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"structure_string": "Er4 Ru4 O14\n1.0\n6.193064 -0.000000 3.575567\n2.064355 5.838877 3.575567\n-0.000000 0.000000 7.151135\nEr Ru O\n4 4 14\ndirect\n0.499999 0.500000 0.500000 Er\n-0.000000 0.500000 0.500000 Er\n0.500000 0.000000 0.500000 Er\n0.499999 0.500000 0.000001 Er\n0.000000 0.000000 0.000000 Ru\n0.000000 0.000000 0.500000 Ru\n0.500000 0.000000 0.000000 Ru\n-0.000000 0.500000 0.000000 Ru\n0.086370 0.663630 0.086371 O\n0.663629 0.086371 0.663629 O\n0.663629 0.086371 0.086371 O\n0.624999 0.625000 0.625000 O\n0.913628 0.336371 0.336371 O\n0.336370 0.913630 0.336371 O\n0.336370 0.336371 0.913629 O\n0.913628 0.913630 0.336372 O\n0.913628 0.336371 0.913630 O\n0.086370 0.663630 0.663629 O\n0.336370 0.913630 0.913630 O\n0.374999 0.375000 0.375000 O\n0.663628 0.663630 0.086371 O\n0.086370 0.086371 0.663629 O\n",
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"structure_string": "Sr6 Zn2 Pt2 O12\n1.0\n6.732853 0.026546 -0.189587\n-0.195747 6.730060 -0.189587\n0.025685 0.026546 6.735473\nSr Zn Pt O\n6 2 2 12\ndirect\n0.885634 0.250001 0.614365 Sr\n0.385634 0.114366 0.749999 Sr\n0.749999 0.385635 0.114365 Sr\n0.114365 0.750000 0.385634 Sr\n0.614365 0.885635 0.249999 Sr\n0.249999 0.614366 0.885634 Sr\n0.749999 0.750001 0.749999 Zn\n0.250000 0.250000 0.250000 Zn\n0.499999 0.500001 0.499999 Pt\n0.000000 0.000000 0.000000 Pt\n0.960074 0.093038 0.287388 O\n0.593036 0.460076 0.787388 O\n0.212611 0.406963 0.539924 O\n0.539924 0.212612 0.406962 O\n0.406962 0.539925 0.212611 O\n0.906962 0.712612 0.039924 O\n0.039924 0.906963 0.712610 O\n0.712610 0.039926 0.906962 O\n0.787388 0.593038 0.460074 O\n0.460074 0.787389 0.593036 O\n0.287388 0.960075 0.093037 O\n0.093036 0.287389 0.960074 O\n",
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{
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"structure_string": "Cu2 H12 N4 Cl4\n1.0\n0.000000 -0.000000 -5.771194\n3.810615 -5.387542 0.000000\n-3.810615 -5.387542 0.000000\nCu H N Cl\n2 12 4 4\ndirect\n0.750000 0.110075 0.110075 Cu\n0.250000 0.889924 0.889924 Cu\n0.894343 0.463082 0.841263 H\n0.605656 0.463082 0.841263 H\n0.750000 0.323346 0.713863 H\n0.394342 0.158737 0.536918 H\n0.105657 0.158737 0.536918 H\n0.250000 0.286136 0.676654 H\n0.605656 0.841263 0.463082 H\n0.750000 0.713863 0.323346 H\n0.250000 0.676654 0.286136 H\n0.394342 0.536918 0.158737 H\n0.105657 0.536918 0.158737 H\n0.894343 0.841263 0.463082 H\n0.250000 0.631313 0.150878 N\n0.750000 0.849122 0.368688 N\n0.250000 0.150878 0.631313 N\n0.750000 0.368688 0.849122 N\n0.250000 0.664898 0.664898 Cl\n0.250000 0.111926 0.111926 Cl\n0.750000 0.335103 0.335103 Cl\n0.750000 0.888073 0.888073 Cl\n",
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"created_at": "2022-09-04T14:36:00.999254Z",
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"structure_string": "Sr2 Cu4 B4 O12\n1.0\n-4.549020 4.549020 3.318106\n4.549020 -4.549020 3.318106\n4.549020 4.549020 -3.318106\nSr Cu B O\n2 4 4 12\ndirect\n0.500000 0.000000 0.500000 Sr\n0.000000 0.500000 0.500000 Sr\n0.852584 0.852584 0.228176 Cu\n0.624407 0.624407 0.771824 Cu\n0.147417 0.375593 0.000000 Cu\n0.375593 0.147417 0.000000 Cu\n0.950028 0.542074 0.000000 B\n0.457927 0.457927 0.407954 B\n0.542074 0.950028 0.000000 B\n0.049973 0.049973 0.592046 B\n0.830833 0.634476 0.000000 O\n0.634476 0.830833 0.000000 O\n0.169168 0.169168 0.803643 O\n0.923976 0.398867 0.818738 O\n0.580129 0.105239 0.181262 O\n0.601134 0.419872 0.525110 O\n0.894762 0.076024 0.474890 O\n0.076024 0.894762 0.474890 O\n0.419872 0.601134 0.525110 O\n0.398867 0.923976 0.818738 O\n0.105239 0.580129 0.181262 O\n0.365525 0.365525 0.196357 O\n",
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{
