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{
"id": "mp-1105236",
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{
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{
"id": "mp-1105234",
"created_at": "2022-09-04T14:42:20.484364Z",
"structure_string": "Y2 Cr2 Te2 O12\n1.0\n-2.596399 -4.496047 -0.000093\n-2.595492 4.495523 0.000186\n0.000170 -0.000295 -9.834984\nY Cr Te O\n2 2 2 12\ndirect\n0.000000 0.000000 0.000000 Y\n0.000000 0.000000 0.500000 Y\n0.333013 0.666507 0.250000 Cr\n0.666987 0.333493 0.750000 Cr\n0.333525 0.666762 0.750000 Te\n0.666475 0.333238 0.250000 Te\n0.365339 0.355407 0.139694 O\n0.644476 0.009916 0.139719 O\n0.989933 0.634546 0.139684 O\n0.634661 0.644593 0.860306 O\n0.355524 0.990084 0.860281 O\n0.010067 0.365454 0.860316 O\n0.644476 0.634560 0.360281 O\n0.365339 0.009932 0.360306 O\n0.989933 0.355388 0.360316 O\n0.355524 0.365440 0.639719 O\n0.634661 0.990068 0.639694 O\n0.010067 0.644612 0.639684 O\n",
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{
"id": "mp-1105233",
"created_at": "2022-09-04T14:41:20.012846Z",
"structure_string": "Ba2 As4 O12\n1.0\n-3.160754 0.000000 3.975487\n-4.318867 0.000000 -3.975487\n3.739811 -9.073171 0.000000\nBa As O\n2 4 12\ndirect\n0.395086 0.145086 0.290171 Ba\n0.604914 0.854914 0.709829 Ba\n0.784244 0.534244 0.068487 As\n0.215756 0.465756 0.931513 As\n0.937572 0.687572 0.375145 As\n0.062428 0.312428 0.624855 As\n0.102463 0.709173 0.061737 O\n0.459274 0.352565 0.061737 O\n0.897537 0.290827 0.938263 O\n0.540726 0.647435 0.938263 O\n0.761061 0.799708 0.231001 O\n0.969940 0.431293 0.231001 O\n0.238939 0.200292 0.768999 O\n0.030060 0.568707 0.768999 O\n0.232241 0.876306 0.464551 O\n0.732310 0.588245 0.464551 O\n0.767759 0.123694 0.535449 O\n0.267690 0.411755 0.535449 O\n",
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{
"id": "mp-1105231",
"created_at": "2022-09-04T14:43:09.465062Z",
"structure_string": "Ba10 P8\n1.0\n0.000000 8.436179 0.000000\n0.000000 0.000000 8.520673\n8.361466 -4.218090 0.000000\nBa P\n10 8\ndirect\n0.020467 0.662121 0.705454 Ba\n0.684987 0.337879 0.705454 Ba\n0.184987 0.162121 0.705454 Ba\n0.520467 0.837879 0.705454 Ba\n0.979533 0.337879 0.294546 Ba\n0.315013 0.662121 0.294546 Ba\n0.815013 0.837879 0.294546 Ba\n0.479533 0.162121 0.294546 Ba\n0.500000 0.500000 0.000000 Ba\n0.000000 0.000000 0.000000 Ba\n0.303280 0.500000 0.606560 P\n0.803280 0.000000 0.606560 P\n0.696720 0.500000 0.393440 P\n0.196720 0.000000 0.393440 P\n0.402981 0.904762 0.000000 P\n0.597019 0.095238 0.000000 P\n0.097019 0.404762 0.000000 P\n0.902981 0.595238 0.000000 P\n",
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{
"id": "mp-1105229",
"created_at": "2022-09-04T14:42:05.251052Z",
