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{
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{
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{
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"structure_string": "Dy2 Ni1 Sn6\n1.0\n2.200855 -11.214183 0.000000\n2.200855 11.214183 0.000000\n0.000000 0.000000 4.451494\nDy Ni Sn\n2 1 6\ndirect\n0.322144 0.677856 0.500000 Dy\n0.677856 0.322144 0.500000 Dy\n0.000000 0.000000 0.000000 Ni\n0.069497 0.930503 0.500000 Sn\n0.930503 0.069497 0.500000 Sn\n0.204762 0.795238 0.000000 Sn\n0.795238 0.204762 0.000000 Sn\n0.429805 0.570195 0.000000 Sn\n0.570195 0.429805 0.000000 Sn\n",
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{
"id": "mp-1178622",
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"structure_string": "Zr2 Cu4 O24 F16\n1.0\n3.956185 7.633169 0.000000\n-3.956185 7.633169 0.000000\n0.000000 4.627078 11.254140\nZr Cu O F\n2 4 24 16\ndirect\n0.265780 0.734220 0.250000 Zr\n0.734220 0.265780 0.750000 Zr\n0.954866 0.268589 0.238240 Cu\n0.731411 0.045134 0.261760 Cu\n0.045134 0.731411 0.761760 Cu\n0.268589 0.954866 0.738240 Cu\n0.155221 0.278668 0.117128 O\n0.721332 0.844779 0.382872 O\n0.844779 0.721332 0.882872 O\n0.278668 0.155221 0.617128 O\n0.720652 0.360604 0.355536 O\n0.639396 0.279348 0.144464 O\n0.279348 0.639396 0.644464 O\n0.360605 0.720652 0.855536 O\n0.855004 0.735961 0.127954 O\n0.264039 0.144996 0.372046 O\n0.144996 0.264039 0.872046 O\n0.735961 0.855004 0.627954 O\n0.666817 0.248274 0.440320 O\n0.751726 0.333183 0.059680 O\n0.333183 0.751726 0.559680 O\n0.248274 0.666817 0.940320 O\n0.100098 0.279334 0.359859 O\n0.720666 0.899902 0.140141 O\n0.899902 0.720666 0.640141 O\n0.279334 0.100098 0.859859 O\n0.837751 0.395359 0.091981 O\n0.604641 0.162249 0.408019 O\n0.162249 0.604641 0.908019 O\n0.395359 0.837751 0.591981 O\n0.003174 0.931649 0.171200 F\n0.068351 0.996826 0.328800 F\n0.996826 0.068351 0.828800 F\n0.931649 0.003174 0.671200 F\n0.275049 0.566160 0.409823 F\n0.433840 0.724951 0.090177 F\n0.724951 0.433840 0.590177 F\n0.566160 0.275049 0.909823 F\n0.900792 0.668579 0.370815 F\n0.331421 0.099208 0.129185 F\n0.099208 0.331421 0.629185 F\n0.668579 0.900792 0.870815 F\n0.256512 0.529630 0.211377 F\n0.470370 0.743488 0.288623 F\n0.743488 0.470370 0.788623 F\n0.529630 0.256512 0.711377 F\n",
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{
"id": "mp-662802",
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"structure_string": "Os12 C38 S2 O38\n1.0\n11.248553 0.000000 0.000000\n-3.746348 10.888001 0.000000\n-0.250141 -3.554026 12.572111\nOs C S O\n12 38 2 38\ndirect\n0.054182 0.209779 0.367916 Os\n0.785462 0.801204 0.801357 Os\n0.198333 0.362691 0.068155 Os\n0.624949 0.944040 0.773233 Os\n0.828200 0.567786 0.705703 Os\n0.375051 0.055960 0.226767 Os\n0.687452 0.779932 0.590143 Os\n0.945818 0.790221 0.632084 Os\n0.312548 0.220068 0.409857 Os\n0.171800 0.432214 0.294297 Os\n0.214538 0.198796 0.198643 Os\n0.801667 0.637309 0.931845 Os\n0.988629 0.558707 0.747731 C\n0.526693 0.007722 0.695656 C\n0.011371 0.441293 0.252269 C\n0.168750 0.505825 0.041318 C\n0.261166 0.600342 0.283073 C\n0.281745 0.322941 0.539581 C\n0.486312 0.258329 0.456755 C\n0.609476 0.050378 0.906761 C\n0.156016 0.490286 0.442264 C\n0.104432 0.809116 0.699916 C\n0.218094 0.292441 0.921722 C\n0.390524 0.949622 0.093239 C\n0.938033 0.937691 0.853083 C\n0.381508 0.455319 0.105927 C\n0.716388 0.847094 0.932792 C\n0.998004 0.259188 0.501726 C\n0.895568 0.190884 0.300084 C\n0.479255 0.791985 0.778754 C\n0.000376 0.961176 0.625766 C\n0.618492 0.544681 0.894073 C\n0.981463 0.742132 0.946959 C\n0.213228 0.925641 0.230471 C\n0.786772 0.074359 0.769529 C\n0.831250 0.494175 0.958682 C\n0.260718 0.069683 0.458535 C\n0.001996 0.740812 0.498274 C\n0.738834 0.399658 0.716927 C\n0.843984 0.509714 0.557736 C\n0.283612 0.152906 0.067208 C\n0.061967 0.062309 0.146917 C\n0.513688 0.741671 0.543245 C\n0.018537 0.257868 0.053041 C\n0.473307 0.992278 0.304344 C\n0.520745 0.208015 0.221246 C\n0.781906 0.707559 0.078278 C\n0.718255 0.677059 0.460419 C\n0.739282 0.930317 0.541465 C\n0.999624 0.038824 0.374234 C\n0.368453 0.386554 0.314771 S\n0.631547 0.613446 0.685229 S\n0.121119 0.841144 0.226607 O\n0.967326 0.976834 0.112421 O\n0.232580 0.255404 0.833837 O\n0.767420 