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{
"id": "mp-974371",
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{
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{
"id": "mp-1677",
"created_at": "2022-09-04T14:45:59.058947Z",
"structure_string": "Be8 Mo4\n1.0\n2.225333 -3.854390 0.000000\n2.225333 3.854390 0.000000\n0.000000 0.000000 7.301567\nBe Mo\n8 4\ndirect\n0.000000 0.000000 0.500000 Be\n0.000000 0.000000 0.000000 Be\n0.830633 0.169367 0.250000 Be\n0.830633 0.661265 0.250000 Be\n0.338735 0.169367 0.250000 Be\n0.169367 0.830633 0.750000 Be\n0.169367 0.338735 0.750000 Be\n0.661265 0.830633 0.750000 Be\n0.333333 0.666667 0.436642 Mo\n0.666667 0.333333 0.563358 Mo\n0.666667 0.333333 0.936642 Mo\n0.333333 0.666667 0.063358 Mo\n",
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{
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"structure_string": "Zr2 Mn4\n1.0\n0.000000 3.517808 3.517808\n3.517808 0.000000 3.517808\n3.517808 3.517808 0.000000\nZr Mn\n2 4\ndirect\n0.750000 0.750000 0.750000 Zr\n0.500000 0.500000 0.500000 Zr\n0.125000 0.625000 0.125000 Mn\n0.125000 0.125000 0.625000 Mn\n0.625000 0.125000 0.125000 Mn\n0.125000 0.125000 0.125000 Mn\n",
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{
"id": "mp-1245321",
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"structure_string": "Ti30 O60\n1.0\n10.269184 0.089086 0.030807\n0.093065 10.579893 -0.044004\n0.036317 -0.044587 10.568798\nTi O\n30 60\ndirect\n0.202672 0.344918 0.366396 Ti\n0.823016 0.071045 0.559179 Ti\n0.529725 0.776408 0.418362 Ti\n0.756831 0.682761 0.178537 Ti\n0.346819 0.373669 0.106388 Ti\n0.446479 0.018632 0.210962 Ti\n0.027607 0.591427 0.402644 Ti\n0.693388 0.522211 0.896526 Ti\n0.773764 0.581335 0.576616 Ti\n0.641042 0.349875 0.651324 Ti\n0.229124 0.087035 0.938442 Ti\n0.962834 0.317733 0.576651 Ti\n0.146985 0.424208 0.836485 Ti\n0.301850 0.871222 0.675341 Ti\n0.934409 0.257006 0.022835 Ti\n0.432275 0.713988 0.031791 Ti\n0.821984 0.326755 0.328430 Ti\n0.296693 0.258927 0.657579 Ti\n0.545151 0.089034 0.700959 Ti\n0.516947 0.491178 0.350763 Ti\n0.678958 0.946205 0.037222 Ti\n0.012245 0.850255 0.547140 Ti\n0.892588 0.982223 0.849907 Ti\n0.311210 0.035231 0.453366 Ti\n0.130431 0.761329 0.878158 Ti\n0.635841 0.216846 0.991000 Ti\n0.194038 0.798068 0.236751 Ti\n0.316425 0.555505 0.571893 Ti\n0.996151 0.581132 0.072486 Ti\n0.656579 0.821396 0.710685 Ti\n0.234720 0.942556 0.838593 O\n0.098286 0.759799 0.380176 O\n0.526449 0.861822 0.030542 O\n0.790310 0.216684 0.456961 O\n0.305370 0.718790 0.919657 O\n0.483804 0.256446 0.633862 O\n0.610421 0.088966 0.124461 O\n0.250844 0.437236 0.979114 O\n0.819826 0.607006 0.022636 O\n0.439768 0.112011 0.352833 O\n0.499091 0.872830 0.751476 O\n0.313905 0.440654 0.707414 O\n0.588257 0.426699 0.795175 O\n0.030581 0.296718 0.408977 O\n0.629624 0.643768 0.296182 O\n0.068621 0.133525 0.006178 O\n0.824409 0.422091 0.662492 O\n0.996807 0.878542 0.929005 O\n0.913369 0.959352 0.451445 O\n0.737457 0.890763 0.868388 O\n0.362832 0.414534 0.442366 O\n0.241970 