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"structure_string": "Sr2 Cu4 B4 O12\n1.0\n-4.551054 4.551054 3.314955\n4.551054 -4.551054 3.314955\n4.551054 4.551054 -3.314955\nSr Cu B O\n2 4 4 12\ndirect\n0.749999 0.749999 0.000000 Sr\n0.250000 0.250000 0.000000 Sr\n0.614050 0.885948 0.500000 Cu\n0.385949 0.114051 0.500000 Cu\n0.885948 0.385949 0.271897 Cu\n0.114051 0.614050 0.728102 Cu\n0.703973 0.203973 0.907946 B\n0.203973 0.296026 0.500000 B\n0.296026 0.796026 0.092053 B\n0.796026 0.703973 0.500000 B\n0.598030 0.098031 0.696061 O\n0.401969 0.901968 0.303938 O\n0.901968 0.598030 0.500000 O\n0.672006 0.353214 0.025221 O\n0.327993 0.646785 0.974779 O\n0.353214 0.327993 0.681207 O\n0.646785 0.672006 0.318792 O\n0.827992 0.853214 0.681207 O\n0.172007 0.146785 0.318792 O\n0.146785 0.827992 0.974779 O\n0.853214 0.172007 0.025221 O\n0.098031 0.401969 0.500000 O\n",
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"structure_string": "Sr6 Cu2 Ir2 O12\n1.0\n6.742267 0.043354 -0.133473\n-0.140490 6.759185 -0.251228\n0.041571 0.046502 6.765024\nSr Cu Ir O\n6 2 2 12\ndirect\n0.750000 0.603280 0.396719 Sr\n0.250000 0.396719 0.603280 Sr\n0.618970 0.743139 0.890333 Sr\n0.881031 0.109665 0.256860 Sr\n0.381030 0.256860 0.109666 Sr\n0.118970 0.890333 0.743139 Sr\n0.250000 0.803682 0.196317 Cu\n0.750000 0.196316 0.803682 Cu\n0.000000 0.500000 -0.000000 Ir\n0.500000 -0.000000 0.500000 Ir\n0.073344 0.432617 0.280191 O\n0.426656 0.719807 0.567382 O\n0.717227 0.399860 0.035311 O\n0.782773 0.964688 0.600139 O\n0.282773 0.600138 0.964689 O\n0.539266 0.902319 0.216233 O\n0.039266 0.216232 0.902319 O\n0.460734 0.097680 0.783767 O\n0.960734 0.783766 0.097680 O\n0.573345 0.280191 0.432618 O\n0.217227 0.035310 0.399861 O\n0.926656 0.567381 0.719808 O\n",
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"structure_string": "Ba2 H8 O12\n1.0\n3.822994 4.784301 -0.446448\n-3.822994 4.784301 0.446448\n-0.029141 0.000000 6.489607\nBa H O\n2 8 12\ndirect\n0.810674 0.810674 0.750000 Ba\n0.172421 0.172421 0.250000 Ba\n0.405640 0.434562 -0.049734 H\n0.349090 0.664592 0.042500 H\n0.434562 0.405640 0.549734 H\n0.664592 0.349090 0.457500 H\n0.023890 0.328484 0.694245 H\n0.328484 0.023890 0.805756 H\n0.952326 0.664013 0.292067 H\n0.664013 0.952326 0.207933 H\n0.431583 0.079574 0.911117 O\n0.079574 0.431583 0.588884 O\n0.389868 0.778502 0.560366 O\n0.778502 0.389868 0.939635 O\n0.534175 0.284033 0.490371 O\n0.974034 0.806933 0.202830 O\n0.212398 0.912094 0.635928 O\n0.912094 0.212398 0.864073 O\n0.806933 0.974033 0.297170 O\n0.881007 0.494947 0.430072 O\n0.284033 0.534175 0.009629 O\n0.494947 0.881007 0.069928 O\n",
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"created_at": "2022-09-04T14:35:52.340379Z",
"updated_at": "2022-09-04T14:35:52.340405Z",
"structure_string": "Ca2 B4 H16\n1.0\n-2.924649 2.924649 6.364967\n2.924649 -2.924649 6.364967\n2.924649 2.924649 -6.364967\nCa B H\n2 4 16\ndirect\n0.000000 0.000000 0.000000 Ca\n0.750000 0.250000 0.500000 Ca\n0.228192 0.228192 0.000000 B\n0.771808 0.771808 0.000000 B\n0.521808 0.021808 0.500000 B\n0.978192 0.478192 0.500000 B\n0.591882 0.077272 0.738325 H\n0.338947 0.853558 0.261675 H\n0.827272 0.841882 0.238325 H\n0.603558 0.588947 0.761675 H\n0.411053 0.172728 0.014610 H\n0.158118 0.396442 0.985390 H\n0.785411 0.320558 0.258360 H\n0.472951 0.214590 0.535149 H\n0.679442 0.937803 0.464852 H\n0.922729 0.661053 0.514610 H\n0.687802 0.929442 0.964852 H\n0.964590 0.722951 0.035149 H\n0.277049 0.312198 0.241640 H\n0.070558 0.035410 0.758360 H\n0.062198 0.527049 0.741640 H\n0.146442 0.408118 0.485390 H\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Ca",
"B",
"H"
],
"chemical_system": "B-Ca-H",
"density": 1.0639073932284169,
"density_atomic": 0.1010227134156125,
"volume": 217.77280827422342,
"volume_molar": 5.961175023308483,
"formula_full": "Ca2 B4 H16",
"formula_reduced": "Ca(BH4)2",
"formula_anonymous": "AB2C8",
"energy_above_hull": 3.167617780606061,
"spacegroup": 122
}
]
}