0.119956 0.505555 C\n0.830546 0.619956 0.994445 C\n0.330546 0.880044 0.005555 C\n0.169454 0.380044 0.494445 C\n0.330546 0.880044 0.494445 C\n0.169454 0.380044 0.005555 C\n0.669454 0.119956 0.994445 C\n0.830546 0.619956 0.505555 C\n0.866184 0.104412 0.417641 S\n0.633816 0.604412 0.082359 S\n0.133816 0.895588 0.917641 S\n0.366184 0.395588 0.582359 S\n0.133816 0.895588 0.582359 S\n0.366184 0.395588 0.917641 S\n0.866184 0.104412 0.082359 S\n0.633816 0.604412 0.417641 S\n0.744825 0.361275 0.250000 Br\n0.755175 0.861275 0.250000 Br\n0.255175 0.638725 0.750000 Br\n0.244825 0.138725 0.750000 Br\n0.286282 0.122471 0.250000 Br\n0.213718 0.622471 0.250000 Br\n0.713718 0.877529 0.750000 Br\n0.786282 0.377529 0.750000 Br\n0.732307 0.116319 0.598117 N\n0.767693 0.616319 0.901883 N\n0.267693 0.883681 0.098117 N\n0.232307 0.383681 0.401883 N\n0.267693 0.883681 0.401883 N\n0.232307 0.383681 0.098117 N\n0.732307 0.116319 0.901883 N\n0.767693 0.616319 0.598117 N\n0.457864 0.135588 0.487429 N\n0.042136 0.635588 0.012571 N\n0.542136 0.864412 0.987429 N\n0.957864 0.364412 0.512571 N\n0.542136 0.864412 0.512571 N\n0.957864 0.364412 0.987429 N\n0.457864 0.135588 0.012571 N\n0.042136 0.635588 0.487429 N\n",
"nsites": 76,
"nelements": 6,
"elements": [
"Cd",
"H",
"C",
"S",
"Br",
"N"
],
"chemical_system": "Br-C-Cd-H-N-S",
"density": 2.5316023337344737,
"density_atomic": 0.06824368731690401,
"volume": 1113.6561195334875,
"volume_molar": 8.824465671139537,
"formula_full": "Cd4 H32 C8 S8 Br8 N16",
"formula_reduced": "CdH8C2S2(BrN2)2",
"formula_anonymous": "AB2C2D2E4F8",
"energy": -405.95766029,
"energy_per_atom": -5.341548161710526,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -391.88566029,
"band_gap": 3.1704,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:40.953000Z",
"spacegroup": 62
}
]
}