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{
"id": "mp-10635",
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{
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"structure_string": "K16 Sn16\n1.0\n-5.761550 5.761550 9.446743\n5.761550 -5.761550 9.446743\n5.761550 5.761550 -9.446743\nK Sn\n16 16\ndirect\n0.487456 0.375000 0.612456 K\n0.628203 0.871797 0.000000 K\n0.128203 0.128203 0.756406 K\n0.262544 0.875000 0.887544 K\n0.371797 0.371797 0.243594 K\n0.871797 0.628203 0.000000 K\n0.625000 0.737456 0.612456 K\n0.762544 0.875000 0.387544 K\n0.878203 0.621797 0.500000 K\n0.987456 0.375000 0.112456 K\n0.125000 0.012544 0.387544 K\n0.121797 0.378203 0.500000 K\n0.125000 0.512544 0.887544 K\n0.378203 0.878203 0.256406 K\n0.621797 0.121797 0.743594 K\n0.625000 0.237456 0.112456 K\n0.871338 0.193195 0.451964 Sn\n0.508769 0.556805 0.178143 Sn\n0.080626 0.758769 0.451964 Sn\n0.241231 0.693195 0.321857 Sn\n0.806805 0.258769 0.678143 Sn\n0.669374 0.491231 0.048036 Sn\n0.443195 0.621338 0.951964 Sn\n0.580626 0.128662 0.321857 Sn\n0.169374 0.121338 0.178143 Sn\n0.878662 0.056805 0.048036 Sn\n0.378662 0.330626 0.821857 Sn\n0.306805 0.628662 0.548036 Sn\n0.371338 0.919374 0.678143 Sn\n0.741231 0.419374 0.548036 Sn\n0.943195 0.991231 0.821857 Sn\n0.008769 0.830626 0.951964 Sn\n",
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"updated_at": "2021-11-28T01:35:34.648000Z",
"spacegroup": 142
},
{
"id": "mp-961683",
"created_at": "2022-09-04T14:41:58.864379Z",
"structure_string": "Li1 Mg1 P1\n1.0\n0.000000 3.011239 3.011239\n3.011239 0.000000 3.011239\n3.011239 3.011239 0.000000\nLi Mg P\n1 1 1\ndirect\n0.500000 0.500000 0.500000 Li\n0.250000 0.250000 0.250000 Mg\n0.000000 0.000000 0.000000 P\n",
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"volume": 54.6091825114893,
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"spacegroup": 216
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{
"id": "mp-1200879",
"created_at": "2022-09-04T14:41:58.009365Z",
"structure_string": "Y6 Ge26 Pt8\n1.0\n6.437554 6.445507 0.000000\n-6.437554 6.445507 0.000000\n0.000000 0.079163 9.170134\nY Ge Pt\n6 26 8\ndirect\n0.000343 0.000846 0.500472 Y\n0.000846 0.000343 0.000472 Y\n0.746610 0.498463 0.748860 Y\n0.498463 0.746610 0.248860 Y\n0.256797 0.501376 0.750418 Y\n0.501376 0.256797 0.250418 Y\n0.496064 0.007105 0.753453 Ge\n0.007105 0.496064 0.253453 Ge\n0.147510 0.174113 0.753361 Ge\n0.174113 0.147510 0.253361 Ge\n0.846319 0.166505 0.750900 Ge\n0.166505 0.846319 0.250900 Ge\n0.502569 0.681799 0.612149 Ge\n0.681799 0.502569 0.112149 Ge\n0.004138 0.387143 0.514621 Ge\n0.387143 0.004138 0.014621 Ge\n0.000102 0.669915 0.603426 Ge\n0.669915 0.000102 0.103426 Ge\n0.265417 0.504298 0.142090 Ge\n0.504298 0.265417 0.642090 Ge\n0.001400 0.667426 0.900477 Ge\n0.667426 0.001400 0.400477 Ge\n0.219933 0.880238 0.750788 Ge\n0.880238 0.219933 0.250788 Ge\n0.997310 0.385105 0.985791 Ge\n0.385105 0.997310 0.485791 Ge\n0.501678 0.663851 0.913385 Ge\n0.663851 0.501678 0.413385 Ge\n0.749601 0.888489 0.751210 Ge\n0.888489 0.749601 0.251210 Ge\n0.352266 0.496817 0.420751 Ge\n0.496817 0.352266 0.920751 Ge\n0.750480 0.250908 0.002039 Pt\n0.250908 0.750480 0.502039 Pt\n0.750528 0.251872 0.501005 Pt\n0.251872 0.750528 0.001005 Pt\n0.754023 0.756375 0.500069 Pt\n0.756375 0.754023 0.000069 Pt\n0.252171 0.248097 0.505135 Pt\n0.248097 0.252171 0.005135 Pt\n",
