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{
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"formula_full": "Na17 Mo60 S76",
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"updated_at": "2021-11-28T01:38:44.133000Z",
"spacegroup": 6
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{
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"created_at": "2022-09-04T14:43:57.990064Z",
"structure_string": "Rb38 O6\n1.0\n0.000000 11.567086 11.567086\n11.567086 0.000000 11.567086\n11.567086 11.567086 0.000000\nRb O\n38 6\ndirect\n0.500000 0.500000 0.500000 Rb\n0.886384 0.613616 0.613616 Rb\n0.172700 0.551038 0.827300 Rb\n0.448962 0.827300 0.551038 Rb\n0.613616 0.886384 0.613616 Rb\n0.613616 0.613616 0.886384 Rb\n0.886384 0.613616 0.886384 Rb\n0.886384 0.886384 0.613616 Rb\n0.051038 0.948962 0.672700 Rb\n0.327300 0.672700 0.948962 Rb\n0.613616 0.886384 0.886384 Rb\n0.827300 0.172700 0.551038 Rb\n0.948962 0.672700 0.051038 Rb\n0.327300 0.051038 0.672700 Rb\n0.448962 0.551038 0.172700 Rb\n0.948962 0.327300 0.672700 Rb\n0.672700 0.051038 0.948962 Rb\n0.551038 0.827300 0.172700 Rb\n0.000000 0.000000 0.000000 Rb\n0.827300 0.551038 0.448962 Rb\n0.172700 0.448962 0.551038 Rb\n0.448962 0.172700 0.827300 Rb\n0.051038 0.672700 0.327300 Rb\n0.327300 0.948962 0.051038 Rb\n0.551038 0.448962 0.827300 Rb\n0.672700 0.948962 0.327300 Rb\n0.051038 0.327300 0.948962 Rb\n0.172700 0.827300 0.448962 Rb\n0.386384 0.113616 0.113616 Rb\n0.672700 0.327300 0.051038 Rb\n0.948962 0.051038 0.327300 Rb\n0.113616 0.386384 0.113616 Rb\n0.113616 0.113616 0.386384 Rb\n0.386384 0.386384 0.113616 Rb\n0.386384 0.113616 0.386384 Rb\n0.827300 0.448962 0.172700 Rb\n0.551038 0.172700 0.448962 Rb\n0.113616 0.386384 0.386384 Rb\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.000000 O\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-569754",
"created_at": "2022-09-04T14:39:18.453645Z",
"structure_string": "Ba28 Sn12 Se52\n1.0\n9.423619 0.000000 0.000000\n0.000000 12.915345 0.000000\n0.000000 0.000000 25.418879\nBa Sn Se\n28 12 52\ndirect\n0.896635 0.343447 0.843406 Ba\n0.913448 0.024306 0.158661 Ba\n0.603365 0.843447 0.656594 Ba\n0.880021 0.312568 0.030290 Ba\n0.103365 0.656553 0.156594 Ba\n0.913448 0.024306 0.341339 Ba\n0.396635 0.156553 0.343406 Ba\n0.586552 0.524306 0.341339 Ba\n0.119979 0.687432 0.530290 Ba\n0.602122 0.146169 0.750000 Ba\n0.397878 0.853831 0.250000 Ba\n0.896635 0.343447 0.656594 Ba\n0.396635 0.156553 0.156594 Ba\n0.102122 0.353831 0.250000 Ba\n0.380021 0.187432 0.530290 Ba\n0.880021 0.312568 0.469710 Ba\n0.086552 0.975694 0.841339 Ba\n0.413448 0.475694 0.658661 Ba\n0.619979 0.812568 0.030290 Ba\n0.619979 0.812568 0.469710 Ba\n0.603365 0.843447 0.843406 Ba\n0.413448 0.475694 0.841339 Ba\n0.119979 0.687432 0.969710 Ba\n0.103365 0.656553 0.343406 Ba\n0.086552 0.975694 0.658661 Ba\n0.897878 0.646169 0.750000 Ba\n0.586552 0.524306 0.158661 Ba\n0.380021 0.187432 0.969710 Ba\n0.800651 0.049344 0.947592 Sn\n0.800651 0.049344 0.552408 Sn\n0.806251 0.742979 0.250000 Sn\n0.199349 0.950656 0.447592 Sn\n0.300651 0.450656 0.447592 Sn\n0.693749 0.242979 0.250000 