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{
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{
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{
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"structure_string": "Al22 In2 O34\n1.0\n2.828073 -4.898367 0.000000\n2.828073 4.898367 0.000000\n0.000000 0.000000 23.061733\nAl In O\n22 2 34\ndirect\n0.167328 0.832672 0.894351 Al\n0.167328 0.832672 0.605649 Al\n0.333333 0.666667 0.175436 Al\n0.333333 0.666667 0.024636 Al\n0.000000 0.000000 0.000000 Al\n0.000000 0.000000 0.500000 Al\n0.333333 0.666667 0.324564 Al\n0.333333 0.666667 0.475364 Al\n0.167328 0.334656 0.605649 Al\n0.167328 0.334656 0.894351 Al\n0.665344 0.832672 0.894351 Al\n0.665344 0.832672 0.605649 Al\n0.334656 0.167328 0.394351 Al\n0.334656 0.167328 0.105649 Al\n0.832672 0.665344 0.394351 Al\n0.666667 0.333333 0.675436 Al\n0.666667 0.333333 0.824564 Al\n0.666667 0.333333 0.975364 Al\n0.666667 0.333333 0.524636 Al\n0.832672 0.665344 0.105649 Al\n0.832672 0.167328 0.105649 Al\n0.832672 0.167328 0.394351 Al\n0.333333 0.666667 0.750000 In\n0.666667 0.333333 0.250000 In\n0.157173 0.842827 0.049174 O\n0.157173 0.842827 0.450826 O\n0.003142 0.501571 0.855935 O\n0.003142 0.501571 0.644065 O\n0.157173 0.314345 0.450826 O\n0.333333 0.666667 0.250000 O\n0.000000 0.000000 0.139731 O\n0.333333 0.666667 0.944916 O\n0.000000 0.000000 0.360269 O\n0.000000 0.000000 0.639731 O\n0.000000 0.000000 0.860269 O\n0.333333 0.666667 0.555084 O\n0.157173 0.314345 0.049174 O\n0.498429 0.996858 0.644065 O\n0.498429 0.996858 0.855935 O\n0.314345 0.157173 0.549174 O\n0.314345 0.157173 0.950826 O\n0.498429 0.501571 0.855935 O\n0.498429 0.501571 0.644065 O\n0.501571 0.498429 0.144065 O\n0.501571 0.498429 0.355935 O\n0.685655 0.842827 0.450826 O\n0.685655 0.842827 0.049174 O\n0.501571 0.003142 0.355935 O\n0.666667 0.333333 0.444916 O\n0.666667 0.333333 0.750000 O\n0.666667 0.333333 0.055084 O\n0.842827 0.685655 0.950826 O\n0.842827 0.685655 0.549174 O\n0.501571 0.003142 0.144065 O\n0.996858 0.498429 0.144065 O\n0.996858 0.498429 0.355935 O\n0.842827 0.157173 0.549174 O\n0.842827 0.157173 0.950826 O\n",
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"structure_string": "La22 Mn24 O72\n1.0\n11.115509 0.020129 0.000000\n5.567926 5.596380 0.000000\n0.000000 0.000000 23.592156\nLa Mn O\n22 24 72\ndirect\n0.259241 0.003937 0.417199 La\n0.259241 0.003937 0.749468 La\n0.236175 0.503918 0.248992 La\n0.236175 0.503918 0.917675 La\n0.231654 0.509601 0.583333 La\n0.261473 0.494009 0.083333 La\n0.257395 0.499223 0.419013 La\n0.257395 0.499223 0.747654 La\n0.253285 0.984370 0.583333 La\n0.244099 0.991019 0.245917 La\n0.244099 0.991019 0.920750 La\n0.746715 0.015630 0.083333 La\n0.755901 0.008981 0.420750 La\n0.755901 0.008981 0.745917 La\n0.738527 0.505991 0.583333 La\n0.742605 0.500777 0.247654 La\n0.742605 0.500777 0.919013 La\n0.763825 0.496082 0.748992 La\n0.768346 0.490399 0.083333 La\n0.763825 0.496082 0.417675 La\n0.740759 0.996063 0.249468 La\n0.740759 0.996063 0.917199 La\n-0.000045 0.000573 0.001220 Mn\n-0.000045 0.000573 0.165447 Mn\n0.000000 0.000000 0.333333 Mn\n1.000045 0.999427 0.501220 Mn\n1.000045 0.999427 0.665447 Mn\n0.000000 0.000000 0.833333 Mn\n0.496678 0.000520 0.001309 Mn\n0.496678 0.000520 0.165358 Mn\n0.500000 0.000000 0.333333 Mn\n0.503322 0.999480 0.501309 Mn\n0.503322 0.999480 0.665358 Mn\n0.500000 0.000000 0.833333 Mn\n0.503154 0.494543 