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{
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{
"id": "mp-1228594",
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"structure_string": "Ba6 Co6 O16 F1\n1.0\n2.873710 -5.042897 0.000000\n2.873710 5.042897 0.000000\n0.000000 0.000000 14.436981\nBa Co O F\n6 6 16 1\ndirect\n0.000495 0.999505 0.500000 Ba\n0.682282 0.317718 0.000000 Ba\n0.338242 0.661758 0.647087 Ba\n0.338242 0.661758 0.352913 Ba\n0.001164 0.998836 0.812213 Ba\n0.001164 0.998836 0.187787 Ba\n0.673492 0.326508 0.755840 Co\n0.673492 0.326508 0.244160 Co\n0.325794 0.674206 0.881517 Co\n0.325794 0.674206 0.118483 Co\n0.673955 0.326045 0.585257 Co\n0.673955 0.326045 0.414743 Co\n0.829864 0.170136 0.656474 O\n0.382985 0.180112 0.668638 O\n0.819888 0.617015 0.668638 O\n0.829864 0.170136 0.343526 O\n0.382985 0.180112 0.331362 O\n0.819888 0.617015 0.331362 O\n0.987677 0.485564 0.834112 O\n0.514436 0.012323 0.834112 O\n0.495159 0.504841 0.850800 O\n0.987677 0.485564 0.165888 O\n0.514436 0.012323 0.165888 O\n0.495159 0.504841 0.149200 O\n0.516304 0.032265 0.500000 O\n0.523606 0.476394 0.500000 O\n0.967735 0.483696 0.500000 O\n0.258424 0.741576 0.000000 O\n0.947817 0.052183 0.000000 F\n",
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},
{
"id": "mp-560667",
"created_at": "2022-09-04T14:47:32.147892Z",
"structure_string": "Cs8 Li8 P16 O48\n1.0\n0.000000 9.655763 9.874510\n6.715968 0.000000 9.874510\n6.715968 9.655763 0.000000\nCs Li P O\n8 8 16 48\ndirect\n0.373447 0.091047 0.875278 Cs\n0.374722 0.589772 0.876553 Cs\n0.876687 0.379797 0.119098 Cs\n0.660228 0.875278 0.091047 Cs\n0.624418 0.119098 0.379797 Cs\n0.158953 0.876553 0.589772 Cs\n0.870203 0.373313 0.625582 Cs\n0.130902 0.625582 0.373313 Cs\n0.917830 0.609179 0.787050 Li\n0.685941 0.787050 0.609179 Li\n0.640821 0.332170 0.564059 Li\n0.955157 0.858030 0.084180 Li\n0.165820 0.147367 0.294843 Li\n0.462950 0.564059 0.332170 Li\n0.391970 0.294843 0.147367 Li\n0.102633 0.084180 0.858030 Li\n0.416358 0.900140 0.602821 P\n0.170330 0.323744 0.668618 P\n0.311317 0.135897 0.427216 P\n0.114103 0.938683 0.124430 P\n0.331078 0.441493 0.627265 P\n0.622735 0.649836 0.918922 P\n0.349860 0.833642 0.169320 P\n0.837309 0.668618 0.323744 P\n0.581382 0.412691 0.079670 P\n0.647179 0.169320 0.833642 P\n0.822784 0.124430 0.938683 P\n0.600164 0.627265 0.441493 P\n0.926256 0.079670 0.412691 P\n0.808507 0.918922 0.649836 P\n0.080680 0.602821 0.900140 P\n0.125570 0.427216 0.135897 P\n0.273844 0.867996 0.085218 O\n0.028084 0.960536 0.291845 O\n0.974388 0.583910 0.918797 O\n0.482713 0.739775 0.570653 O\n0.958155 0.530465 0.221916 O\n0.176263 0.175636 0.449288 O\n0.151602 0.284488 0.144452 O\n0.705332 0.683776 0.337228 O\n0.912772 0.976336 0.544668 O\n0.668984 0.489917 0.499455 O\n0.679347 0.043141 0.767287 O\n0.789306 0.179299 0.418158 O\n0.456985 0.406608 0.133377 O\n0.510225 0.767287 0.043141 O\n0.750545 0.908356 0.581016 O\n0.289464 0.221916 0.530465 O\n0.041160 0.739202 0.934795 O\n0.341644 0.499455 0.489917 O\n0.456045 0.365517 0.642920 O\n0.003030 0.133377 0.406608 O\n0.831842 0.636763 0.460694 O\n0.843392 0.793015 0.246970 O\n0.206859 0.570653 0.739775 O\n0.719535 0.291845 0.960536 O\n0.510798 0.208840 0.965157 O\n0.419458 0.144452 0.284488 O\n0.164782 0.477058 0.976156 O\n0.760083 0.581016 0.908356 O\n0.284843 0.934795 0.739202 O\n0.522906 0.918797 0.583910 O\n0.800712 0.051187 0.073737 O\n0.273664 0.337228 0.683776 O\n0.613237 0.418158 0.179299 O\n0.666090 0.275612 0.727094 O\n0.074364 0.073737 0.051187 O\n0.331203 0.727094 0.275612 O\n0.772942 0.085218 0.867996 O\n0.535518 0.642920 0.365517 O\n0.382004 0.976156 0.477058 O\n0.884483 0.793955 0.714482 O\n0.965512 0.098398 0.830542 O\n0.198813 0.449288 0.175636 O\n0.105548 0.830542 0.098398 O\n0.116623 0.246970 0.793015 O\n0.315205 0.965157 0.208840 O\n0.607080 0.714482 0.793955 O\n0.070701 0.460694 0.636763 O\n0.566224 0.544668 0.976336 O\n",