Sn\n0.193749 0.257021 0.750000 Sn\n0.699349 0.549344 0.552408 Sn\n0.199349 0.950656 0.052408 Sn\n0.699349 0.549344 0.947592 Sn\n0.306251 0.757021 0.750000 Sn\n0.300651 0.450656 0.052408 Sn\n0.333153 0.216370 0.832148 Se\n0.166847 0.716370 0.832148 Se\n0.833153 0.283630 0.332148 Se\n0.012803 0.166277 0.572762 Se\n0.689083 0.079115 0.461760 Se\n0.639876 0.358920 0.927281 Se\n0.360124 0.641080 0.427281 Se\n0.535537 0.649851 0.750000 Se\n0.189083 0.420885 0.538240 Se\n0.512803 0.333723 0.427238 Se\n0.358651 0.953101 0.750000 Se\n0.512803 0.333723 0.072762 Se\n0.987197 0.833723 0.427238 Se\n0.833153 0.283630 0.167852 Se\n0.360124 0.641080 0.072719 Se\n0.641349 0.046899 0.250000 Se\n0.668616 0.395729 0.750000 Se\n0.168616 0.104271 0.250000 Se\n0.666847 0.783630 0.167852 Se\n0.831384 0.895729 0.750000 Se\n0.189083 0.420885 0.961760 Se\n0.109120 0.408016 0.120892 Se\n0.639876 0.358920 0.572719 Se\n0.390880 0.908016 0.120892 Se\n0.166847 0.716370 0.667852 Se\n0.333153 0.216370 0.667852 Se\n0.609120 0.091984 0.879108 Se\n0.858651 0.546899 0.250000 Se\n0.331384 0.604271 0.250000 Se\n0.666847 0.783630 0.332148 Se\n0.890880 0.591984 0.620892 Se\n0.860124 0.858920 0.927281 Se\n0.310917 0.920885 0.538240 Se\n0.487197 0.666277 0.572762 Se\n0.964463 0.149851 0.750000 Se\n0.487197 0.666277 0.927238 Se\n0.689083 0.079115 0.038240 Se\n0.141349 0.453101 0.750000 Se\n0.860124 0.858920 0.572719 Se\n0.890880 0.591984 0.879108 Se\n0.810917 0.579115 0.461760 Se\n0.310917 0.920885 0.961760 Se\n0.609120 0.091984 0.620892 Se\n0.810917 0.579115 0.038240 Se\n0.035537 0.850149 0.250000 Se\n0.987197 0.833723 0.072762 Se\n0.464463 0.350149 0.250000 Se\n0.139876 0.141080 0.072719 Se\n0.390880 0.908016 0.379108 Se\n0.012803 0.166277 0.927238 Se\n0.109120 0.408016 0.379108 Se\n0.139876 0.141080 0.427281 Se\n",
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"elements": [
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"formula_full": "Ba28 Sn12 Se52",
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},
{
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"created_at": "2022-09-04T14:46:32.826566Z",
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"elements": [
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"density": 1.6125834825917533,
"density_atomic": 0.0931398596533074,
"volume": 3092.124049488764,
"volume_molar": 6.465696622709216,
"formula_full": "Na6 Mg6 Al6 H108 C36 O126",
"formula_reduced": "NaMgAlH18(C2O7)3",
"formula_anonymous": "ABCD6E18F21",
"energy": -1821.87550462,
"energy_per_atom": -6.325956613263888,
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"formation_energy": null,
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"band_gap": 3.5646,
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"total_magnetization": 0.0,
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"updated_at": "2021-11-28T01:37:31.221000Z",
"spacegroup": 158
},
{
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"created_at": "2022-09-04T14:46:14.536224Z",
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{
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}