"nsites": 40,
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"elements": [
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"Ge",
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"chemical_system": "Ge-Pt-Y",
"density": 8.690568368743987,
"density_atomic": 0.052562540081006914,
"volume": 760.9982306477937,
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"formula_full": "Y6 Ge26 Pt8",
"formula_reduced": "Y3Ge13Pt4",
"formula_anonymous": "A3B4C13",
"energy": -228.19599718,
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"updated_at": "2021-11-28T01:35:32.756000Z",
"spacegroup": 9
},
{
"id": "mp-1542042",
"created_at": "2022-09-04T14:41:53.414192Z",
"structure_string": "Cs1 Hg5 Cl11\n1.0\n6.886990 0.222899 -2.150198\n-3.904282 8.753165 -2.209580\n0.149972 -0.409762 9.826147\nCs Hg Cl\n1 5 11\ndirect\n0.000000 0.000000 0.000000 Cs\n0.660726 0.031554 0.338877 Hg\n0.000000 0.500000 0.500000 Hg\n0.339274 0.968446 0.661123 Hg\n0.339274 0.661123 0.968446 Hg\n0.660726 0.338877 0.031554 Hg\n0.980128 0.833339 0.585509 Cl\n0.686446 0.117107 0.710688 Cl\n0.686446 0.710688 0.117107 Cl\n0.500000 0.000000 0.000000 Cl\n0.313554 0.882893 0.289312 Cl\n0.980128 0.585509 0.833339 Cl\n0.365587 0.630556 0.630556 Cl\n0.634413 0.369444 0.369444 Cl\n0.019872 0.414491 0.166661 Cl\n0.313554 0.289312 0.882893 Cl\n0.019872 0.166661 0.414491 Cl\n",
"nsites": 17,
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"elements": [
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"Hg",
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"chemical_system": "Cl-Cs-Hg",
"density": 4.265700101040478,
"density_atomic": 0.028620788080817156,
"volume": 593.9738609571729,
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"formula_full": "Cs1 Hg5 Cl11",
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"formula_anonymous": "AB5C11",
"energy": -42.78699834,
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"updated_at": "2021-11-28T01:35:34.735000Z",
"spacegroup": 12
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{
"id": "mp-1233218",
"created_at": "2022-09-04T14:41:53.427087Z",
"structure_string": "Sm4 Tm4 Mg1 O12\n1.0\n6.146132 0.000000 0.086153\n0.000000 8.448906 0.000000\n0.076288 0.000000 5.765002\nSm Tm Mg O\n4 4 1 12\ndirect\n0.155209 0.250000 0.936842 Sm\n0.426218 0.750000 0.477198 Sm\n0.558252 0.250000 0.562382 Sm\n0.938348 0.750000 0.028618 Sm\n0.989445 0.999873 0.499857 Tm\n0.989445 0.500127 0.499857 Tm\n0.487439 0.977121 0.992950 Tm\n0.487439 0.522879 0.992950 Tm\n0.735561 0.250000 0.069810 Mg\n0.050071 0.750000 0.637656 O\n0.189547 0.578560 0.190273 O\n0.189547 0.921440 0.190273 O\n0.305246 0.454737 0.672353 O\n0.305246 0.045263 0.672353 O\n0.436946 0.250000 0.197658 O\n0.569827 0.750000 0.844086 O\n0.694131 0.920787 0.294816 O\n0.694131 0.579213 0.294816 O\n0.807709 0.078367 0.829937 O\n0.807709 0.421633 0.829937 O\n0.922116 0.250000 0.347877 O\n",
