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{
"id": "mp-15645",
"created_at": "2022-09-04T14:42:58.937787Z",
"structure_string": "Ag32 Sn4 S24\n1.0\n7.708146 0.000000 0.000000\n0.000000 10.884177 0.000000\n0.000000 0.000000 15.487287\nAg Sn S\n32 4 24\ndirect\n0.519861 0.112542 0.479513 Ag\n0.980139 0.112542 0.979513 Ag\n0.480139 0.612542 0.520487 Ag\n0.361946 0.913898 0.760338 Ag\n0.138054 0.913898 0.260338 Ag\n0.861946 0.413898 0.739662 Ag\n0.019861 0.612542 0.020487 Ag\n0.638054 0.413898 0.239662 Ag\n0.271558 0.373184 0.128856 Ag\n0.728442 0.873184 0.871144 Ag\n0.228442 0.373184 0.628856 Ag\n0.771558 0.873184 0.371144 Ag\n0.876531 0.190002 0.226636 Ag\n0.123469 0.690002 0.773364 Ag\n0.623469 0.190002 0.726636 Ag\n0.376531 0.690002 0.273364 Ag\n0.603787 0.193455 0.090410 Ag\n0.396213 0.693455 0.909590 Ag\n0.234882 0.832489 0.060832 Ag\n0.103787 0.693455 0.409590 Ag\n0.009636 0.598612 0.227452 Ag\n0.896213 0.193455 0.590410 Ag\n0.490364 0.598612 0.727452 Ag\n0.509636 0.098612 0.272548 Ag\n0.566353 0.518000 0.064880 Ag\n0.433647 0.018000 0.935120 Ag\n0.933647 0.518000 0.564880 Ag\n0.066353 0.018000 0.435120 Ag\n0.734882 0.332489 0.439168 Ag\n0.265118 0.832489 0.560832 Ag\n0.765118 0.332489 0.939168 Ag\n0.990364 0.098612 0.772548 Ag\n0.734610 0.848657 0.124966 Sn\n0.265390 0.348657 0.875034 Sn\n0.765390 0.848657 0.624966 Sn\n0.234610 0.348657 0.375034 Sn\n0.768389 0.105612 0.375124 S\n0.231611 0.605612 0.624876 S\n0.731611 0.105612 0.875124 S\n0.268389 0.605612 0.124876 S\n0.809143 0.364780 0.111732 S\n0.190857 0.864780 0.888268 S\n0.690857 0.364780 0.611732 S\n0.309143 0.864780 0.388268 S\n0.724527 0.719278 0.250977 S\n0.275473 0.219278 0.749023 S\n0.775473 0.719278 0.750977 S\n0.224527 0.219278 0.249023 S\n0.989808 0.979462 0.126753 S\n0.010192 0.479462 0.873247 S\n0.510192 0.979462 0.626753 S\n0.489808 0.479462 0.373247 S\n0.768218 0.717849 0.499016 S\n0.231782 0.217849 0.500984 S\n0.731782 0.717849 0.999016 S\n0.268218 0.217849 0.000984 S\n0.983724 0.482080 0.379305 S\n0.016276 0.982080 0.620695 S\n0.516276 0.482080 0.879305 S\n0.483724 0.982080 0.120695 S\n",
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"formula_full": "Ag32 Sn4 S24",
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"energy": -225.28836001,
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"updated_at": "2021-11-28T01:36:00.468000Z",
"spacegroup": 33
},
{
"id": "mp-1185598",
"created_at": "2022-09-04T14:42:58.940605Z",
"structure_string": "Gd1 Lu1 Rh2\n1.0\n0.000000 3.420052 3.420052\n3.420052 0.000000 3.420052\n3.420052 3.420052 0.000000\nGd Lu Rh\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Gd\n0.000000 0.000000 0.000000 Lu\n0.250000 0.250000 0.250000 Rh\n0.750000 0.750000 0.750000 Rh\n",
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"elements": [
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"density": 11.166725787068248,
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"formula_full": "Gd1 Lu1 Rh2",
"formula_reduced": "GdLuRh2",
"formula_anonymous": "ABC2",
"energy": -36.85804734,
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"updated_at": "2021-11-28T01:35:55.580000Z",
"spacegroup": 225
},
{
"id": "mp-1203057",
"created_at": "2022-09-04T14:42:58.951058Z",