"structure_string": "Ga4 Cu4 O8\n1.0\n5.370198 0.000000 0.000000\n0.000000 5.513302 0.000000\n0.000000 0.000000 6.659926\nGa Cu O\n4 4 8\ndirect\n0.002371 0.579732 0.376310 Ga\n0.502371 0.420268 0.623690 Ga\n0.502371 0.920268 0.876310 Ga\n0.002371 0.079732 0.123690 Ga\n0.504109 0.944220 0.367537 Cu\n0.004109 0.055780 0.632463 Cu\n0.004109 0.555780 0.867537 Cu\n0.504109 0.444220 0.132463 Cu\n0.904605 0.907355 0.356235 O\n0.404605 0.092645 0.643765 O\n0.404605 0.592645 0.856235 O\n0.904605 0.407355 0.143765 O\n0.851715 0.942312 0.896758 O\n0.351715 0.057688 0.103242 O\n0.351715 0.557688 0.396758 O\n0.851715 0.442312 0.603242 O\n",
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{
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"created_at": "2022-09-04T14:48:04.370609Z",
"structure_string": "Sc4 Mn2 Ni2 O12\n1.0\n5.052210 0.000009 -0.069972\n0.000010 5.388462 0.000001\n0.000093 0.000001 7.500710\nSc Mn Ni O\n4 2 2 12\ndirect\n0.527806 0.573140 0.245583 Sc\n0.027806 0.926859 0.745580 Sc\n0.472191 0.426861 0.754416 Sc\n0.972195 0.073149 0.254423 Sc\n0.000003 0.499997 0.000016 Mn\n0.499992 0.000004 0.499996 Mn\n0.999994 0.500007 0.499995 Ni\n0.499999 0.999995 0.999994 Ni\n0.140993 0.438022 0.238962 O\n0.640994 0.061980 0.738969 O\n0.859011 0.561980 0.761037 O\n0.359008 0.938013 0.261029 O\n0.305371 0.683652 0.934214 O\n0.805369 0.816341 0.434211 O\n0.694634 0.316346 0.065785 O\n0.194632 0.183656 0.565790 O\n0.822773 0.798402 0.077677 O\n0.322768 0.701601 0.577681 O\n0.177229 0.201596 0.922320 O\n0.677233 0.298399 0.422322 O\n",
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{
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{
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"structure_string": "Ca1 Cu3 Ir4 O12\n1.0\n-3.764566 3.764566 3.764566\n3.764566 -3.764566 3.764566\n3.764566 3.764566 -3.764566\nCa Cu Ir O\n1 3 4 12\ndirect\n0.000000 0.000000 0.000000 Ca\n0.500000 0.000000 0.500000 Cu\n0.000000 0.500000 0.500000 Cu\n0.500000 0.500000 0.000000 Cu\n0.000000 0.000000 0.500000 Ir\n0.500000 0.000000 0.000000 Ir\n0.000000 0.500000 0.000000 Ir\n0.500000 0.500000 0.500000 Ir\n0.694660 0.830950 0.525610 O\n0.694660 0.169050 0.863709 O\n0.305340 0.830950 0.136291 O\n0.305340 0.169050 0.474390 O\n0.830950 0.525610 0.694660 O\n0.169050 0.863709 0.694660 O\n0.830950 0.136291 0.305340 O\n0.169050 0.474390 0.305340 O\n0.525610 0.694660 0.830950 O\n0.863709 0.694660 0.169050 O\n0.136291 0.305340 0.830950 O\n0.474390 0.305340 0.169050 O\n",
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{
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"structure_string": "Na4 Os4 O12\n1.0\n5.431191 0.000044 0.000902\n0.000050 7.653059 0.002484\n0.000859 0.001751 5.391484\nNa Os O\n4 4 12\ndirect\n0.032660 0.249859 0.993372 Na\n0.967341 0.750140 0.006628 Na\n0.532597 0.250034 0.506670 Na\n0.467402 0.749966 0.493329 Na\n0.999999 0.000000 0.500000 Os\n0.000001 0.500000 0.500001 Os\n0.500001 0.500000 0.000001 Os\n0.500000 0.000000 0.999999 Os\n0.489038 0.249914 0.081375 O\n0.510962 0.750086 0.918624 O\n0.989066 0.250079 0.418704 O\n0.010934 0.749921 0.581296 O\n0.289683 0.040926 0.709191 O\n0.710293 0.540867 0.290760 O\n0.710317 0.959074 0.290809 O\n0.289708 0.459133 0.709240 O\n0.789675 0.459111 0.790804 O\n0.210265 0.959091 0.209202 O\n0.210324 0.540889 0.209196 O\n0.789735 0.040909 0.790799 O\n",
