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{
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{
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{
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"structure_string": "Mg3 Zr1 O4\n1.0\n4.448838 0.000000 0.000000\n0.000000 4.448838 0.000000\n0.000000 0.000000 4.448838\nMg Zr O\n3 1 4\ndirect\n0.000000 0.500000 0.500000 Mg\n0.500000 0.000000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.000000 0.000000 0.000000 Zr\n0.500000 0.000000 0.000000 O\n0.500000 0.500000 0.500000 O\n0.000000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n",
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"spacegroup": 221
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{
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"created_at": "2022-09-04T14:48:30.015387Z",
"structure_string": "Ca2 Ag4\n1.0\n-2.359306 3.673009 4.137628\n2.359306 -3.673009 4.137628\n2.359306 3.673009 -4.137628\nCa Ag\n2 4\ndirect\n0.297366 0.547366 0.750000 Ca\n0.702634 0.452634 0.250000 Ca\n0.287726 0.838441 0.449285 Ag\n0.712274 0.161559 0.550715 Ag\n0.110844 0.161559 0.949285 Ag\n0.889156 0.838441 0.050715 Ag\n",
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{
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"created_at": "2022-09-04T14:48:29.424219Z",
"structure_string": "Sm4 Te10\n1.0\n2.207530 -22.130027 0.000000\n2.207530 22.130027 0.000000\n0.000000 0.000000 4.416870\nSm Te\n4 10\ndirect\n0.098346 0.901654 0.750000 Sm\n0.901654 0.098346 0.250000 Sm\n0.306724 0.693276 0.750000 Sm\n0.693276 0.306724 0.250000 Sm\n0.957959 0.042041 0.750000 Te\n0.042041 0.957959 0.250000 Te\n0.542491 0.457509 0.750000 Te\n0.457509 0.542491 0.250000 Te\n0.749930 0.250070 0.750000 Te\n0.250070 0.749930 0.250000 Te\n0.172908 0.827092 0.750000 Te\n0.827092 0.172908 0.250000 Te\n0.379768 0.620232 0.750000 Te\n0.620232 0.379768 0.250000 Te\n",
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"spacegroup": 63
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{
"id": "mp-1113281",
"created_at": "2022-09-04T14:48:31.648540Z",
"structure_string": "Cs2 Al1 In1 Br6\n1.0\n0.000000 5.718976 5.718976\n5.718976 0.000000 5.718976\n5.718976 5.718976 0.000000\nCs Al In Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.000000 0.000000 0.000000 Al\n0.500000 0.500000 0.500000 In\n0.777564 0.222436 0.222436 Br\n0.222436 0.222436 0.777564 Br\n0.222436 0.777564 0.777564 Br\n0.222436 0.777564 0.222436 Br\n0.777564 0.222436 0.777564 Br\n0.777564 0.777564 0.222436 Br\n",
"nsites": 10,
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{
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"structure_string": "Hg1 Pb2\n1.0\n1.806997 3.007693 0.000000\n-1.806997 3.007693 0.000000\n0.000000 1.069543 8.500357\nHg Pb\n1 2\ndirect\n0.000000 0.000000 0.000000 Hg\n0.664657 0.664657 0.667998 Pb\n0.335343 0.335343 0.332002 Pb\n",
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{
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"structure_string": "Cd2 Sn2 O6\n1.0\n2.378118 0.027657 6.268441\n-5.201606 4.923300 4.557512\n-2.600780 -1.970954 -0.822580\nCd Sn O\n2 2 6\ndirect\n0.294498 0.663557 0.047630 Cd\n0.705502 0.336443 0.952370 Cd\n0.669068 0.830978 0.922242 Sn\n0.330932 0.169022 0.077758 Sn\n0.898263 0.781612 0.653158 O\n0.597852 0.088530 0.848325 O\n0.424243 0.380745 0.170050 O\n0.101737 0.218388 0.346842 O\n0.402148 0.911470 0.151675 O\n0.575757 0.619255 0.829950 O\n",
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{
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{
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{
"id": "mp-1213435",
"created_at": "2022-09-04T14:39:05.513391Z",
