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{
"id": "mp-1209362",
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"structure_string": "Rb4 Gd8 Cl28\n1.0\n7.067613 0.000000 0.000000\n0.000000 12.861102 0.000000\n0.000000 0.000000 13.249689\nRb Gd Cl\n4 8 28\ndirect\n0.250000 0.804909 0.042021 Rb\n0.750000 0.195091 0.957979 Rb\n0.750000 0.304909 0.457979 Rb\n0.250000 0.695091 0.542021 Rb\n0.250000 0.459942 0.236611 Gd\n0.750000 0.540058 0.763389 Gd\n0.750000 0.959942 0.263389 Gd\n0.250000 0.040058 0.736611 Gd\n0.250000 0.157104 0.249615 Gd\n0.750000 0.842896 0.750385 Gd\n0.750000 0.657104 0.250385 Gd\n0.250000 0.342896 0.749615 Gd\n0.009038 0.306282 0.173878 Cl\n0.990962 0.693718 0.826122 Cl\n0.990962 0.806282 0.326122 Cl\n0.509038 0.693718 0.826122 Cl\n0.009038 0.193718 0.673878 Cl\n0.490962 0.306282 0.173878 Cl\n0.490962 0.193718 0.673878 Cl\n0.509038 0.806282 0.326122 Cl\n0.009797 0.577937 0.119456 Cl\n0.990203 0.422063 0.880544 Cl\n0.990203 0.077937 0.380544 Cl\n0.509797 0.422063 0.880544 Cl\n0.009797 0.922063 0.619456 Cl\n0.490203 0.577937 0.119456 Cl\n0.490203 0.922063 0.619456 Cl\n0.509797 0.077937 0.380544 Cl\n0.010319 0.039164 0.130725 Cl\n0.989681 0.960836 0.869275 Cl\n0.989681 0.539164 0.369275 Cl\n0.510319 0.960836 0.869275 Cl\n0.010319 0.460836 0.630725 Cl\n0.489681 0.039164 0.130725 Cl\n0.489681 0.460836 0.630725 Cl\n0.510319 0.539164 0.369275 Cl\n0.250000 0.312587 0.394217 Cl\n0.750000 0.687413 0.605783 Cl\n0.750000 0.812587 0.105783 Cl\n0.250000 0.187413 0.894217 Cl\n",
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{
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"formula_full": "Sr4 Gd8 Be4 O20",
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{
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"structure_string": "Gd8 Hf4 O20\n1.0\n3.791207 0.000000 0.000000\n0.000000 10.871424 0.000000\n0.000000 0.000000 11.706877\nGd Hf O\n8 4 20\ndirect\n0.750000 0.117643 0.278011 Gd\n0.750000 0.130234 0.939258 Gd\n0.250000 0.369766 0.439258 Gd\n0.250000 0.382357 0.778011 Gd\n0.750000 0.617643 0.221989 Gd\n0.750000 0.630234 0.560742 Gd\n0.250000 0.869766 0.060742 Gd\n0.250000 0.882357 0.721989 Gd\n0.750000 0.174566 0.616544 Hf\n0.250000 0.325434 0.116544 Hf\n0.750000 0.674566 0.883456 Hf\n0.250000 0.825434 0.383456 Hf\n0.250000 0.005068 0.895892 O\n0.750000 0.001333 0.657234 O\n0.750000 0.229363 0.450725 O\n0.250000 0.245768 0.613569 O\n0.250000 0.244609 0.271573 O\n0.750000 0.255391 0.771573 O\n0.750000 0.254232 0.113569 O\n0.250000 0.270637 0.950725 O\n0.250000 0.498667 0.157234 O\n0.750000 0.494932 0.395892 O\n0.250000 0.505068 0.604108 O\n0.750000 0.501333 0.842766 O\n0.750000 0.729363 0.049275 O\n0.250000 0.745768 0.886431 O\n0.250000 0.744609 0.228427 O\n0.750000 0.755391 0.728427 O\n0.750000 0.754232 0.386431 O\n0.250000 0.770637 0.549275 O\n0.250000 0.998667 0.342766 O\n0.750000 0.994932 0.104108 O\n",
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{