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{
"id": "mp-1105217",
"created_at": "2022-09-04T14:47:30.673166Z",
"structure_string": "Ba2 La4 Pd2 O10\n1.0\n0.000000 0.000000 5.997476\n6.923703 0.000000 0.000000\n0.000000 6.923703 0.000000\nBa La Pd O\n2 4 2 10\ndirect\n0.000000 0.500000 0.500000 Ba\n0.000000 0.000000 0.000000 Ba\n0.500000 0.176470 0.676470 La\n0.500000 0.823530 0.323530 La\n0.500000 0.323530 0.176470 La\n0.500000 0.676470 0.823530 La\n0.000000 0.000000 0.500000 Pd\n0.000000 0.500000 0.000000 Pd\n0.246542 0.358191 0.858191 O\n0.246542 0.641809 0.141809 O\n0.246542 0.141809 0.358191 O\n0.246542 0.858191 0.641809 O\n0.753458 0.641809 0.141809 O\n0.753458 0.358191 0.858191 O\n0.753458 0.858191 0.641809 O\n0.753458 0.141809 0.358191 O\n0.500000 0.500000 0.500000 O\n0.500000 0.000000 0.000000 O\n",
"nsites": 18,
"nelements": 4,
"elements": [
"Ba",
"La",
"Pd",
"O"
],
"chemical_system": "Ba-La-O-Pd",
"density": 6.948787197619837,
"density_atomic": 0.06260761014917855,
"volume": 287.5049847312559,
"volume_molar": 9.618863818073743,
"formula_full": "Ba2 La4 Pd2 O10",
"formula_reduced": "BaLa2PdO5",
"formula_anonymous": "ABC2D5",
"energy": -137.92111737,
"energy_per_atom": -7.662284298333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -131.05111737,
"band_gap": 2.3421000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0012957,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:09.396000Z",
"spacegroup": 127
},
{
"id": "mp-1105216",
"created_at": "2022-09-04T14:42:46.324411Z",
"structure_string": "Li2 Ta2 O6\n1.0\n-3.798498 0.000000 -3.375600\n3.798498 0.000000 -3.375600\n0.000000 -5.682455 0.000000\nLi Ta O\n2 2 6\ndirect\n0.500000 0.500000 0.000000 Li\n0.500000 0.500000 0.500000 Li\n0.920597 0.079403 0.750000 Ta\n0.079403 0.920597 0.250000 Ta\n0.683085 0.316915 0.750000 O\n0.316915 0.683085 0.250000 O\n0.186772 0.186772 0.000000 O\n0.813228 0.813228 0.500000 O\n0.813228 0.813228 0.000000 O\n0.186772 0.186772 0.500000 O\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Li",
"Ta",
"O"
],
"chemical_system": "Li-O-Ta",
"density": 5.375939422972849,
"density_atomic": 0.06862322415785484,
"volume": 145.72326093272562,
"volume_molar": 8.775659893430825,
"formula_full": "Li2 Ta2 O6",
"formula_reduced": "LiTaO3",
"formula_anonymous": "ABC3",
"energy": -87.01202891,
"energy_per_atom": -8.701202891,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -82.89002890999998,
"band_gap": 3.7436,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0006869,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:54.780000Z",
"spacegroup": 63
}
]
}