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{
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{
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{
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{
"id": "mp-975405",
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"structure_string": "Rb1 Au1 O3\n1.0\n4.217320 0.000000 0.000000\n0.000000 4.217320 0.000000\n0.000000 0.000000 4.217320\nRb Au O\n1 1 3\ndirect\n0.500000 0.500000 0.500000 Rb\n0.000000 0.000000 0.000000 Au\n0.000000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.000000 0.000000 O\n",
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{
"id": "mp-1522292",
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"structure_string": "Sr1 Li1 Sn1 Sb1 O6\n1.0\n0.000000 -4.027637 -4.027637\n4.027637 -0.000000 -4.027637\n4.027637 -4.027637 0.000000\nSr Li Sn Sb O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Sr\n0.750000 0.750000 0.750000 Li\n0.500000 0.500000 0.500000 Sn\n-0.000000 -0.000000 -0.000000 Sb\n0.754215 0.245785 0.245785 O\n0.245785 0.754215 0.754215 O\n0.754215 0.245785 0.754215 O\n0.245785 0.754215 0.245785 O\n0.754215 0.754215 0.245785 O\n0.245785 0.245785 0.754215 O\n",
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{
"id": "mp-1185038",
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"structure_string": "La1 Sm1 Tl2\n1.0\n0.000000 3.933131 3.933131\n3.933131 0.000000 3.933131\n3.933131 3.933131 0.000000\nLa Sm Tl\n1 1 2\ndirect\n0.500000 0.500000 0.500000 La\n0.000000 0.000000 0.000000 Sm\n0.250000 0.250000 0.250000 Tl\n0.750000 0.750000 0.750000 Tl\n",
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"spacegroup": 225
},
{
"id": "mp-1030235",
"created_at": "2022-09-04T14:41:55.774187Z",
"structure_string": "Te6 Mo2 W2 Se2\n1.0\n1.750269 -3.031555 0.000000\n1.750269 3.031555 0.000000\n0.000000 0.000000 39.618166\nTe Mo W Se\n6 2 2 2\ndirect\n0.000000 0.000000 0.328286 Te\n0.000000 0.000000 0.704038 Te\n0.333333 0.666667 0.423468 Te\n0.333333 0.666667 0.515861 Te\n0.000000 0.000000 0.235283 Te\n0.000000 0.000000 0.611028 Te\n0.000000 0.000000 0.093913 Mo\n0.000000 0.000000 0.469661 Mo\n0.333333 0.666667 0.281772 W\n0.333333 0.666667 0.657550 W\n0.333333 0.666667 0.053102 Se\n0.333333 0.666667 0.134786 Se\n",
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{
"id": "mp-1197966",
"created_at": "2022-09-04T14:41:55.460432Z",
"structure_string": "K4 Li4 B8 H32\n1.0\n0.000000 -4.405368 0.000000\n-7.897351 0.000000 0.000000\n0.000000 0.000000 -14.092645\nK Li B H\n4 4 8 32\ndirect\n0.750000 0.159762 0.370809 K\n0.750000 0.659762 0.129191 K\n0.250000 0.840238 0.629191 K\n0.250000 0.340238 0.870809 K\n0.750000 0.311750 0.637594 Li\n0.750000 0.811750 0.862406 Li\n0.250000 0.688250 0.362406 Li\n0.250000 0.188250 0.137594 Li\n0.750000 0.253972 0.046871 B\n0.750000 0.753972 0.453129 B\n0.250000 0.746028 0.953129 B\n0.250000 0.246028 0.546871 B\n0.750000 0.570557 0.737599 B\n0.750000 0.070557 0.762401 B\n0.250000 0.429443 0.262401 B\n0.250000 0.929443 0.237599 B\n0.526064 0.165599 0.030431 H\n0.973936 0.665599 0.469569 H\n0.026064 0.834401 0.969569 H\n0.473936 0.334401 0.530431 H\n0.473936 0.834401 0.969569 H\n0.026064 0.334401 0.530431 H\n0.973936 0.165599 0.030431 H\n0.526064 0.665599 0.469569 H\n0.750000 0.302571 0.129160 H\n0.750000 0.802571 0.370840 H\n0.250000 0.697429 0.870840 H\n0.250000 0.197429 0.629160 H\n0.750000 0.377183 0.993437 H\n0.750000 0.877183 0.506563 H\n0.250000 0.622817 0.006563 H\n0.250000 0.122817 0.493437 H\n0.519667 0.509940 0.702318 H\n0.980333 0.009940 0.797682 H\n0.019667 0.490060 0.297682 H\n0.480333 0.990060 0.202318 H\n0.480333 0.490060 0.297682 H\n0.019667 0.990060 0.202318 H\n0.980333 0.509940 0.702318 H\n0.519667 0.009940 0.797682 H\n0.750000 0.723399 0.723354 H\n0.750000 0.223399 0.776646 H\n0.250000 0.276601 0.276646 H\n0.250000 0.776601 0.223354 H\n0.750000 0.544972 0.823696 H\n0.750000 0.044972 0.676304 H\n0.250000 0.455027 0.176304 H\n0.250000 0.955028 0.323696 H\n",
