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{
"id": "mp-768540",
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{
"id": "mp-1080188",
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"structure_string": "Te2 Mo2 W2 Se6\n1.0\n1.691014 -2.928923 0.000000\n1.691014 2.928923 0.000000\n0.000000 0.000000 38.589398\nTe Mo W Se\n2 2 2 6\ndirect\n0.333333 0.666667 0.706509 Te\n0.333333 0.666667 0.608574 Te\n0.333333 0.666667 0.093927 Mo\n0.333333 0.666667 0.469625 Mo\n0.666667 0.333333 0.281808 W\n0.666667 0.333333 0.657537 W\n0.333333 0.666667 0.324806 Se\n0.666667 0.333333 0.051052 Se\n0.666667 0.333333 0.426783 Se\n0.666667 0.333333 0.136807 Se\n0.666667 0.333333 0.512530 Se\n0.333333 0.666667 0.238789 Se\n",
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{
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{
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"created_at": "2022-09-04T14:45:09.973524Z",
"structure_string": "Tm4 Ge6 Os7\n1.0\n-4.164740 4.164740 4.164740\n4.164740 -4.164740 4.164740\n4.164740 4.164740 -4.164740\nTm Ge Os\n4 6 7\ndirect\n0.000000 0.000000 0.500000 Tm\n0.000000 0.500000 0.000000 Tm\n0.500000 0.000000 0.000000 Tm\n0.500000 0.500000 0.500000 Tm\n0.690534 0.690534 0.000000 Ge\n0.309466 0.000000 0.309466 Ge\n0.000000 0.309466 0.309466 Ge\n0.309466 0.309466 0.000000 Ge\n0.690534 0.000000 0.690534 Ge\n0.000000 0.690534 0.690534 Ge\n0.750000 0.250000 0.500000 Os\n0.750000 0.500000 0.250000 Os\n0.500000 0.250000 0.750000 Os\n0.250000 0.500000 0.750000 Os\n0.250000 0.750000 0.500000 Os\n0.500000 0.750000 0.250000 Os\n0.000000 0.000000 0.000000 Os\n",
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{
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{
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"structure_string": "Y1 Er1 Cd2\n1.0\n0.000000 3.743550 3.743550\n3.743550 0.000000 3.743550\n3.743550 3.743550 0.000000\nY Er Cd\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Y\n0.500000 0.500000 0.500000 Er\n0.750000 0.750000 0.750000 Cd\n0.250000 0.250000 0.250000 Cd\n",
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"formula_full": "Y1 Er1 Cd2",
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{
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"structure_string": "La2 Al3 Ge1\n1.0\n2.198789 -3.808415 0.000000\n2.198789 3.808415 0.000000\n0.000000 0.000000 8.876100\nLa Al Ge\n2 3 1\ndirect\n0.666667 0.333333 0.249410 La\n0.666667 0.333333 0.750590 La\n0.000000 0.000000 0.500000 Al\n0.333333 0.666667 0.000000 Al\n0.333333 0.666667 0.500000 Al\n0.000000 0.000000 0.000000 Ge\n",
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{
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"created_at": "2022-09-04T14:45:09.959451Z",
"structure_string": "Sm1 As1\n1.0\n0.000000 2.981667 2.981667\n2.981667 0.000000 2.981667\n2.981667 2.981667 0.000000\nSm As\n1 1\ndirect\n0.500000 0.500000 0.500000 Sm\n0.000000 0.000000 0.000000 As\n",
"nsites": 2,
"nelements": 2,
"elements": [
"Sm",
"As"
],
"chemical_system": "As-Sm",
"density": 7.056143550558759,
"density_atomic": 0.037724421079143367,
"volume": 53.016055456600135,
"volume_molar": 15.963507424980605,
"formula_full": "Sm1 As1",
"formula_reduced": "SmAs",
"formula_anonymous": "AB",
"energy": -12.41703328,
"energy_per_atom": -6.20851664,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -12.41703328,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002508,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:55.573000Z",
"spacegroup": 225
}
]
}