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"formula_full": "Sm4 Tm4 Mg1 O12",
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{
"id": "mp-1222493",
"created_at": "2022-09-04T14:41:58.689697Z",
"structure_string": "Li5 Y2 Sb4\n1.0\n2.243223 8.110479 0.000000\n-2.243223 8.110479 0.000000\n0.000000 3.732480 6.903870\nLi Y Sb\n5 2 4\ndirect\n0.759207 0.759207 0.223441 Li\n0.257232 0.257232 0.762622 Li\n0.826754 0.826754 0.508011 Li\n0.672530 0.672530 0.992758 Li\n0.175397 0.175397 0.491601 Li\n0.496920 0.496920 0.502355 Y\n0.998906 0.998906 0.000828 Y\n0.622896 0.622896 0.710370 Sb\n0.121125 0.121125 0.213585 Sb\n0.373379 0.373379 0.284257 Sb\n0.872563 0.872563 0.800322 Sb\n",
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"formula_full": "Li5 Y2 Sb4",
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{
"id": "mp-571495",
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"structure_string": "Lu4 B16\n1.0\n7.026870 0.000000 0.000000\n0.000000 7.026870 0.000000\n0.000000 0.000000 3.968213\nLu B\n4 16\ndirect\n0.318253 0.818253 0.000000 Lu\n0.818253 0.681747 0.000000 Lu\n0.681747 0.181747 0.000000 Lu\n0.181747 0.318253 0.000000 Lu\n0.822903 0.961471 0.500000 B\n0.413394 0.086606 0.500000 B\n0.538529 0.677097 0.500000 B\n0.913394 0.413394 0.500000 B\n0.322903 0.538529 0.500000 B\n0.086606 0.586606 0.500000 B\n0.677097 0.461471 0.500000 B\n0.038529 0.822903 0.500000 B\n0.000000 0.000000 0.202389 B\n0.500000 0.500000 0.202389 B\n0.000000 0.000000 0.797611 B\n0.961471 0.177097 0.500000 B\n0.177097 0.038529 0.500000 B\n0.586606 0.913394 0.500000 B\n0.500000 0.500000 0.797611 B\n0.461471 0.322903 0.500000 B\n",
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{
"id": "mp-1226872",
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"structure_string": "Cd4 Mo3 W1 O16\n1.0\n5.240115 0.000000 0.000000\n0.000000 5.240115 0.000000\n0.000000 0.000000 11.506238\nCd Mo W O\n4 3 1 16\ndirect\n0.000000 0.500000 0.749856 Cd\n0.500000 0.000000 0.250144 Cd\n0.500000 0.500000 0.000000 Cd\n0.000000 0.000000 0.500000 Cd\n0.500000 0.000000 0.750053 Mo\n0.000000 0.500000 0.249947 Mo\n0.000000 0.000000 0.000000 Mo\n0.500000 0.500000 0.500000 W\n0.341586 0.244675 0.834898 O\n0.840179 0.743882 0.334959 O\n0.658414 0.755325 0.834898 O\n0.159821 0.256118 0.334959 O\n0.245011 0.158491 0.084764 O\n0.747611 0.660169 0.585662 O\n0.754989 0.841509 0.084764 O\n0.252389 0.339831 0.585662 O\n0.158491 0.754989 0.915236 O\n0.660169 0.252389 0.414338 O\n0.841509 0.245011 0.915236 O\n0.339831 0.747611 0.414338 O\n0.256118 0.840179 0.665041 O\n0.755325 0.341586 0.165102 O\n0.743882 0.159821 0.665041 O\n0.244675 0.658414 0.165102 O\n",
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{
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"created_at": "2022-09-04T14:41:53.451830Z",