"nsites": 80,
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"elements": [
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],
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"density": 3.0889364760377394,
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"volume": 1280.680406801367,
"volume_molar": 9.640547097914867,
"formula_full": "Cs8 Li8 P16 O48",
"formula_reduced": "CsLi(PO3)2",
"formula_anonymous": "ABC2D6",
"energy": -563.05811814,
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"spacegroup": 43
},
{
"id": "mp-1220897",
"created_at": "2022-09-04T14:47:39.074328Z",
"structure_string": "Na2 Sr2 Mg4 F14\n1.0\n-3.682517 3.809078 5.252295\n3.682517 -3.809078 5.252295\n3.682517 3.809078 -5.252295\nNa Sr Mg F\n2 2 4 14\ndirect\n0.000000 0.000000 0.500000 Na\n0.000000 0.500000 0.000000 Na\n0.000000 0.000000 0.000000 Sr\n0.500000 0.000000 0.500000 Sr\n0.500000 0.500000 0.500000 Mg\n0.500000 0.000000 0.000000 Mg\n0.500000 0.500000 0.000000 Mg\n0.000000 0.500000 0.500000 Mg\n0.117889 0.867889 0.250000 F\n0.882111 0.132111 0.750000 F\n0.421720 0.171720 0.250000 F\n0.818624 0.568624 0.250000 F\n0.433057 0.579237 0.258972 F\n0.820265 0.174085 0.241028 F\n0.433057 0.174085 0.853820 F\n0.820265 0.579237 0.646180 F\n0.578280 0.828280 0.750000 F\n0.181376 0.431376 0.750000 F\n0.566943 0.420763 0.741028 F\n0.179735 0.825915 0.758972 F\n0.566943 0.825915 0.146180 F\n0.179735 0.420763 0.353820 F\n",
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"density": 3.293050159697831,
"density_atomic": 0.07465329007852213,
"volume": 294.695652085258,
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"formula_full": "Na2 Sr2 Mg4 F14",
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{
"id": "mp-758655",
"created_at": "2022-09-04T14:47:30.798440Z",
"structure_string": "H32 C8 Br4 N4\n1.0\n2.780798 7.076626 0.000000\n-2.780798 7.076626 0.000000\n0.000000 0.717815 13.612971\nH C Br N\n32 8 4 4\ndirect\n0.912164 0.084618 0.140538 H\n0.084618 0.912164 0.640538 H\n0.237109 0.630827 0.070629 H\n0.625323 0.205796 0.200266 H\n0.661886 0.178093 0.068905 H\n0.630827 0.237109 0.570629 H\n0.205796 0.625323 0.700266 H\n0.178093 0.661886 0.568905 H\n0.979826 0.741737 0.215713 H\n0.984409 0.735901 0.996499 H\n0.741737 0.979826 0.715713 H\n0.735901 0.984409 0.496499 H\n0.154907 0.461508 0.077625 H\n0.744722 0.829968 0.148067 H\n0.461508 0.154907 0.577625 H\n0.829968 0.744722 0.648067 H\n0.170032 0.255278 0.351933 H\n0.538492 0.845093 0.422375 H\n0.255278 0.170032 0.851933 H\n0.845093 0.538492 0.922375 H\n0.264099 0.015591 0.503501 H\n0.258263 0.020174 0.284287 H\n0.015591 0.264099 0.003501 H\n0.020174 0.258263 0.784287 H\n0.821907 0.338114 0.431095 H\n0.794204 0.374677 0.299734 H\n0.369173 0.762891 0.429371 H\n0.338114 0.821907 0.931095 H\n0.374677 0.794204 0.799734 H\n0.762891 0.369173 0.929371 H\n0.915382 0.087836 0.359462 H\n0.087836 0.915382 0.859462 H\n0.763125 0.092023 0.138671 C\n0.092023 0.763125 0.638671 C\n0.079354 0.651272 0.067437 C\n0.651272 0.079354 0.567437 C\n0.348728 0.920646 0.432563 C\n0.920646 0.348728 0.932563 C\n0.907977 0.236875 0.361329 C\n0.236875 0.907977 0.861329 C\n0.193650 0.536076 0.359786 Br\n0.536076 0.193650 0.859786 Br\n0.463924 0.806350 0.140214 Br\n0.806350 0.463924 0.640214 Br\n0.887571 0.824090 0.147583 N\n0.824090 0.887571 0.647583 N\n0.175910 0.112429 0.352417 N\n0.112429 0.175910 0.852417 N\n",
