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{
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{
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"structure_string": "Ca4 Al6 Si6 O26\n1.0\n5.655963 0.000000 0.000000\n0.000000 8.918844 0.000000\n0.000000 4.287139 9.293985\nCa Al Si O\n4 6 6 26\ndirect\n0.250000 0.610626 0.149674 Ca\n0.750000 0.389374 0.850326 Ca\n0.250000 0.174678 0.424346 Ca\n0.750000 0.825322 0.575654 Ca\n0.000000 0.000000 0.000000 Al\n0.500000 0.000000 0.000000 Al\n0.250000 0.942214 0.769939 Al\n0.750000 0.057786 0.230061 Al\n0.000000 0.500000 0.500000 Al\n0.500000 0.500000 0.500000 Al\n0.250000 0.592421 0.731294 Si\n0.750000 0.407579 0.268706 Si\n0.250000 0.868261 0.317030 Si\n0.750000 0.131739 0.682970 Si\n0.250000 0.290589 0.050240 Si\n0.750000 0.709411 0.949760 Si\n0.250000 0.067485 0.872497 O\n0.750000 0.932515 0.127503 O\n0.250000 0.338156 0.183500 O\n0.750000 0.661844 0.816500 O\n0.005073 0.191805 0.044107 O\n0.994927 0.808195 0.955893 O\n0.505073 0.808195 0.955893 O\n0.494927 0.191805 0.044107 O\n0.250000 0.782797 0.704618 O\n0.750000 0.217203 0.295382 O\n0.250000 0.895308 0.144974 O\n0.750000 0.104692 0.855026 O\n0.015871 0.542758 0.662830 O\n0.984129 0.457242 0.337170 O\n0.515871 0.457242 0.337170 O\n0.484129 0.542758 0.662830 O\n0.014788 0.955285 0.352253 O\n0.985212 0.044715 0.647747 O\n0.514788 0.044715 0.647747 O\n0.485212 0.955285 0.352253 O\n0.250000 0.352616 0.553886 O\n0.750000 0.647384 0.446114 O\n0.250000 0.468605 0.904227 O\n0.750000 0.531395 0.095773 O\n0.250000 0.665197 0.407373 O\n0.750000 0.334803 0.592627 O\n",
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{
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"structure_string": "Li8 Co6 Ni2 O16\n1.0\n-5.800519 -0.000111 -0.001148\n-2.901183 1.722154 -4.846402\n-0.000284 -10.226497 0.036895\nLi Co Ni O\n8 6 2 16\ndirect\n0.749753 0.500363 0.750324 Li\n0.250262 0.499612 0.249674 Li\n0.000009 0.500009 0.500040 Li\n0.499989 0.499968 0.999964 Li\n0.251490 0.497011 0.743639 Li\n0.748538 0.502926 0.256349 Li\n0.000020 0.500025 0.999968 Li\n0.499982 0.499999 0.500036 Li\n0.249043 0.002132 0.249899 Co\n0.750915 0.997844 0.750122 Co\n0.000011 0.000005 0.500008 Co\n0.500033 0.000011 0.000007 Co\n0.251226 0.997724 0.750044 Co\n0.748778 0.002292 0.249911 Co\n0.000040 0.000072 0.000049 Ni\n0.499903 0.000002 0.499987 Ni\n0.880117 0.240050 0.371791 O\n0.387311 0.225389 0.880196 O\n0.612547 0.774523 0.119823 O\n0.119940 0.759838 0.628198 O\n0.842627 0.778269 0.883835 O\n0.355795 0.768832 0.377125 O\n0.124049 0.231251 0.622699 O\n0.620835 0.221764 0.116176 O\n0.889624 0.220614 0.864471 O\n0.386724 0.226600 0.362260 O\n0.613352 0.773377 0.637723 O\n0.110195 0.779627 0.135457 O\n0.379165 0.778265 0.883850 O\n0.875926 0.768660 0.377268 O\n0.644316 0.231089 0.622850 O\n0.157499 0.221863 0.116257 O\n",
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"formula_full": "Li8 Co6 Ni2 O16",
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{
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"created_at": "2022-09-04T14:47:46.418597Z",
"structure_string": "U2 C8 O20\n1.0\n4.705313 -4.721052 0.000000\n4.705313 4.721052 0.000000\n0.000000 0.000000 10.523697\nU C O\n2 8 20\ndirect\n0.500000 0.500000 0.500000 U\n0.000000 0.000000 0.000000 U\n0.729520 0.877857 0.296384 C\n0.622143 0.770480 0.796384 C\n0.377857 0.229520 0.796384 C\n0.270480 0.122143 0.296384 C\n0.770480 0.622143 0.203616 C\n0.877857 0.729520 0.703616 C\n0.122143 0.270480 0.703616 C\n0.229520 0.377857 0.203616 C\n0.651028 0.836036 0.397326 O\n0.663964 0.848972 0.897326 O\n0.336036 0.151028 0.897326 O\n0.348972 0.163964 0.397326 O\n0.848972 0.663964 0.102674 O\n0.836036 0.651028 0.602674 O\n0.163964 0.348972 0.602674 O\n0.151028 0.336036 0.102674 O\n0.791598 0.012122 0.228530 O\n0.487878 0.708402 0.728530 O\n0.512122 0.291598 0.728530 O\n0.208402 0.987878 0.228530 O\n0.708402 0.487878 0.271470 O\n0.012122 0.791598 0.771470 O\n0.987878 0.208402 0.771470 O\n0.291598 0.512122 0.271470 O\n0.688340 0.311660 0.500000 O\n0.188340 0.811660 0.000000 O\n0.811660 0.188340 0.000000 O\n0.311660 0.688340 0.500000 O\n",
