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{
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{
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{
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"structure_string": "Cs12 Si4 O14\n1.0\n9.644427 0.000000 0.000000\n0.000000 7.289684 0.000000\n0.000000 7.287767 9.825135\nCs Si O\n12 4 14\ndirect\n0.355855 0.520916 0.596900 Cs\n0.144145 0.520916 0.096900 Cs\n0.644145 0.479084 0.403100 Cs\n0.972776 0.705815 0.544834 Cs\n0.472776 0.294185 0.955166 Cs\n0.027224 0.294185 0.455166 Cs\n0.527224 0.705815 0.044834 Cs\n0.275999 0.888782 0.727215 Cs\n0.775999 0.111218 0.772785 Cs\n0.724001 0.111218 0.272785 Cs\n0.224001 0.888782 0.227215 Cs\n0.855855 0.479084 0.903100 Cs\n0.628472 0.841480 0.617810 Si\n0.871528 0.841480 0.117810 Si\n0.371528 0.158520 0.382190 Si\n0.128472 0.158520 0.882190 Si\n0.268626 0.995314 0.937776 O\n0.000000 0.000000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.924469 0.777280 0.265285 O\n0.768626 0.004686 0.562224 O\n0.731374 0.004686 0.062224 O\n0.231374 0.995314 0.437776 O\n0.653990 0.610460 0.624455 O\n0.153990 0.389540 0.875545 O\n0.346010 0.389540 0.375545 O\n0.846010 0.610460 0.124455 O\n0.575531 0.777280 0.765285 O\n0.075531 0.222720 0.734715 O\n0.424469 0.222720 0.234715 O\n",
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"elements": [
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"volume": 690.7543986536439,
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"formula_full": "Cs12 Si4 O14",
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{
"id": "mp-1013704",
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"structure_string": "Ca3 Bi1 Sb1\n1.0\n5.860000 0.000000 0.000000\n0.000000 5.860000 0.000000\n0.000000 0.000000 5.860000\nCa Bi Sb\n3 1 1\ndirect\n0.000000 0.500000 0.500000 Ca\n0.500000 0.000000 0.500000 Ca\n0.500000 0.500000 0.000000 Ca\n0.500000 0.500000 0.500000 Bi\n0.000000 0.000000 0.000000 Sb\n",
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{
"id": "mp-3489",
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"structure_string": "Nd1 Fe2 Si2\n1.0\n-2.010425 2.010425 4.879412\n2.010425 -2.010425 4.879412\n2.010425 2.010425 -4.879412\nNd Fe Si\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Nd\n0.750000 0.250000 0.500000 Fe\n0.250000 0.750000 0.500000 Fe\n0.639926 0.639926 0.000000 Si\n0.360074 0.360074 0.000000 Si\n",
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"spacegroup": 139
},
{
"id": "mp-568902",
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"structure_string": "Yb1 Co2 Ge2\n1.0\n-1.976062 1.976062 5.131963\n1.976062 -1.976062 5.131963\n1.976062 1.976062 -5.131963\nYb Co Ge\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Yb\n0.750000 0.250000 0.500000 Co\n0.250000 0.750000 0.500000 Co\n0.370617 0.370617 0.000000 Ge\n0.629383 0.629383 0.000000 Ge\n",
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"energy": -27.75044594,
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{
"id": "mp-1201533",
"created_at": "2022-09-04T14:39:37.860847Z",
"structure_string": "K36 Fe4 S28\n1.0\n7.957465 0.000000 0.000000\n0.000000 10.801285 0.000000\n0.000000 5.365551 23.356116\nK Fe S\n36 4 28\ndirect\n0.095025 0.989981 0.273524 K\n0.595025 0.010019 0.226476 K\n0.904975 0.010019 0.726476 K\n0.404975 0.989981 0.773524 K\n0.034705 0.835797 0.063353 K\n0.534705 0.164203 0.436647 K\n0.965295 0.164203 0.936647 K\n0.465295 0.835797 0.563353 K\n0.258871 0.545108 0.165053 K\n0.758871 0.454892 0.334947 K\n0.741129 0.454892 0.834947 K\n0.241129 0.545108 0.665053 K\n0.549601 0.772961 0.086970 K\n0.049601 0.227039 0.413030 K\n0.450399 0.227039 0.913030 K\n0.950399 0.772961 0.586970 K\n0.056175 0.577139 0.420420 K\n0.556175 0.422861 0.079580 K\n0.943825 0.422861 0.579580 K\n0.443825 0.577139 0.920420 K\n0.140309 0.885283 0.447376 K\n0.640309 0.114717 0.052624 K\n0.859691 0.114717 0.552624 K\n0.359691 0.885283 0.947376 K\n0.439742 0.262231 0.281153 K\n0.939742 0.737769 0.218847 K\n0.560258 0.737769 0.718847 K\n0.060258 