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{
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{
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{
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"structure_string": "Li10 Cu2 P4 O16\n1.0\n5.338007 0.000000 0.000000\n0.009716 6.215002 0.000000\n0.032141 0.021110 9.955601\nLi Cu P O\n10 2 4 16\ndirect\n0.844806 0.000016 0.755172 Li\n0.673468 0.754944 0.505108 Li\n0.671672 0.751905 0.003553 Li\n0.327655 0.746665 0.754484 Li\n0.326529 0.749772 0.254652 Li\n0.155023 0.499574 0.003637 Li\n0.156288 0.500159 0.505229 Li\n0.326903 0.250490 0.254984 Li\n0.326268 0.253208 0.754048 Li\n0.673942 0.246454 0.505983 Li\n0.825815 0.002233 0.253702 Cu\n0.664726 0.244378 0.002590 Cu\n0.178131 0.995654 0.997972 P\n0.178687 0.999925 0.503239 P\n0.826252 0.501816 0.747525 P\n0.828340 0.502947 0.253127 P\n0.193265 0.000012 0.346404 O\n0.901113 0.000051 0.551860 O\n0.186325 0.000105 0.841942 O\n0.898789 0.984218 0.043924 O\n0.314075 0.793109 0.555717 O\n0.317846 0.792749 0.051751 O\n0.687529 0.705201 0.802070 O\n0.682326 0.703261 0.307577 O\n0.827046 0.509556 0.096536 O\n0.103827 0.500960 0.303166 O\n0.822597 0.503804 0.591248 O\n0.101458 0.499858 0.799864 O\n0.684078 0.300824 0.306122 O\n0.686687 0.292485 0.793656 O\n0.313432 0.206691 0.555119 O\n0.295103 0.206976 0.055449 O\n",
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{
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{
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{
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"structure_string": "Na12 Al8 P12 O48\n1.0\n-5.855549 5.855549 5.855549\n5.855549 -5.855549 5.855549\n5.855549 5.855549 -5.855549\nNa Al P O\n12 8 12 48\ndirect\n0.125000 0.375000 0.750000 Na\n0.375000 0.125000 0.250000 Na\n0.375000 0.750000 0.125000 Na\n0.125000 0.250000 0.375000 Na\n0.750000 0.125000 0.375000 Na\n0.250000 0.375000 0.125000 Na\n0.875000 0.625000 0.250000 Na\n0.625000 0.875000 0.750000 Na\n0.625000 0.250000 0.875000 Na\n0.875000 0.750000 0.625000 Na\n0.250000 0.875000 0.625000 Na\n0.750000 0.625000 0.875000 Na\n0.000000 0.500000 0.000000 Al\n0.000000 0.000000 0.500000 Al\n0.500000 0.000000 0.000000 Al\n0.500000 0.500000 0.500000 Al\n0.500000 0.500000 0.000000 Al\n0.500000 0.000000 0.500000 Al\n0.000000 0.500000 0.500000 Al\n0.000000 0.000000 0.000000 Al\n0.375000 0.625000 0.750000 P\n0.125000 0.875000 0.250000 P\n0.625000 0.750000 0.375000 P\n0.875000 0.250000 0.125000 P\n0.750000 0.375000 0.625000 P\n0.250000 0.125000 0.875000 P\n0.625000 0.375000 0.250000 P\n0.875000 0.125000 0.750000 P\n0.375000 0.250000 0.625000 P\n0.125000 0.750000 0.875000 P\n0.250000 0.625000 0.375000 P\n0.750000 0.875000 0.125000 P\n0.086018 0.889637 0.388966 O\n0.000672 0.697052 0.111034 O\n0.499328 0.610363 0.696381 O\n0.413982 0.802948 0.803619 O\n0.889637 0.388966 0.086018 O\n0.697052 0.111034 0.000672 O\n0.610363 0.696381 0.499328 O\n0.802948 0.803619 0.413982 O\n0.388966 0.086018 0.889637 O\n0.111034 