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"structure_string": "C6 N8\n1.0\n4.156467 0.000000 2.399737\n1.385489 3.918754 2.399737\n-0.000000 0.000000 4.799475\nC N\n6 8\ndirect\n0.125000 0.125000 0.125000 C\n0.875001 0.874999 0.875000 C\n0.500001 0.499999 0.500000 C\n0.500001 0.499999 0.000001 C\n0.000000 0.499999 0.500000 C\n0.500000 0.000000 0.500000 C\n0.255547 0.255546 0.255547 N\n0.744454 0.744452 0.266641 N\n0.266641 0.744452 0.744453 N\n0.744454 0.266640 0.744453 N\n0.733361 0.255546 0.255547 N\n0.255547 0.733359 0.255547 N\n0.255547 0.255546 0.733359 N\n0.744454 0.744452 0.744453 N\n",
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{
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"structure_string": "Ce2 Be26\n1.0\n6.287692 -0.000000 3.630201\n2.095898 5.928095 3.630201\n-0.000000 0.000000 7.260403\nCe Be\n2 26\ndirect\n0.250000 0.250000 0.250000 Ce\n0.750000 0.749999 0.750000 Ce\n0.061794 0.710948 0.289052 Be\n0.210948 0.438206 0.561793 Be\n0.438207 0.561793 0.210948 Be\n0.561793 0.210948 0.438207 Be\n0.210948 0.561793 0.789051 Be\n0.210949 0.789051 0.438207 Be\n0.789052 0.561793 0.438207 Be\n0.289052 0.710948 0.938206 Be\n0.289052 0.061793 0.710948 Be\n0.061794 0.938206 0.710948 Be\n0.710948 0.938206 0.289052 Be\n0.938207 0.710948 0.061793 Be\n0.938207 0.289052 0.710948 Be\n0.061793 0.289052 0.938206 Be\n0.789052 0.438206 0.210948 Be\n0.438207 0.789051 0.561793 Be\n0.438207 0.210948 0.789051 Be\n0.561793 0.789051 0.210948 Be\n0.789052 0.210948 0.561793 Be\n0.561793 0.438206 0.789051 Be\n0.289052 0.938206 0.061793 Be\n0.500000 0.500000 0.500000 Be\n0.000000 0.000000 0.000000 Be\n0.710948 0.061793 0.938206 Be\n0.938206 0.061793 0.289052 Be\n0.710948 0.289052 0.061793 Be\n",
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{
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"structure_string": "Mg2 Be26\n1.0\n6.179293 -0.000000 3.567616\n2.059764 5.825894 3.567616\n-0.000000 -0.000000 7.135234\nMg Be\n2 26\ndirect\n0.749999 0.750000 0.750001 Mg\n0.250000 0.250000 0.250000 Mg\n0.934494 0.289876 0.710124 Be\n0.710123 0.065505 0.934495 Be\n0.065505 0.710123 0.289877 Be\n0.210123 0.434495 0.565505 Be\n0.434495 0.565505 0.210124 Be\n0.565505 0.210123 0.434495 Be\n0.210123 0.565505 0.789877 Be\n0.210123 0.789876 0.434496 Be\n0.789876 0.565505 0.434496 Be\n0.289876 0.710123 0.934495 Be\n0.289876 0.065505 0.710123 Be\n0.065505 0.934494 0.710124 Be\n0.000000 0.000000 0.000000 Be\n0.710123 0.289876 0.065506 Be\n0.934494 0.065505 0.289877 Be\n0.065505 0.289876 0.934495 Be\n0.789876 0.434495 0.210124 Be\n0.434494 0.789876 0.565506 Be\n0.434495 0.210123 0.789877 Be\n0.565504 0.789876 0.210125 Be\n0.789876 0.210123 0.565506 Be\n0.565504 0.434495 0.789877 Be\n0.289876 0.934494 0.065506 Be\n0.499999 0.500000 0.500001 Be\n0.934494 0.710123 0.065506 Be\n0.710123 0.934494 0.289878 Be\n",
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{
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"created_at": "2022-09-04T14:38:29.186413Z",
"updated_at": "2022-09-04T14:38:29.186438Z",
