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{
"id": "mp-1221567",
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{
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{
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"density": 7.167615475468456,
"density_atomic": 0.06718618751630921,
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"formula_full": "Ba2 La2 Tl1 Cu2 O9",
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},
{
"id": "mp-1360171",
"created_at": "2022-09-04T14:39:06.664780Z",
"structure_string": "Sr4 Y2 V2 Cu4 O14\n1.0\n-2.791870 2.828541 11.996219\n2.791870 -2.828541 11.996219\n2.791870 2.828541 -11.996219\nSr Y V Cu O\n4 2 2 4 14\ndirect\n0.163976 0.655044 0.531374 Sr\n0.836024 0.367398 0.491068 Sr\n0.623670 0.155044 0.491068 Sr\n0.376330 0.867398 0.531374 Sr\n0.500000 0.015524 0.515524 Y\n0.000000 0.515524 0.515524 Y\n0.826584 0.718645 0.045228 V\n0.173416 0.218645 0.892061 V\n0.065121 0.080360 0.013206 Cu\n0.934879 0.948085 0.015240 Cu\n0.567154 0.580360 0.015240 Cu\n0.432846 0.448085 0.013206 Cu\n0.128078 0.872760 0.500838 O\n0.871922 0.372760 0.744682 O\n0.308839 0.822336 0.005185 O\n0.691161 0.696347 0.513497 O\n0.317151 0.322336 0.513497 O\n0.682849 0.196347 0.005185 O\n0.818888 0.332549 0.022915 O\n0.181112 0.204027 0.513661 O\n0.809634 0.832549 0.513661 O\n0.190366 0.704027 0.022915 O\n0.642433 0.718776 0.997610 O\n0.357567 0.355178 0.076343 O\n0.221165 0.218776 0.076343 O\n0.778835 0.855178 0.997610 O\n",
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"formula_full": "Sr4 Y2 V2 Cu4 O14",
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"energy": -188.51623202,
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{
"id": "mp-3348",
"created_at": "2022-09-04T14:39:06.665869Z",
"structure_string": "Li4 B4 Ir4\n1.0\n0.000000 4.614286 5.257841\n3.094645 0.000000 5.257841\n3.094645 4.614286 0.000000\nLi B Ir\n4 4 4\ndirect\n0.125000 0.625000 0.625000 Li\n0.625000 0.625000 0.625000 Li\n0.625000 0.625000 0.125000 Li\n0.625000 0.125000 0.625000 Li\n0.426317 0.073683 0.426317 B\n0.176317 0.823683 0.176317 B\n0.073683 0.426317 0.073683 B\n0.823683 0.176317 0.823683 B\n0.383108 0.383108 0.116892 Ir\n0.866892 0.866892 0.133108 Ir\n0.133108 0.133108 0.866892 Ir\n0.116892 0.116892 0.383108 Ir\n",
"nsites": 12,
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"elements": [
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"density": 9.287770568520017,
"density_atomic": 0.07991502802252964,
"volume": 150.15949186199322,
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"formula_full": "Li4 B4 Ir4",
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"updated_at": "2021-11-28T01:34:43.993000Z",
"spacegroup": 70
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{
"id": "mp-1215707",
"created_at": "2022-09-04T14:39:06.669434Z",
"structure_string": "Zr10 Cr1 Sb5\n1.0\n0.000000 0.000000 5.583447\n-5.616245 5.616245 2.791724\n-5.616245 -5.616245 -2.791724\nZr Cr Sb\n10 1 5\ndirect\n0.411308 0.863548 0.709816 Zr\n0.565040 0.136452 0.290184 Zr\n0.934960 0.290184 0.136452 Zr\n0.088692 0.709816 0.863548 Zr\n0.701492 0.709816 0.136452 Zr\n0.274856 0.290184 0.863548 Zr\n0.798508 0.136452 0.709816 Zr\n0.225144 0.863548 0.290184 Zr\n0.250000 0.500000 0.500000 Zr\n0.750000 0.500000 0.500000 Zr\n0.250000 0.000000 0.000000 Cr\n0.336794 0.500000 0.173588 Sb\n0.663206 0.500000 0.826412 Sb\n0.836794 0.826412 0.500000 Sb\n0.163206 0.173588 0.500000 Sb\n0.750000 0.000000 0.000000 Sb\n",
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],
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"density_atomic": 0.04542505889440868,
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"formula_full": "Zr10 Cr1 Sb5",
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{
"id": "mp-1196295",
"created_at": "2022-09-04T14:39:06.137978Z",
