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{
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{
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"structure_string": "Na8 Cr4 C8 S2 O32\n1.0\n0.000000 6.896871 7.134270\n6.841776 0.000000 7.134270\n6.841776 6.896871 0.000000\nNa Cr C S O\n8 4 8 2 32\ndirect\n0.541193 0.958807 0.541193 Na\n0.959376 0.540624 0.540625 Na\n0.709375 0.290624 0.290624 Na\n0.291193 0.708807 0.291193 Na\n0.958807 0.541193 0.958807 Na\n0.540624 0.959376 0.959376 Na\n0.290624 0.709376 0.709376 Na\n0.708807 0.291193 0.708807 Na\n0.125000 0.125000 0.625000 Cr\n0.125000 0.125000 0.125000 Cr\n0.625000 0.125000 0.125000 Cr\n0.125000 0.625000 0.125000 Cr\n0.914172 0.916801 0.263605 C\n0.333199 0.335828 0.344577 C\n0.263605 0.905423 0.914172 C\n0.905423 0.263605 0.916801 C\n0.344577 0.986395 0.333199 C\n0.986395 0.344577 0.335828 C\n0.916801 0.914172 0.905423 C\n0.335828 0.333199 0.986395 C\n0.500000 0.500000 0.500000 S\n0.750000 0.750000 0.750000 S\n0.769998 0.942894 0.268962 O\n0.568112 0.313354 0.558941 O\n0.940556 0.033243 0.260364 O\n0.216757 0.309444 0.484163 O\n0.260364 0.765837 0.940556 O\n0.480757 0.219204 0.319564 O\n0.558941 0.559592 0.568112 O\n0.313354 0.568112 0.559592 O\n0.980475 0.319564 0.219204 O\n0.765837 0.260364 0.033243 O\n0.307106 0.480002 0.231853 O\n0.559592 0.558941 0.313354 O\n0.268962 0.018147 0.769998 O\n0.018147 0.268962 0.942894 O\n0.030796 0.769243 0.269525 O\n0.319564 0.980475 0.480757 O\n0.930436 0.269525 0.769243 O\n0.219204 0.480757 0.980475 O\n0.231853 0.981038 0.307106 O\n0.981038 0.231853 0.480002 O\n0.690408 0.691059 0.936646 O\n0.942894 0.769998 0.018147 O\n0.484163 0.989636 0.216757 O\n0.269525 0.930436 0.030796 O\n0.936646 0.681888 0.690408 O\n0.691059 0.690408 0.681888 O\n0.769243 0.030796 0.930436 O\n0.989636 0.484163 0.309444 O\n0.033243 0.940556 0.765837 O\n0.309444 0.216757 0.989636 O\n0.681888 0.936646 0.691059 O\n0.480002 0.307106 0.981038 O\n",
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{
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{
"id": "mp-1046855",
"created_at": "2022-09-04T14:39:07.130751Z",
"structure_string": "Ca2 Sb4 O8\n1.0\n0.000000 4.910238 4.910238\n4.910238 0.000000 4.910238\n4.910238 4.910238 0.000000\nCa Sb O\n2 4 8\ndirect\n0.250000 0.250000 0.250000 Ca\n0.000000 0.000000 0.000000 Ca\n0.625000 0.625000 0.125000 Sb\n0.625000 0.125000 0.625000 Sb\n0.625000 0.625000 0.625000 Sb\n0.125000 0.625000 0.625000 Sb\n0.865595 0.403215 0.865595 O\n0.865595 0.865595 0.865595 O\n0.403215 0.865595 0.865595 O\n0.384405 0.384405 0.846785 O\n0.846785 0.384405 0.384405 O\n0.384405 0.384405 0.384405 O\n0.865595 0.865595 0.403215 O\n0.384405 0.846785 0.384405 O\n",
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"volume": 236.77597003555917,
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{
"id": "mp-1221647",
"created_at": "2022-09-04T14:39:07.137195Z",
"structure_string": "Mn1 Cr1\n1.0\n1.414325 -2.017123 0.000000\n1.414325 2.017123 0.000000\n0.000000 0.000000 3.984864\nMn Cr\n1 1\ndirect\n0.500000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 Cr\n",
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{
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"structure_string": "Ca1 Lu1 Pd2\n1.0\n0.000000 3.469880 3.469880\n3.469880 0.000000 3.469880\n3.469880 3.469880 0.000000\nCa Lu Pd\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Ca\n0.000000 0.000000 0.000000 Lu\n0.250000 0.250000 0.250000 Pd\n0.750000 0.750000 0.750000 Pd\n",
