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{
"id": "mp-1079292",
"created_at": "2022-09-04T14:47:09.893483Z",
"structure_string": "Cu1 Pb2 Cl2 O4\n1.0\n5.598399 0.000000 0.000000\n0.000000 5.598399 0.000000\n0.000000 0.000000 5.772192\nCu Pb Cl O\n1 2 2 4\ndirect\n0.000000 0.000000 0.296345 Cu\n0.000000 0.500000 0.068192 Pb\n0.500000 0.000000 0.068192 Pb\n0.000000 0.000000 0.759608 Cl\n0.500000 0.500000 0.820219 Cl\n0.230415 0.769585 0.257611 O\n0.769585 0.230415 0.257611 O\n0.769585 0.769585 0.257611 O\n0.230415 0.230415 0.257611 O\n",
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{
"id": "mp-863260",
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"structure_string": "Sr1 Mg2 As2\n1.0\n2.221272 -3.847357 0.000000\n2.221272 3.847357 0.000000\n0.000000 0.000000 7.449172\nSr Mg As\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Sr\n0.666667 0.333333 0.371578 Mg\n0.333333 0.666667 0.628422 Mg\n0.333333 0.666667 0.260884 As\n0.666667 0.333333 0.739116 As\n",
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{
"id": "mp-1208375",
"created_at": "2022-09-04T14:47:10.149942Z",
"structure_string": "Tb4 Ga4 Ge8 O28\n1.0\n6.618082 0.000000 0.000000\n0.000000 7.278895 0.000000\n0.000000 6.034947 11.375253\nTb Ga Ge O\n4 4 8 28\ndirect\n0.356906 0.744031 0.527871 Tb\n0.643094 0.255969 0.472129 Tb\n0.856906 0.255969 0.972129 Tb\n0.143094 0.744031 0.027871 Tb\n0.400528 0.712504 0.270059 Ga\n0.599472 0.287496 0.729941 Ga\n0.900528 0.287496 0.229941 Ga\n0.099472 0.712504 0.770059 Ga\n0.657553 0.716000 0.043699 Ge\n0.342447 0.284000 0.956301 Ge\n0.157553 0.284000 0.456301 Ge\n0.842447 0.716000 0.543699 Ge\n0.911105 0.799660 0.278886 Ge\n0.088895 0.200340 0.721114 Ge\n0.411105 0.200340 0.221114 Ge\n0.588895 0.799660 0.778886 Ge\n0.374284 0.928464 0.311171 O\n0.625716 0.071536 0.688829 O\n0.874284 0.071536 0.188829 O\n0.125716 0.928464 0.811171 O\n0.827674 0.911821 0.020722 O\n0.172326 0.088179 0.979278 O\n0.327674 0.088179 0.479278 O\n0.672326 0.911821 0.520722 O\n0.609838 0.280157 0.281710 O\n0.390162 0.719843 0.718290 O\n0.109838 0.719843 0.218290 O\n0.890162 0.280157 0.781710 O\n0.002340 0.753929 0.422663 O\n0.997660 0.246071 0.577337 O\n0.502340 0.246071 0.077337 O\n0.497660 0.753929 0.922663 O\n0.444375 0.707515 0.127440 O\n0.555625 0.292485 0.872560 O\n0.944375 0.292485 0.372560 O\n0.055625 0.707515 0.627440 O\n0.844413 0.516068 0.076699 O\n0.155587 0.483932 0.923301 O\n0.344413 0.483932 0.423301 O\n0.655587 0.516068 0.576699 O\n0.688762 0.649282 0.315710 O\n0.311238 0.350718 0.684290 O\n0.188762 0.350718 0.184290 O\n0.811238 0.649282 0.815710 O\n",
"nsites": 44,
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"elements": [
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"Ge",
"O"
],
"chemical_system": "Ga-Ge-O-Tb",
"density": 5.890049020265881,
"density_atomic": 0.08029601888516769,
"volume": 547.9723728635281,
"volume_molar": 7.499924459034933,
"formula_full": "Tb4 Ga4 Ge8 O28",
"formula_reduced": "TbGaGe2O7",
"formula_anonymous": "ABC2D7",
"energy": -320.80986468,
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"spacegroup": 14
},
{
"id": "mp-757896",
"created_at": "2022-09-04T14:47:08.061225Z",
"structure_string": "Li7 Mn14 O32\n1.0\n19.096301 -2.916416 0.000000\n19.096301 2.916416 0.000000\n18.650901 0.000000 5.031706\nLi Mn O\n7 14 32\ndirect\n0.403968 0.403968 0.403968 Li\n0.094349 0.094349 0.094349 Li\n0.845313 0.845313 0.845313 Li\n0.905889 0.905889 0.905889 Li\n0.154731 0.154731 0.154731 Li\n0.595473 0.595473 0.595473 Li\n0.655243 0.655243 0.655243 Li\n0.873235 0.873235 0.380264 Mn\n0.380264 0.873235 0.873235 Mn\n0.117666 0.627590 0.627590 Mn\n0.000554 0.000554 0.000554 Mn\n0.627590 0.117666 0.627590 Mn\n0.873235 0.380264 0.873235 Mn\n0.627590 0.627590 0.117666 Mn\n0.499976 0.499976 0.499976 Mn\n0.372326 0.882371 0.372326 Mn\n0.372326 