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{
"id": "mp-1216143",
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{
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"formula_full": "Al2 Ni8 Ge2",
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"updated_at": "2021-11-28T01:36:27.876000Z",
"spacegroup": 26
},
{
"id": "mp-16370",
"created_at": "2022-09-04T14:43:43.860508Z",
"structure_string": "Th4 Ge2\n1.0\n-3.705525 3.705525 3.047364\n3.705525 -3.705525 3.047364\n3.705525 3.705525 -3.047364\nTh Ge\n4 2\ndirect\n0.836348 0.663652 0.500000 Th\n0.336348 0.836348 0.172695 Th\n0.163652 0.336348 0.500000 Th\n0.663652 0.163652 0.827305 Th\n0.250000 0.250000 0.000000 Ge\n0.750000 0.750000 0.000000 Ge\n",
"nsites": 6,
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"elements": [
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"chemical_system": "Ge-Th",
"density": 10.649762264010873,
"density_atomic": 0.03584820636833484,
"volume": 167.37239063932284,
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"formula_full": "Th4 Ge2",
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"updated_at": "2021-11-28T01:36:20.729000Z",
"spacegroup": 140
},
{
"id": "mp-12611",
"created_at": "2022-09-04T14:43:42.969303Z",
"structure_string": "Ca3 Ga8\n1.0\n-2.157772 2.171697 12.932211\n2.157772 -2.171697 12.932211\n2.157772 2.171697 -12.932211\nCa Ga\n3 8\ndirect\n0.000000 0.000000 0.000000 Ca\n0.854818 0.354818 0.500000 Ca\n0.145182 0.645182 0.500000 Ca\n0.249698 0.249698 0.000000 Ga\n0.750302 0.750302 0.000000 Ga\n0.451805 0.451805 0.000000 Ga\n0.548195 0.548195 0.000000 Ga\n0.594580 0.094580 0.500000 Ga\n0.405420 0.905420 0.500000 Ga\n0.690773 0.190773 0.500000 Ga\n0.309227 0.809227 0.500000 Ga\n",
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"density": 4.644647542171364,
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"volume": 242.4027585808275,
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"formula_full": "Ca3 Ga8",
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"formula_anonymous": "A3B8",
"energy": -35.04959762,
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"spacegroup": 71
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{
"id": "mp-2939",
"created_at": "2022-09-04T14:43:43.176853Z",
"structure_string": "Ba2 Tb2 O6\n1.0\n-3.114604 3.114604 4.482376\n3.114604 -3.114604 4.482376\n3.114604 3.114604 -4.482376\nBa Tb O\n2 2 6\ndirect\n0.750000 0.250000 0.500000 Ba\n0.250000 0.750000 0.500000 Ba\n0.500000 0.500000 0.000000 Tb\n0.000000 0.000000 0.000000 Tb\n0.691272 0.191272 0.882545 O\n0.191272 0.308728 0.500000 O\n0.808728 0.691272 0.500000 O\n0.308728 0.808728 0.117455 O\n0.750000 0.750000 0.000000 O\n0.250000 0.250000 0.000000 O\n",
"nsites": 10,
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"elements": [
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"density": 6.573244495993126,
"density_atomic": 0.0574944667749196,
"volume": 173.9297807413048,
"volume_molar": 10.474296219800745,
"formula_full": "Ba2 Tb2 O6",
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"updated_at": "2021-11-28T01:36:16.149000Z",
"spacegroup": 140
},
{
"id": "mp-1218865",
"created_at": "2022-09-04T14:43:43.354612Z",
"structure_string": "Sr2 Al3 In1\n1.0\n2.456804 5.647429 0.000000\n-2.456804 5.647429 0.000000\n0.000000 5.545048 5.702681\nSr Al In\n2 3 1\ndirect\n0.548068 0.548068 0.701165 Sr\n0.453374 0.453374 0.296097 Sr\n0.829921 0.829921 0.744127 Al\n0.846478 0.846478 0.083758 Al\n0.161793 0.161793 0.897923 Al\n0.160366 0.160366 0.276929 In\n",
"nsites": 6,
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"elements": [
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"Al",
"In"
],
"chemical_system": "Al-In-Sr",
"density": 3.893101304476658,
"density_atomic": 0.03791585782657451,