"structure_string": "Er12 Nb8 Al86\n1.0\n5.557773 -9.626345 0.000000\n5.557773 9.626345 0.000000\n0.000000 0.000000 17.706464\nEr Nb Al\n12 8 86\ndirect\n0.530289 0.000000 0.596153 Er\n0.469711 0.000000 0.403847 Er\n0.000000 0.530289 0.596153 Er\n0.469711 0.000000 0.096153 Er\n0.000000 0.530289 0.903847 Er\n0.000000 0.469711 0.403847 Er\n0.530289 0.000000 0.903847 Er\n0.000000 0.469711 0.096153 Er\n0.469711 0.469711 0.596153 Er\n0.530289 0.530289 0.403847 Er\n0.530289 0.530289 0.096153 Er\n0.469711 0.469711 0.903847 Er\n0.000000 0.000000 0.500000 Nb\n0.000000 0.000000 0.000000 Nb\n0.725587 0.000000 0.750000 Nb\n0.274413 0.000000 0.250000 Nb\n0.000000 0.725587 0.750000 Nb\n0.000000 0.274413 0.250000 Nb\n0.274413 0.274413 0.750000 Nb\n0.725587 0.725587 0.250000 Nb\n0.149952 0.595545 0.750000 Al\n0.850048 0.404455 0.250000 Al\n0.404455 0.554407 0.750000 Al\n0.595545 0.149952 0.750000 Al\n0.595545 0.445593 0.250000 Al\n0.404455 0.850048 0.250000 Al\n0.445593 0.850048 0.750000 Al\n0.554407 0.404455 0.750000 Al\n0.554407 0.149952 0.250000 Al\n0.445593 0.595545 0.250000 Al\n0.850048 0.445593 0.750000 Al\n0.149952 0.554407 0.250000 Al\n0.159124 0.000000 0.115248 Al\n0.840876 0.000000 0.884752 Al\n0.000000 0.159124 0.115248 Al\n0.840876 0.000000 0.615248 Al\n0.000000 0.159124 0.384752 Al\n0.000000 0.840876 0.884752 Al\n0.159124 0.000000 0.384752 Al\n0.000000 0.840876 0.615248 Al\n0.840876 0.840876 0.115248 Al\n0.159124 0.159124 0.884752 Al\n0.159124 0.159124 0.615248 Al\n0.840876 0.840876 0.384752 Al\n0.247222 0.494443 0.500000 Al\n0.752778 0.505557 0.500000 Al\n0.505557 0.752778 0.500000 Al\n0.752778 0.505557 0.000000 Al\n0.494443 0.247222 0.000000 Al\n0.494443 0.247222 0.500000 Al\n0.247222 0.494443 0.000000 Al\n0.505557 0.752778 0.000000 Al\n0.247222 0.752778 0.500000 Al\n0.752778 0.247222 0.500000 Al\n0.752778 0.247222 0.000000 Al\n0.247222 0.752778 0.000000 Al\n0.147116 0.000000 0.750000 Al\n0.852884 0.000000 0.250000 Al\n0.000000 0.147116 0.750000 Al\n0.000000 0.852884 0.250000 Al\n0.852884 0.852884 0.750000 Al\n0.147116 0.147116 0.250000 Al\n0.333333 0.666667 0.626263 Al\n0.666667 0.333333 0.373737 Al\n0.666667 0.333333 0.126263 Al\n0.666667 0.333333 0.873737 Al\n0.333333 0.666667 0.873737 Al\n0.333333 0.666667 0.126263 Al\n0.333333 0.666667 0.373737 Al\n0.666667 0.333333 0.626263 Al\n0.256909 0.000000 0.530285 Al\n0.743091 0.000000 0.469715 Al\n0.000000 0.256909 0.530285 Al\n0.743091 0.000000 0.030285 Al\n0.000000 0.256909 0.969715 Al\n0.000000 0.743091 0.469715 Al\n0.256909 0.000000 0.969715 Al\n0.000000 0.743091 0.030285 Al\n0.743091 0.743091 0.530285 Al\n0.256909 0.256909 0.469715 Al\n0.256909 0.256909 0.030285 Al\n0.743091 0.743091 0.969715 Al\n0.156765 0.394434 0.663483 Al\n0.843235 0.605566 0.336517 Al\n0.605566 0.762330 0.663483 Al\n0.843235 0.605566 0.163483 Al\n0.394434 0.156765 0.836517 Al\n0.394434 0.237670 0.336517 Al\n0.156765 0.394434 0.836517 Al\n0.605566 0.843235 0.163483 Al\n0.237670 0.843235 0.663483 Al\n0.394434 0.237670 0.163483 Al\n0.762330 0.605566 0.836517 Al\n0.762330 0.156765 0.336517 Al\n0.605566 0.762330 0.836517 Al\n0.237670 0.394434 0.163483 Al\n0.605566 0.843235 0.336517 Al\n0.394434 0.156765 0.663483 Al\n0.762330 0.156765 0.163483 Al\n0.237670 0.394434 0.336517 Al\n0.237670 0.843235 0.836517 Al\n0.762330 0.605566 0.663483 Al\n0.843235 0.237670 0.836517 Al\n0.156765 0.762330 0.163483 Al\n0.156765 0.762330 0.336517 Al\n0.843235 0.237670 0.663483 Al\n",
"nsites": 106,
"nelements": 3,
"elements": [
"Er",
"Nb",
"Al"
],
"chemical_system": "Al-Er-Nb",
"density": 4.444255952427968,
"density_atomic": 0.05594764388306068,
"volume": 1894.6284891202313,
"volume_molar": 10.7638862730077,
"formula_full": "Er12 Nb8 Al86",
"formula_reduced": "Er6Nb4Al43",
"formula_anonymous": "A4B6C43",
"energy": -492.43618967,
"energy_per_atom": -4.645624430849057,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -492.43618967,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.4287487,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:23.258000Z",
"spacegroup": 193
}
]
}