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{
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{
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{
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"structure_string": "Mn4 Ag8 O16\n1.0\n5.588019 0.000000 0.000000\n0.000000 6.974606 0.000000\n0.000000 0.000000 9.895953\nMn Ag O\n4 8 16\ndirect\n0.967340 0.750000 0.314498 Mn\n0.467340 0.250000 0.185502 Mn\n0.032660 0.250000 0.685502 Mn\n0.532660 0.750000 0.814498 Mn\n0.500000 0.500000 0.500000 Ag\n0.000000 0.500000 0.000000 Ag\n0.500000 0.000000 0.500000 Ag\n0.000000 0.000000 0.000000 Ag\n0.017945 0.750000 0.647899 Ag\n0.517945 0.250000 0.852101 Ag\n0.982055 0.250000 0.352101 Ag\n0.482055 0.750000 0.147899 Ag\n0.591875 0.750000 0.639581 O\n0.091875 0.250000 0.860419 O\n0.408125 0.250000 0.360419 O\n0.908125 0.750000 0.139581 O\n0.236395 0.750000 0.849997 O\n0.736395 0.250000 0.650003 O\n0.763605 0.250000 0.150003 O\n0.263605 0.750000 0.349997 O\n0.667499 0.549502 0.883210 O\n0.167499 0.450498 0.616790 O\n0.332501 0.049502 0.116790 O\n0.832501 0.950498 0.383210 O\n0.332501 0.450498 0.116790 O\n0.832501 0.549502 0.383210 O\n0.667499 0.950498 0.883210 O\n0.167499 0.049502 0.616790 O\n",
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{
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{
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"structure_string": "Eu16 Sb24\n1.0\n12.636613 0.000000 0.000000\n0.000000 6.613514 0.000000\n0.000000 0.003147 14.849968\nEu Sb\n16 24\ndirect\n0.779090 0.000576 0.746224 Eu\n0.279090 0.999424 0.753776 Eu\n0.220910 0.999424 0.253776 Eu\n0.720910 0.000576 0.246224 Eu\n0.971628 0.498193 0.752076 Eu\n0.471628 0.501807 0.747924 Eu\n0.028372 0.501807 0.247924 Eu\n0.528372 0.498193 0.252076 Eu\n0.875899 0.252458 0.998275 Eu\n0.375899 0.747542 0.501725 Eu\n0.124101 0.747542 0.001725 Eu\n0.624101 0.252458 0.498275 Eu\n0.873254 0.750857 0.496066 Eu\n0.373254 0.249143 0.003934 Eu\n0.126746 0.249143 0.503934 Eu\n0.626746 0.750857 0.996066 Eu\n0.878261 0.756038 0.930415 Sb\n0.378261 0.243962 0.569585 Sb\n0.121739 0.243962 0.069585 Sb\n0.621739 0.756038 0.430415 Sb\n0.536744 0.949193 0.657564 Sb\n0.036744 0.050807 0.842436 Sb\n0.463256 0.050807 0.342436 Sb\n0.963256 0.949193 0.157564 Sb\n0.042014 0.922615 0.651472 Sb\n0.542014 0.077385 0.848528 Sb\n0.957986 0.077385 0.348528 Sb\n0.457986 0.922615 0.151472 Sb\n0.706996 0.426814 0.845374 Sb\n0.206996 0.573186 0.654626 Sb\n0.293004 0.573186 0.154626 Sb\n0.793004 0.426814 0.345374 Sb\n0.713981 0.557157 0.654955 Sb\n0.213981 0.442843 0.845045 Sb\n0.286019 0.442843 0.345045 Sb\n0.786019 0.557157 0.154955 Sb\n0.872772 0.254508 0.568725 Sb\n0.372772 0.745492 0.931275 Sb\n0.127228 0.745492 0.431275 Sb\n0.627228 0.254508 0.068725 Sb\n",
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"structure_string": "Li8 Mn4 P6 O24\n1.0\n8.376641 0.000000 0.000000\n-4.144670 7.443311 0.000000\n-3.975122 -2.637267 7.911709\nLi Mn P O\n8 4 6 24\ndirect\n0.931432 0.662139 0.854370 Li\n0.194907 0.267610 0.864318 Li\n0.632491 0.941751 0.901860 Li\n0.668695 0.205320 0.408552 Li\n0.331305 0.794680 0.591448 Li\n0.367509 0.058249 0.098140 Li\n0.805093 0.732390 0.135682 Li\n0.068568 0.337861 0.145630 Li\n0.311313 0.650279 0.966007 Mn\n0.283686 0.147011 0.437233 Mn\n0.716314 0.852989 0.562767 Mn\n0.688687 0.349721 0.033993 Mn\n0.805513 0.253115 0.760650 P\n0.214514 0.951898 0.751568 P\n0.496658 0.550108 0.752553 P\n0.503342 0.449892 0.247447 P\n0.785486 0.048102 0.248432 P\n0.194487 0.746885 0.239350 P\n0.359296 0.150573 0.897718 O\n0.696413 0.564186 0.897762 O\n0.748678 0.211964 0.905416 O\n0.983257 0.467536 0.819152 O\n0.888407 0.129340 0.749422 O\n0.612241 0.202441 0.592759 O\n0.998995 0.852009 0.743732 O\n0.320301 0.838894 0.807524 O\n0.334696 0.504402 0.815072 O\n0.616880 0.605659 0.407927 O\n0.429307 0.252162 0.274031 O\n0.799729 0.025739 0.414786 O\n0.200271 0.974261 0.585214 O\n0.570693 0.747838 0.725969 O\n0.383120 0.394341 0.592073 O\n0.665304 0.495598 0.184928 O\n0.679699 0.161106 0.192476 O\n0.001005 0.147991 0.256268 O\n0.387759 0.797559 0.407241 O\n0.111593 0.870660 0.250578 O\n0.016743 0.532464 0.180848 O\n0.251322 0.788036 0.094584 O\n0.303587 0.435814 0.102238 O\n0.640704 0.849427 0.102282 O\n",
