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{
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{
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{
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"structure_string": "Sr2 La2 I10\n1.0\n4.614464 0.000000 0.000000\n0.000000 8.699086 0.000000\n0.000000 0.737261 15.202346\nSr La I\n2 2 10\ndirect\n0.750000 0.547296 0.645910 Sr\n0.250000 0.452704 0.354090 Sr\n0.250000 0.946928 0.840947 La\n0.750000 0.053072 0.159053 La\n0.750000 0.951723 0.685522 I\n0.250000 0.849358 0.064803 I\n0.250000 0.701220 0.517802 I\n0.750000 0.671900 0.879182 I\n0.750000 0.680617 0.262755 I\n0.250000 0.319383 0.737245 I\n0.250000 0.328100 0.120818 I\n0.750000 0.298780 0.482198 I\n0.750000 0.150642 0.935197 I\n0.250000 0.048277 0.314478 I\n",
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},
{
"id": "mp-772160",
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"structure_string": "Sr2 La2 I10\n1.0\n10.991378 3.205906 0.000000\n-10.991378 3.205906 0.000000\n0.000000 0.754364 7.944679\nSr La I\n2 2 10\ndirect\n0.675601 0.321803 0.256373 Sr\n0.321803 0.675601 0.756373 Sr\n0.920269 0.079766 0.249392 La\n0.079766 0.920269 0.749392 La\n0.788509 0.712530 0.106529 I\n0.805811 0.199588 0.992848 I\n0.629097 0.369553 0.744375 I\n0.795711 0.190162 0.505751 I\n0.712530 0.788509 0.606529 I\n0.284012 0.207848 0.392051 I\n0.199588 0.805811 0.492848 I\n0.369553 0.629097 0.244375 I\n0.190162 0.795711 0.005751 I\n0.207848 0.284012 0.892051 I\n",
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"density": 5.107367239448533,
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"volume": 559.898466778413,
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"formula_full": "Sr2 La2 I10",
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{
"id": "mp-1218221",
"created_at": "2022-09-04T14:47:55.883394Z",
"structure_string": "Sr4 La4 In4 O16\n1.0\n0.000000 0.000000 -5.981847\n0.000000 -5.990761 0.000000\n-12.539171 0.000000 0.000000\nSr La In O\n4 4 4 16\ndirect\n0.469100 0.014308 0.353209 Sr\n0.030900 0.514308 0.646791 Sr\n0.469100 0.514308 0.146791 Sr\n0.030900 0.014308 0.853209 Sr\n0.549184 0.485796 0.853781 La\n0.950816 0.985796 0.146219 La\n0.549184 0.985796 0.646219 La\n0.950816 0.485796 0.353781 La\n0.496417 0.998346 0.000709 In\n0.496417 0.498346 0.499291 In\n0.003583 0.498346 0.999291 In\n0.003583 0.998346 0.500709 In\n0.720786 0.778642 0.469521 O\n0.290180 0.707136 0.965662 O\n0.779214 0.278642 0.530479 O\n0.209820 0.207136 0.034338 O\n0.290180 0.207136 0.534338 O\n0.720786 0.278642 0.030479 O\n0.209820 0.707136 0.465662 O\n0.779214 0.778642 0.969521 O\n0.562569 0.918988 0.171589 O\n0.469767 0.596785 0.677075 O\n0.937431 0.418988 0.828411 O\n0.030233 0.096785 0.322925 O\n0.469767 0.096785 0.822925 O\n0.562569 0.418988 0.328411 O\n0.030233 0.596785 0.177075 O\n0.937431 0.918988 0.671589 O\n",
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{
"id": "mp-1026763",
"created_at": "2022-09-04T14:42:25.245095Z",
"structure_string": "Sr1 La1 Mg14\n1.0\n6.816140 -0.000000 0.000000\n-3.408070 5.902950 0.000000\n-0.000000 -0.000000 10.417704\nSr La Mg\n1 1 14\ndirect\n0.166667 0.333333 0.625000 Sr\n0.166667 0.333333 0.125000 La\n0.174283 0.837141 0.125000 Mg\n0.174312 0.837156 0.625000 Mg\n0.662859 0.325717 0.125000 Mg\n0.662844 0.325688 0.625000 Mg\n0.662859 0.837141 0.125000 Mg\n0.662844 0.837156 0.625000 Mg\n0.341863 0.158137 0.372765 Mg\n0.341863 0.158137 0.877235 Mg\n0.341863 0.683727 0.372765 Mg\n0.341863 0.683727 0.877235 Mg\n0.816273 0.158137 0.372765 Mg\n0.816273 0.158137 0.877235 Mg\n0.833333 0.666667 0.373991 Mg\n0.833333 0.666667 0.876009 Mg\n",
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{
"id": "mp-1026779",