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{
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{
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{
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"structure_string": "Mo6 Cl24\n1.0\n6.323341 -10.952349 0.000000\n6.323341 10.952349 0.000000\n0.000000 0.000000 6.388172\nMo Cl\n6 24\ndirect\n0.827864 0.655728 0.000000 Mo\n0.172136 0.827864 0.000000 Mo\n0.172136 0.344272 0.000000 Mo\n0.827864 0.172136 0.000000 Mo\n0.344272 0.172136 0.000000 Mo\n0.655728 0.827864 0.000000 Mo\n0.171204 0.479177 0.767154 Cl\n0.000000 0.673908 0.790094 Cl\n0.828796 0.307973 0.767154 Cl\n0.172037 0.000000 0.804415 Cl\n0.828796 0.520823 0.232846 Cl\n0.673908 0.673908 0.209906 Cl\n0.000000 0.827963 0.195585 Cl\n0.000000 0.172037 0.804415 Cl\n0.479177 0.171204 0.767154 Cl\n0.171204 0.692027 0.232846 Cl\n0.326092 0.000000 0.209906 Cl\n0.326092 0.326092 0.790094 Cl\n0.692027 0.171204 0.232846 Cl\n0.307973 0.828796 0.767154 Cl\n0.172037 0.172037 0.195585 Cl\n0.307973 0.479177 0.232846 Cl\n0.673908 0.000000 0.790094 Cl\n0.520823 0.692027 0.767154 Cl\n0.827963 0.827963 0.804415 Cl\n0.479177 0.307973 0.232846 Cl\n0.520823 0.828796 0.232846 Cl\n0.692027 0.520823 0.767154 Cl\n0.827963 0.000000 0.195585 Cl\n0.000000 0.326092 0.209906 Cl\n",
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"id": "mp-1247366",
"created_at": "2022-09-04T14:41:55.483248Z",
"structure_string": "Ti6 Si12 N22\n1.0\n9.722536 0.000000 -0.000000\n0.000000 9.722536 0.000000\n0.000000 0.000000 4.810547\nTi Si N\n6 12 22\ndirect\n0.303067 0.803067 0.935665 Ti\n0.696933 0.196933 0.935665 Ti\n0.196933 0.303067 0.935665 Ti\n0.803067 0.696933 0.935665 Ti\n0.500000 0.500000 0.968800 Ti\n0.000000 -0.000000 0.968800 Ti\n0.417225 0.296953 0.530431 Si\n0.582775 0.703047 0.530431 Si\n0.082775 0.796953 0.530431 Si\n0.917225 0.203047 0.530431 Si\n0.296953 0.582775 0.530431 Si\n0.703047 0.417225 0.530431 Si\n0.796953 0.917225 0.530431 Si\n0.203047 0.082775 0.530431 Si\n0.880331 0.380331 0.049137 Si\n0.119669 0.619669 0.049137 Si\n0.619669 0.880331 0.049137 Si\n0.380331 0.119669 0.049137 Si\n0.318154 0.424824 0.680181 N\n0.681846 0.575176 0.680181 N\n0.181846 0.924824 0.680181 N\n0.818154 0.075176 0.680181 N\n0.424824 0.681846 0.680181 N\n0.575176 0.318154 0.680181 N\n0.924824 0.818154 0.680181 N\n0.075176 0.181846 0.680181 N\n0.410512 0.288089 0.173912 N\n0.589488 0.711911 0.173912 N\n0.089488 0.788089 0.173912 N\n0.910512 0.211911 0.173912 N\n0.288089 0.589488 0.173912 N\n0.711911 0.410512 0.173912 N\n0.788089 0.910512 0.173912 N\n0.211911 0.089488 0.173912 N\n0.842947 0.342947 0.698664 N\n0.157053 0.657053 0.698664 N\n0.657053 0.842947 0.698664 N\n0.342947 0.157053 0.698664 N\n0.500000 -0.000000 0.094707 N\n0.000000 0.500000 0.094707 N\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Ti",
"Si",
"N"
],
"chemical_system": "N-Si-Ti",
"density": 3.4047585722791145,
"density_atomic": 0.08796429156396526,
"volume": 454.7299738202641,
"volume_molar": 6.8461197753418634,
"formula_full": "Ti6 Si12 N22",
"formula_reduced": "Ti3Si6N11",
"formula_anonymous": "A3B6C11",
"energy": -339.8065121000001,
"energy_per_atom": -8.495162802500001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -331.8645121,
"band_gap": 0.0159000000000002,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 6.0000004,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:32.620000Z",
"spacegroup": 100
}
]
}