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{
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{
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{
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{
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"id": "mp-1212218",
"created_at": "2022-09-04T14:48:02.187283Z",
"structure_string": "La32 Sb8 Se60\n1.0\n-8.332503 -8.332503 10.503244\n-8.332503 8.332503 -10.503244\n8.332503 -8.332503 -10.503244\nLa Sb Se\n32 8 60\ndirect\n0.631492 0.468979 0.799468 La\n0.368508 0.167976 0.837488 La\n0.169512 0.587488 0.718979 La\n0.669512 0.968979 0.337488 La\n0.830488 0.549468 0.417976 La\n0.330488 0.667976 0.299468 La\n0.868508 0.087488 0.917976 La\n0.131492 0.049468 0.218979 La\n0.826047 0.782188 0.917513 La\n0.173953 0.091466 0.956141 La\n0.364675 0.706141 0.032188 La\n0.864675 0.282188 0.456141 La\n0.635325 0.667513 0.341466 La\n0.135325 0.591466 0.417513 La\n0.673953 0.206141 0.841466 La\n0.326047 0.167513 0.532188 La\n0.345684 0.458086 0.528449 La\n0.654316 0.182765 0.112402 La\n0.429636 0.862402 0.708086 La\n0.929636 0.958086 0.612402 La\n0.570364 0.278449 0.432765 La\n0.070364 0.682765 0.028449 La\n0.154316 0.362401 0.932765 La\n0.845684 0.778449 0.208086 La\n0.707719 0.601721 0.608478 La\n0.292281 0.900759 0.894001 La\n0.493242 0.644001 0.851721 La\n0.993242 0.101721 0.394001 La\n0.506758 0.358478 0.150759 La\n0.006758 0.400759 0.108478 La\n0.792281 0.144001 0.650759 La\n0.207719 0.858478 0.351721 La\n0.612424 0.799241 0.618914 Sb\n0.387576 0.006490 0.186817 Sb\n0.680327 0.936817 0.049241 Sb\n0.180327 0.299241 0.686817 Sb\n0.319673 0.368914 0.256490 Sb\n0.819673 0.506490 0.118914 Sb\n0.887576 0.436817 0.756490 Sb\n0.112424 0.868914 0.549241 Sb\n0.587653 0.623398 0.718084 Se\n0.412347 0.130430 0.035745 Se\n0.405314 0.785745 0.873398 Se\n0.905314 0.123398 0.535745 Se\n0.594686 0.468084 0.380430 Se\n0.094686 0.630430 0.218084 Se\n0.912347 0.285745 0.880430 Se\n0.087653 0.968084 0.373398 Se\n0.512027 0.627437 0.461846 Se\n0.487973 0.949820 0.115410 Se\n0.665590 0.865410 0.877437 Se\n0.165590 0.127437 0.615410 Se\n0.334410 0.211846 0.199820 Se\n0.834410 0.449820 0.961847 Se\n0.987973 0.365410 0.699820 Se\n0.012027 0.711847 0.377437 Se\n0.200571 0.473437 0.328284 Se\n0.799429 0.127713 0.272866 Se\n0.645152 0.022866 0.723437 Se\n0.145152 0.973437 0.772866 Se\n0.354848 0.078284 0.377713 Se\n0.854848 0.627713 0.828284 Se\n0.299429 0.522866 0.877713 Se\n0.700571 0.578284 0.223437 Se\n0.817155 0.835320 0.726620 Se\n0.182845 0.909465 0.018165 Se\n0.608700 0.768165 0.085320 Se\n0.108700 0.335320 0.518165 Se\n0.391300 0.476620 0.159465 Se\n0.891300 0.409465 0.226620 Se\n0.682845 0.268165 0.659465 Se\n0.317155 0.976620 0.585320 Se\n0.000000 0.999793 0.999793 Se\n0.500000 0.749793 0.249793 Se\n0.000000 0.499793 0.499793 Se\n0.500000 0.249793 0.749793 Se\n0.810155 0.476233 0.589032 Se\n0.189845 0.778877 0.666078 Se\n0.387201 0.416078 0.726233 Se\n0.887201 0.976233 0.166078 Se\n0.612799 0.339032 0.028877 Se\n0.112799 0.278877 0.089032 Se\n0.689845 0.916078 0.528877 Se\n0.310155 0.839032 0.226233 Se\n0.510378 0.383534 0.560384 Se\n0.489622 0.050006 0.873156 Se\n0.323151 0.623156 0.633534 Se\n0.823151 0.883534 0.373156 Se\n0.676849 0.310384 0.300006 Se\n0.176849 0.550006 0.060384 Se\n0.989622 0.123156 0.800006 Se\n0.010378 0.810384 0.133534 Se\n0.353267 0.785211 0.481321 Se\n0.646733 0.128054 0.431944 Se\n0.803890 0.181944 0.035211 Se\n0.303890 0.285211 0.931944 Se\n0.196110 0.231321 0.378054 Se\n0.696110 0.628054 0.981321 Se\n0.146733 0.681944 0.878054 Se\n0.853267 0.731321 0.535211 Se\n",
"nsites": 100,
"nelements": 3,
"elements": [
"La",
"Sb",
"Se"
],
"chemical_system": "La-Sb-Se",
"density": 5.7818310416302,
"density_atomic": 0.034281956272157875,
"volume": 2916.986393837014,
"volume_molar": 17.5665026586913,
"formula_full": "La32 Sb8 Se60",
"formula_reduced": "La8Sb2Se15",
"formula_anonymous": "A2B8C15",
"energy": -596.58685971,
"energy_per_atom": -5.9658685971,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -568.26685971,