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"structure_string": "Sr1 La1 Mg14\n1.0\n6.702801 0.020348 0.000000\n-3.333779 5.774274 0.000000\n0.000000 0.000000 10.662315\nSr La Mg\n1 1 14\ndirect\n0.171369 0.835684 0.125000 Sr\n0.172755 0.336377 0.125000 La\n0.164656 0.332328 0.625000 Mg\n0.165460 0.832729 0.625000 Mg\n0.665198 0.331384 0.125000 Mg\n0.667626 0.333457 0.625000 Mg\n0.665198 0.833813 0.125000 Mg\n0.667626 0.834169 0.625000 Mg\n0.339475 0.171884 0.390021 Mg\n0.339475 0.171884 0.859979 Mg\n0.339475 0.667593 0.390021 Mg\n0.339475 0.667593 0.859979 Mg\n0.827437 0.163719 0.379787 Mg\n0.827437 0.163719 0.870213 Mg\n0.823668 0.661835 0.381384 Mg\n0.823668 0.661835 0.868616 Mg\n",
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{
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{
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"structure_string": "Sr2 La2 Mg12\n1.0\n5.392826 0.000000 0.000000\n0.000000 7.449959 0.000000\n0.000000 0.000000 11.600515\nSr La Mg\n2 2 12\ndirect\n0.500000 0.500000 0.837967 Sr\n0.500000 0.000000 0.337967 Sr\n0.500000 0.500000 0.345268 La\n0.500000 0.000000 0.845268 La\n0.500000 0.255032 0.084404 Mg\n0.500000 0.744968 0.084404 Mg\n0.000000 0.243951 0.922937 Mg\n0.000000 0.756049 0.922937 Mg\n0.000000 0.500000 0.156499 Mg\n0.000000 0.500000 0.645589 Mg\n0.500000 0.755032 0.584404 Mg\n0.500000 0.244968 0.584404 Mg\n0.000000 0.743951 0.422937 Mg\n0.000000 0.256049 0.422937 Mg\n0.000000 0.000000 0.656499 Mg\n0.000000 0.000000 0.145589 Mg\n",
"nsites": 16,
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"density": 2.653317800712324,
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"volume": 466.0661489032404,
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"formula_full": "Sr2 La2 Mg12",
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{
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{
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"structure_string": "Sr2 La2 Mg2 Ru2 O12\n1.0\n5.650880 0.000000 0.000000\n0.000000 5.640667 0.000000\n0.000000 5.601343 7.948101\nSr La Mg Ru O\n2 2 2 2 12\ndirect\n0.226310 0.245069 0.250969 Sr\n0.773690 0.245069 0.750969 Sr\n0.282352 0.760009 0.750471 La\n0.717648 0.760009 0.250471 La\n0.752773 0.500093 0.000650 Mg\n0.247227 0.500093 0.500650 Mg\n0.751157 0.999202 0.500428 Ru\n0.248843 0.999202 0.000428 Ru\n0.961853 0.766589 0.457646 O\n0.038147 0.766589 0.957646 O\n0.526616 0.226072 0.538128 O\n0.473384 0.226072 0.038128 O\n0.028849 0.166319 0.542035 O\n0.971151 0.166319 0.042035 O\n0.484182 0.817591 0.459868 O\n0.515818 0.817591 0.959868 O\n0.760334 0.327624 0.256780 O\n0.239666 0.327624 0.756780 O\n0.732589 0.691432 0.743026 O\n0.267411 0.691432 0.243026 O\n",
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"formula_full": "Sr2 La2 Mg2 Ru2 O12",
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{
"id": "mp-1218203",
"created_at": "2022-09-04T14:48:16.182905Z",
"structure_string": "Sr2 La2 Mg2 Ta2 O12\n1.0\n5.713747 0.000000 0.000000\n0.000000 5.680749 0.000000\n0.000000 5.685418 8.032956\nSr La Mg Ta O\n2 2 2 2 12\ndirect\n0.272723 0.256207 0.749357 Sr\n0.727277 0.256207 0.249357 Sr\n0.215627 0.740309 0.247006 La\n0.784373 0.740309 0.747006 La\n0.252539 0.999286 0.499769 Mg\n0.747461 0.999286 0.999769 Mg\n0.747915 0.500651 0.498981 Ta\n0.252085 0.500651 0.998981 Ta\n0.735568 0.165486 0.742409 O\n0.264432 0.165486 0.242409 O\n0.771247 0.812248 0.257500 O\n0.228753 0.812248 0.757500 O\n0.973409 0.274937 0.461464 O\n0.026591 0.274937 0.961464 O\n0.539916 0.732326 0.545118 O\n0.460084 0.732326 0.045118 O\n0.470234 0.339256 0.454446 O\n0.529766 0.339256 0.954446 O\n0.014024 0.679294 0.543950 O\n0.985976 0.679294 0.043950 O\n",
"nsites": 20,
"nelements": 5,
"elements": [
"Sr",
"La",
"Mg",
"Ta",
"O"
],
"chemical_system": "La-Mg-O-Sr-Ta",
"density": 6.722420992123264,
"density_atomic": 0.07670576410966104,
"volume": 260.7365982484361,
"volume_molar": 7.850962479678259,
"formula_full": "Sr2 La2 Mg2 Ta2 O12",
"formula_reduced": "SrLaMgTaO6",
"formula_anonymous": "ABCDE6",
"energy": -170.23035274,
"energy_per_atom": -8.511517637,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -161.98635274,
"band_gap": 4.0756000000000006,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0001298,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:44.384000Z",
"spacegroup": 7
}
]
}