"structure_string": "Sr18 Mg72\n1.0\n5.231610 -9.061415 0.000000\n5.231610 9.061415 0.000000\n0.000000 0.000000 27.916522\nSr Mg\n18 72\ndirect\n0.135659 0.864341 0.061597 Sr\n0.864341 0.135659 0.938403 Sr\n0.940353 0.470176 0.250000 Sr\n0.135659 0.271318 0.061597 Sr\n0.470176 0.529824 0.750000 Sr\n0.864341 0.728682 0.938403 Sr\n0.864341 0.728682 0.561597 Sr\n0.529824 0.470176 0.250000 Sr\n0.728682 0.864341 0.061597 Sr\n0.135659 0.271318 0.438403 Sr\n0.271318 0.135659 0.938403 Sr\n0.728682 0.864341 0.438403 Sr\n0.135659 0.864341 0.438403 Sr\n0.529824 0.059647 0.250000 Sr\n0.864341 0.135659 0.561597 Sr\n0.271318 0.135659 0.561597 Sr\n0.470176 0.940353 0.750000 Sr\n0.059647 0.529824 0.750000 Sr\n0.000000 0.000000 0.341551 Mg\n0.832267 0.664534 0.346608 Mg\n0.233873 0.766127 0.945402 Mg\n0.832267 0.664534 0.153392 Mg\n0.647788 0.823894 0.188078 Mg\n0.333333 0.666667 0.851585 Mg\n0.666667 0.333333 0.351585 Mg\n0.176106 0.823894 0.188078 Mg\n0.000000 0.000000 0.658449 Mg\n0.832267 0.167733 0.346608 Mg\n0.766127 0.233873 0.445402 Mg\n0.511518 0.488482 0.881404 Mg\n0.532255 0.766127 0.554598 Mg\n0.823894 0.176106 0.688078 Mg\n0.766127 0.532255 0.054598 Mg\n0.167733 0.335466 0.653392 Mg\n0.167733 0.335466 0.846608 Mg\n0.335466 0.167733 0.153392 Mg\n0.023037 0.511518 0.381404 Mg\n0.176106 0.352212 0.311922 Mg\n0.532255 0.766127 0.945402 Mg\n0.333333 0.666667 0.648415 Mg\n0.333333 0.666667 0.045967 Mg\n0.000000 0.000000 0.841551 Mg\n0.500000 0.000000 0.500000 Mg\n0.901005 0.802010 0.250000 Mg\n0.335466 0.167733 0.346608 Mg\n0.511518 0.023037 0.618596 Mg\n0.766127 0.532255 0.445402 Mg\n0.511518 0.488482 0.618596 Mg\n0.233873 0.766127 0.554598 Mg\n0.666667 0.333333 0.148415 Mg\n0.766127 0.233873 0.054598 Mg\n0.233873 0.467745 0.945402 Mg\n0.352212 0.176106 0.688078 Mg\n0.000000 0.000000 0.158449 Mg\n0.000000 0.500000 0.500000 Mg\n0.802010 0.901005 0.750000 Mg\n0.666667 0.333333 0.954033 Mg\n0.976963 0.488482 0.881404 Mg\n0.467745 0.233873 0.054598 Mg\n0.976963 0.488482 0.618596 Mg\n0.488482 0.976963 0.381404 Mg\n0.167733 0.832267 0.846608 Mg\n0.488482 0.511518 0.118596 Mg\n0.823894 0.176106 0.811922 Mg\n0.823894 0.647788 0.688078 Mg\n0.176106 0.352212 0.188078 Mg\n0.500000 0.500000 0.500000 Mg\n0.664534 0.832267 0.846608 Mg\n0.488482 0.976963 0.118596 Mg\n0.000000 0.500000 0.000000 Mg\n0.500000 0.500000 0.000000 Mg\n0.098995 0.901005 0.750000 Mg\n0.333333 0.666667 0.454033 Mg\n0.664534 0.832267 0.653392 Mg\n0.197990 0.098995 0.250000 Mg\n0.901005 0.098995 0.250000 Mg\n0.023037 0.511518 0.118596 Mg\n0.823894 0.647788 0.811922 Mg\n0.167733 0.832267 0.653392 Mg\n0.832267 0.167733 0.153392 Mg\n0.647788 0.823894 0.311922 Mg\n0.500000 0.000000 0.000000 Mg\n0.098995 0.197990 0.750000 Mg\n0.511518 0.023037 0.881404 Mg\n0.176106 0.823894 0.311922 Mg\n0.666667 0.333333 0.545967 Mg\n0.467745 0.233873 0.445402 Mg\n0.488482 0.511518 0.381404 Mg\n0.352212 0.176106 0.811922 Mg\n0.233873 0.467745 0.554598 Mg\n",
"nsites": 90,
"nelements": 2,
"elements": [
"Sr",
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],
"chemical_system": "Mg-Sr",
"density": 2.08734806738797,
"density_atomic": 0.034003202448789085,
"volume": 2646.8095214133295,
"volume_molar": 17.710510558732558,
"formula_full": "Sr18 Mg72",
"formula_reduced": "SrMg4",
"formula_anonymous": "AB4",
"energy": -140.00573581,
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"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -140.00573581,
