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{
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{
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"structure_string": "Zr4 Al4 Ir4\n1.0\n2.696540 -4.619150 0.000000\n2.696540 4.619150 0.000000\n0.000000 0.000000 8.290068\nZr Al Ir\n4 4 4\ndirect\n0.334637 0.665363 0.208187 Zr\n0.670231 0.329769 0.322501 Zr\n0.670231 0.329769 0.677499 Zr\n0.334637 0.665363 0.791813 Zr\n0.994421 0.005579 0.254716 Al\n0.994421 0.005579 0.745284 Al\n0.828797 0.655219 0.000000 Al\n0.344781 0.171203 0.000000 Al\n0.830485 0.169515 0.000000 Ir\n0.169527 0.337977 0.500000 Ir\n0.662023 0.830473 0.500000 Ir\n0.166201 0.833799 0.500000 Ir\n",
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"formula_full": "Zr4 Al4 Ir4",
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{
"id": "mp-1516939",
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"structure_string": "Ba1 Na1 Hf1 Bi1 O6\n1.0\n0.000000 -4.194561 -4.194561\n4.194561 0.000000 -4.194561\n4.194561 -4.194561 0.000000\nBa Na Hf Bi O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Na\n0.500000 0.500000 0.500000 Hf\n0.000000 0.000000 0.000000 Bi\n0.747050 0.252950 0.252950 O\n0.252950 0.747050 0.747050 O\n0.747050 0.252950 0.747050 O\n0.252950 0.747050 0.252950 O\n0.747050 0.747050 0.252950 O\n0.252950 0.252950 0.747050 O\n",
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{
"id": "mp-1201754",
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"structure_string": "Np8 H8 Se4 O40\n1.0\n10.539659 0.000000 0.000000\n0.000000 6.011511 0.000000\n-1.491351 0.000000 13.458167\nNp H Se O\n8 8 4 40\ndirect\n0.102224 0.207874 0.187480 Np\n0.897776 0.707874 0.312520 Np\n0.897776 0.792126 0.812520 Np\n0.102224 0.292126 0.687480 Np\n0.386697 0.720116 0.172744 Np\n0.613303 0.220116 0.327256 Np\n0.613303 0.279884 0.827256 Np\n0.386697 0.779884 0.672744 Np\n0.046012 0.292246 0.456700 H\n0.953988 0.792246 0.043300 H\n0.953988 0.707754 0.543300 H\n0.046012 0.207754 0.956700 H\n0.144720 0.482442 0.483974 H\n0.855280 0.982442 0.016026 H\n0.855280 0.517558 0.516026 H\n0.144720 0.017558 0.983974 H\n0.241640 0.899552 0.400148 Se\n0.758360 0.399552 0.099852 Se\n0.758360 0.100448 0.599852 Se\n0.241640 0.600448 0.900148 Se\n0.017118 0.939116 0.206024 O\n0.982882 0.439116 0.293976 O\n0.982882 0.060884 0.793976 O\n0.017118 0.560884 0.706024 O\n0.095627 0.806269 0.420589 O\n0.904373 0.306269 0.079411 O\n0.904373 0.193731 0.579411 O\n0.095627 0.693731 0.920589 O\n0.112302 0.342292 0.507557 O\n0.887698 0.842292 0.992443 O\n0.887698 0.657708 0.492443 O\n0.112302 0.157708 0.007557 O\n0.188032 0.468493 0.170139 O\n0.811968 0.968493 0.329861 O\n0.811968 0.531507 0.829861 O\n0.188032 0.031507 0.670139 O\n0.272991 0.957154 0.145034 O\n0.727009 0.457154 0.354966 O\n0.727009 0.042846 0.854966 O\n0.272991 0.542846 0.645034 O\n0.310127 0.708295 0.332916 O\n0.689873 0.208295 0.167084 O\n0.689873 0.291705 0.667084 O\n0.310127 0.791705 0.832916 O\n0.326505 0.549933 0.007153 O\n0.673495 0.049933 0.492847 O\n0.673495 0.450067 0.992847 O\n0.326505 0.950067 0.507153 O\n0.522539 0.964790 0.286889 O\n0.477461 0.464790 0.213111 O\n0.477461 0.035210 0.713111 O\n0.522539 0.535210 0.786889 O\n0.507763 0.822275 0.095942 O\n0.492237 0.322275 0.404058 O\n0.492237 0.177725 0.904058 O\n0.507763 0.677725 0.595942 O\n0.776173 0.639270 0.165417 O\n0.223827 0.139270 0.334583 O\n0.223827 0.360730 0.834583 O\n0.776173 0.860730 0.665417 O\n",
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"formula_full": "Np8 H8 Se4 O40",
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{