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{
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{
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"structure_string": "Li9 Mn2 Co5 O16\n1.0\n3.018682 0.000000 0.000000\n0.446958 9.900170 0.000000\n0.395959 2.097246 9.748938\nLi Mn Co O\n9 2 5 16\ndirect\n0.005773 0.248495 0.125666 Li\n0.503700 0.747527 0.128513 Li\n0.497427 0.244478 0.375789 Li\n0.002149 0.753362 0.373308 Li\n0.996245 0.246189 0.627769 Li\n0.502850 0.757210 0.622136 Li\n0.495596 0.250994 0.873202 Li\n0.996105 0.752088 0.873237 Li\n0.999940 0.000319 0.499781 Li\n0.999896 0.999515 0.000282 Mn\n0.999974 0.501507 0.749445 Mn\n0.500582 0.500596 0.003268 Co\n0.509833 0.000875 0.260648 Co\n0.999884 0.498675 0.250412 Co\n0.499475 0.499364 0.496524 Co\n0.490037 0.999336 0.739372 Co\n0.525605 0.111118 0.074368 O\n0.985563 0.613177 0.069939 O\n0.029034 0.114384 0.307642 O\n0.536298 0.612477 0.315531 O\n0.502729 0.115283 0.582248 O\n0.986746 0.616370 0.564826 O\n0.023127 0.114076 0.818110 O\n0.533957 0.616542 0.820214 O\n0.465311 0.386479 0.184529 O\n0.977724 0.885293 0.182309 O\n0.015343 0.385387 0.431018 O\n0.496697 0.884603 0.417450 O\n0.464977 0.384566 0.679950 O\n0.970051 0.886205 0.692055 O\n0.012789 0.384877 0.934132 O\n0.474583 0.888634 0.926328 O\n",
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{
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"structure_string": "Li9 Mn2 Co5 O16\n1.0\n4.993319 0.000000 0.000000\n0.908849 5.033909 0.000000\n1.075712 1.753103 11.312369\nLi Mn Co O\n9 2 5 16\ndirect\n0.740276 0.563994 0.931445 Li\n0.742689 0.819829 0.680716 Li\n0.267649 0.680927 0.802523 Li\n0.265145 0.931043 0.564472 Li\n0.747712 0.074321 0.444493 Li\n0.748933 0.311781 0.195264 Li\n0.245833 0.434525 0.060627 Li\n0.252559 0.190171 0.322882 Li\n0.504344 0.375220 0.627621 Li\n0.995757 0.997715 0.996595 Mn\n0.002648 0.251031 0.747531 Mn\n0.994789 0.505263 0.508007 Co\n0.998874 0.746980 0.254045 Co\n0.503579 0.628103 0.381257 Co\n0.493236 0.865821 0.123931 Co\n0.497732 0.122750 0.873224 Co\n0.874176 0.680438 0.085854 O\n0.867193 0.932233 0.850645 O\n0.357637 0.806319 0.966137 O\n0.366096 0.045077 0.733219 O\n0.903598 0.163069 0.606885 O\n0.864059 0.423601 0.348302 O\n0.361882 0.553039 0.209056 O\n0.368820 0.323333 0.462164 O\n0.638827 0.431342 0.788403 O\n0.647778 0.720865 0.527388 O\n0.110739 0.568943 0.665026 O\n0.142002 0.829946 0.400044 O\n0.629107 0.942037 0.276209 O\n0.627211 0.188368 0.023188 O\n0.126992 0.310511 0.902055 O\n0.112128 0.081407 0.140791 O\n",
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"elements": [
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"Co",
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],
"chemical_system": "Co-Li-Mn-O",
"density": 4.2222120355685355,
"density_atomic": 0.11253866084178644,
"volume": 284.3467281433845,
"volume_molar": 5.35117506726536,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
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"updated_at": "2021-11-28T01:36:28.544000Z",
"spacegroup": 1
},
{
"id": "mp-778858",
"created_at": "2022-09-04T14:44:17.129109Z",
