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{
"id": "mp-1220311",
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{
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"structure_string": "Er4 Fe34\n1.0\n4.254195 -7.368482 0.000000\n4.254195 7.368482 0.000000\n0.000000 0.000000 8.181635\nEr Fe\n4 34\ndirect\n0.000000 0.000000 0.250000 Er\n0.000000 0.000000 0.750000 Er\n0.333333 0.666667 0.750000 Er\n0.666667 0.333333 0.250000 Er\n0.333333 0.666667 0.394952 Fe\n0.666667 0.333333 0.605048 Fe\n0.666667 0.333333 0.894952 Fe\n0.333333 0.666667 0.105048 Fe\n0.500000 0.500000 0.500000 Fe\n0.500000 0.000000 0.500000 Fe\n0.000000 0.500000 0.500000 Fe\n0.500000 0.500000 0.000000 Fe\n0.500000 0.000000 0.000000 Fe\n0.000000 0.500000 0.000000 Fe\n0.329362 0.367683 0.250000 Fe\n0.632317 0.961679 0.250000 Fe\n0.038321 0.670638 0.250000 Fe\n0.632317 0.670638 0.250000 Fe\n0.038321 0.367683 0.250000 Fe\n0.329362 0.961679 0.250000 Fe\n0.670638 0.632317 0.750000 Fe\n0.367683 0.038321 0.750000 Fe\n0.961679 0.329362 0.750000 Fe\n0.367683 0.329362 0.750000 Fe\n0.961679 0.632317 0.750000 Fe\n0.670638 0.038321 0.750000 Fe\n0.165917 0.834083 0.516736 Fe\n0.165917 0.331834 0.516736 Fe\n0.668166 0.834083 0.516736 Fe\n0.834083 0.165917 0.483264 Fe\n0.834083 0.668166 0.483264 Fe\n0.331834 0.165917 0.483264 Fe\n0.834083 0.165917 0.016736 Fe\n0.834083 0.668166 0.016736 Fe\n0.331834 0.165917 0.016736 Fe\n0.165917 0.834083 0.983264 Fe\n0.165917 0.331834 0.983264 Fe\n0.668166 0.834083 0.983264 Fe\n",
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"spacegroup": 194
},
{
"id": "mp-1200240",
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"structure_string": "Dy4 Fe34 N6\n1.0\n0.000000 0.000000 -8.384174\n-4.320791 -7.486939 0.000000\n-4.320791 7.486939 0.000000\nDy Fe N\n4 34 6\ndirect\n0.750000 0.000060 0.999940 Dy\n0.250000 0.999940 0.000060 Dy\n0.250000 0.666642 0.333358 Dy\n0.750000 0.333358 0.666642 Dy\n0.607816 0.666633 0.333367 Fe\n0.392184 0.333367 0.666633 Fe\n0.107816 0.333367 0.666633 Fe\n0.892184 0.666633 0.333367 Fe\n0.500000 0.500000 0.000000 Fe\n0.500000 0.500000 0.500000 Fe\n0.500000 0.000000 0.500000 Fe\n0.000000 0.500000 0.000000 Fe\n0.000000 0.500000 0.500000 Fe\n0.000000 0.000000 0.500000 Fe\n0.750000 0.671559 0.052531 Fe\n0.750000 0.381064 0.328587 Fe\n0.750000 0.947274 0.618897 Fe\n0.750000 0.381103 0.052726 Fe\n0.750000 0.947469 0.328441 Fe\n0.750000 0.671413 0.618936 Fe\n0.250000 0.328441 0.947469 Fe\n0.250000 0.618936 0.671413 Fe\n0.250000 0.052726 0.381103 Fe\n0.250000 0.618897 0.947274 Fe\n0.250000 0.052531 0.671559 Fe\n0.250000 0.328587 0.381064 Fe\n0.479527 0.830789 0.661729 Fe\n0.479447 0.830852 0.169148 Fe\n0.479527 0.338271 0.169211 Fe\n0.520473 0.169211 0.338271 Fe\n0.520553 0.169148 0.830852 Fe\n0.520473 0.661729 0.830789 Fe\n0.979527 0.169211 0.338271 Fe\n0.979447 0.169148 0.830852 Fe\n0.979527 0.661729 0.830789 Fe\n0.020473 0.830789 0.661729 Fe\n0.020553 0.830852 0.169148 Fe\n0.020473 0.338271 0.169211 Fe\n0.250000 0.835598 0.671258 N\n0.250000 0.835661 0.164339 N\n0.250000 0.328742 0.164402 N\n0.750000 0.164402 0.328742 N\n0.750000 0.164339 0.835661 N\n0.750000 0.671258 0.835598 N\n",
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"formula_full": "Dy4 Fe34 N6",
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"updated_at": "2021-11-28T01:38:05.099000Z",
