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{
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{
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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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{
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"structure_string": "Na2 Ce1 Fe1 O6\n1.0\n-0.000000 -4.055974 -4.055974\n4.055974 0.000000 -4.055974\n4.055974 -4.055974 -0.000000\nNa Ce Fe O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Na\n0.750000 0.750000 0.750000 Na\n0.000000 -0.000000 0.000000 Ce\n0.500000 0.500000 0.500000 Fe\n0.730542 0.269458 0.269458 O\n0.269458 0.730542 0.730542 O\n0.730542 0.269458 0.730542 O\n0.269458 0.730542 0.269458 O\n0.730542 0.730542 0.269458 O\n0.269458 0.269458 0.730542 O\n",
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{
"id": "mp-1106270",
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"structure_string": "Ba1 Pd1 I4 O12\n1.0\n6.001932 0.002643 -0.461386\n-3.083400 6.559677 -1.987426\n-0.026447 -0.030839 8.180806\nBa Pd I O\n1 1 4 12\ndirect\n0.025477 0.743793 0.754362 Ba\n0.256013 0.741590 0.226100 Pd\n0.330732 0.384662 0.924724 I\n0.332403 0.441996 0.443458 I\n0.635242 0.088115 0.601279 I\n0.712038 0.047064 0.093123 I\n0.142796 0.533690 0.986715 O\n0.449732 0.389708 0.138227 O\n0.058236 0.138647 0.845250 O\n0.116651 0.528971 0.344701 O\n0.200603 0.450261 0.639201 O\n0.609595 0.683086 0.526517 O\n0.322504 0.954505 0.456757 O\n0.657394 0.344681 0.632380 O\n0.506557 0.050709 0.792911 O\n0.375504 0.953016 0.102865 O\n0.841978 0.085940 0.316190 O\n0.720665 0.806237 0.979289 O\n",
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{
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{
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"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-16126",
"created_at": "2022-09-04T14:47:42.741082Z",
"structure_string": "Rb2 Na4 Ge34\n1.0\n0.000000 7.911575 7.911575\n7.911575 0.000000 7.911575\n7.911575 7.911575 0.000000\nRb Na Ge\n2 4 34\ndirect\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 Rb\n0.125000 0.625000 0.625000 Na\n0.625000 0.625000 0.125000 Na\n0.625000 0.125000 0.625000 Na\n0.625000 0.625000 0.625000 Na\n0.390417 0.995051 0.619482 Ge\n0.390417 0.995051 0.995051 Ge\n0.619482 0.995051 0.995051 Ge\n0.859583 0.630518 0.254949 Ge\n0.254949 0.630518 0.254949 Ge\n0.630518 0.254949 0.859583 Ge\n0.254949 0.254949 0.859583 Ge\n0.630518 0.859583 0.254949 Ge\n0.859583 0.254949 0.630518 Ge\n0.254949 0.254949 0.630518 Ge\n0.254949 0.859583 0.254949 Ge\n0.619482 0.995051 0.390417 Ge\n0.995051 0.995051 0.390417 Ge\n0.995051 0.390417 0.619482 Ge\n0.995051 0.619482 0.390417 Ge\n0.390417 0.619482 0.995051 Ge\n0.995051 0.619482 0.995051 Ge\n0.859583 0.254949 0.254949 Ge\n0.630518 0.254949 0.254949 Ge\n0.254949 0.859583 0.630518 Ge\n0.407573 0.777282 0.407573 Ge\n0.842427 0.842427 0.472718 Ge\n0.472718 0.842427 0.842427 Ge\n0.842427 0.842427 0.842427 Ge\n0.777282 0.407573 0.407573 Ge\n0.407573 0.407573 0.407573 Ge\n0.407573 0.407573 0.777282 Ge\n0.842427 0.472718 0.842427 Ge\n0.500000 0.500000 0.500000 Ge\n0.750000 0.750000 0.750000 Ge\n0.619482 0.390417 0.995051 Ge\n0.995051 0.995051 0.619482 Ge\n0.254949 0.630518 0.859583 Ge\n0.995051 0.390417 0.995051 Ge\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Rb",
"Na",
"Ge"
],
"chemical_system": "Ge-Na-Rb",
"density": 4.581577182764174,
"density_atomic": 0.04038695842245758,
"volume": 990.4187282832764,
"volume_molar": 14.911102482655208,
"formula_full": "Rb2 Na4 Ge34",
"formula_reduced": "RbNa2Ge17",
"formula_anonymous": "AB2C17",
"energy": -167.17878221,
"energy_per_atom": -4.17946955525,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -167.17878221,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0088312,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:21.118000Z",
"spacegroup": 227
}
]
}