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{
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"structure_string": "Na6 Dy2 Br12\n1.0\n7.690819 0.000000 0.000000\n-0.000000 5.899496 3.937981\n0.000000 -0.165637 12.743732\nNa Dy Br\n6 2 12\ndirect\n0.500000 0.500000 -0.000000 Na\n0.000000 0.500000 0.500000 Na\n0.096943 0.705092 0.755990 Na\n0.903057 0.294908 0.244010 Na\n0.596943 0.294907 0.744010 Na\n0.403057 0.705093 0.255990 Na\n0.500000 -0.000000 0.500000 Dy\n0.000000 0.000000 0.000000 Dy\n0.678080 0.394114 0.428497 Br\n0.321920 0.605886 0.571503 Br\n0.057311 0.908208 0.241910 Br\n0.942689 0.091792 0.758090 Br\n0.557311 0.091792 0.258090 Br\n0.187910 0.241615 0.423060 Br\n0.687910 0.758385 0.076940 Br\n0.312090 0.241615 0.923060 Br\n0.821920 0.394114 0.928497 Br\n0.812090 0.758385 0.576940 Br\n0.442689 0.908208 0.741910 Br\n0.178080 0.605886 0.071503 Br\n",
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"structure_string": "Sr2 Ni2 F8\n1.0\n7.413553 0.038507 0.000000\n-6.337936 3.846143 0.000000\n0.000000 0.000000 5.609420\nSr Ni F\n2 2 8\ndirect\n0.652962 0.347038 0.125005 Sr\n0.347038 0.652962 0.625005 Sr\n0.912454 0.087547 0.177519 Ni\n0.087545 0.912454 0.677519 Ni\n0.834890 0.165111 0.887849 F\n0.165109 0.834890 0.387849 F\n0.964149 0.035852 0.518974 F\n0.035850 0.964148 0.018974 F\n0.419179 0.580820 0.198774 F\n0.580820 0.419180 0.698774 F\n0.794919 0.205082 0.375778 F\n0.205080 0.794918 0.875778 F\n",
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"updated_at": "2022-09-04T14:38:46.842837Z",
"structure_string": "Y16 Mg4 Rh4\n1.0\n8.380235 0.000000 4.838331\n2.793412 7.900961 4.838331\n-0.000000 -0.000000 9.676662\nY Mg Rh\n16 4 4\ndirect\n0.596937 0.596937 0.596937 Y\n0.185175 0.185175 0.814825 Y\n0.814824 0.814825 0.185175 Y\n0.185175 0.814825 0.185175 Y\n0.814824 0.185175 0.814825 Y\n0.185175 0.814825 0.814825 Y\n0.062120 0.062120 0.437880 Y\n0.437880 0.437880 0.062120 Y\n0.814824 0.185175 0.185175 Y\n0.437880 0.062120 0.437880 Y\n0.437880 0.062120 0.062120 Y\n0.062119 0.437880 0.437880 Y\n0.209189 0.596937 0.596937 Y\n0.596937 0.209189 0.596937 Y\n0.596937 0.596937 0.209189 Y\n0.062119 0.437880 0.062120 Y\n0.829738 0.829739 0.829739 Mg\n0.829738 0.829739 0.510782 Mg\n0.829738 0.510782 0.829739 Mg\n0.510782 0.829739 0.829739 Mg\n0.391636 0.825091 0.391637 Rh\n0.391636 0.391636 0.391637 Rh\n0.391636 0.391636 0.825091 Rh\n0.825091 0.391636 0.391637 Rh\n",
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"structure_string": "Li1 Fe1 As2 O7\n1.0\n4.766116 -0.010489 -0.738180\n-1.011159 5.147750 -1.134507\n-0.015573 0.004048 5.367379\nLi Fe As O\n1 1 2 7\ndirect\n0.000001 0.252463 0.747542 Li\n-0.000001 0.874417 0.125583 Fe\n0.592029 0.320100 0.245009 As\n0.407971 0.754988 0.679901 As\n0.500001 0.452835 0.547164 O\n0.274225 0.162650 0.042810 O\n0.167554 0.640566 0.852468 O\n0.832449 0.147533 0.359434 O\n0.725776 0.957186 0.837350 O\n0.739967 0.558450 0.115070 O\n0.260034 0.884931 0.441548 O\n",
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"created_at": "2022-09-04T14:38:46.696082Z",
"updated_at": "2022-09-04T14:38:46.696105Z",
"structure_string": "Zr6 Ga16 Ir7\n1.0\n7.615474 -0.000000 4.396796\n2.538491 7.179938 4.396796\n0.000000 -0.000000 8.793592\nZr Ga Ir\n6 16 7\ndirect\n0.695880 0.695881 0.304120 Zr\n0.304119 0.695881 0.304120 Zr\n0.695880 0.304119 0.304120 Zr\n0.304119 0.304119 0.695881 Zr\n0.695880 0.304119 0.695881 Zr\n0.304119 0.695881 0.695881 Zr\n0.345787 0.345787 0.345787 Ga\n0.962640 0.345787 0.345788 Ga\n0.345786 0.962640 0.345788 Ga\n0.345787 0.345787 0.962640 Ga\n0.654213 0.654213 0.654214 Ga\n0.037360 0.654213 0.654213 Ga\n0.654213 0.037360 0.654213 Ga\n0.654213 0.654213 0.037361 Ga\n0.632562 0.122480 0.122480 Ga\n0.122479 0.632562 0.122480 Ga\n0.122479 0.122480 0.632562 Ga\n0.877520 0.877521 0.877521 Ga\n0.367437 0.877521 0.877521 Ga\n0.877520 0.367438 0.877521 Ga\n0.877520 0.877521 0.367439 Ga\n0.122479 0.122480 0.122480 Ga\n-0.000000 0.500000 0.000000 Ir\n0.000000 0.000000 0.000000 Ir\n0.000000 0.000000 0.500000 Ir\n0.500000 0.000000 0.500000 Ir\n-0.000000 0.500000 0.500000 Ir\n0.500000 0.500000 0.000001 Ir\n0.500000 0.000000 0.000000 Ir\n",
"nsites": 29,
"nelements": 3,
"elements": [
"Zr",
"Ga",
"Ir"
],
"chemical_system": "Ga-Ir-Zr",
"density": 10.389752622453653,
"density_atomic": 0.060313433497158626,
"volume": 480.8215735449084,
"volume_molar": 9.984742056317693,
"formula_full": "Zr6 Ga16 Ir7",
"formula_reduced": "Zr6Ga16Ir7",
"formula_anonymous": "A6B7C16",
"energy_above_hull": 2.249113168965517,
"spacegroup": 225
}
]
}