"structure_string": "Lu12 Mn12 Sn24\n1.0\n8.960464 0.000000 0.000000\n0.000000 10.257350 0.000000\n0.000000 0.000000 11.278790\nLu Mn Sn\n12 12 24\ndirect\n0.240433 0.828513 0.452346 Lu\n0.240433 0.171487 0.547654 Lu\n0.759567 0.328513 0.047654 Lu\n0.759567 0.671487 0.952346 Lu\n0.759567 0.171487 0.547654 Lu\n0.759567 0.828513 0.452346 Lu\n0.240433 0.671487 0.952346 Lu\n0.240433 0.328513 0.047654 Lu\n0.000000 0.834715 0.179029 Lu\n0.000000 0.165285 0.820971 Lu\n0.000000 0.334715 0.320971 Lu\n0.000000 0.665285 0.679029 Lu\n0.249198 0.588601 0.250927 Mn\n0.249198 0.411399 0.749073 Mn\n0.750802 0.088601 0.249073 Mn\n0.750802 0.911399 0.750927 Mn\n0.750802 0.411399 0.749073 Mn\n0.750802 0.588601 0.250927 Mn\n0.249198 0.911399 0.750927 Mn\n0.249198 0.088601 0.249073 Mn\n0.244049 0.500000 0.500000 Mn\n0.755951 0.000000 0.000000 Mn\n0.755951 0.500000 0.500000 Mn\n0.244049 0.000000 0.000000 Mn\n0.336652 0.837766 0.181282 Sn\n0.336652 0.162234 0.818718 Sn\n0.663348 0.337766 0.318718 Sn\n0.663348 0.662234 0.681282 Sn\n0.663348 0.162234 0.818718 Sn\n0.663348 0.837766 0.181282 Sn\n0.336652 0.662234 0.681282 Sn\n0.336652 0.337766 0.318718 Sn\n0.500000 0.542231 0.123628 Sn\n0.500000 0.457769 0.876372 Sn\n0.500000 0.042231 0.376372 Sn\n0.500000 0.957769 0.623628 Sn\n0.000000 0.540546 0.122771 Sn\n0.000000 0.459454 0.877229 Sn\n0.000000 0.040546 0.377229 Sn\n0.000000 0.959454 0.622771 Sn\n0.500000 0.628256 0.405735 Sn\n0.500000 0.371744 0.594265 Sn\n0.500000 0.128256 0.094265 Sn\n0.500000 0.871744 0.905735 Sn\n0.000000 0.628879 0.397811 Sn\n0.000000 0.371121 0.602189 Sn\n0.000000 0.128879 0.102189 Sn\n0.000000 0.871121 0.897811 Sn\n",
"nsites": 48,
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"elements": [
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"Mn",
"Sn"
],
"chemical_system": "Lu-Mn-Sn",
"density": 8.982996187130542,
"density_atomic": 0.046303418216447734,
"volume": 1036.6405299846656,
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"formula_full": "Lu12 Mn12 Sn24",
"formula_reduced": "LuMnSn2",
"formula_anonymous": "ABC2",
"energy": -276.13970192,
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"updated_at": "2021-11-28T01:36:00.675000Z",
"spacegroup": 55
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{
"id": "mp-19861",
"created_at": "2022-09-04T14:42:58.954778Z",
"structure_string": "La4 Cr4 Sb12\n1.0\n6.163661 0.000000 0.000000\n0.000000 6.272265 0.000000\n0.000000 0.000000 13.424956\nLa Cr Sb\n4 4 12\ndirect\n0.750000 0.994215 0.307302 La\n0.250000 0.005785 0.692698 La\n0.250000 0.505785 0.307302 La\n0.750000 0.494215 0.692698 La\n0.500000 0.750000 0.911197 Cr\n0.000000 0.250000 0.088803 Cr\n0.500000 0.250000 0.088803 Cr\n0.000000 0.750000 0.911197 Cr\n0.750000 0.900288 0.062427 Sb\n0.250000 0.099712 0.937573 Sb\n0.250000 0.599712 0.062427 Sb\n0.750000 0.400288 0.937573 Sb\n0.750000 0.494756 0.214626 Sb\n0.250000 0.505244 0.785374 Sb\n0.250000 0.005244 0.214626 Sb\n0.750000 0.994756 0.785374 Sb\n0.500000 0.750000 0.501249 Sb\n0.000000 0.250000 0.498751 Sb\n0.500000 0.250000 0.498751 Sb\n0.000000 0.750000 0.501249 Sb\n",
"nsites": 20,
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"elements": [
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"Cr",
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"chemical_system": "Cr-La-Sb",
"density": 7.117863711140244,
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"volume": 519.010345006998,
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"formula_full": "La4 Cr4 Sb12",
"formula_reduced": "LaCrSb3",
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{
"id": "mp-1215722",
"created_at": "2022-09-04T14:42:58.955095Z",