"volume": 158.24513393429578,
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"formula_full": "Sr2 Al3 In1",
"formula_reduced": "Sr2Al3In",
"formula_anonymous": "AB2C3",
"energy": -19.13912278,
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"updated_at": "2021-11-28T01:36:14.847000Z",
"spacegroup": 8
},
{
"id": "mp-1235278",
"created_at": "2022-09-04T14:43:43.371510Z",
"structure_string": "Sr4 Li1 Mn2 Ga2 O11\n1.0\n-3.934907 4.195122 -0.000740\n-3.979032 -4.237052 0.000054\n-3.956328 -0.021730 7.555123\nSr Li Mn Ga O\n4 1 2 2 11\ndirect\n0.137773 0.632535 0.739386 Sr\n0.619837 0.129232 0.740336 Sr\n0.407971 0.820696 0.265373 Sr\n0.826282 0.413809 0.266991 Sr\n0.129249 0.129537 0.238144 Li\n0.240580 0.240919 0.507352 Mn\n0.750139 0.752243 0.507286 Mn\n0.531177 0.475132 0.993460 Ga\n0.975877 0.030209 0.993580 Ga\n0.161556 0.063183 0.756129 O\n0.579491 0.681544 0.756767 O\n0.322809 0.403460 0.244640 O\n0.935691 0.849347 0.242210 O\n0.530210 0.004775 0.465064 O\n0.967609 0.493988 0.537196 O\n0.003926 0.003045 0.490686 O\n0.497773 0.499403 0.501675 O\n0.753219 0.252211 0.996545 O\n0.740587 0.740750 0.017354 O\n0.257291 0.253032 0.989826 O\n",
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"elements": [
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"Mn",
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"O"
],
"chemical_system": "Ga-Li-Mn-O-Sr",
"density": 5.156003557744439,
"density_atomic": 0.07933750270037386,
"volume": 252.08759186096432,
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"formula_full": "Sr4 Li1 Mn2 Ga2 O11",
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"updated_at": "2021-11-28T01:36:16.365000Z",
"spacegroup": 1
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{
"id": "mp-1218969",
"created_at": "2022-09-04T14:43:43.183367Z",
"structure_string": "Sm1 Y1 B12\n1.0\n4.109864 0.000000 0.000000\n0.000000 4.109864 0.000000\n0.000000 0.000000 8.223962\nSm Y B\n1 1 12\ndirect\n0.000000 0.000000 0.000000 Sm\n0.000000 0.000000 0.500000 Y\n0.199308 0.500000 0.250305 B\n0.199308 0.500000 0.749695 B\n0.500000 0.500000 0.400609 B\n0.500000 0.500000 0.900283 B\n0.500000 0.199308 0.250305 B\n0.500000 0.199308 0.749695 B\n0.500000 0.500000 0.099717 B\n0.500000 0.500000 0.599391 B\n0.500000 0.800692 0.250305 B\n0.500000 0.800692 0.749695 B\n0.800692 0.500000 0.250305 B\n0.800692 0.500000 0.749695 B\n",
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"volume": 138.91079492071137,
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"formula_full": "Sm1 Y1 B12",
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{
"id": "mp-726718",
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"structure_string": "Na4 Cr6 O18\n1.0\n0.000000 5.935141 0.000000\n0.056280 0.000000 7.837627\n8.012099 0.000000 -3.132374\nNa Cr O\n4 6 18\ndirect\n0.750000 0.159378 0.093803 Na\n0.250000 0.840622 0.906197 Na\n0.750000 0.781199 0.246961 Na\n0.250000 0.218801 0.753039 Na\n0.500000 0.500000 0.500000 Cr\n0.000000 0.500000 0.500000 Cr\n0.250000 0.494735 0.166256 Cr\n0.750000 0.505265 0.833744 Cr\n0.250000 0.067990 0.321876 Cr\n0.750000 0.932010 0.678124 Cr\n0.480729 0.557112 0.294923 O\n0.980729 0.442888 0.705077 O\n0.519271 0.442888 0.705077 O\n0.019271 0.557112 0.294923 O\n0.475648 0.998944 0.204859 O\n0.975648 0.001056 0.795141 O\n0.524352 0.001056 0.795141 O\n0.024352 0.998944 0.204859 O\n0.250000 0.313339 0.419122 O\n0.750000 0.686661 0.580878 O\n0.750000 0.351968 0.410182 O\n0.250000 0.648032 0.589818 O\n0.250000 0.276032 0.059153 O\n0.750000 0.723968 0.940847 O\n0.250000 0.607644 0.040846 O\n0.750000 0.392356 0.959154 O\n0.250000 0.982367 0.467028 O\n0.750000 0.017633 0.532972 O\n",
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"spacegroup": 11
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{
"id": "mp-1096131",