0.501413 Mn\n0.500000 0.500000 0.833333 Mn\n0.496846 0.505457 0.165254 Mn\n0.503154 0.494543 0.665254 Mn\n0.496846 0.505457 0.001413 Mn\n0.500000 0.500000 0.333333 Mn\n0.002553 0.495929 0.165710 Mn\n0.997447 0.504071 0.500957 Mn\n0.000000 0.500000 0.833333 Mn\n0.002553 0.495929 0.000957 Mn\n0.000000 0.500000 0.333333 Mn\n0.997447 0.504071 0.665710 Mn\n0.995480 0.255048 0.005655 O\n0.995480 0.255048 0.161011 O\n0.023227 0.228270 0.346306 O\n0.022800 0.227993 0.486267 O\n0.022800 0.227993 0.680400 O\n0.023227 0.228270 0.820361 O\n0.043810 0.424673 0.583333 O\n0.042939 0.426031 0.915622 O\n0.042939 0.426031 0.251045 O\n0.250020 0.275193 0.347599 O\n0.249593 0.290925 0.159645 O\n0.249593 0.290925 0.007021 O\n0.251188 0.263069 0.485935 O\n0.250020 0.275193 0.819068 O\n0.251188 0.263069 0.680732 O\n0.019094 0.926228 0.083333 O\n0.031389 0.933125 0.416013 O\n0.031389 0.933125 0.750654 O\n0.468721 0.071007 0.251292 O\n0.447862 0.071850 0.583333 O\n0.468721 0.071007 0.915375 O\n0.248645 0.728216 0.181203 O\n0.249558 0.728518 0.319205 O\n0.251217 0.731390 0.512515 O\n0.249558 0.728518 0.847462 O\n0.251217 0.731390 0.654151 O\n0.248645 0.728216 0.985464 O\n0.526459 0.223571 0.346862 O\n0.520689 0.228671 0.157610 O\n0.520689 0.228671 0.009056 O\n0.526459 0.223571 0.819805 O\n0.508634 0.241490 0.682579 O\n0.508634 0.241490 0.484088 O\n0.457686 0.572526 0.751572 O\n0.472593 0.530117 0.083333 O\n0.457686 0.572526 0.415095 O\n0.527407 0.469883 0.583333 O\n0.542314 0.427474 0.251572 O\n0.542314 0.427474 0.915095 O\n0.479311 0.771329 0.657610 O\n0.491366 0.758510 0.182579 O\n0.473541 0.776429 0.319805 O\n0.479311 0.771329 0.509056 O\n0.473541 0.776429 0.846862 O\n0.491366 0.758510 0.984088 O\n0.751355 0.271784 0.485464 O\n0.750442 0.271482 0.347462 O\n0.751355 0.271784 0.681203 O\n0.748783 0.268610 0.154151 O\n0.748783 0.268610 0.012515 O\n0.750442 0.271482 0.819205 O\n0.531279 0.928993 0.415375 O\n0.552138 0.928150 0.083333 O\n0.531279 0.928993 0.751292 O\n0.968611 0.066875 0.250654 O\n0.980906 0.073772 0.583333 O\n0.968611 0.066875 0.916013 O\n0.750407 0.709075 0.507021 O\n0.749980 0.724807 0.847599 O\n0.748812 0.736931 0.180732 O\n0.749980 0.724807 0.319068 O\n0.750407 0.709075 0.659645 O\n0.748812 0.736931 0.985935 O\n0.956190 0.575327 0.083333 O\n0.957061 0.573969 0.415622 O\n0.957061 0.573969 0.751045 O\n0.977200 0.772007 0.180400 O\n0.976773 0.771730 0.320361 O\n0.004520 0.744952 0.505655 O\n0.976773 0.771730 0.846306 O\n0.004520 0.744952 0.661011 O\n0.977200 0.772007 0.986267 O\n",
"nsites": 118,
"nelements": 3,
"elements": [
"La",
"Mn",
"O"
],
"chemical_system": "La-Mn-O",
"density": 6.264257923914676,
"density_atomic": 0.0805491558748444,
"volume": 1464.9439676729319,
"volume_molar": 7.476354897321428,
"formula_full": "La22 Mn24 O72",
"formula_reduced": "La11Mn12O36",
"formula_anonymous": "A11B12C36",
"energy": -1028.13369741,
"energy_per_atom": -8.712997435677966,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -938.63769741,
"band_gap": 0.0060000000000002,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 89.9999992,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:31.666000Z",
"spacegroup": 11
},
{
"id": "mp-1024049",
"created_at": "2022-09-04T14:41:50.992604Z",