"structure_string": "Yb4 Dy4 S12\n1.0\n3.938862 0.000000 0.000000\n0.000000 10.342717 0.000000\n0.000000 0.000000 10.742477\nYb Dy S\n4 4 12\ndirect\n0.750000 0.499481 0.687952 Yb\n0.750000 0.000519 0.187952 Yb\n0.250000 0.500519 0.312048 Yb\n0.250000 0.999481 0.812048 Yb\n0.250000 0.188633 0.495654 Dy\n0.250000 0.311367 0.995654 Dy\n0.750000 0.811367 0.504346 Dy\n0.750000 0.688633 0.004346 Dy\n0.250000 0.297765 0.734463 S\n0.250000 0.202235 0.234463 S\n0.750000 0.702235 0.265537 S\n0.750000 0.797765 0.765537 S\n0.750000 0.057482 0.621073 S\n0.750000 0.442518 0.121073 S\n0.250000 0.942518 0.378927 S\n0.250000 0.557482 0.878927 S\n0.250000 0.632729 0.545548 S\n0.250000 0.867271 0.045548 S\n0.750000 0.367271 0.454452 S\n0.750000 0.132729 0.954452 S\n",
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"density": 6.552642992236912,
"density_atomic": 0.04570041630041013,
"volume": 437.6327749080158,
"volume_molar": 13.177430858427336,
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{
"id": "mp-1201956",
"created_at": "2022-09-04T14:42:58.956269Z",
"structure_string": "Cd8 Si8 O18\n1.0\n6.120025 0.000000 -0.528428\n0.000000 8.196778 0.000000\n-0.447710 0.000000 11.174471\nCd Si O\n8 8 18\ndirect\n0.787889 0.828699 0.852054 Cd\n0.212111 0.328699 0.647946 Cd\n0.212111 0.171301 0.147946 Cd\n0.787889 0.671301 0.352054 Cd\n0.733384 0.388100 0.915243 Cd\n0.266616 0.888100 0.584757 Cd\n0.266616 0.611900 0.084757 Cd\n0.733384 0.111900 0.415243 Cd\n0.693431 0.054509 0.108874 Si\n0.306569 0.554509 0.391126 Si\n0.306569 0.945491 0.891126 Si\n0.693431 0.445491 0.608874 Si\n0.855945 0.685673 0.123239 Si\n0.144055 0.185673 0.376761 Si\n0.144055 0.314327 0.876761 Si\n0.855945 0.814327 0.623239 Si\n0.500000 0.000000 0.000000 O\n0.500000 0.500000 0.500000 O\n0.858161 0.183743 0.055516 O\n0.141839 0.683743 0.444484 O\n0.141839 0.816257 0.944484 O\n0.858161 0.316257 0.555516 O\n0.836877 0.886174 0.146892 O\n0.163123 0.386174 0.353108 O\n0.163123 0.113826 0.853108 O\n0.836877 0.613826 0.646892 O\n0.570523 0.116413 0.221516 O\n0.429477 0.616413 0.278484 O\n0.429477 0.883587 0.778484 O\n0.570523 0.383587 0.721516 O\n0.314408 0.361963 0.997822 O\n0.685592 0.861963 0.502178 O\n0.685592 0.638037 0.002178 O\n0.314408 0.138037 0.497822 O\n",
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{
"id": "mp-1043356",
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"structure_string": "Ca4 Cr4 Ge8 O24\n1.0\n5.362491 -0.031891 1.166964\n-4.059200 6.888136 6.610984\n-1.408605 -6.860550 6.281240\nCa Cr Ge O\n4 4 8 24\ndirect\n0.250008 0.500000 0.197197 Ca\n0.749985 0.999985 0.697153 Ca\n0.750039 0.500020 0.802839 Ca\n0.250029 0.000001 0.302827 Ca\n0.750023 0.000030 0.093243 Cr\n0.750002 0.500003 0.406750 Cr\n0.250003 0.499998 0.593234 Cr\n0.250000 0.000002 0.906767 Cr\n0.064045 0.285069 0.902562 Ge\n0.564015 0.785052 0.402582 Ge\n0.435951 0.714942 0.902602 Ge\n0.935930 0.214927 0.402569 Ge\n0.935973 0.714947 0.097433 Ge\n0.435961 0.214940 0.597421 Ge\n0.564049 0.285065 0.097408 Ge\n0.064057 0.785064 0.597416 Ge\n0.881080 0.355790 0.031809 O\n0.381093 0.855800 0.531823 O\n0.618918 0.644204 0.031815 O\n0.118904 0.144200 0.531784 O\n0.118912 0.644206 0.968195 O\n0.618910 0.144202 0.468180 O\n0.381096 0.355806 0.968196 O\n0.881080 0.855792 0.468195 O\n0.518105 0.364720 0.252932 O\n0.018127 0.864734 0.752927 O\n0.981870 0.635264 0.252928 O\n0.481889 0.135260 0.752905 O\n0.481881 0.635273 0.747089 O\n0.981831 0.135241 0.247056 O\n0.018126 0.364749 0.747077 O\n0.518049 0.864699 0.247084 O\n0.981237 0.110046 0.903544 O\n0.481184 0.610023 0.403620 O\n0.518840 0.889981 0.903642 O\n0.018806 0.389959 0.403594 O\n0.018813 0.889974 0.096402 O\n0.518801 0.389968 0.596396 O\n0.481178 0.110033 0.096393 O\n0.981201 0.610031 0.596411 O\n",
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{
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