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"created_at": "2022-09-04T14:48:17.040809Z",
"structure_string": "Gd8 Zr8 O28\n1.0\n6.985506 0.000000 0.000000\n0.000000 7.509094 0.000000\n0.000000 1.842957 12.036943\nGd Zr O\n8 8 28\ndirect\n0.889957 0.524611 0.638731 Gd\n0.389957 0.475389 0.861269 Gd\n0.679351 0.745923 0.386961 Gd\n0.179351 0.254077 0.113039 Gd\n0.820649 0.745923 0.886961 Gd\n0.320649 0.254077 0.613039 Gd\n0.610043 0.524611 0.138731 Gd\n0.110043 0.475389 0.361269 Gd\n0.858390 0.248969 0.898412 Zr\n0.358390 0.751031 0.601588 Zr\n0.112404 0.947542 0.386241 Zr\n0.612404 0.052458 0.113759 Zr\n0.387596 0.947542 0.886241 Zr\n0.887596 0.052458 0.613759 Zr\n0.641610 0.248969 0.398412 Zr\n0.141610 0.751031 0.101588 Zr\n0.680021 0.006894 0.935886 O\n0.228981 0.523573 0.674697 O\n0.103150 0.377649 0.931833 O\n0.060954 0.813083 0.252079 O\n0.606810 0.802257 0.202854 O\n0.603150 0.622351 0.568167 O\n0.728981 0.476427 0.825303 O\n0.998967 0.687436 0.471174 O\n0.381189 0.839302 0.423731 O\n0.439046 0.813083 0.752079 O\n0.180021 0.993106 0.564114 O\n0.893190 0.802257 0.702854 O\n0.501033 0.687436 0.971174 O\n0.118811 0.839302 0.923731 O\n0.881189 0.160698 0.076269 O\n0.498967 0.312564 0.028826 O\n0.106810 0.197743 0.297146 O\n0.819979 0.006894 0.435886 O\n0.560954 0.186917 0.247921 O\n0.618811 0.160698 0.576269 O\n0.001033 0.312564 0.528826 O\n0.271019 0.523573 0.174697 O\n0.396850 0.377649 0.431833 O\n0.393190 0.197743 0.797146 O\n0.939046 0.186917 0.747921 O\n0.896850 0.622351 0.068167 O\n0.771019 0.476427 0.325303 O\n0.319979 0.993106 0.064114 O\n",
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{
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"structure_string": "Ce8 Gd8 O28\n1.0\n5.512472 7.785468 0.000000\n-5.512472 7.785468 0.000000\n0.000000 7.784792 7.807630\nCe Gd O\n8 8 28\ndirect\n0.747092 0.750708 0.227886 Ce\n0.023931 0.522377 0.475979 Ce\n0.771919 0.228081 0.500000 Ce\n0.249292 0.252908 0.772114 Ce\n0.477623 0.976069 0.524021 Ce\n0.725668 0.274332 0.000000 Ce\n0.024539 0.999509 0.250025 Ce\n0.000491 0.975461 0.749975 Ce\n0.745671 0.748649 0.753725 Gd\n0.500196 0.998863 0.001037 Gd\n0.251917 0.748083 0.500000 Gd\n0.251351 0.254329 0.246275 Gd\n0.001137 0.499804 0.998963 Gd\n0.253224 0.746776 0.000000 Gd\n0.475996 0.499259 0.774256 Gd\n0.500741 0.524004 0.225744 Gd\n0.492157 0.748945 0.750395 O\n0.498429 0.258422 0.000855 O\n0.249235 0.494094 0.757592 O\n0.251055 0.507843 0.249605 O\n0.741578 0.501571 0.999145 O\n0.505906 0.750765 0.242408 O\n0.009859 0.756902 0.487437 O\n0.003033 0.237654 0.255264 O\n0.245957 0.006552 0.007089 O\n0.243098 0.990141 0.512563 O\n0.762346 0.996967 0.744736 O\n0.993448 0.754043 0.992911 O\n0.519241 0.263370 0.710036 O\n0.538043 0.756747 0.475437 O\n0.776733 0.479821 0.728995 O\n0.736630 0.480759 0.289964 O\n0.243253 0.461957 0.524563 O\n0.520179 0.223267 0.271005 O\n0.982266 0.231695 0.998464 O\n0.960341 0.748010 0.269930 O\n0.730503 0.020558 0.482668 O\n0.768305 0.017734 0.001536 O\n0.251990 0.039659 0.730070 O\n0.979442 0.269497 0.517332 O\n0.239858 0.500223 0.009085 O\n0.499777 0.760142 0.990915 O\n0.253971 0.999969 0.250960 O\n0.000031 0.746029 0.749040 O\n",