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{
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{
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{
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{
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{
"id": "mp-1228065",
"created_at": "2022-09-04T14:47:46.369138Z",
"structure_string": "Ca2 Zr8 Pb6 O24\n1.0\n-5.867439 3.390024 4.888135\n-5.864826 -3.389383 -4.885513\n-0.000811 -6.797868 4.900061\nCa Zr Pb O\n2 8 6 24\ndirect\n0.530111 0.472115 0.023875 Ca\n0.029156 0.471837 0.525805 Ca\n0.751539 0.252288 0.750415 Zr\n0.249138 0.747312 0.247460 Zr\n0.744741 0.748603 0.246998 Zr\n0.250278 0.254939 0.251433 Zr\n0.246248 0.749638 0.747952 Zr\n0.749429 0.252739 0.253036 Zr\n0.250090 0.253721 0.754568 Zr\n0.750705 0.747219 0.746808 Zr\n0.513116 0.982828 0.525134 Pb\n0.518444 0.985085 0.017932 Pb\n0.013129 0.485391 0.018889 Pb\n0.022105 0.982728 0.513590 Pb\n0.516043 0.483286 0.520829 Pb\n0.013621 0.981542 0.023040 Pb\n0.703339 0.733668 0.489549 O\n0.493684 0.303554 0.262931 O\n0.264170 0.507815 0.699051 O\n0.992673 0.236723 0.200307 O\n0.201152 0.008635 0.760781 O\n0.764607 0.796556 0.988706 O\n0.201934 0.240028 0.493882 O\n0.490746 0.797948 0.756832 O\n0.762469 0.506605 0.195730 O\n0.991006 0.717682 0.689370 O\n0.696937 0.007358 0.258203 O\n0.279024 0.314701 0.994357 O\n0.765398 0.007936 0.702842 O\n0.701225 0.237815 0.992350 O\n0.994237 0.303828 0.763942 O\n0.185271 0.509482 0.279756 O\n0.261653 0.799590 0.489629 O\n0.488945 0.717767 0.187979 O\n0.264019 0.009519 0.205714 O\n0.199413 0.737986 0.990715 O\n0.989135 0.798952 0.257695 O\n0.687428 0.507915 0.777763 O\n0.778108 0.313202 0.493252 O\n0.493533 0.235467 0.698900 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Ca",
"Zr",
"Pb",
"O"
],
"chemical_system": "Ca-O-Pb-Zr",
"density": 6.92242066595866,
"density_atomic": 0.06842101994694488,
"volume": 584.615663885409,
"volume_molar": 8.801594546046953,
"formula_full": "Ca2 Zr8 Pb6 O24",
"formula_reduced": "CaZr4(PbO4)3",
"formula_anonymous": "AB3C4D12",
"energy": -335.2310687,
"energy_per_atom": -8.3807767175,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -318.7430687,
"band_gap": 3.2467,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0031347,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:17.907000Z",
"spacegroup": 1
},
{
"id": "mp-1096393",
"created_at": "2022-09-04T14:47:55.205231Z",
"structure_string": "Li1 Ga2 Au1\n1.0\n-5.184788 5.252968 7.412799\n5.184788 -5.252968 7.412799\n5.184788 5.252968 -7.412799\nLi Ga Au\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Li\n0.000000 0.259352 0.259352 Ga\n0.000000 0.740648 0.740648 Ga\n0.000000 0.500000 0.500000 Au\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Li",
"Ga",
"Au"
],
"chemical_system": "Au-Ga-Li",
"density": 0.7060129862445175,
"density_atomic": 0.004953156124638073,
"volume": 807.5659033041846,
"volume_molar": 121.58188856685872,
"formula_full": "Li1 Ga2 Au1",
"formula_reduced": "LiGa2Au",
"formula_anonymous": "ABC2",
"energy": -7.53168112,
"energy_per_atom": -1.88292028,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -7.53168112,
"band_gap": 0.0074,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000133,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:18.437000Z",
"spacegroup": 71
}
]
}