"created_at": "2022-09-04T14:43:43.360132Z",
"structure_string": "Hf1 Sc1 Zn2\n1.0\n-5.663266 5.697242 8.231377\n5.663266 -5.697242 8.231377\n5.663266 5.697242 -8.231377\nHf Sc Zn\n1 1 2\ndirect\n0.000000 0.500000 0.500000 Hf\n0.000000 0.000000 0.000000 Sc\n0.000000 0.253889 0.253889 Zn\n0.000000 0.746111 0.746111 Zn\n",
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"volume": 1062.3414139582796,
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"spacegroup": 71
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{
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"created_at": "2022-09-04T14:43:43.245697Z",
"structure_string": "Na1 Mg1 P1\n1.0\n0.000000 3.163638 3.163638\n3.163638 0.000000 3.163638\n3.163638 3.163638 0.000000\nNa Mg P\n1 1 1\ndirect\n0.750000 0.750000 0.750000 Na\n0.500000 0.500000 0.500000 Mg\n0.000000 0.000000 0.000000 P\n",
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{
"id": "mp-1203172",
"created_at": "2022-09-04T14:43:43.372893Z",
"structure_string": "U1 Cu1 Mo12 O54\n1.0\n8.311316 -6.554608 0.000000\n8.311316 6.554608 0.000000\n3.142113 0.000000 10.107818\nU Cu Mo O\n1 1 12 54\ndirect\n0.000000 0.000000 0.000000 U\n0.500000 0.500000 0.500000 Cu\n0.655004 0.149732 0.074713 Mo\n0.074713 0.655004 0.149732 Mo\n0.149732 0.074713 0.655004 Mo\n0.344996 0.850268 0.925287 Mo\n0.925287 0.344996 0.850268 Mo\n0.850268 0.925287 0.344996 Mo\n0.721859 0.839854 0.062642 Mo\n0.062642 0.721859 0.839854 Mo\n0.839854 0.062642 0.721859 Mo\n0.278141 0.160146 0.937358 Mo\n0.937358 0.278141 0.160146 Mo\n0.160146 0.937358 0.278141 Mo\n0.063019 0.320478 0.212022 O\n0.212022 0.063019 0.320479 O\n0.320478 0.212022 0.063019 O\n0.936981 0.679521 0.787978 O\n0.787978 0.936981 0.679521 O\n0.679521 0.787978 0.936981 O\n0.798473 0.320337 0.277176 O\n0.277176 0.798473 0.320337 O\n0.320337 0.277176 0.798473 O\n0.201527 0.679663 0.722824 O\n0.722824 0.201527 0.679663 O\n0.679663 0.722824 0.201527 O\n0.080396 0.202828 0.976566 O\n0.976566 0.080396 0.202828 O\n0.202828 0.976566 0.080396 O\n0.919604 0.797172 0.023434 O\n0.023434 0.919604 0.797172 O\n0.797172 0.023434 0.919604 O\n0.905450 0.418996 0.007556 O\n0.007556 0.905450 0.418996 O\n0.418996 0.007556 0.905450 O\n0.094550 0.581004 0.992444 O\n0.992444 0.094550 0.581004 O\n0.581004 0.992444 0.094550 O\n0.833456 0.201232 0.029486 O\n0.029486 0.833456 0.201232 O\n0.201232 0.029486 0.833456 O\n0.166544 0.798768 0.970514 O\n0.970514 0.166544 0.798768 O\n0.798768 0.970514 0.166544 O\n0.049153 0.419300 0.741806 O\n0.741806 0.049153 0.419300 O\n0.419300 0.741806 0.049153 O\n0.950847 0.580700 0.258194 O\n0.258194 0.950847 0.580700 O\n0.580700 0.258194 0.950847 O\n0.784509 0.419814 0.785880 O\n0.785880 0.784509 0.419814 O\n0.419814 0.785880 0.784509 O\n0.215491 0.580186 0.214120 O\n0.214120 0.215491 0.580186 O\n0.580186 0.214120 0.215491 O\n0.476058 0.548247 0.293053 O\n0.293053 0.476058 0.548247 O\n0.548247 0.293053 0.476058 O\n0.523942 0.451753 0.706947 O\n0.706947 0.523942 0.451753 O\n0.451753 0.706947 0.523942 O\n0.478432 0.809074 0.451387 O\n0.451387 0.478432 0.809074 O\n0.809074 0.451387 0.478432 O\n0.521568 0.190926 0.548613 O\n0.548613 0.521568 0.190926 O\n0.190926 0.548613 0.521568 O\n",
"nsites": 68,
"nelements": 4,
"elements": [
"U",
"Cu",
"Mo",
"O"
],
"chemical_system": "Cu-Mo-O-U",
"density": 3.4933164905993914,
"density_atomic": 0.06174545356244991,
"volume": 1101.2956594646143,
"volume_molar": 9.753172764224903,
"formula_full": "U1 Cu1 Mo12 O54",
"formula_reduced": "UCu(Mo2O9)6",
"formula_anonymous": "ABC12D54",
"energy": -487.55146386,
"energy_per_atom": -7.169874468529412,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -440.43346386,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 15.2538399,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:18.467000Z",
"spacegroup": 148
}
]
}