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{
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"structure_string": "Pr5 Co2 B6\n1.0\n5.220463 0.007138 7.195583\n2.340463 4.666425 7.195583\n0.011548 0.007138 8.889855\nPr Co B\n5 2 6\ndirect\n0.583856 0.583856 0.583856 Pr\n0.416143 0.416143 0.416143 Pr\n0.748549 0.748550 0.748550 Pr\n0.251450 0.251450 0.251450 Pr\n0.000000 0.000000 0.000000 Pr\n0.877194 0.877194 0.877194 Co\n0.122805 0.122805 0.122805 Co\n0.832733 0.500000 0.167266 B\n0.500000 0.167266 0.832733 B\n0.167266 0.832733 0.500000 B\n0.167266 0.500000 0.832734 B\n0.500000 0.832733 0.167266 B\n0.832733 0.167266 0.500000 B\n",
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"structure_string": "Ca10 Si4 N12\n1.0\n-3.086642 -5.004027 0.501728\n-3.086642 5.004027 0.501728\n-0.018214 0.000000 -12.017490\nCa Si N\n10 4 12\ndirect\n0.729892 0.379371 0.261439 Ca\n0.379371 0.729892 0.261439 Ca\n0.270107 0.620628 0.738561 Ca\n0.620628 0.270107 0.738561 Ca\n0.089979 0.089979 0.207056 Ca\n0.910020 0.910020 0.792944 Ca\n0.811995 0.188004 0.500000 Ca\n0.188004 0.811995 0.500000 Ca\n0.758796 0.241203 -0.000000 Ca\n0.241203 0.758796 -0.000000 Ca\n0.323408 0.323408 0.931171 Si\n0.676590 0.676590 0.068828 Si\n0.349037 0.349037 0.425141 Si\n0.650962 0.650962 0.574859 Si\n0.356294 0.356294 0.574863 N\n0.093661 0.388359 0.362120 N\n0.388359 0.093661 0.362120 N\n0.906338 0.611639 0.637879 N\n0.611639 0.906338 0.637879 N\n0.947416 0.657319 0.127394 N\n0.657319 0.947416 0.127394 N\n0.052583 0.342679 0.872606 N\n0.342679 0.052583 0.872606 N\n0.390182 0.390182 0.085161 N\n0.609817 0.609817 0.914839 N\n0.643705 0.643705 0.425137 N\n",
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{
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"structure_string": "Sn5 B2 Rh6\n1.0\n3.338120 -5.781793 -0.000000\n3.338120 5.781793 0.000000\n0.000000 0.000000 5.623132\nSn B Rh\n5 2 6\ndirect\n0.595860 0.595860 0.000000 Sn\n0.000000 0.404140 0.000000 Sn\n0.404140 0.000000 0.000000 Sn\n0.666667 0.333333 0.500000 Sn\n0.333333 0.666667 0.500000 Sn\n0.000000 0.000000 0.500000 B\n0.000000 0.000000 0.000000 B\n0.000000 0.748681 0.252921 Rh\n0.251319 0.251319 0.747079 Rh\n0.748681 0.000000 0.747079 Rh\n0.000000 0.748681 0.747079 Rh\n0.251319 0.251319 0.252921 Rh\n0.748681 0.000000 0.252921 Rh\n",
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{
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{
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"structure_string": "Ca10 Sn4 As12\n1.0\n4.166500 0.000000 0.000000\n0.000000 12.043422 0.000000\n0.000000 0.000000 13.412027\nCa Sn As\n10 4 12\ndirect\n0.000000 0.624471 0.744358 Ca\n0.000000 0.375529 0.255642 Ca\n0.000000 0.124471 0.755643 Ca\n0.000000 0.875529 0.244358 Ca\n0.000000 0.000000 0.000000 Ca\n0.000000 0.500000 0.500000 Ca\n0.000000 0.866139 0.564999 Ca\n0.000000 0.133861 0.435001 Ca\n0.000000 0.366139 0.935001 Ca\n0.000000 0.633860 0.064999 Ca\n0.500000 0.208758 0.109551 Sn\n0.500000 0.291241 0.609551 Sn\n0.500000 0.708758 0.390449 Sn\n0.500000 0.791241 0.890449 Sn\n0.000000 0.620969 0.293536 As\n0.500000 0.834807 0.083946 As\n0.500000 0.165193 0.916054 As\n0.500000 0.334807 0.416054 As\n0.500000 0.665193 0.583947 As\n0.500000 0.571994 0.898395 As\n0.500000 0.428006 0.101605 As\n0.500000 0.071994 0.601605 As\n0.500000 0.928006 0.398395 As\n0.000000 0.120969 0.206464 As\n0.000000 0.379031 0.706464 As\n0.000000 0.879031 0.793536 As\n",
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{
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"density": 3.984936411674361,
"density_atomic": 0.0561488264489094,
"volume": 498.6747145192356,
"volume_molar": 10.725319015313042,
"formula_full": "Cu10 Si4 S14",
"formula_reduced": "Cu5Si2S7",
"formula_anonymous": "A2B5C7",
"energy_above_hull": 1.5009749607142857,
"spacegroup": 1
}
]
}