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{
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{
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"volume": 740.6124435834247,
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"formula_full": "Pr8 Si4 S20",
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{
"id": "mp-1214087",
"created_at": "2022-09-04T14:42:40.826155Z",
"structure_string": "Ca12 As4 I12\n1.0\n-6.265369 6.265369 6.265369\n6.265369 -6.265369 6.265369\n6.265369 6.265369 -6.265369\nCa As I\n12 4 12\ndirect\n0.469710 0.484855 0.234855 Ca\n0.750000 0.234855 0.265145 Ca\n0.750000 0.015145 0.484855 Ca\n0.234855 0.469710 0.484855 Ca\n0.265145 0.750000 0.234855 Ca\n0.030290 0.265145 0.015145 Ca\n0.015145 0.030290 0.265145 Ca\n0.484855 0.750000 0.015145 Ca\n0.484855 0.234855 0.469710 Ca\n0.015145 0.484855 0.750000 Ca\n0.265145 0.015145 0.030290 Ca\n0.234855 0.265145 0.750000 Ca\n0.250000 0.250000 0.250000 As\n0.500000 0.000000 0.250000 As\n0.000000 0.250000 0.500000 As\n0.250000 0.500000 0.000000 As\n0.250000 0.753149 0.746851 I\n0.506297 0.503149 0.753149 I\n0.993703 0.746851 0.996851 I\n0.746851 0.250000 0.753149 I\n0.996851 0.993703 0.746851 I\n0.250000 0.996851 0.503149 I\n0.753149 0.506297 0.503149 I\n0.503149 0.250000 0.996851 I\n0.753149 0.746851 0.250000 I\n0.746851 0.996851 0.993703 I\n0.996851 0.503149 0.250000 I\n0.503149 0.753149 0.506297 I\n",
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"formula_full": "Ca12 As4 I12",
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{
"id": "mp-1105365",
"created_at": "2022-09-04T14:42:40.842048Z",
"structure_string": "K4 N4 O12\n1.0\n3.841033 0.000000 -1.154361\n0.000000 5.634771 0.000000\n2.932838 0.000000 14.964350\nK N O\n4 4 12\ndirect\n0.643529 0.967094 0.345653 K\n0.856471 0.467094 0.154347 K\n0.356471 0.032906 0.654347 K\n0.143529 0.532906 0.845653 K\n0.246165 0.464943 0.371106 N\n0.253835 0.964943 0.128894 N\n0.753835 0.535057 0.628894 N\n0.746165 0.035057 0.871106 N\n0.163553 0.270975 0.404689 O\n0.336447 0.770975 0.095311 O\n0.836447 0.729025 0.595311 O\n0.663553 0.229025 0.904689 O\n0.156061 0.661055 0.401014 O\n0.343939 0.161055 0.098986 O\n0.843939 0.338945 0.598986 O\n0.656061 0.838945 0.901014 O\n0.076160 0.961598 0.194426 O\n0.423840 0.461598 0.305574 O\n0.923840 0.038402 0.805574 O\n0.576160 0.538402 0.694426 O\n",
"nsites": 20,
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"elements": [
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"density_atomic": 0.05831662830053267,
"volume": 342.9553556651237,
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"formula_full": "K4 N4 O12",
"formula_reduced": "KNO3",
"formula_anonymous": "ABC3",
"energy": -124.7695787,
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"spacegroup": 14
},
{
"id": "mp-774248",
"created_at": "2022-09-04T14:42:40.852236Z",
"structure_string": "Li4 Ni3 Sb5 O16\n1.0\n3.092883 5.337838 0.000000\n-3.092883 5.337838 0.000000\n0.000000 0.051899 10.225072\nLi Ni Sb O\n4 3 5 16\ndirect\n0.664361 0.664361 0.112578 Li\n0.991274 0.991274 0.013717 Li\n0.994313 0.994313 0.497167 Li\n0.324335 0.324335 0.596313 Li\n0.830880 0.830880 0.785406 Ni\n0.171112 0.664547 0.285957 Ni\n0.664547 0.171112 0.285957 Ni\n0.335003 0.831193 0.784124 Sb\n0.677727 0.677727 0.489216 Sb\n0.831193 0.335003 0.784124 Sb\n0.170508 0.170508 0.283241 Sb\n0.348877 0.348877 0.027867 Sb\n0.318447 0.855411 0.396418 O\n0.504101 0.504101 0.681109 O\n0.660523 0.660523 0.892103 O\n0.001996 0.001996 0.681042 O\n0.007149 0.007149 0.191626 O\n0.855411 0.318447 0.396418 O\n0.501408 0.968462 0.672503 O\n0.968462 0.501408 0.672503 O\n0.151267 0.151267 0.892590 O\n0.842251 0.842251 0.399378 O\n0.034133 0.475850 0.161889 O\n0.475850 0.034133 0.161889 O\n0.325900 0.325900 0.390411 O\n0.163594 0.698316 0.898268 O\n0.486234 0.486234 0.160099 O\n0.698316 0.163594 0.898268 O\n",
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"elements": [
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],
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"density": 5.255972424245172,
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"volume": 337.6177342626199,
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"formula_full": "Li4 Ni3 Sb5 O16",
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"spacegroup": 8
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{
"id": "mp-1183658",
"created_at": "2022-09-04T14:42:40.869566Z",
"structure_string": "Cd3 Bi1\n1.0\n-2.377830 2.377830 4.565530\n2.377830 -2.377830 4.565530\n2.377830 2.377830 -4.565530\nCd Bi\n3 1\ndirect\n0.750000 0.250000 0.500000 Cd\n0.250000 0.750000 0.500000 Cd\n0.500000 0.500000 0.000000 Cd\n0.000000 0.000000 0.000000 Bi\n",
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"formula_full": "Cd3 Bi1",
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{
"id": "mp-760580",
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"structure_string": "Li4 Ag2 F6\n1.0\n5.328133 2.633913 0.000000\n-5.328133 2.633913 0.000000\n0.000000 1.630636 5.030083\nLi Ag F\n4 2 6\ndirect\n0.743460 0.256540 0.750000 Li\n0.353372 0.646628 0.750000 Li\n0.646628 0.353372 0.250000 Li\n0.256540 0.743460 0.250000 Li\n0.940992 0.059008 0.250000 Ag\n0.059008 0.940992 0.750000 Ag\n0.603337 0.847837 0.962349 F\n0.000000 0.500000 0.000000 F\n0.152163 0.396663 0.537651 F\n0.500000 0.000000 0.500000 F\n0.847837 0.603337 0.462349 F\n0.396663 0.152163 0.037651 F\n",
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{
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{
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