"spacegroup": 194
},
{
"id": "mp-768276",
"created_at": "2022-09-04T14:45:42.918750Z",
"structure_string": "In1 Fe17 O24\n1.0\n-3.000508 4.300500 9.070112\n3.000508 -4.300500 9.070112\n3.000508 4.300500 -9.070112\nIn Fe O\n1 17 24\ndirect\n0.870255 0.000000 0.870255 In\n0.754896 0.251768 0.503129 Fe\n0.921299 0.417528 0.503770 Fe\n0.964972 0.835186 0.129786 Fe\n0.915779 0.915404 0.494835 Fe\n0.915779 0.420944 0.000375 Fe\n0.199932 0.334400 0.865531 Fe\n0.086242 0.582472 0.503770 Fe\n0.251361 0.748232 0.503129 Fe\n0.407115 0.915525 0.491589 Fe\n0.294600 0.164814 0.129786 Fe\n0.252240 0.254832 0.507072 Fe\n0.252240 0.745168 0.997408 Fe\n0.579431 0.579056 0.494835 Fe\n0.579431 0.084596 0.000375 Fe\n0.531131 0.665600 0.865531 Fe\n0.576064 0.084475 0.491589 Fe\n0.635709 0.500000 0.135709 Fe\n0.837231 0.105359 0.270677 O\n0.837231 0.566555 0.731872 O\n0.986906 0.250717 0.736189 O\n0.819529 0.091649 0.727880 O\n0.151331 0.419076 0.732255 O\n0.180539 0.921509 0.259031 O\n0.007728 0.748721 0.259006 O\n0.856965 0.583263 0.273702 O\n0.165318 0.894641 0.731872 O\n0.165318 0.433445 0.270677 O\n0.326452 0.597983 0.259361 O\n0.010404 0.714469 0.724874 O\n0.010404 0.285531 0.295935 O\n0.326452 0.067091 0.728469 O\n0.313179 0.580924 0.732255 O\n0.485472 0.749283 0.736189 O\n0.636231 0.908351 0.727880 O\n0.337522 0.078491 0.259031 O\n0.510285 0.251279 0.259006 O\n0.690439 0.416737 0.273702 O\n0.497549 0.237595 0.735144 O\n0.497549 0.762405 0.259953 O\n0.661378 0.932909 0.259361 O\n0.661378 0.402017 0.728469 O\n",
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],
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"density": 5.136672082195002,
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},
{
"id": "mp-1185524",
"created_at": "2022-09-04T14:45:14.304776Z",
"structure_string": "Li95 Mn16 O64\n1.0\n13.418913 0.000000 -0.000001\n0.000000 13.440092 0.000000\n-0.000001 0.000000 9.445450\nLi Mn O\n95 16 64\ndirect\n0.625000 0.125000 0.106219 Li\n0.125001 0.625001 0.108385 Li\n0.625000 0.625001 0.109147 Li\n0.480818 0.016499 0.123407 Li\n0.480818 0.233501 0.123407 Li\n0.769181 0.016499 0.123407 Li\n0.769181 0.233501 0.123407 Li\n0.266785 0.517117 0.124749 Li\n0.266785 0.732883 0.124749 Li\n0.983214 0.517117 0.124749 Li\n0.983214 0.732883 0.124749 Li\n0.482280 0.515920 0.125138 Li\n0.482280 0.734080 0.125138 Li\n0.767719 0.515920 0.125138 Li\n0.767719 0.734080 0.125138 Li\n0.253114 0.024891 0.128458 Li\n0.253114 0.225110 0.128458 Li\n0.996885 0.024891 0.128458 Li\n0.996885 0.225110 0.128458 Li\n0.371241 0.372624 0.141532 Li\n0.371241 0.877377 0.141532 Li\n0.878761 0.372624 0.141532 Li\n0.878761 0.877377 0.141532 Li\n0.125001 0.125001 0.341814 Li\n0.625000 0.125001 0.357159 Li\n0.125001 0.625001 0.358602 Li\n0.625000 0.625001 0.358733 Li\n0.516460 0.266322 0.373593 Li\n0.516460 0.983677 0.373593 Li\n0.733540 0.266322 0.373593 Li\n0.733540 0.983677 0.373593 Li\n0.516195 0.482995 0.375042 Li\n0.516195 0.767004 0.375042 Li\n0.733805 0.482995 0.375042 Li\n0.733805 0.767004 0.375042 Li\n0.017046 0.482623 0.375150 Li\n0.017046 0.767377 0.375150 Li\n0.232954 0.482623 0.375150 Li\n0.232954 0.767377 0.375150 Li\n0.017815 0.267528 0.377411 Li\n0.017815 0.982472 0.377411 Li\n0.232185 0.267528 0.377411 Li\n0.232185 0.982472 0.377411 Li\n0.374496 0.374146 0.391590 Li\n0.374496 