0.262231 0.781153 K\n0.435886 0.707001 0.293897 K\n0.935886 0.292999 0.206103 K\n0.564114 0.292999 0.706103 K\n0.064114 0.707001 0.793897 K\n0.078921 0.352806 0.046067 K\n0.578921 0.647194 0.453933 K\n0.921079 0.647194 0.953933 K\n0.421079 0.352806 0.546067 K\n0.700663 0.945969 0.372064 Fe\n0.200663 0.054031 0.127936 Fe\n0.299337 0.054031 0.627936 Fe\n0.799337 0.945969 0.872064 Fe\n0.309030 0.218307 0.164184 S\n0.809030 0.781693 0.335816 S\n0.690970 0.781693 0.835816 S\n0.190970 0.218307 0.664184 S\n0.302754 0.858707 0.175820 S\n0.802754 0.141293 0.324180 S\n0.697246 0.141293 0.824180 S\n0.197246 0.858707 0.675820 S\n0.414384 0.955941 0.354354 S\n0.914384 0.044059 0.145646 S\n0.585616 0.044059 0.645646 S\n0.085616 0.955941 0.854354 S\n0.757521 0.914641 0.468813 S\n0.257521 0.085359 0.031187 S\n0.242479 0.085359 0.531187 S\n0.742479 0.914641 0.968813 S\n0.162009 0.469693 0.302754 S\n0.662009 0.530307 0.197246 S\n0.837991 0.530307 0.697246 S\n0.337991 0.469693 0.802754 S\n0.353320 0.434687 0.367881 S\n0.853320 0.565313 0.132119 S\n0.646680 0.565313 0.632119 S\n0.146680 0.434687 0.867881 S\n0.268232 0.623970 0.030275 S\n0.768232 0.376030 0.469725 S\n0.731768 0.376030 0.969725 S\n0.231768 0.623970 0.530275 S\n",
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{
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"structure_string": "Gd3 P4 Pd7\n1.0\n2.016319 7.752677 0.000000\n-2.016319 7.752677 0.000000\n0.000000 5.553540 7.684072\nGd P Pd\n3 4 7\ndirect\n0.680513 0.680513 0.822564 Gd\n0.319487 0.319487 0.177436 Gd\n0.000000 0.000000 0.500000 Gd\n0.340741 0.340741 0.754015 P\n0.659259 0.659259 0.245985 P\n0.105605 0.105605 0.679597 P\n0.894395 0.894395 0.320403 P\n0.694718 0.694718 0.470704 Pd\n0.509239 0.509239 0.216550 Pd\n0.167971 0.167971 0.078262 Pd\n0.305282 0.305282 0.529296 Pd\n0.832029 0.832029 0.921738 Pd\n0.000000 0.000000 0.000000 Pd\n0.490761 0.490761 0.783450 Pd\n",
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{
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{
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"structure_string": "Be4 Al1 Cr1\n1.0\n0.000000 3.085597 3.085597\n3.085597 0.000000 3.085597\n3.085597 3.085597 0.000000\nBe Al Cr\n4 1 1\ndirect\n0.626603 0.626603 0.120190 Be\n0.626603 0.120190 0.626603 Be\n0.120190 0.626603 0.626603 Be\n0.626603 0.626603 0.626603 Be\n0.250000 0.250000 0.250000 Al\n0.000000 0.000000 0.000000 Cr\n",
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{
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"chemical_system": "Ag-Pb-Yb",
"density": 9.789039654866004,
"density_atomic": 0.03623231983842748,
"volume": 165.5980082632326,
"volume_molar": 16.620908588947163,
"formula_full": "Yb2 Ag2 Pb2",
"formula_reduced": "YbAgPb",
"formula_anonymous": "ABC",
"energy": -18.10804585,
"energy_per_atom": -3.018007641666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -18.10804585,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.004245,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:24.928000Z",
"spacegroup": 164
},
{
"id": "mp-1070925",
"created_at": "2022-09-04T14:39:46.270696Z",
"structure_string": "La2 P2 Rh2\n1.0\n-2.068918 2.068918 7.248125\n2.068918 -2.068918 7.248125\n2.068918 2.068918 -7.248125\nLa P Rh\n2 2 2\ndirect\n0.754261 0.254261 0.500000 La\n0.004261 0.004261 0.000000 La\n0.334313 0.834313 0.500000 P\n0.584313 0.584313 0.000000 P\n0.168626 0.668626 0.500000 Rh\n0.418626 0.418626 0.000000 Rh\n",
"nsites": 6,
"nelements": 3,
"elements": [
"La",
"P",
"Rh"
],
"chemical_system": "La-P-Rh",
"density": 7.300068409900951,
"density_atomic": 0.04834805732885949,
"volume": 124.10012586831557,
"volume_molar": 12.455807105211894,
"formula_full": "La2 P2 Rh2",
"formula_reduced": "LaPRh",
"formula_anonymous": "ABC",
"energy": -43.02600188,
"energy_per_atom": -7.171000313333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -43.02600188,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 3.43e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:23.136000Z",
"spacegroup": 109
}
]
}