"structure_string": "Na8 Zn8 Se12\n1.0\n6.878322 7.797554 0.000000\n-6.878322 7.797554 0.000000\n0.000000 3.229345 6.341033\nNa Zn Se\n8 8 12\ndirect\n0.430460 0.569540 0.750000 Na\n0.569540 0.430460 0.250000 Na\n0.721757 0.278243 0.750000 Na\n0.278243 0.721757 0.250000 Na\n0.809576 0.979446 0.636908 Na\n0.020554 0.190424 0.863092 Na\n0.190424 0.020554 0.363092 Na\n0.979446 0.809576 0.136908 Na\n0.364148 0.210393 0.796801 Zn\n0.789607 0.635852 0.703199 Zn\n0.635852 0.789607 0.203199 Zn\n0.210393 0.364148 0.296801 Zn\n0.079821 0.548278 0.762372 Zn\n0.451722 0.920179 0.737628 Zn\n0.920179 0.451722 0.237628 Zn\n0.548278 0.079821 0.262372 Zn\n0.276048 0.425174 0.567756 Se\n0.574826 0.723952 0.932244 Se\n0.723952 0.574826 0.432244 Se\n0.425174 0.276048 0.067756 Se\n0.581742 0.146316 0.550817 Se\n0.853684 0.418258 0.949183 Se\n0.418258 0.853684 0.449183 Se\n0.146316 0.581742 0.050817 Se\n0.003177 0.768825 0.555028 Se\n0.231175 0.996823 0.944972 Se\n0.996823 0.231175 0.444972 Se\n0.768825 0.003177 0.055028 Se\n",
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"elements": [
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],
"chemical_system": "Na-Se-Zn",
"density": 4.039616398260673,
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"volume": 680.1910340294454,
"volume_molar": 14.629307680768823,
"formula_full": "Na8 Zn8 Se12",
"formula_reduced": "Na2Zn2Se3",
"formula_anonymous": "A2B2C3",
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"updated_at": "2021-11-28T01:35:38.923000Z",
"spacegroup": 15
},
{
"id": "mp-1207597",
"created_at": "2022-09-04T14:41:50.883748Z",
"structure_string": "Yb8 Al2\n1.0\n-6.067799 -6.067799 0.000000\n-6.067799 0.000000 -6.067799\n0.000000 -6.067799 -6.067799\nYb Al\n8 2\ndirect\n0.609532 0.609532 0.609532 Yb\n0.171404 0.609532 0.609532 Yb\n0.609532 0.171404 0.609532 Yb\n0.578596 0.140468 0.140468 Yb\n0.140468 0.140468 0.140468 Yb\n0.609532 0.609532 0.171404 Yb\n0.140468 0.578596 0.140468 Yb\n0.140468 0.140468 0.578596 Yb\n0.000000 0.000000 0.000000 Al\n0.750000 0.750000 0.750000 Al\n",
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"elements": [
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],
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"volume": 446.8106886623593,
"volume_molar": 26.907568601972642,
"formula_full": "Yb8 Al2",
"formula_reduced": "Yb4Al",
"formula_anonymous": "AB4",
"energy": -15.95637754,
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"updated_at": "2021-11-28T01:35:30.126000Z",
"spacegroup": 227
},
{
"id": "mp-1096988",
"created_at": "2022-09-04T14:41:51.256023Z",
"structure_string": "Ga2 Cu2 Br6\n1.0\n-3.821598 3.821598 4.818426\n3.821598 -3.821598 4.818426\n3.821598 3.821598 -4.818426\nGa Cu Br\n2 2 6\ndirect\n0.500000 0.500000 0.000000 Ga\n0.000000 0.000000 0.000000 Ga\n0.250000 0.750000 0.500000 Cu\n0.750000 0.250000 0.500000 Cu\n0.750000 0.750000 0.000000 Br\n0.250000 0.250000 0.000000 Br\n0.152352 0.652352 0.804705 Br\n0.847648 0.347648 0.195295 Br\n0.652352 0.847648 0.500000 Br\n0.347648 0.152352 0.500000 Br\n",
"nsites": 10,
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"elements": [
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"Cu",
"Br"
],
"chemical_system": "Br-Cu-Ga",
"density": 4.400587038196068,
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"volume": 281.4849547225065,
"volume_molar": 16.951420191611607,
"formula_full": "Ga2 Cu2 Br6",
"formula_reduced": "GaCuBr3",
"formula_anonymous": "ABC3",
"energy": -29.0044701,
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"updated_at": "2021-11-28T01:35:34.052000Z",
"spacegroup": 140
}
]
}