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"structure_string": "Al2 Si2 Te6\n1.0\n3.465173 -6.001856 0.000000\n3.465173 6.001856 0.000000\n0.000000 0.000000 7.156463\nAl Si Te\n2 2 6\ndirect\n0.333332 0.666667 0.499965 Al\n0.666667 0.333332 0.500034 Al\n-0.000000 -0.000000 0.661176 Si\n-0.000000 -0.000000 0.338824 Si\n0.355257 0.355236 0.249612 Te\n-0.000021 0.644743 0.249612 Te\n0.644763 0.000020 0.249612 Te\n0.000020 0.355257 0.750388 Te\n0.644742 0.644763 0.750388 Te\n0.355237 -0.000021 0.750388 Te\n",
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{
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"structure_string": "Y4 Br6\n1.0\n7.303120 -0.065269 4.182705\n6.291423 3.709154 4.182705\n-0.260620 -0.069857 10.663500\nY Br\n4 6\ndirect\n0.919137 0.919134 0.451650 Y\n0.080864 0.080863 0.548350 Y\n0.634042 0.634041 0.212974 Y\n0.365959 0.365957 0.787025 Y\n0.840953 0.840951 0.011971 Br\n0.159049 0.159047 0.988029 Br\n0.725910 0.725908 0.381620 Br\n0.274092 0.274090 0.618379 Br\n0.453258 0.453257 0.229667 Br\n0.546743 0.546741 0.770332 Br\n",
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"created_at": "2022-09-04T14:37:07.595449Z",
"updated_at": "2022-09-04T14:37:07.595461Z",
"structure_string": "Sm4 H8 Cl4 O8\n1.0\n12.623191 0.000000 0.000000\n0.000000 3.757408 -0.000000\n0.000000 0.000000 6.274762\nSm H Cl O\n4 8 4 8\ndirect\n0.060847 0.750000 0.248226 Sm\n0.439153 0.250000 0.748226 Sm\n0.560847 0.750000 0.251774 Sm\n0.939153 0.250000 0.751774 Sm\n0.845141 0.750000 0.057035 H\n0.654859 0.250000 0.557035 H\n0.616669 0.750000 0.799845 H\n0.883331 0.250000 0.299845 H\n0.345141 0.750000 0.442964 H\n0.154859 0.250000 0.942964 H\n0.116669 0.750000 0.700154 H\n0.383331 0.250000 0.200155 H\n0.220507 0.250000 0.408350 Cl\n0.279493 0.750000 0.908350 Cl\n0.720507 0.250000 0.091649 Cl\n0.779493 0.750000 0.591649 Cl\n0.917445 0.750000 -0.000331 O\n0.046142 0.750000 0.633595 O\n0.082555 0.250000 0.000331 O\n0.417445 0.750000 0.500331 O\n0.453858 0.250000 0.133595 O\n0.546142 0.750000 0.866404 O\n0.582555 0.250000 0.499668 O\n0.953858 0.250000 0.366405 O\n",
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"structure_string": "B4 C6 N12\n1.0\n4.210936 -2.431185 -4.844725\n-4.210936 -2.431185 -4.844725\n0.000000 4.862369 -4.844725\nB C N\n4 6 12\ndirect\n0.393729 0.393729 0.393730 B\n0.606271 0.606271 0.606272 B\n0.106271 0.106271 0.106271 B\n0.893729 0.893729 0.893731 B\n0.320069 0.750000 0.179932 C\n0.679931 0.250000 0.820070 C\n0.250000 0.820070 0.679932 C\n0.820069 0.679931 0.250002 C\n0.179931 0.320070 0.750001 C\n0.750000 0.179931 0.320070 C\n0.110588 0.271770 0.931988 N\n0.431987 0.771770 0.610590 N\n0.228230 0.389412 0.568014 N\n0.568013 0.228230 0.389413 N\n0.271769 0.931987 0.110589 N\n0.610588 0.431987 0.771771 N\n0.931987 0.110588 0.271771 N\n0.771770 0.610588 0.431988 N\n0.068013 0.889412 0.728232 N\n0.889412 0.728230 0.068015 N\n0.389412 0.568013 0.228231 N\n0.728231 0.068013 0.889413 N\n",
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{
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"structure_string": "Sc2 Zn2 Mo6 O16\n1.0\n2.912908 -5.045305 0.000000\n2.912908 5.045305 -0.000000\n0.000000 0.000000 10.124411\nSc Zn Mo O\n2 2 6 16\ndirect\n0.666667 0.333333 0.986169 Sc\n0.333333 0.666667 0.486169 Sc\n0.666667 0.333333 0.547208 Zn\n0.333333 0.666667 0.047208 Zn\n0.855665 0.711330 0.248972 Mo\n0.144336 0.855665 0.748972 Mo\n0.711330 0.855665 0.748972 Mo\n0.144336 0.288671 0.748972 Mo\n0.288671 0.144336 0.248972 Mo\n0.855665 0.144336 0.248972 Mo\n0.489453 0.510547 0.633788 O\n0.666667 0.333333 0.352452 O\n0.333333 0.666667 0.852452 O\n0.000000 0.000000 0.108492 O\n0.000000 0.000000 0.608492 O\n0.510547 0.489453 0.133788 O\n0.021093 0.510547 0.633788 O\n0.165015 0.834986 0.371399 O\n0.165015 0.330030 0.371399 O\n0.330030 0.165015 0.871399 O\n0.834986 0.165015 0.871399 O\n0.489454 0.978907 0.633788 O\n0.669971 0.834986 0.371399 O\n0.834986 0.669971 0.871399 O\n0.510547 0.021093 0.133788 O\n0.978907 0.489454 0.133788 O\n",
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"volume_molar": 4.843306595304361,
"formula_full": "Mg3 P2 H16 O16",
"formula_reduced": "Mg3P2(HO)16",
"formula_anonymous": "A2B3C16D16",
"energy_above_hull": 2.864389301351351,
"spacegroup": 12
}
]
}