0.875855 0.391590 Li\n0.875506 0.374146 0.391590 Li\n0.875506 0.875855 0.391590 Li\n0.125001 0.125000 0.606590 Li\n0.625000 0.125000 0.606867 Li\n0.125001 0.625001 0.607978 Li\n0.625000 0.625001 0.608382 Li\n0.484264 0.016334 0.623739 Li\n0.484264 0.233666 0.623739 Li\n0.765735 0.016334 0.623739 Li\n0.765735 0.233666 0.623739 Li\n0.266873 0.516721 0.625100 Li\n0.266873 0.733279 0.625100 Li\n0.983127 0.516721 0.625100 Li\n0.983127 0.733279 0.625100 Li\n0.482809 0.517233 0.625337 Li\n0.482809 0.732767 0.625337 Li\n0.767191 0.517233 0.625337 Li\n0.767191 0.732767 0.625337 Li\n0.265537 0.017253 0.626112 Li\n0.265537 0.232747 0.626112 Li\n0.984463 0.017253 0.626112 Li\n0.984463 0.232747 0.626112 Li\n0.375065 0.374998 0.642758 Li\n0.375065 0.875004 0.642758 Li\n0.874936 0.374998 0.642758 Li\n0.874936 0.875004 0.642758 Li\n0.625000 0.125001 0.854797 Li\n0.125001 0.625001 0.857941 Li\n0.625000 0.625001 0.858845 Li\n0.125001 0.125001 0.868066 Li\n0.518017 0.268708 0.874567 Li\n0.518017 0.981292 0.874567 Li\n0.731984 0.268708 0.874567 Li\n0.731984 0.981292 0.874567 Li\n0.017524 0.483607 0.874965 Li\n0.017524 0.766393 0.874965 Li\n0.232477 0.483607 0.874965 Li\n0.232477 0.766393 0.874965 Li\n0.516640 0.483496 0.875552 Li\n0.516640 0.766505 0.875552 Li\n0.733361 0.483496 0.875552 Li\n0.733361 0.766505 0.875552 Li\n0.017108 0.266894 0.876274 Li\n0.017108 0.983106 0.876274 Li\n0.232892 0.266894 0.876274 Li\n0.232892 0.983106 0.876274 Li\n0.374456 0.375874 0.893525 Li\n0.374456 0.874128 0.893525 Li\n0.875546 0.375874 0.893525 Li\n0.875546 0.874128 0.893525 Li\n0.125001 0.376942 0.125517 Mn\n0.125001 0.873059 0.125517 Mn\n0.625000 0.375095 0.125694 Mn\n0.625000 0.874907 0.125694 Mn\n0.374628 0.625001 0.374107 Mn\n0.875374 0.625001 0.374107 Mn\n0.374153 0.125000 0.375024 Mn\n0.875848 0.125000 0.375024 Mn\n0.625000 0.375922 0.623984 Mn\n0.625000 0.874079 0.623984 Mn\n0.125001 0.375126 0.626216 Mn\n0.125001 0.874875 0.626216 Mn\n0.376828 0.125000 0.872204 Mn\n0.873173 0.125000 0.872204 Mn\n0.374975 0.625001 0.874892 Mn\n0.875026 0.625001 0.874892 Mn\n0.256859 0.376412 0.011101 O\n0.256859 0.873590 0.011101 O\n0.993142 0.376412 0.011101 O\n0.993142 0.873590 0.011101 O\n0.491734 0.374733 0.013649 O\n0.491734 0.875268 0.013649 O\n0.758267 0.374733 0.013649 O\n0.758267 0.875268 0.013649 O\n0.625000 0.008812 0.235428 O\n0.625000 0.241188 0.235428 O\n0.125001 0.509238 0.237417 O\n0.125001 0.740761 0.237417 O\n0.625000 0.507629 0.237742 O\n0.625000 0.742371 0.237742 O\n0.125001 0.000733 0.243137 O\n0.125001 0.249267 0.243137 O\n0.876872 0.256548 0.262395 O\n0.876872 0.993453 0.262395 O\n0.373130 0.256548 0.262396 O\n0.373130 0.993453 0.262396 O\n0.374572 0.491213 0.263410 O\n0.374572 0.758788 0.263410 O\n0.875430 0.491213 0.263410 O\n0.875430 0.758788 0.263410 O\n0.007770 0.125001 0.486805 O\n0.242231 0.125000 0.486805 O\n0.507897 0.125001 0.486448 O\n0.742103 0.125000 0.486448 O\n0.507623 0.625001 0.487149 O\n0.742376 0.625001 0.487149 O\n0.007694 0.625001 0.487403 O\n0.242306 0.625001 0.487403 O\n0.491729 0.373891 0.513203 O\n0.491729 0.876111 0.513203 O\n0.758272 0.373891 0.513203 O\n0.758272 0.876111 0.513203 O\n0.258744 0.375014 0.515682 O\n0.258744 0.874988 0.515682 O\n0.991256 0.375014 0.515683 O\n0.991256 0.874988 0.515683 O\n0.625000 0.007715 0.735648 O\n0.625000 0.242286 0.735648 