"structure_string": "Na2 Zn26\n1.0\n7.524486 0.000000 4.344264\n2.508162 7.094153 4.344264\n0.000000 0.000000 8.688528\nNa Zn\n2 26\ndirect\n0.250000 0.250000 0.250000 Na\n0.750000 0.750000 0.750000 Na\n0.801357 0.198644 0.559744 Zn\n0.559744 0.440256 0.801356 Zn\n0.440256 0.559744 0.198643 Zn\n0.301356 0.059744 0.698644 Zn\n0.059744 0.698644 0.301356 Zn\n0.698644 0.301356 0.059743 Zn\n0.301356 0.698644 0.940256 Zn\n0.301356 0.940256 0.059744 Zn\n0.940256 0.698644 0.059743 Zn\n0.198644 0.559744 0.801356 Zn\n0.198644 0.440256 0.559744 Zn\n0.440256 0.801356 0.559744 Zn\n0.559744 0.801356 0.198643 Zn\n0.801357 0.559744 0.440255 Zn\n0.559744 0.198644 0.440256 Zn\n0.801357 0.440256 0.198643 Zn\n0.440256 0.198644 0.801356 Zn\n0.940256 0.059744 0.301356 Zn\n0.059744 0.940256 0.698644 Zn\n0.059744 0.301356 0.940256 Zn\n0.698644 0.940256 0.301356 Zn\n0.940256 0.301356 0.698643 Zn\n0.698644 0.059744 0.940256 Zn\n0.198644 0.801356 0.440256 Zn\n0.000000 0.000000 0.000000 Zn\n0.500000 0.500000 0.500000 Zn\n",
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{
"id": "jvasp-20299",
"created_at": "2022-09-04T14:38:28.904368Z",
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"structure_string": "Pu2 Be26\n1.0\n6.251883 -0.000000 3.609526\n2.083961 5.894331 3.609526\n-0.000000 -0.000000 7.219052\nPu Be\n2 26\ndirect\n0.750000 0.750000 0.750001 Pu\n0.250000 0.250000 0.250000 Pu\n0.938438 0.290276 0.709725 Be\n0.709724 0.061561 0.938439 Be\n0.061561 0.709724 0.290277 Be\n0.209724 0.438438 0.561562 Be\n0.438438 0.561561 0.209725 Be\n0.561561 0.209724 0.438439 Be\n0.209724 0.561561 0.790276 Be\n0.209724 0.790276 0.438439 Be\n0.790276 0.561561 0.438439 Be\n0.290276 0.709724 0.938439 Be\n0.290276 0.061561 0.709724 Be\n0.061561 0.938438 0.709724 Be\n0.000000 0.000000 0.000000 Be\n0.709724 0.290276 0.061562 Be\n0.938438 0.061561 0.290277 Be\n0.061561 0.290276 0.938439 Be\n0.790276 0.438438 0.209725 Be\n0.438438 0.790276 0.561562 Be\n0.438438 0.209724 0.790276 Be\n0.561561 0.790276 0.209725 Be\n0.790276 0.209724 0.561562 Be\n0.561561 0.438438 0.790277 Be\n0.290276 0.938438 0.061562 Be\n0.500000 0.500000 0.500001 Be\n0.938438 0.709724 0.061563 Be\n0.709724 0.938438 0.290277 Be\n",
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{
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"created_at": "2022-09-04T14:38:27.773270Z",
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"structure_string": "U2 Be26\n1.0\n6.217054 0.000000 3.589418\n2.072352 5.861495 3.589418\n0.000000 0.000000 7.178835\nU Be\n2 26\ndirect\n0.250000 0.250000 0.250000 U\n0.749999 0.750001 0.750001 U\n0.940221 0.708077 0.291924 Be\n0.208076 0.559778 0.440223 Be\n0.559777 0.440223 0.208077 Be\n0.440222 0.208077 0.559778 Be\n0.208076 0.440223 0.791924 Be\n0.208076 0.791924 0.559778 Be\n0.791923 0.440223 0.559779 Be\n0.291923 0.708077 0.059778 Be\n0.291923 0.940223 0.708077 Be\n0.940222 0.059778 0.708078 Be\n0.708076 0.059778 0.291924 Be\n0.059777 0.708077 0.940223 Be\n0.059777 0.291924 0.708077 Be\n0.940222 0.291924 0.059778 Be\n0.791923 0.559778 0.208077 Be\n0.559777 0.791924 0.440223 Be\n0.559777 0.208077 0.791924 Be\n0.440222 0.791924 0.208077 Be\n0.791923 0.208077 0.440223 Be\n0.440222 0.559778 0.791924 Be\n0.291923 0.059778 0.940223 Be\n0.499999 0.500000 0.500001 Be\n0.000000 0.000000 0.000000 Be\n0.708075 0.940223 0.059778 Be\n0.059777 0.940223 0.291924 Be\n0.708076 0.291924 0.940224 Be\n",
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{
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"created_at": "2022-09-04T14:38:20.550630Z",