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{
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{
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"created_at": "2022-09-04T14:42:45.447120Z",
"structure_string": "Li8 Fe12 Ni4 O32\n1.0\n8.342008 0.000000 0.000000\n0.017636 8.403721 0.000000\n0.017601 0.026558 8.409926\nLi Fe Ni O\n8 12 4 32\ndirect\n0.875399 0.124622 0.621323 Li\n0.753599 0.256557 0.258988 Li\n0.252044 0.249017 0.752498 Li\n0.123891 0.376472 0.125070 Li\n0.623393 0.625382 0.376595 Li\n0.751195 0.751200 0.755611 Li\n0.253122 0.751373 0.256795 Li\n0.378379 0.874864 0.873534 Li\n0.620727 0.121451 0.873078 Fe\n0.379993 0.126187 0.121762 Fe\n0.124288 0.123109 0.378013 Fe\n0.876691 0.373642 0.874042 Fe\n0.623123 0.377490 0.617147 Fe\n0.372913 0.380119 0.370900 Fe\n0.876707 0.618737 0.125387 Fe\n0.125384 0.623354 0.879960 Fe\n0.377316 0.624008 0.623899 Fe\n0.621162 0.874743 0.125544 Fe\n0.873725 0.874837 0.377581 Fe\n0.122917 0.879030 0.627496 Fe\n0.498336 0.001110 0.503311 Ni\n0.502026 0.500927 0.999544 Ni\n0.996290 0.499048 0.494353 Ni\n0.998736 0.003122 0.996543 Ni\n0.127221 0.096529 0.620735 O\n0.903323 0.110496 0.367520 O\n0.606988 0.122279 0.118490 O\n0.399882 0.123344 0.888549 O\n0.156804 0.112485 0.127908 O\n0.359263 0.134277 0.365830 O\n0.623589 0.147607 0.632352 O\n0.849915 0.138181 0.877119 O\n0.131051 0.349953 0.378019 O\n0.374296 0.365252 0.137909 O\n0.632613 0.361424 0.857196 O\n0.849007 0.379081 0.631087 O\n0.613509 0.375639 0.400614 O\n0.392926 0.384267 0.617011 O\n0.103183 0.389437 0.868251 O\n0.873368 0.401105 0.113523 O\n0.372522 0.610612 0.402351 O\n0.610474 0.603579 0.626838 O\n0.879461 0.615613 0.897189 O\n0.101458 0.629631 0.113094 O\n0.361664 0.620599 0.853563 O\n0.133055 0.644470 0.635425 O\n0.875236 0.633861 0.347488 O\n0.646886 0.635571 0.124202 O\n0.355068 0.857065 0.623986 O\n0.123110 0.863775 0.854681 O\n0.859077 0.859625 0.128515 O\n0.638061 0.879115 0.359420 O\n0.898754 0.871080 0.611724 O\n0.119228 0.890077 0.393781 O\n0.402215 0.885334 0.124419 O\n0.625517 0.898238 0.892160 O\n",
"nsites": 56,
"nelements": 4,
"elements": [
"Li",
"Fe",
"Ni",
"O"
],
"chemical_system": "Fe-Li-Ni-O",
"density": 4.147124861086575,
"density_atomic": 0.09498469335958291,
"volume": 589.5686770077909,
"volume_molar": 6.340117072549808,
"formula_full": "Li8 Fe12 Ni4 O32",
"formula_reduced": "Li2Fe3NiO8",
"formula_anonymous": "AB2C3D8",
"energy": -383.11552069,
"energy_per_atom": -6.841348583749999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -323.89552069,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 56.0000002,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:12.090000Z",
"spacegroup": 1