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{
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"created_at": "2022-09-04T14:47:39.195179Z",
"structure_string": "Mg1 Ti4 Cu3 O12\n1.0\n6.056392 0.008450 -2.139760\n-3.040720 5.316913 -2.125044\n0.001412 -0.008450 6.423276\nMg Ti Cu O\n1 4 3 12\ndirect\n0.945440 0.873802 0.928360 Mg\n0.999787 0.976144 0.483758 Ti\n0.987803 0.455576 0.984259 Ti\n0.471317 0.455576 0.467773 Ti\n0.492387 0.976144 0.976357 Ti\n0.500018 0.487248 0.987230 Cu\n0.994059 0.490328 0.496269 Cu\n0.494356 0.979521 0.485165 Cu\n0.817879 0.296953 0.123167 O\n0.170755 0.692583 0.869946 O\n0.822637 0.692583 0.521829 O\n0.306435 0.472897 0.166463 O\n0.477782 0.162965 0.294517 O\n0.119210 0.809478 0.287344 O\n0.699370 0.861443 0.162072 O\n0.522136 0.809478 0.690268 O\n0.173786 0.296953 0.479071 O\n0.696252 0.506563 0.810310 O\n0.868448 0.162965 0.685182 O\n0.304726 0.113716 0.808989 O\n",
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{
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"structure_string": "Gd3 Mn3 Ga2 Si1\n1.0\n0.000000 0.000000 -4.154775\n-7.070913 -0.003971 0.000000\n-3.531999 6.107532 0.000000\nGd Mn Ga Si\n3 3 2 1\ndirect\n0.500000 0.577174 0.416665 Gd\n0.500000 0.417579 0.005152 Gd\n0.500000 0.005857 0.577240 Gd\n0.000000 0.229639 0.757920 Mn\n0.000000 0.763389 0.009981 Mn\n0.000000 0.005751 0.233568 Mn\n0.500000 0.000696 0.000012 Ga\n0.000000 0.665906 0.667187 Ga\n0.000000 0.333910 0.332375 Si\n",
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"formula_full": "Gd3 Mn3 Ga2 Si1",
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"energy": -84.05641112,
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{
"id": "mp-1272971",
"created_at": "2022-09-04T14:47:28.450396Z",
"structure_string": "Sr8 Zr4 V4 O24\n1.0\n-0.014133 5.689206 -0.014935\n2.861789 -2.862314 4.080968\n17.092588 -0.020411 -8.123382\nSr Zr V O\n8 4 4 24\ndirect\n0.314822 0.621685 0.063339 Sr\n0.554331 0.130715 0.310694 Sr\n0.811815 0.627041 0.562382 Sr\n0.075628 0.116461 0.811921 Sr\n0.933443 0.882198 0.187033 Sr\n0.176267 0.383344 0.437720 Sr\n0.437264 0.868784 0.687973 Sr\n0.697734 0.370246 0.938690 Sr\n0.623502 0.251474 0.124880 Zr\n0.866063 0.756175 0.375769 Zr\n0.125567 0.248570 0.624766 Zr\n0.385284 0.743990 0.874573 Zr\n0.496003 0.003833 0.499897 V\n0.753480 0.493475 0.749995 V\n0.006568 0.999371 0.999557 V\n0.244329 0.503472 0.250489 V\n0.778824 0.611430 0.050003 O\n0.016000 0.116454 0.301105 O\n0.307425 0.617176 0.552182 O\n0.563777 0.107418 0.799987 O\n0.468237 0.889178 0.199437 O\n0.682300 0.389787 0.449178 O\n0.944548 0.880947 0.697755 O\n0.237835 0.387372 0.950298 O\n0.961259 0.443972 0.186912 O\n0.168487 0.927561 0.443478 O\n0.436270 0.416852 0.693458 O\n0.739668 0.942043 0.934831 O\n0.279845 0.054350 0.065119 O\n0.519758 0.562003 0.312552 O\n0.817027 0.082959 0.555469 O\n0.076257 0.568906 0.808637 O\n0.832837 0.119746 0.066150 O\n0.071299 0.623966 0.318408 O\n0.347962 0.105870 0.572593 O\n0.614855 0.602034 0.821518 O\n0.408318 0.379763 0.182503 O\n0.629677 0.894141 0.427632 O\n0.906303 0.392795 0.678095 O\n0.189130 0.882448 0.933026 O\n",
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{
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