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"structure_string": "Tb2 Be26\n1.0\n6.243515 -0.000000 3.604695\n2.081172 5.886442 3.604695\n-0.000000 -0.000000 7.209390\nTb Be\n2 26\ndirect\n0.749999 0.750000 0.749999 Tb\n0.250000 0.250000 0.250000 Tb\n0.062899 0.289729 0.710270 Be\n0.710270 0.937100 0.062899 Be\n0.937100 0.710270 0.289729 Be\n0.210270 0.562899 0.437100 Be\n0.562899 0.437100 0.210270 Be\n0.437100 0.210270 0.562899 Be\n0.210270 0.437100 0.789729 Be\n0.210270 0.789729 0.562899 Be\n0.789729 0.437100 0.562899 Be\n0.289729 0.710270 0.062899 Be\n0.289729 0.937100 0.710270 Be\n0.937100 0.062899 0.710270 Be\n0.000000 0.000000 0.000000 Be\n0.710270 0.289729 0.937100 Be\n0.062899 0.937100 0.289729 Be\n0.937100 0.289729 0.062899 Be\n0.789729 0.562899 0.210270 Be\n0.562899 0.789729 0.437100 Be\n0.562899 0.210270 0.789729 Be\n0.437100 0.789729 0.210270 Be\n0.789729 0.210270 0.437100 Be\n0.437100 0.562899 0.789729 Be\n0.289729 0.062899 0.937100 Be\n0.500000 0.500000 0.500000 Be\n0.062899 0.710270 0.937100 Be\n0.710270 0.062899 0.289729 Be\n",
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{
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"structure_string": "Al6 Br24\n1.0\n12.409016 0.000000 -0.000000\n6.204508 10.746522 -0.000000\n6.204508 3.582174 10.131918\nAl Br\n6 24\ndirect\n0.250000 0.250000 0.750000 Al\n0.750001 0.250000 0.750000 Al\n0.750001 0.750000 0.250000 Al\n0.250001 0.749999 0.750000 Al\n0.250000 0.750000 0.250000 Al\n0.750000 0.250000 0.250000 Al\n0.286756 0.067019 0.713245 Br\n0.786756 0.213244 0.567020 Br\n0.786756 0.567019 0.432981 Br\n0.713245 0.286755 0.067020 Br\n0.213245 0.432980 0.567020 Br\n0.432981 0.786755 0.567020 Br\n0.067020 0.713244 0.286755 Br\n0.432981 0.567019 0.213245 Br\n0.567020 0.786755 0.213245 Br\n0.213245 0.567019 0.786756 Br\n0.432981 0.213244 0.786756 Br\n0.713245 0.067019 0.932981 Br\n0.713245 0.932980 0.286755 Br\n0.567020 0.432980 0.786756 Br\n0.786756 0.432980 0.213245 Br\n0.286756 0.713244 0.932981 Br\n0.067020 0.932980 0.713245 Br\n0.286756 0.932980 0.067020 Br\n0.067020 0.286755 0.932981 Br\n0.932981 0.286755 0.713245 Br\n0.932981 0.713244 0.067020 Br\n0.932981 0.067019 0.286755 Br\n0.213245 0.786755 0.432981 Br\n0.567020 0.213244 0.432981 Br\n",
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{
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"created_at": "2022-09-04T14:37:41.168181Z",
"updated_at": "2022-09-04T14:37:41.168215Z",
"structure_string": "Hf2 Be26\n1.0\n6.098446 0.000000 3.520939\n2.032815 5.749670 3.520939\n0.000000 0.000000 7.041879\nHf Be\n2 26\ndirect\n0.250000 0.250000 0.250000 Hf\n0.750001 0.750000 0.750000 Hf\n0.061872 0.706713 0.293287 Be\n0.206713 0.438128 0.561871 Be\n0.438129 0.561872 0.206713 Be\n0.561872 0.206713 0.438128 Be\n0.206713 0.561872 0.793287 Be\n0.206714 0.793287 0.438128 Be\n0.793288 0.561872 0.438128 Be\n0.293288 0.706713 0.938128 Be\n0.293287 0.061872 0.706713 Be\n0.061872 0.938128 0.706713 Be\n0.706714 0.938128 0.293287 Be\n0.938130 0.706713 0.061871 Be\n0.938129 0.293287 0.706713 Be\n0.061872 0.293287 0.938128 Be\n0.793288 0.438128 0.206713 Be\n0.438129 0.793287 0.561871 Be\n0.438129 0.206713 0.793287 Be\n0.561873 0.793287 0.206712 Be\n0.793288 0.206713 0.561871 Be\n0.561872 0.438128 0.793287 Be\n0.293288 0.938128 0.061871 Be\n0.500001 0.500000 0.500000 Be\n0.000000 0.000000 0.000000 Be\n0.706713 0.061872 0.938128 Be\n0.938129 0.061872 0.293287 Be\n0.706713 0.293287 0.061871 Be\n",
"nsites": 28,
"nelements": 2,
"elements": [
"Hf",
"Be"
],
"chemical_system": "Be-Hf",
"density": 3.976526820424837,
"density_atomic": 0.11339851599080021,
"volume": 246.91681152398488,
"volume_molar": 5.310599267885096,
"formula_full": "Hf2 Be26",
"formula_reduced": "HfBe13",
"formula_anonymous": "AB13",
"energy_above_hull": 2.581105878571428,
"spacegroup": 226
}
]
}