0.372326 0.882371 Mn\n0.127765 0.617943 0.127765 Mn\n0.617943 0.127765 0.127765 Mn\n0.882371 0.372326 0.372326 Mn\n0.127765 0.127765 0.617943 Mn\n0.167446 0.731615 0.167446 O\n0.731615 0.167446 0.167446 O\n0.040459 0.567339 0.567339 O\n0.690677 0.690677 0.690677 O\n0.567339 0.040459 0.567339 O\n0.567339 0.567339 0.040459 O\n0.932719 0.932719 0.459738 O\n0.167446 0.167446 0.731615 O\n0.226961 0.668890 0.668890 O\n0.459738 0.932719 0.932719 O\n0.809527 0.809527 0.809527 O\n0.059837 0.059837 0.059837 O\n0.440497 0.440497 0.440497 O\n0.331024 0.331025 0.773029 O\n0.331025 0.773029 0.331024 O\n0.067138 0.540410 0.067138 O\n0.668890 0.226961 0.668890 O\n0.932719 0.459738 0.932719 O\n0.668890 0.668890 0.226961 O\n0.559446 0.559446 0.559446 O\n0.940449 0.940449 0.940449 O\n0.190438 0.190438 0.190438 O\n0.773029 0.331025 0.331025 O\n0.540410 0.067138 0.067138 O\n0.067138 0.067138 0.540410 O\n0.830920 0.830920 0.272645 O\n0.433136 0.433136 0.958633 O\n0.433136 0.958633 0.433136 O\n0.958633 0.433136 0.433136 O\n0.308895 0.308895 0.308895 O\n0.272645 0.830920 0.830920 O\n0.830920 0.272645 0.830920 O\n",
"nsites": 53,
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"elements": [
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],
"chemical_system": "Li-Mn-O",
"density": 3.939661693805748,
"density_atomic": 0.09456531916584318,
"volume": 560.4591669283288,
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"formula_full": "Li7 Mn14 O32",
"formula_reduced": "Li7Mn14O32",
"formula_anonymous": "A7B14C32",
"energy": -402.92339078,
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"updated_at": "2021-11-28T01:37:56.952000Z",
"spacegroup": 160
},
{
"id": "mp-1186101",
"created_at": "2022-09-04T14:47:08.073259Z",
"structure_string": "Na1 Ag1 O3\n1.0\n4.112418 0.000000 0.000000\n0.000000 4.112418 0.000000\n0.000000 0.000000 4.112418\nNa Ag O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Na\n0.500000 0.500000 0.500000 Ag\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
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"formula_full": "Na1 Ag1 O3",
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"updated_at": "2021-11-28T01:37:53.097000Z",
"spacegroup": 221
},
{
"id": "mp-1216430",
"created_at": "2022-09-04T14:47:09.136470Z",
"structure_string": "V6 Si1 Sn1\n1.0\n4.842716 0.000000 0.000000\n0.000000 4.842716 0.000000\n0.000000 0.000000 4.842716\nV Si Sn\n6 1 1\ndirect\n0.000000 0.500000 0.734617 V\n0.500000 0.265383 0.000000 V\n0.734617 0.000000 0.500000 V\n0.000000 0.500000 0.265383 V\n0.500000 0.734617 0.000000 V\n0.265383 0.000000 0.500000 V\n0.500000 0.500000 0.500000 Si\n0.000000 0.000000 0.000000 Sn\n",
"nsites": 8,
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],
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"formula_full": "V6 Si1 Sn1",
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{
"id": "mp-1022594",
"created_at": "2022-09-04T14:47:09.161998Z",
"structure_string": "Mg12 Zn2 Ga2\n1.0\n4.935307 0.000000 0.000000\n0.000000 6.310967 0.000000\n0.000000 0.000000 10.638790\nMg Zn Ga\n12 2 2\ndirect\n0.500000 0.249956 0.583906 Mg\n0.500000 0.750044 0.583906 Mg\n0.000000 0.251050 0.413768 Mg\n0.000000 0.748950 0.413768 Mg\n0.000000 0.000000 0.669537 Mg\n0.000000 0.000000 0.168852 Mg\n0.500000 0.749956 0.083906 Mg\n0.500000 0.250044 0.083906 Mg\n0.000000 0.751050 0.913768 Mg\n0.000000 0.248950 0.913768 Mg\n0.000000 0.500000 0.169537 Mg\n0.000000 0.500000 0.668852 Mg\n0.500000 0.000000 0.833091 Zn\n0.500000 0.500000 0.333091 Zn\n0.500000 0.000000 0.333175 Ga\n0.500000 0.500000 0.833175 Ga\n",
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"volume": 331.3617069331558,
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"formula_full": "Mg12 Zn2 Ga2",
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"spacegroup": 38