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{
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"structure_string": "Li4 W4 O14\n1.0\n5.261810 0.000000 0.000000\n0.598705 6.907395 0.000000\n2.057875 2.787527 7.986537\nLi W O\n4 4 14\ndirect\n0.865299 0.557605 0.751056 Li\n0.593031 0.227862 0.359433 Li\n0.134701 0.442395 0.248944 Li\n0.406969 0.772138 0.640567 Li\n0.302644 0.038400 0.164487 W\n0.209442 0.243951 0.687213 W\n0.790558 0.756049 0.312787 W\n0.697356 0.961600 0.835513 W\n0.852495 0.252201 0.796688 O\n0.147505 0.747799 0.203312 O\n0.726005 0.507568 0.309404 O\n0.273995 0.492432 0.690596 O\n0.051498 0.927164 0.748841 O\n0.948502 0.072836 0.251159 O\n0.805681 0.701386 0.527098 O\n0.669905 0.909805 0.076527 O\n0.443675 0.902032 0.363494 O\n0.405088 0.286764 0.144541 O\n0.556325 0.097968 0.636506 O\n0.330095 0.090195 0.923473 O\n0.194319 0.298614 0.472902 O\n0.594912 0.713236 0.855459 O\n",
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{
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"structure_string": "K2 Y1 In1 Cl6\n1.0\n0.000000 5.673103 5.673103\n5.673103 0.000000 5.673103\n5.673103 5.673103 0.000000\nK Y In Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.000000 0.000000 0.000000 Y\n0.500000 0.500000 0.500000 In\n0.767477 0.232523 0.232523 Cl\n0.232523 0.232523 0.767477 Cl\n0.232523 0.767477 0.767477 Cl\n0.232523 0.767477 0.232523 Cl\n0.767477 0.232523 0.767477 Cl\n0.767477 0.767477 0.232523 Cl\n",
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{
"id": "mp-1219439",
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"structure_string": "Sc12 Fe8 Si24\n1.0\n5.070517 0.000000 0.000000\n2.535258 9.216206 0.000000\n0.000000 0.000000 14.428049\nSc Fe Si\n12 8 24\ndirect\n0.534627 0.930747 0.822778 Sc\n0.465373 0.069253 0.177222 Sc\n0.965373 0.069253 0.322778 Sc\n0.034627 0.930747 0.677222 Sc\n0.789201 0.421598 0.819226 Sc\n0.210799 0.578402 0.180774 Sc\n0.710799 0.578402 0.319226 Sc\n0.289201 0.421598 0.680774 Sc\n0.875228 0.249544 0.590048 Sc\n0.124772 0.750456 0.409952 Sc\n0.624772 0.750456 0.090048 Sc\n0.375228 0.249544 0.909952 Sc\n0.955693 0.088614 0.878541 Fe\n0.044307 0.911386 0.121459 Fe\n0.544307 0.911386 0.378541 Fe\n0.455693 0.088614 0.621459 Fe\n0.500000 0.500000 0.500000 Fe\n0.000000 0.500000 0.500000 Fe\n0.500000 0.500000 0.000000 Fe\n0.000000 0.500000 0.000000 Fe\n0.641412 0.717177 0.490257 Si\n0.358588 0.282823 0.509743 Si\n0.858588 0.282823 0.990257 Si\n0.141412 0.717177 0.009743 Si\n0.662020 0.175961 0.750000 Si\n0.837980 0.824039 0.250000 Si\n0.337980 0.824039 0.250000 Si\n0.162020 0.175961 0.750000 Si\n0.248854 0.000000 0.500000 Si\n0.748854 0.000000 0.000000 Si\n0.751146 0.000000 0.500000 Si\n0.251146 0.000000 0.000000 Si\n0.726999 0.546001 0.635274 Si\n0.273001 0.453999 0.364726 Si\n0.773001 0.453999 0.135274 Si\n0.226999 0.546001 0.864726 Si\n0.587392 0.825216 0.643847 Si\n0.412608 0.174784 0.356153 Si\n0.912608 0.174784 0.143847 Si\n0.087392 0.825216 0.856153 Si\n0.663405 0.673190 0.913210 Si\n0.336595 0.326810 0.086790 Si\n0.836595 0.326810 0.413210 Si\n0.163405 0.673190 0.586790 Si\n",
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{
"id": "mp-1233033",
"created_at": "2022-09-04T14:39:07.153212Z",