0.744596 0.166163 O\n0.409434 0.715643 0.508671 O\n0.912194 0.197051 0.040516 O\n0.603025 0.121176 0.985194 O\n0.082206 0.545698 0.772805 O\n0.685192 0.295555 0.719761 O\n0.151129 0.595680 0.029327 O\n0.681485 0.884870 0.014586 O\n0.725561 0.617474 0.376066 O\n0.274439 0.382526 0.623934 O\n0.533756 0.958153 0.355080 O\n0.794898 0.168384 0.259232 O\n0.956747 0.931963 0.373351 O\n0.488783 0.512363 0.121700 O\n0.393518 0.706503 0.785001 O\n0.590566 0.284357 0.491329 O\n0.878881 0.158856 0.773393 O\n0.043253 0.068037 0.626649 O\n0.466244 0.041847 0.644920 O\n0.033577 0.707180 0.415134 O\n0.848871 0.404320 0.970673 O\n0.205102 0.831616 0.740768 O\n0.966423 0.292820 0.584866 O\n0.764471 0.019522 0.508515 O\n0.032674 0.023166 0.887579 O\n0.318515 0.115130 0.985414 O\n0.148885 0.542182 0.529695 O\n0.396975 0.878824 0.014806 O\n0.917794 0.454302 0.227195 O\n0.606482 0.293497 0.214999 O\n0.235529 0.980478 0.491485 O\n0.851115 0.457818 0.470305 O\n0.314808 0.704445 0.280239 O\n0.511217 0.487637 0.878300 O\n0.087806 0.802949 0.959484 O\n",
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{
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{
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{
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{
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"spacegroup": 225
},
{
"id": "mp-971996",
"created_at": "2022-09-04T14:44:44.821171Z",
"structure_string": "Sr1 Ho1 O3\n1.0\n4.355383 0.000000 0.000000\n0.000000 4.355383 0.000000\n0.000000 0.000000 4.355383\nSr Ho O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Sr\n0.500000 0.500000 0.500000 Ho\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
"nsites": 5,
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"elements": [
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"Ho",
"O"
],
"chemical_system": "Ho-O-Sr",
"density": 6.040663396361041,
"density_atomic": 0.060518889378056544,
"volume": 82.61883275427296,
"volume_molar": 9.950844805462605,
"formula_full": "Sr1 Ho1 O3",
"formula_reduced": "SrHoO3",
"formula_anonymous": "ABC3",
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"updated_at": "2021-11-28T01:36:45.211000Z",
"spacegroup": 221
},
{
"id": "mp-5932",
"created_at": "2022-09-04T14:44:44.964393Z",
"structure_string": "Nd12 Fe26 Si2\n1.0\n-4.011306 4.011306 11.501951\n4.011306 -4.011306 11.501951\n4.011306 4.011306 -11.501951\nNd Fe Si\n12 26 2\ndirect\n0.022583 0.855149 0.500000 Nd\n0.977417 0.144851 0.500000 Nd\n0.644851 0.477417 0.500000 Nd\n0.477417 0.977417 0.832566 Nd\n0.144851 0.644851 0.167434 Nd\n0.855149 0.355149 0.832566 Nd\n0.522583 0.022583 0.167434 Nd\n0.355149 0.522583 0.500000 Nd\n0.608791 0.608791 0.000000 Nd\n0.891209 0.891209 0.000000 Nd\n0.391209 0.391209 0.000000 Nd\n0.108791 0.108791 0.000000 Nd\n0.500000 0.000000 0.500000 Fe\n0.000000 0.500000 0.500000 Fe\n0.708796 0.982426 0.500000 Fe\n0.291204 0.017574 0.500000 Fe\n0.517574 0.791204 0.500000 Fe\n0.791204 0.291204 0.273629 Fe\n0.017574 0.517574 0.726371 Fe\n0.982426 0.482426 0.273629 Fe\n0.208796 0.708796 0.726371 Fe\n0.482426 0.208796 0.500000 Fe\n0.066227 0.790912 0.857139 Fe\n0.790912 0.933773 0.724685 Fe\n0.209088 0.066227 0.275315 Fe\n0.433773 0.290912 0.724685 Fe\n0.566227 0.709088 0.275315 Fe\n0.290912 0.566227 0.857139 Fe\n0.709088 0.433773 0.142861 Fe\n0.933773 0.209088 0.142861 Fe\n0.239120 0.381001 0.500000 Fe\n0.381001 0.881001 0.141881 Fe\n0.739120 0.239120 0.858119 Fe\n0.260880 0.760880 0.141881 Fe\n0.618999 0.118999 0.858119 Fe\n0.760880 0.618999 0.500000 Fe\n0.118999 0.260880 0.500000 Fe\n0.881001 0.739120 0.500000 Fe\n0.750000 0.750000 0.000000 Si\n0.250000 0.250000 0.000000 Si\n",
"nsites": 40,
"nelements": 3,
"elements": [
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"Fe",
"Si"
],
"chemical_system": "Fe-Nd-Si",
"density": 7.265457864635465,
"density_atomic": 0.05403272873554287,
"volume": 740.2920588329994,
"volume_molar": 11.145357454506309,
"formula_full": "Nd12 Fe26 Si2",
"formula_reduced": "Nd6Fe13Si",
"formula_anonymous": "AB6C13",
"energy": -290.79752331000003,
"energy_per_atom": -7.26993808275,
"energy_above_hull": null,
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"formation_energy": null,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:36:39.254000Z",
"spacegroup": 140
}
]
}