},
{
"id": "mp-849566",
"created_at": "2022-09-04T14:42:14.187262Z",
"structure_string": "Li8 Mn12 B12 O36\n1.0\n8.275428 0.000000 0.000000\n4.102953 7.840465 0.000000\n4.106245 2.772782 11.626314\nLi Mn B O\n8 12 12 36\ndirect\n0.014436 0.084500 0.195982 Li\n0.278714 0.411510 0.298245 Li\n0.014941 0.588718 0.692334 Li\n0.027668 0.839662 0.440623 Li\n0.276678 0.896596 0.802825 Li\n0.697669 0.385773 0.631942 Li\n0.694434 0.135678 0.883031 Li\n0.707644 0.888558 0.129559 Li\n0.637925 0.022856 0.344805 Mn\n0.622284 0.296270 0.095607 Mn\n0.359762 0.238067 0.745290 Mn\n0.372329 0.483135 0.497543 Mn\n0.393584 0.738538 0.247812 Mn\n0.998507 0.480912 0.158334 Mn\n0.992673 0.241032 0.412354 Mn\n0.634864 0.779403 0.592126 Mn\n0.648377 0.523498 0.843411 Mn\n0.354207 0.989513 0.997883 Mn\n0.994138 0.723556 0.909765 Mn\n0.996088 0.975076 0.657684 Mn\n0.334612 0.123169 0.210026 B\n0.011260 0.755170 0.246165 B\n0.000024 0.507247 0.503040 B\n0.333574 0.871680 0.453457 B\n0.333293 0.623705 0.708890 B\n0.672250 0.378041 0.281576 B\n0.659823 0.627591 0.051907 B\n0.338245 0.365111 0.960855 B\n0.675438 0.124646 0.540829 B\n0.982300 0.007562 0.002249 B\n0.993418 0.247435 0.747969 B\n0.664936 0.871425 0.793535 B\n0.075992 0.067472 0.039346 O\n0.144587 0.201766 0.235322 O\n0.105990 0.602691 0.208010 O\n0.100611 0.094558 0.709927 O\n0.106065 0.377209 0.443403 O\n0.078297 0.340454 0.760621 O\n0.084919 0.594707 0.525637 O\n0.105409 0.826813 0.276581 O\n0.442404 0.197752 0.222517 O\n0.787236 0.077763 0.024686 O\n0.139304 0.709163 0.732012 O\n0.144137 0.963913 0.483774 O\n0.478534 0.472167 0.307042 O\n0.467702 0.715019 0.088304 O\n0.485566 0.211599 0.568560 O\n0.152478 0.467197 0.989124 O\n0.393154 0.730659 0.403337 O\n0.738076 0.236097 0.229866 O\n0.403594 0.223782 0.912624 O\n0.425464 0.968360 0.171463 O\n0.415789 0.479458 0.661301 O\n0.082504 0.876481 0.942067 O\n0.462481 0.911493 0.471560 O\n0.439563 0.685090 0.734374 O\n0.792716 0.421418 0.304096 O\n0.782723 0.684160 0.062392 O\n0.791721 0.179269 0.564739 O\n0.470636 0.406320 0.978746 O\n0.799465 0.306108 0.773527 O\n0.810611 0.553422 0.541541 O\n0.820716 0.840232 0.255681 O\n0.471838 0.952181 0.823281 O\n0.722391 0.483364 0.006483 O\n0.745335 0.730321 0.740866 O\n0.753014 0.982850 0.489166 O\n0.779185 0.928023 0.815360 O\n",
"nsites": 68,
"nelements": 4,
"elements": [
"Li",
"Mn",
"B",
"O"
],
"chemical_system": "B-Li-Mn-O",
"density": 3.1269033337359837,
"density_atomic": 0.0901435338947536,
"volume": 754.3524983100051,
"volume_molar": 6.680613128647813,
"formula_full": "Li8 Mn12 B12 O36",
"formula_reduced": "Li2Mn3(BO3)3",
"formula_anonymous": "A2B3C3D9",
"energy": -549.11471571,
"energy_per_atom": -8.075216407500001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -504.36671571,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 56.0000002,
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"updated_at": "2021-11-28T01:35:47.842000Z",
"spacegroup": 1
}
]
}