"id": "mp-1188828",
"created_at": "2022-09-04T14:44:11.421088Z",
"structure_string": "Ba4 Br8 O4\n1.0\n4.777695 0.000000 0.000000\n0.000000 9.031214 0.000000\n0.000000 0.000000 10.887149\nBa Br O\n4 8 4\ndirect\n0.250000 0.231415 0.891130 Ba\n0.250000 0.731415 0.608870 Ba\n0.750000 0.768585 0.108870 Ba\n0.750000 0.268585 0.391130 Ba\n0.750000 0.132327 0.098971 Br\n0.750000 0.632327 0.401029 Br\n0.250000 0.867673 0.901029 Br\n0.250000 0.367673 0.598971 Br\n0.750000 0.051096 0.679292 Br\n0.750000 0.551096 0.820708 Br\n0.250000 0.948904 0.320708 Br\n0.250000 0.448904 0.179292 Br\n0.750000 0.351536 0.847454 O\n0.750000 0.851536 0.652546 O\n0.250000 0.648464 0.152546 O\n0.250000 0.148464 0.347454 O\n",
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{
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"structure_string": "Nd4 Mn3 Ni1 O12\n1.0\n5.462759 0.000000 0.000000\n0.056231 5.667869 0.000000\n0.050484 0.025139 7.809592\nNd Mn Ni O\n4 3 1 12\ndirect\n0.487693 0.554413 0.752508 Nd\n0.015801 0.058925 0.753964 Nd\n0.512307 0.445587 0.247492 Nd\n0.984199 0.941075 0.246036 Nd\n0.500000 0.000000 0.500000 Mn\n0.000000 0.500000 0.500000 Mn\n0.500000 0.000000 0.000000 Mn\n0.000000 0.500000 0.000000 Ni\n0.215171 0.801119 0.955582 O\n0.292484 0.298268 0.548450 O\n0.782706 0.194767 0.450436 O\n0.696848 0.715308 0.046840 O\n0.784829 0.198881 0.044418 O\n0.707516 0.701732 0.451550 O\n0.217294 0.805233 0.549564 O\n0.303152 0.284692 0.953160 O\n0.591498 0.975332 0.757246 O\n0.913537 0.477627 0.743363 O\n0.408502 0.024668 0.242754 O\n0.086463 0.522373 0.256637 O\n",
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{
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"structure_string": "La2 Ti2 Nb2 O12\n1.0\n4.473578 5.638809 0.000000\n-4.473578 5.638809 0.000000\n0.000000 2.263374 4.816563\nLa Ti Nb O\n2 2 2 12\ndirect\n0.189129 0.810871 0.500000 La\n0.811574 0.188426 0.000000 La\n0.651138 0.816542 0.799872 Ti\n0.183458 0.348862 0.200128 Ti\n0.350492 0.188580 0.695754 Nb\n0.811420 0.649508 0.304246 Nb\n0.898560 0.821447 0.900963 O\n0.178553 0.101440 0.099037 O\n0.099930 0.179903 0.595512 O\n0.820097 0.900070 0.404488 O\n0.556086 0.722218 0.209654 O\n0.277782 0.443914 0.790346 O\n0.440774 0.280032 0.282510 O\n0.719968 0.559226 0.717490 O\n0.115096 0.596705 0.278396 O\n0.403295 0.884904 0.721604 O\n0.887945 0.395296 0.222166 O\n0.604704 0.112055 0.777834 O\n",
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{
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"id": "mp-26854",
"created_at": "2022-09-04T14:44:11.450313Z",
"structure_string": "Cr4 P8 O28\n1.0\n6.546937 0.000000 -2.620667\n0.000000 8.196780 0.000000\n0.006525 0.000000 8.832318\nCr P O\n4 8 28\ndirect\n0.377397 0.085532 0.612644 Cr\n0.622603 0.914468 0.387356 Cr\n0.122603 0.585532 0.887356 Cr\n0.877397 0.414468 0.112643 Cr\n0.178379 0.729779 0.247231 P\n0.424414 0.239974 0.961120 P\n0.678379 0.770221 0.747231 P\n0.924414 0.260026 0.461120 P\n0.321621 0.229779 0.252769 P\n0.075586 0.739974 0.538880 P\n0.575586 0.760026 0.038880 P\n0.821621 0.270221 0.752769 P\n0.370622 0.155722 0.104510 O\n0.564310 0.615220 0.680010 O\n0.064310 0.884780 0.180010 O\n0.307394 0.400354 0.916630 O\n0.629378 0.844278 0.895490 O\n0.392275 0.083087 0.377155 O\n0.692606 0.599646 0.083370 O\n0.362938 0.108518 0.830487 O\n0.156007 0.234300 0.527614 O\n0.607725 0.916913 0.622845 O\n0.892275 0.416913 0.877155 O\n0.910421 0.747638 0.811187 O\n0.589579 0.247638 0.688813 O\n0.870622 0.344278 0.604510 O\n0.107725 0.583087 0.122845 O\n0.935690 0.115220 0.819990 O\n0.089579 0.252362 0.188813 O\n0.637062 0.891482 0.169513 O\n0.656007 0.265700 0.027614 O\n0.343993 0.734300 0.972386 O\n0.192606 0.900354 0.583370 O\n0.862938 0.391482 0.330487 O\n0.137062 0.608518 0.669513 O\n0.435690 0.384780 0.319990 O\n0.410421 0.752362 0.311187 O\n0.807394 0.099646 0.416630 O\n0.843993 0.765700 0.472386 O\n0.129378 0.655722 0.395490 O\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Cr",