"structure_string": "Na12 Mn6 P8 O32\n1.0\n3.379701 10.082713 0.000000\n-3.379701 10.082713 0.000000\n0.000000 0.072665 10.936364\nNa Mn P O\n12 6 8 32\ndirect\n0.012594 0.811643 0.556828 Na\n0.179916 0.724026 0.314062 Na\n0.004770 0.487050 0.497618 Na\n0.056597 0.087908 0.348107 Na\n0.087908 0.056597 0.848107 Na\n0.249379 0.888106 0.073970 Na\n0.487050 0.004770 0.997618 Na\n0.724026 0.179916 0.814062 Na\n0.811643 0.012594 0.056828 Na\n0.399496 0.607610 0.737214 Na\n0.607610 0.399496 0.237214 Na\n0.888106 0.249379 0.573970 Na\n0.325966 0.358644 0.243052 Mn\n0.358644 0.325966 0.743052 Mn\n0.503893 0.999699 0.492192 Mn\n0.624472 0.685345 0.246757 Mn\n0.685345 0.624472 0.746757 Mn\n0.999699 0.503893 0.992192 Mn\n0.242083 0.602489 0.981854 P\n0.172496 0.227233 0.246921 P\n0.227233 0.172496 0.746921 P\n0.602489 0.242083 0.481854 P\n0.391548 0.766938 0.501926 P\n0.779007 0.817382 0.236601 P\n0.817382 0.779007 0.736601 P\n0.766938 0.391548 0.001926 P\n0.044786 0.677040 0.984435 O\n0.002670 0.685155 0.265035 O\n0.047600 0.636864 0.704857 O\n0.007815 0.295893 0.718447 O\n0.327609 0.548027 0.116459 O\n0.203446 0.296051 0.136989 O\n0.412617 0.403589 0.898909 O\n0.259081 0.237206 0.356513 O\n0.237206 0.259081 0.856513 O\n0.403589 0.412617 0.398909 O\n0.296051 0.203446 0.636989 O\n0.548027 0.327609 0.616459 O\n0.295893 0.007815 0.218447 O\n0.309823 0.968051 0.493422 O\n0.212112 0.826337 0.556689 O\n0.185719 0.780836 0.927641 O\n0.371611 0.945176 0.779730 O\n0.636864 0.047600 0.204857 O\n0.685155 0.002670 0.765035 O\n0.677040 0.044786 0.484435 O\n0.440236 0.682332 0.367139 O\n0.701865 0.795046 0.346431 O\n0.761722 0.736802 0.127099 O\n0.600181 0.589007 0.086011 O\n0.589007 0.600181 0.586011 O\n0.736802 0.761722 0.627099 O\n0.795046 0.701865 0.846431 O\n0.682332 0.440236 0.867139 O\n0.945176 0.371611 0.279730 O\n0.780836 0.185719 0.427641 O\n0.826337 0.212112 0.056689 O\n0.968051 0.309823 0.993422 O\n",
"nsites": 58,
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"elements": [
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"O"
],
"chemical_system": "Mn-Na-O-P",
"density": 3.0416626288742883,
"density_atomic": 0.07781608113648047,
"volume": 745.3472232593499,
"volume_molar": 7.73894119576371,
"formula_full": "Na12 Mn6 P8 O32",
"formula_reduced": "Na6Mn3(PO4)4",
"formula_anonymous": "A3B4C6D16",
"energy": -416.06861787,
"energy_per_atom": -7.173596859827587,
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"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -384.07661787,
"band_gap": 2.1064,
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"is_magnetic": true,
"total_magnetization": 30.0003593,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:25.468000Z",
"spacegroup": 9
},
{
"id": "mp-1211597",
"created_at": "2022-09-04T14:44:24.890918Z",
"structure_string": "La4 Cu2 Ir2 O12\n1.0\n5.916558 0.000000 0.000000\n0.000000 5.566809 0.000000\n0.000000 5.516859 7.783433\nLa Cu Ir O\n4 2 2 12\ndirect\n0.066875 0.732723 0.750202 La\n0.933125 0.267277 0.249798 La\n0.566875 0.267277 0.749798 La\n0.433125 0.732723 0.250202 La\n0.500000 0.500000 0.000000 Cu\n0.000000 0.500000 0.500000 Cu\n0.500000 0.000000 0.500000 Ir\n0.000000 0.000000 0.000000 Ir\n0.469903 0.847977 0.750953 O\n0.530097 0.152023 0.249047 O\n0.969903 0.152023 0.749047 O\n0.030097 0.847977 0.250953 O\n0.787017 0.763201 0.555368 O\n0.212983 0.236799 0.444632 O\n0.287017 0.236799 0.944632 O\n0.712983 0.763201 0.055368 O\n0.310863 0.653310 0.548460 O\n0.689137 0.346690 0.451540 O\n0.810863 0.346690 0.951540 O\n0.189137 0.653310 0.048460 O\n",
"nsites": 20,
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"elements": [
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],
"chemical_system": "Cu-Ir-La-O",
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"volume": 256.3578604400175,
"volume_molar": 7.719115602511104,
"formula_full": "La4 Cu2 Ir2 O12",
"formula_reduced": "La2CuIrO6",
"formula_anonymous": "ABC2D6",
"energy": -154.75997694,
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"updated_at": "2021-11-28T01:36:41.378000Z",
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}
]
}