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{
"id": "mp-1030565",
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"structure_string": "Mo2 W2 Se8\n1.0\n1.661614 -2.878001 0.000000\n1.661614 2.878001 0.000000\n0.000000 0.000000 37.846314\nMo W Se\n2 2 8\ndirect\n0.000000 0.000000 0.093918 Mo\n0.000000 0.000000 0.469660 Mo\n0.333333 0.666667 0.281798 W\n0.333333 0.666667 0.657539 W\n0.000000 0.000000 0.326308 Se\n0.000000 0.000000 0.702043 Se\n0.333333 0.666667 0.049642 Se\n0.333333 0.666667 0.425381 Se\n0.333333 0.666667 0.138205 Se\n0.333333 0.666667 0.513935 Se\n0.000000 0.000000 0.237288 Se\n0.000000 0.000000 0.613030 Se\n",
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"formula_full": "Mo2 W2 Se8",
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{
"id": "mp-6297",
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"structure_string": "Ca2 Cu2 Ge4 O12\n1.0\n4.597624 5.195396 0.000000\n-4.597624 5.195396 0.000000\n0.000000 1.609302 5.206027\nCa Cu Ge O\n2 2 4 12\ndirect\n0.699195 0.300805 0.250000 Ca\n0.300805 0.699195 0.750000 Ca\n0.097611 0.902389 0.250000 Cu\n0.902389 0.097611 0.750000 Cu\n0.619460 0.815771 0.211751 Ge\n0.184229 0.380540 0.288249 Ge\n0.380540 0.184229 0.788249 Ge\n0.815771 0.619460 0.711751 Ge\n0.671807 0.612861 0.475068 O\n0.387139 0.328193 0.024932 O\n0.328193 0.387139 0.524932 O\n0.612861 0.671807 0.975068 O\n0.901061 0.380385 0.838600 O\n0.619615 0.098939 0.661400 O\n0.098939 0.619616 0.161400 O\n0.380385 0.901061 0.338600 O\n0.801497 0.988043 0.118931 O\n0.011957 0.198503 0.381069 O\n0.198503 0.011957 0.881069 O\n0.988043 0.801497 0.618931 O\n",
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{
"id": "mp-9716",
"created_at": "2022-09-04T14:47:10.151296Z",
"structure_string": "Ti2 B2 O6\n1.0\n5.177671 -2.351417 0.000000\n5.177671 2.351417 0.000000\n4.109785 0.000000 3.930280\nTi B O\n2 2 6\ndirect\n0.500000 0.500000 0.500000 Ti\n0.000000 0.000000 0.000000 Ti\n0.750000 0.750000 0.750000 B\n0.250000 0.250000 0.250000 B\n0.045268 0.454732 0.750000 O\n0.454732 0.750000 0.045268 O\n0.250000 0.954732 0.545268 O\n0.954732 0.545268 0.250000 O\n0.545268 0.250000 0.954732 O\n0.750000 0.045268 0.454732 O\n",
"nsites": 10,
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{
"id": "mp-1221418",
"created_at": "2022-09-04T14:47:10.152188Z",
"structure_string": "Mo1 Os1\n1.0\n1.390878 -2.409071 0.000000\n1.390878 2.409071 0.000000\n0.000000 0.000000 4.507055\nMo Os\n1 1\ndirect\n0.666667 0.333333 0.500000 Mo\n0.333333 0.666667 0.000000 Os\n",
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"energy_uncorrected": -21.91664655,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0012046,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:00.285000Z",
"spacegroup": 187
},
{
"id": "mp-753345",
"created_at": "2022-09-04T14:47:10.154886Z",
"structure_string": "Ba2 Ca1 I6\n1.0\n4.254395 -7.368828 0.000000\n4.254395 7.368828 0.000000\n0.000000 0.000000 7.196695\nBa Ca I\n2 1 6\ndirect\n0.333333 0.666667 0.500000 Ba\n0.666667 0.333333 0.500000 Ba\n0.000000 0.000000 0.000000 Ca\n0.000000 0.680631 0.766010 I\n0.000000 0.319369 0.233990 I\n0.319369 0.319369 0.766010 I\n0.680631 0.680631 0.233990 I\n0.319369 0.000000 0.233990 I\n0.680631 0.000000 0.766010 I\n",
"nsites": 9,
"nelements": 3,
"elements": [
"Ba",
"Ca",
"I"
],
"chemical_system": "Ba-Ca-I",
"density": 3.960282299459835,
"density_atomic": 0.019945420062099095,
"volume": 451.23140911442016,
"volume_molar": 30.19310067800206,
"formula_full": "Ba2 Ca1 I6",
"formula_reduced": "Ba2CaI6",
"formula_anonymous": "AB2C6",
"energy": -32.41463586,
"energy_per_atom": -3.6016262066666664,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -30.14063586,
"band_gap": 3.4758,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0006015,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:59.434000Z",
"spacegroup": 162
}
]
}