"P",
"O"
],
"chemical_system": "Cr-O-P",
"density": 3.165312246899369,
"density_atomic": 0.0843675511307282,
"volume": 474.1159304010102,
"volume_molar": 7.137982173583116,
"formula_full": "Cr4 P8 O28",
"formula_reduced": "CrP2O7",
"formula_anonymous": "AB2C7",
"energy": -315.04622225,
"energy_per_atom": -7.8761555562500005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -287.81422225,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.998952,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:33.446000Z",
"spacegroup": 14
},
{
"id": "mp-1205446",
"created_at": "2022-09-04T14:44:11.052415Z",
"structure_string": "Hg32 Br12 O16\n1.0\n6.492337 0.000000 0.000000\n0.000000 7.026835 0.000000\n0.000000 3.613163 32.035653\nHg Br O\n32 12 16\ndirect\n0.131049 0.863273 0.493249 Hg\n0.368951 0.863273 0.993249 Hg\n0.868951 0.136727 0.506751 Hg\n0.631049 0.136727 0.006751 Hg\n0.669340 0.592561 0.460890 Hg\n0.830660 0.592561 0.960890 Hg\n0.330660 0.407439 0.539110 Hg\n0.169340 0.407439 0.039110 Hg\n0.676551 0.823808 0.391300 Hg\n0.823449 0.823808 0.891300 Hg\n0.323449 0.176192 0.608700 Hg\n0.176551 0.176192 0.108700 Hg\n0.129810 0.453747 0.429960 Hg\n0.370190 0.453747 0.929960 Hg\n0.870190 0.546253 0.570040 Hg\n0.629810 0.546253 0.070040 Hg\n0.924296 0.272602 0.376423 Hg\n0.575704 0.272602 0.876423 Hg\n0.075704 0.727398 0.623577 Hg\n0.424296 0.727398 0.123577 Hg\n0.911552 0.010030 0.287069 Hg\n0.588448 0.010030 0.787069 Hg\n0.088448 0.989970 0.712931 Hg\n0.411552 0.989970 0.212931 Hg\n0.132033 0.572818 0.280284 Hg\n0.367967 0.572818 0.780284 Hg\n0.867967 0.427182 0.719716 Hg\n0.632033 0.427182 0.219716 Hg\n0.432554 0.190340 0.321901 Hg\n0.067446 0.190340 0.821901 Hg\n0.567446 0.809660 0.678099 Hg\n0.932554 0.809660 0.178099 Hg\n0.498760 0.174558 0.443917 Br\n0.001240 0.174558 0.943917 Br\n0.501240 0.825442 0.556083 Br\n0.998760 0.825442 0.056083 Br\n0.182334 0.840785 0.370890 Br\n0.317666 0.840785 0.870890 Br\n0.817666 0.159215 0.629110 Br\n0.682334 0.159215 0.129110 Br\n0.648782 0.601523 0.311622 Br\n0.851218 0.601523 0.811622 Br\n0.351218 0.398477 0.688378 Br\n0.148782 0.398477 0.188378 Br\n0.271986 0.592231 0.480206 O\n0.228014 0.592231 0.980206 O\n0.728014 0.407769 0.519794 O\n0.771986 0.407769 0.019794 O\n0.724136 0.077676 0.342007 O\n0.775864 0.077676 0.842007 O\n0.275864 0.922324 0.657993 O\n0.224136 0.922324 0.157993 O\n0.108624 0.849242 0.250240 O\n0.391376 0.849242 0.750240 O\n0.891376 0.150758 0.749760 O\n0.608624 0.150758 0.249760 O\n0.135164 0.291196 0.307827 O\n0.364836 0.291196 0.807827 O\n0.864836 0.708804 0.692173 O\n0.635164 0.708804 0.192173 O\n",
"nsites": 60,
"nelements": 3,
"elements": [
"Hg",
"Br",
"O"
],
"chemical_system": "Br-Hg-O",
"density": 8.67342926879744,
"density_atomic": 0.04105413053747374,
"volume": 1461.4850981981626,
"volume_molar": 14.668781633319597,
"formula_full": "Hg32 Br12 O16",
"formula_reduced": "Hg8Br3O4",
"formula_anonymous": "A3B4C8",
"energy": -145.89521449,
"energy_per_atom": -2.4315869081666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -128.49521449,
"band_gap": 0.6139,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0107937,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:26.989000Z",
"spacegroup": 14
}
]
}