"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 2.5777331,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:32.589000Z",
"spacegroup": 194
},
{
"id": "mp-16836",
"created_at": "2022-09-04T14:41:53.455563Z",
"structure_string": "Rb2 Na4 Si34\n1.0\n0.000000 7.409920 7.409920\n7.409920 0.000000 7.409920\n7.409920 7.409920 0.000000\nRb Na Si\n2 4 34\ndirect\n0.750000 0.750000 0.750000 Rb\n0.500000 0.500000 0.500000 Rb\n0.625000 0.125000 0.125000 Na\n0.125000 0.125000 0.625000 Na\n0.125000 0.625000 0.125000 Na\n0.125000 0.125000 0.125000 Na\n0.889882 0.495370 0.119378 Si\n0.889882 0.495370 0.495370 Si\n0.119378 0.495370 0.495370 Si\n0.360118 0.130622 0.754630 Si\n0.754630 0.130622 0.754630 Si\n0.130622 0.754630 0.360118 Si\n0.754630 0.754630 0.360118 Si\n0.130622 0.360118 0.754630 Si\n0.360118 0.754630 0.130622 Si\n0.754630 0.754630 0.130622 Si\n0.754630 0.360118 0.754630 Si\n0.119378 0.495370 0.889882 Si\n0.495370 0.495370 0.889882 Si\n0.495370 0.889882 0.119378 Si\n0.495370 0.119378 0.889882 Si\n0.889882 0.119378 0.495370 Si\n0.495370 0.119378 0.495370 Si\n0.360118 0.754630 0.754630 Si\n0.130622 0.754630 0.754630 Si\n0.754630 0.360118 0.130622 Si\n0.907569 0.277294 0.907569 Si\n0.342431 0.342431 0.972706 Si\n0.972706 0.342431 0.342431 Si\n0.342431 0.342431 0.342431 Si\n0.277294 0.907569 0.907569 Si\n0.907569 0.907569 0.907569 Si\n0.907569 0.907569 0.277294 Si\n0.342431 0.972706 0.342431 Si\n0.000000 0.000000 0.000000 Si\n0.250000 0.250000 0.250000 Si\n0.119378 0.889882 0.495370 Si\n0.495370 0.495370 0.119378 Si\n0.754630 0.130622 0.360118 Si\n0.495370 0.889882 0.495370 Si\n",
"nsites": 40,
"nelements": 3,
"elements": [
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],
"chemical_system": "Na-Rb-Si",
"density": 2.48516433281663,
"density_atomic": 0.04915746039870313,
"volume": 813.7116863965429,
"volume_molar": 12.250715783842397,
"formula_full": "Rb2 Na4 Si34",
"formula_reduced": "RbNa2Si17",
"formula_anonymous": "AB2C17",
"energy": -190.8319983,
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"updated_at": "2021-11-28T01:35:31.258000Z",
"spacegroup": 227
},
{
"id": "mp-1222136",
"created_at": "2022-09-04T14:41:53.459515Z",
"structure_string": "Mg2 Te1 Se1\n1.0\n-3.128803 -3.128803 0.000000\n0.000000 3.128803 -3.128803\n3.133683 -6.262486 -3.133683\nMg Te Se\n2 1 1\ndirect\n0.005417 0.994583 0.983750 Mg\n0.494096 0.505904 0.517712 Mg\n0.876266 0.123734 0.371201 Te\n0.374221 0.625779 0.877338 Se\n",
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"elements": [
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"Te",
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],
"chemical_system": "Mg-Se-Te",
"density": 3.454429479005771,
"density_atomic": 0.03261051154172562,
"volume": 122.65983607408128,
"volume_molar": 18.466869960916082,
"formula_full": "Mg2 Te1 Se1",
"formula_reduced": "Mg2TeSe",
"formula_anonymous": "ABC2",
"energy": -14.88278127,
"energy_per_atom": -3.7206953175,
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"total_magnetization": 5.97e-05,
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"updated_at": "2021-11-28T01:35:33.165000Z",
"spacegroup": 160
}
]
}