"structure_string": "Ca1 P4 Br12 O4\n1.0\n5.862001 -0.341711 0.000315\n-0.391815 11.714923 0.026822\n-0.002267 0.025580 11.676384\nCa P Br O\n1 4 12 4\ndirect\n0.419451 0.014264 0.246396 Ca\n0.372112 0.329309 0.246711 P\n0.604126 0.686177 0.745751 P\n0.927988 0.184653 0.744398 P\n0.043804 0.748084 0.244398 P\n0.828317 0.668364 0.596740 Br\n0.910445 0.040538 0.247066 Br\n0.310025 0.827042 0.401822 Br\n0.701127 0.167508 0.894954 Br\n0.172591 0.360444 0.399022 Br\n0.826567 0.666488 0.895354 Br\n0.371119 0.528165 0.745172 Br\n0.698467 0.163746 0.595267 Br\n0.109737 0.029708 0.746737 Br\n0.173351 0.359883 0.093615 Br\n0.310092 0.831039 0.088062 Br\n0.655617 0.461755 0.245923 Br\n0.492547 0.793845 0.745787 O\n0.075461 0.293589 0.742290 O\n0.446032 0.210683 0.247500 O\n0.061444 0.622217 0.243434 O\n",
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"updated_at": "2021-11-28T01:34:31.030000Z",
"spacegroup": 6
},
{
"id": "mp-1520009",
"created_at": "2022-09-04T14:39:07.153792Z",
"structure_string": "Sr2 Ca2 La2 Sb2 O12\n1.0\n5.863379 0.007031 -0.024518\n-0.006016 6.034155 -0.001719\n-0.056838 -0.019553 8.449478\nSr Ca La Sb O\n2 2 2 2 12\ndirect\n0.512069 0.550718 0.250432 Sr\n0.487931 0.449282 0.749568 Sr\n0.985870 0.047729 0.253044 Ca\n0.014130 0.952271 0.746956 Ca\n-0.000000 0.500000 -0.000000 La\n0.500000 -0.000000 0.500000 La\n0.500000 -0.000000 -0.000000 Sb\n-0.000000 0.500000 0.500000 Sb\n0.221868 0.178024 0.936091 O\n0.279142 0.682450 0.547324 O\n0.778132 0.821976 0.063909 O\n0.720858 0.317550 0.452676 O\n0.325403 0.721814 0.942758 O\n0.169273 0.217197 0.563806 O\n0.674597 0.278186 0.057242 O\n0.830727 0.782803 0.436194 O\n0.378942 0.967750 0.225333 O\n0.096133 0.442538 0.273608 O\n0.621058 0.032250 0.774667 O\n0.903867 0.557462 0.726392 O\n",
"nsites": 20,
"nelements": 5,
"elements": [
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"Ca",
"La",
"Sb",
"O"
],
"chemical_system": "Ca-La-O-Sb-Sr",
"density": 5.381023950646637,
"density_atomic": 0.06690332061350152,
"volume": 298.9388242108251,
"volume_molar": 9.001258390132422,
"formula_full": "Sr2 Ca2 La2 Sb2 O12",
"formula_reduced": "SrCaLaSbO6",
"formula_anonymous": "ABCDE6",
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"is_stable": null,
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"energy_uncorrected": -137.46717327,
"band_gap": 3.470800000000001,
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"updated_at": "2021-11-28T01:34:41.697000Z",
"spacegroup": 2
},
{
"id": "mp-7958",
"created_at": "2022-09-04T14:39:07.154236Z",
"structure_string": "K1 La1 O2\n1.0\n6.387740 -1.866281 0.000000\n6.387740 1.866281 0.000000\n5.842477 0.000000 3.186173\nK La O\n1 1 2\ndirect\n0.000000 0.000000 0.000000 K\n0.500000 0.500000 0.500000 La\n0.769774 0.769774 0.769774 O\n0.230226 0.230226 0.230226 O\n",
"nsites": 4,
"nelements": 3,
"elements": [
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"La",
"O"
],
"chemical_system": "K-La-O",
"density": 4.590395371184826,
"density_atomic": 0.0526546071867228,
"volume": 75.96676176531473,
"volume_molar": 11.437063310802785,
"formula_full": "K1 La1 O2",
"formula_reduced": "KLaO2",
"formula_anonymous": "ABC2",
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"band_gap": 3.8596,
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"total_magnetization": 0.0004505,
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"updated_at": "2021-11-28T01:34:30.769000Z",
"spacegroup": 166
}
]
}