"band_gap": 1.5434,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:22.103000Z",
"spacegroup": 110
},
{
"id": "mp-1522133",
"created_at": "2022-09-04T14:48:12.260209Z",
"structure_string": "Ba2 Sr2 Nd2 Sb2 O12\n1.0\n6.058589 -0.000576 -0.016000\n-0.004254 6.071955 -0.011650\n-0.027257 -0.020435 8.567382\nBa Sr Nd Sb O\n2 2 2 2 12\ndirect\n0.504414 0.519977 0.249984 Ba\n0.495586 0.480023 0.750016 Ba\n0.993946 0.029916 0.252572 Sr\n0.006054 0.970084 0.747428 Sr\n-0.000000 0.500000 -0.000000 Nd\n0.500000 -0.000000 0.500000 Nd\n0.500000 -0.000000 -0.000000 Sb\n-0.000000 0.500000 0.500000 Sb\n0.238670 0.199829 0.957441 O\n0.260812 0.703208 0.525838 O\n0.761330 0.800171 0.042559 O\n0.739188 0.296792 0.474162 O\n0.296440 0.740320 0.965955 O\n0.194432 0.232870 0.540534 O\n0.703560 0.259680 0.034045 O\n0.805568 0.767130 0.459466 O\n0.421574 0.998021 0.230361 O\n0.057047 0.465933 0.269115 O\n0.578426 0.001979 0.769639 O\n0.942953 0.534067 0.730885 O\n",
"nsites": 20,
"nelements": 5,
"elements": [
"Ba",
"Sr",
"Nd",
"Sb",
"O"
],
"chemical_system": "Ba-Nd-O-Sb-Sr",
"density": 6.184922985340235,
"density_atomic": 0.06345816292341656,
"volume": 315.1682790460964,
"volume_molar": 9.489938697512756,
"formula_full": "Ba2 Sr2 Nd2 Sb2 O12",
"formula_reduced": "BaSrNdSbO6",
"formula_anonymous": "ABCDE6",
"energy": -144.54334643,
"energy_per_atom": -7.2271673215000005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -136.29934643,
"band_gap": 3.6367,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:33.108000Z",
"spacegroup": 2
},
{
"id": "mp-740750",
"created_at": "2022-09-04T14:41:07.349329Z",
"structure_string": "Na8 P8 H12 O30\n1.0\n6.694454 0.000000 0.000000\n-0.174072 10.080574 0.000000\n-2.175167 -2.772195 10.753102\nNa P H O\n8 8 12 30\ndirect\n0.749087 0.027380 0.413009 Na\n0.250913 0.972620 0.586991 Na\n0.919288 0.715979 0.235593 Na\n0.080712 0.284021 0.764407 Na\n0.506313 0.660446 0.635973 Na\n0.493687 0.339554 0.364027 Na\n0.815693 0.560638 0.892984 Na\n0.184307 0.439362 0.107016 Na\n0.403202 0.773714 0.189508 P\n0.596798 0.226286 0.810492 P\n0.318623 0.642957 0.911846 P\n0.681377 0.357043 0.088154 P\n0.032236 0.754845 0.738913 P\n0.967764 0.245155 0.261087 P\n0.218857 0.019134 0.301937 P\n0.781143 0.980866 0.698063 P\n0.960541 0.860163 0.041168 H\n0.039459 0.139837 0.958832 H\n0.726560 0.818357 0.016104 H\n0.273440 0.181643 0.983896 H\n0.979033 0.343437 0.507104 H\n0.020967 0.656563 0.492896 H\n0.961772 0.459825 0.625738 H\n0.038228 0.540175 0.374262 H\n0.575804 0.385173 0.642441 H\n0.424196 0.614827 0.357559 H\n0.341025 0.388857 0.595949 H\n0.658975 0.611143 0.404051 H\n0.732583 0.332418 0.786183 O\n0.267417 0.667582 0.213817 O\n0.561489 0.267676 0.952356 O\n0.438511 0.732324 0.047644 O\n0.725159 0.090975 0.817104 O\n0.274841 0.909025 0.182896 O\n0.389684 0.184967 0.729168 O\n0.610316 0.815033 0.270832 O\n0.178422 0.762937 0.872719 O\n0.821578 0.237063 0.127281 O\n0.183064 0.527815 0.922705 O\n0.816936 0.472185 0.077295 O\n0.476370 0.615367 0.833590 O\n0.523630 0.384633 0.166410 O\n0.873527 0.637315 0.708161 O\n0.126473 0.362685 0.291839 O\n0.158024 0.764569 0.643850 O\n0.841976 0.235431 0.356150 O\n0.930859 0.898921 0.783568 O\n0.069141 0.101079 0.216432 O\n0.906777 0.051599 0.631336 O\n0.093223 0.948401 0.368664 O\n0.594102 0.892958 0.625313 O\n0.405898 0.107042 0.374687 O\n0.138062 0.212891 0.960722 O\n0.861938 0.787109 0.039278 O\n0.042951 0.383074 0.595378 O\n0.957049 0.616926 0.404622 O\n0.474527 0.409960 0.577808 O\n0.525473 0.590040 0.422192 O\n",
"nsites": 58,
"nelements": 4,
"elements": [
"Na",
"P",
"H",
"O"
],
"chemical_system": "H-Na-O-P",
"density": 2.1139079092230233,
"density_atomic": 0.07992705374789741,
"volume": 725.6616787469884,
"volume_molar": 7.5345461612970075,
"formula_full": "Na8 P8 H12 O30",
"formula_reduced": "Na4P4(H2O5)3",
"formula_anonymous": "A4B4C6D15",
"energy": -370.88737459,
"energy_per_atom": -6.3946099067241375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -350.27737459,
"band_gap": 4.8057,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:09.352000Z",
"spacegroup": 2
}
]
}