0.000672 0.697052 O\n0.696381 0.499328 0.610363 O\n0.803619 0.413982 0.802948 O\n0.913982 0.110363 0.611034 O\n0.999328 0.302948 0.888966 O\n0.500672 0.389637 0.303619 O\n0.586018 0.197052 0.196381 O\n0.110363 0.611034 0.913982 O\n0.302948 0.888966 0.999328 O\n0.389637 0.303619 0.500672 O\n0.197052 0.196381 0.586018 O\n0.611034 0.913982 0.110363 O\n0.888966 0.999328 0.302948 O\n0.303619 0.500672 0.389637 O\n0.196381 0.586018 0.197052 O\n0.586018 0.888966 0.389637 O\n0.500672 0.611034 0.197052 O\n0.999328 0.196381 0.110363 O\n0.913982 0.303619 0.302948 O\n0.389637 0.586018 0.888966 O\n0.197052 0.500672 0.611034 O\n0.110363 0.999328 0.196381 O\n0.302948 0.913982 0.303619 O\n0.888966 0.389637 0.586018 O\n0.611034 0.197052 0.500672 O\n0.196381 0.110363 0.999328 O\n0.303619 0.302948 0.913982 O\n0.413982 0.111034 0.610363 O\n0.499328 0.388966 0.802948 O\n0.000672 0.803619 0.889637 O\n0.086018 0.696381 0.697052 O\n0.610363 0.413982 0.111034 O\n0.802948 0.499328 0.388966 O\n0.889637 0.000672 0.803619 O\n0.697052 0.086018 0.696381 O\n0.111034 0.610363 0.413982 O\n0.388966 0.802948 0.499328 O\n0.803619 0.889637 0.000672 O\n0.696381 0.697052 0.086018 O\n",
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{
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"created_at": "2022-09-04T14:46:58.324590Z",
"structure_string": "K2 Na1 Ta1 F6\n1.0\n6.151146 -0.000000 -0.000000\n3.075573 5.327049 -0.000000\n3.075573 1.775683 5.022390\nK Na Ta F\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 K\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Ta\n0.240477 0.759523 0.240477 F\n0.759523 0.759523 0.240477 F\n0.759523 0.240477 0.759523 F\n0.759523 0.240477 0.240477 F\n0.240477 0.759523 0.759523 F\n0.240477 0.240477 0.759523 F\n",
"nsites": 10,
"nelements": 4,
"elements": [
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"Na",
"Ta",
"F"
],
"chemical_system": "F-K-Na-Ta",
"density": 3.996941810819057,
"density_atomic": 0.060764067774322576,
"volume": 164.57094408392715,
"volume_molar": 9.910693902794984,
"formula_full": "K2 Na1 Ta1 F6",
"formula_reduced": "K2NaTaF6",
"formula_anonymous": "ABC2D6",
"energy": -56.24426517,
"energy_per_atom": -5.624426517,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -53.47226517,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:48.054000Z",
"spacegroup": 225
},
{
"id": "mp-680154",
"created_at": "2022-09-04T14:46:53.885936Z",
"structure_string": "Rb12 Ti6 Ge18 O54\n1.0\n6.168221 -10.683672 0.000000\n6.168221 10.683672 0.000000\n0.000000 0.000000 10.662232\nRb Ti Ge O\n12 6 18 54\ndirect\n0.632753 0.646982 0.471480 Rb\n0.646982 0.632753 0.028520 Rb\n0.985771 0.632753 0.528520 Rb\n0.367247 0.014229 0.028520 Rb\n0.353018 0.985771 0.471480 Rb\n0.014229 0.367247 0.471480 Rb\n0.646982 0.014229 0.528520 Rb\n0.014229 0.646982 0.971480 Rb\n0.632753 0.985771 0.971480 Rb\n0.353018 0.367247 0.971480 Rb\n0.985771 0.353018 0.028520 Rb\n0.367247 0.353018 0.528520 Rb\n0.333333 0.666667 0.007776 Ti\n0.000000 0.000000 0.500000 