"structure_string": "Mo8 N12 O16 F20\n1.0\n6.495068 0.000000 0.000000\n0.000000 9.837715 0.000000\n0.000000 0.000000 15.433967\nMo N O F\n8 12 16 20\ndirect\n0.500000 0.447873 0.829801 Mo\n0.500000 0.552127 0.170199 Mo\n0.000000 0.052127 0.329801 Mo\n0.000000 0.947873 0.670199 Mo\n0.500000 0.233423 0.973287 Mo\n0.500000 0.766577 0.026713 Mo\n0.000000 0.266577 0.473287 Mo\n0.000000 0.733423 0.526713 Mo\n0.000000 0.613376 0.917913 N\n0.000000 0.386624 0.082087 N\n0.500000 0.886624 0.417913 N\n0.500000 0.113376 0.582087 N\n0.500000 0.162593 0.216801 N\n0.500000 0.837407 0.783199 N\n0.000000 0.337407 0.716801 N\n0.000000 0.662593 0.283199 N\n0.000000 0.936658 0.104831 N\n0.000000 0.063342 0.895169 N\n0.500000 0.563342 0.604831 N\n0.500000 0.436658 0.395169 N\n0.690630 0.356487 0.911026 O\n0.690630 0.643513 0.088974 O\n0.809370 0.143513 0.411026 O\n0.809370 0.856487 0.588974 O\n0.309370 0.643513 0.088974 O\n0.309370 0.356487 0.911026 O\n0.190630 0.856487 0.588974 O\n0.190630 0.143513 0.411026 O\n0.500000 0.323978 0.752056 O\n0.500000 0.676022 0.247944 O\n0.000000 0.176022 0.252056 O\n0.000000 0.823978 0.747944 O\n0.500000 0.106143 0.897813 O\n0.500000 0.893857 0.102187 O\n0.000000 0.393857 0.397813 O\n0.000000 0.606143 0.602187 O\n0.717311 0.556150 0.785576 F\n0.717311 0.443850 0.214424 F\n0.782689 0.943850 0.285576 F\n0.782689 0.056150 0.714424 F\n0.282689 0.443850 0.214424 F\n0.282689 0.556150 0.785576 F\n0.217311 0.056150 0.714424 F\n0.217311 0.943850 0.285576 F\n0.281078 0.168312 0.043045 F\n0.281078 0.831688 0.956955 F\n0.218922 0.331688 0.543045 F\n0.218922 0.668312 0.456955 F\n0.718922 0.831688 0.956955 F\n0.718922 0.168312 0.043045 F\n0.781078 0.668312 0.456955 F\n0.781078 0.331688 0.543045 F\n0.500000 0.394758 0.069856 F\n0.500000 0.605242 0.930144 F\n0.000000 0.105242 0.569856 F\n0.000000 0.894758 0.430144 F\n",
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"formula_full": "Mo8 N12 O16 F20",
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{
"id": "mp-1200816",
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"structure_string": "Gd12 Ga42 Co14\n1.0\n0.000000 0.000000 4.188987\n16.750687 0.000000 0.000000\n0.000000 16.750687 0.000000\nGd Ga Co\n12 42 14\ndirect\n0.500000 0.107871 0.607871 Gd\n0.500000 0.892129 0.392129 Gd\n0.500000 0.392129 0.107871 Gd\n0.500000 0.607871 0.892129 Gd\n-0.000000 0.658032 0.587088 Gd\n0.000000 0.341968 0.412912 Gd\n-0.000000 0.841968 0.087088 Gd\n0.000000 0.158032 0.912912 Gd\n-0.000000 0.587088 0.341968 Gd\n0.000000 0.412912 0.658032 Gd\n0.000000 0.087088 0.158032 Gd\n-0.000000 0.912912 0.841968 Gd\n0.000000 0.000000 0.500000 Ga\n0.000000 0.500000 0.000000 Ga\n-0.000000 0.320089 0.820089 Ga\n0.000000 0.679911 0.179911 Ga\n-0.000000 0.179911 0.320089 Ga\n0.000000 0.820089 0.679911 Ga\n0.500000 0.426174 0.926174 Ga\n0.500000 0.573826 0.073826 Ga\n0.500000 0.073826 0.426174 Ga\n0.500000 0.926174 0.573826 Ga\n-0.000000 0.574700 0.757301 Ga\n0.000000 0.425300 0.242699 Ga\n-0.000000 0.925300 0.257301 Ga\n0.000000 0.074700 0.742699 Ga\n0.000000 0.757301 0.425300 Ga\n-0.000000 0.242699 0.574700 Ga\n-0.000000 0.257301 0.074700 Ga\n0.000000 0.742699 0.925300 Ga\n0.500000 0.531920 0.610853 Ga\n0.500000 0.468080 0.389147 Ga\n0.500000 0.968080 0.110853 Ga\n0.500000 0.031920 0.889147 Ga\n0.500000 0.610853 0.468080 Ga\n0.500000 0.389147 0.531920 Ga\n0.500000 0.110853 0.031920 Ga\n0.500000 0.889147 0.968080 Ga\n0.500000 0.679484 0.709740 Ga\n0.500000 0.320516 0.290260 Ga\n0.500000 0.820516 0.209740 Ga\n0.500000 0.179484 0.790260 Ga\n0.500000 0.709740 0.320516 Ga\n0.500000 0.290260 0.679484 Ga\n0.500000 0.209740 0.179484 Ga\n0.500000 0.790260 0.820516 Ga\n0.500000 0.772074 0.543589 Ga\n0.500000 0.227926 0.456411 Ga\n0.500000 0.727926 0.043589 Ga\n0.500000 0.272074 0.956411 Ga\n0.500000 0.543589 0.227926 Ga\n0.500000 0.456411 0.772074 Ga\n0.500000 0.043589 0.272074 Ga\n0.500000 0.956411 0.727926 Ga\n0.000000 0.218466 0.718466 Co\n-0.000000 0.781534 0.281534 Co\n0.000000 0.281534 0.218466 Co\n-0.000000 0.718466 0.781534 Co\n-0.000000 0.963330 0.648014 Co\n0.000000 0.036670 0.351986 Co\n-0.000000 0.536670 0.148014 Co\n0.000000 0.463330 0.851986 Co\n-0.000000 0.648014 0.036670 Co\n0.000000 0.351986 0.963330 Co\n0.000000 0.148014 0.463330 Co\n-0.000000 0.851986 0.536670 Co\n-0.000000 0.500000 0.500000 Co\n-0.000000 0.000000 0.000000 Co\n",
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{
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{
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{
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}