O\n0.125001 0.508435 0.736455 O\n0.125001 0.741566 0.736455 O\n0.625000 0.507946 0.737103 O\n0.625000 0.742054 0.737103 O\n0.125001 0.008023 0.737469 O\n0.125001 0.241977 0.737469 O\n0.375549 0.491681 0.763463 O\n0.375549 0.758320 0.763463 O\n0.874452 0.491681 0.763463 O\n0.874452 0.758320 0.763463 O\n0.376425 0.256409 0.766567 O\n0.376425 0.993592 0.766567 O\n0.873577 0.256409 0.766567 O\n0.873577 0.993592 0.766567 O\n0.000346 0.125001 0.973070 O\n0.249655 0.125000 0.973070 O\n0.507855 0.125001 0.981902 O\n0.742145 0.125000 0.981902 O\n0.008033 0.625001 0.986524 O\n0.241967 0.625001 0.986524 O\n0.507789 0.625001 0.987395 O\n0.742212 0.625001 0.987395 O\n",
"nsites": 175,
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"elements": [
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"Mn",
"O"
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"chemical_system": "Li-Mn-O",
"density": 2.497743935010324,
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"volume": 1703.5003697220156,
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"formula_full": "Li95 Mn16 O64",
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"formula_anonymous": "A16B64C95",
"energy": -1002.65478106,
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"spacegroup": 25
},
{
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"id": "mp-1217543",
"created_at": "2022-09-04T14:46:12.077843Z",
"structure_string": "Tb1 Nd3 Fe34\n1.0\n4.286920 4.837873 0.000000\n-4.286920 4.837873 0.000000\n0.000000 2.079359 12.748722\nTb Nd Fe\n1 3 34\ndirect\n0.341204 0.341204 0.670694 Tb\n0.341818 0.341818 0.170787 Nd\n0.657428 0.657428 0.828609 Nd\n0.658246 0.658246 0.329222 Nd\n0.154401 0.656794 0.828092 Fe\n0.153703 0.657813 0.329060 Fe\n0.656531 0.656531 0.577351 Fe\n0.657899 0.657899 0.076746 Fe\n0.656794 0.154401 0.828092 Fe\n0.657813 0.153703 0.329060 Fe\n0.846412 0.342228 0.671295 Fe\n0.846393 0.342221 0.171016 Fe\n0.342156 0.342156 0.922128 Fe\n0.342483 0.342483 0.424221 Fe\n0.342228 0.846412 0.671295 Fe\n0.342221 0.846393 0.171016 Fe\n0.000658 0.000658 0.749716 Fe\n0.000077 0.000077 0.250060 Fe\n0.000508 0.499551 0.500683 Fe\n0.000162 0.500041 0.999737 Fe\n0.500041 0.000162 0.999737 Fe\n0.499551 0.000508 0.500683 Fe\n0.097760 0.097760 0.549081 Fe\n0.097118 0.097118 0.048351 Fe\n0.903128 0.903128 0.951275 Fe\n0.903019 0.903019 0.451837 Fe\n0.710223 0.289753 0.999737 Fe\n0.708367 0.290756 0.500837 Fe\n0.290456 0.001231 0.854000 Fe\n0.289863 0.999812 0.355232 Fe\n0.001040 0.708557 0.645402 Fe\n0.000033 0.710158 0.144871 Fe\n0.708557 0.001040 0.645402 Fe\n0.710158 0.000033 0.144871 Fe\n0.001231 0.290456 0.854000 Fe\n0.999812 0.289863 0.355232 Fe\n0.289753 0.710223 0.999737 Fe\n0.290756 0.708367 0.500837 Fe\n",
"nsites": 38,
"nelements": 3,
"elements": [
"Tb",
"Nd",
"Fe"
],
"chemical_system": "Fe-Nd-Tb",
"density": 7.820210867632716,
"density_atomic": 0.07185998257228954,
"volume": 528.806139937104,
"volume_molar": 8.380381603824997,
"formula_full": "Tb1 Nd3 Fe34",
"formula_reduced": "TbNd3Fe34",
"formula_anonymous": "AB3C34",
"energy": -305.69348122,
"energy_per_atom": -8.044565295263158,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -305.69348122,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 79.5750634,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:25.853000Z",
"spacegroup": 8
}
]
}