Ti\n0.666667 0.333333 0.492224 Ti\n0.333333 0.666667 0.507776 Ti\n0.666667 0.333333 0.992224 Ti\n0.000000 0.000000 0.000000 Ti\n0.833180 0.287094 0.750124 Ge\n0.546086 0.833180 0.249876 Ge\n0.833180 0.546086 0.250124 Ge\n0.287094 0.833180 0.749876 Ge\n0.712906 0.166820 0.250124 Ge\n0.166820 0.453914 0.749876 Ge\n0.184007 0.184007 0.750000 Ge\n0.453914 0.287094 0.250124 Ge\n0.453914 0.166820 0.750124 Ge\n0.712906 0.546086 0.750124 Ge\n0.287094 0.453914 0.249876 Ge\n0.184007 0.000000 0.250000 Ge\n0.000000 0.184007 0.250000 Ge\n0.815993 0.815993 0.250000 Ge\n0.166820 0.712906 0.249876 Ge\n0.000000 0.815993 0.750000 Ge\n0.815993 0.000000 0.750000 Ge\n0.546086 0.712906 0.749876 Ge\n0.637068 0.637068 0.750000 O\n0.219484 0.874909 0.220495 O\n0.042078 0.896489 0.891058 O\n0.219484 0.344575 0.720495 O\n0.646966 0.197210 0.381923 O\n0.874909 0.655425 0.779505 O\n0.783684 0.305264 0.601920 O\n0.000000 0.637068 0.250000 O\n0.305264 0.783684 0.898080 O\n0.478420 0.694736 0.898080 O\n0.000000 0.362932 0.750000 O\n0.125091 0.344575 0.220495 O\n0.957922 0.854411 0.608942 O\n0.521580 0.305264 0.101920 O\n0.694736 0.216316 0.101920 O\n0.216316 0.521580 0.898080 O\n0.655425 0.780516 0.220495 O\n0.042078 0.145589 0.391058 O\n0.145589 0.103511 0.608942 O\n0.550244 0.197210 0.881923 O\n0.305264 0.521580 0.398080 O\n0.637068 0.000000 0.250000 O\n0.646966 0.449756 0.881923 O\n0.854411 0.957922 0.891058 O\n0.694736 0.478420 0.601920 O\n0.478420 0.783684 0.398080 O\n0.103511 0.145589 0.891058 O\n0.449756 0.802790 0.118077 O\n0.896489 0.854411 0.108942 O\n0.216316 0.694736 0.398080 O\n0.802790 0.353034 0.881923 O\n0.780516 0.125091 0.779505 O\n0.783684 0.478420 0.101920 O\n0.344575 0.125091 0.279505 O\n0.353034 0.550244 0.118077 O\n0.550244 0.353034 0.381923 O\n0.854411 0.896489 0.391058 O\n0.197210 0.550244 0.618077 O\n0.362932 0.000000 0.750000 O\n0.896489 0.042078 0.608942 O\n0.874909 0.219484 0.279505 O\n0.780516 0.655425 0.279505 O\n0.362932 0.362932 0.250000 O\n0.197210 0.646966 0.118077 O\n0.521580 0.216316 0.601920 O\n0.125091 0.780516 0.720495 O\n0.103511 0.957922 0.391058 O\n0.957922 0.103511 0.108942 O\n0.449756 0.646966 0.618077 O\n0.344575 0.219484 0.779505 O\n0.353034 0.802790 0.618077 O\n0.145589 0.042078 0.108942 O\n0.655425 0.874909 0.720495 O\n0.802790 0.449756 0.381923 O\n",
"nsites": 90,
"nelements": 4,
"elements": [
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"Ti",
"Ge",
"O"
],
"chemical_system": "Ge-O-Rb-Ti",
"density": 4.117242448024545,
"density_atomic": 0.0640448059062637,
"volume": 1405.2661839856999,
"volume_molar": 9.403011961366603,
"formula_full": "Rb12 Ti6 Ge18 O54",
"formula_reduced": "Rb2Ti(GeO3)3",
"formula_anonymous": "AB2C3D9",
"energy": -620.05538412,
"energy_per_atom": -6.889504268,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -582.95738412,
"band_gap": 2.7546,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0167204,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:43.213000Z",
"spacegroup": 165
}
]
}