0.199261 0.494612 O\n0.174863 0.936542 0.549160 O\n0.102849 0.736638 0.100813 O\n0.706754 0.187465 0.687017 O\n0.064889 0.589786 0.892361 O\n0.539120 0.888313 0.285279 O\n0.112732 0.346218 0.658980 O\n0.252775 0.275322 0.218713 O\n0.567503 0.597156 0.992331 O\n0.997609 0.418592 0.099283 O\n0.810190 0.105686 0.963274 O\n0.008699 0.335365 0.876335 O\n0.345867 0.703527 0.657357 O\n0.115703 0.777920 0.710282 O\n0.915444 0.692978 0.539328 O\n0.753361 0.353429 0.968943 O\n0.862199 0.238963 0.186003 O\n0.256916 0.222059 0.826154 O\n0.774366 0.851162 0.144483 O\n0.656837 0.385538 0.297277 O\n0.364849 0.063007 0.647298 O\n0.910915 0.636453 0.243318 O\n0.621317 0.484560 0.530034 O\n0.878114 0.479191 0.437695 O\n0.557258 0.112788 0.870894 O\n0.903072 0.929984 0.683051 O\n0.339885 0.062251 0.066353 O\n0.727717 0.641892 0.755042 O\n0.424955 0.491298 0.202448 O\n0.414021 0.886143 0.504301 O\n0.655846 0.737423 0.545831 O\n0.145474 0.560039 0.536094 O\n0.349153 0.728467 0.185231 O\n0.490619 0.300023 0.037961 O\n0.665483 0.976933 0.610118 O\n0.952524 0.158418 0.642020 O\n0.264103 0.955451 0.288479 O\n0.423226 0.638278 0.431135 O\n0.138580 0.502178 0.298605 O\n",
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{
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{
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"is_stable": null,
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"energy_uncorrected": -26.56581695,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:37:14.717000Z",
"spacegroup": 129
},
{
"id": "mp-669699",
"created_at": "2022-09-04T14:45:58.491677Z",
"structure_string": "Nb20 Ni4\n1.0\n0.000000 5.965031 5.965031\n5.965031 0.000000 5.965031\n5.965031 5.965031 0.000000\nNb Ni\n20 4\ndirect\n0.339448 0.981655 0.339448 Nb\n0.315551 0.315551 0.684449 Nb\n0.339448 0.339448 0.981655 Nb\n0.934449 0.934449 0.565551 Nb\n0.910552 0.268345 0.910552 Nb\n0.565551 0.934449 0.565551 Nb\n0.934449 0.565551 0.934449 Nb\n0.910552 0.910552 0.268345 Nb\n0.981655 0.339448 0.339448 Nb\n0.910552 0.910552 0.910552 Nb\n0.934449 0.565551 0.565551 Nb\n0.565551 0.934449 0.934449 Nb\n0.684449 0.315551 0.315551 Nb\n0.315551 0.684449 0.315551 Nb\n0.565551 0.565551 0.934449 Nb\n0.268345 0.910552 0.910552 Nb\n0.339448 0.339448 0.339448 Nb\n0.684449 0.315551 0.684449 Nb\n0.684449 0.684449 0.315551 Nb\n0.315551 0.684449 0.684449 Nb\n0.125000 0.125000 0.625000 Ni\n0.125000 0.625000 0.125000 Ni\n0.125000 0.125000 0.125000 Ni\n0.625000 0.125000 0.125000 Ni\n",
"nsites": 24,
"nelements": 2,
"elements": [
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"Ni"
],
"chemical_system": "Nb-Ni",
"density": 8.187092811797742,
"density_atomic": 0.056538350127413796,
"volume": 424.49063239224415,
"volume_molar": 10.651426414864625,
"formula_full": "Nb20 Ni4",
"formula_reduced": "Nb5Ni",
"formula_anonymous": "AB5",
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"energy_per_atom": -9.24210696125,
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"updated_at": "2021-11-28T01:37:12.127000Z",
"spacegroup": 227
}
]
}