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{
"id": "mp-756625",
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"structure_string": "Li4 Mn3 Fe1 O8\n1.0\n5.173504 -2.965145 0.000000\n5.173504 2.965145 0.000000\n3.474059 0.000000 4.846457\nLi Mn Fe O\n4 3 1 8\ndirect\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.500000 Li\n0.500000 0.000000 0.000000 Li\n0.000000 0.500000 0.000000 Li\n0.500000 0.500000 0.000000 Mn\n0.000000 0.500000 0.500000 Mn\n0.500000 0.000000 0.500000 Mn\n0.000000 0.000000 0.000000 Fe\n0.244760 0.244760 0.244760 O\n0.761466 0.761466 0.262843 O\n0.262843 0.761466 0.761466 O\n0.755240 0.755240 0.755240 O\n0.761466 0.262843 0.761466 O\n0.238534 0.238534 0.737157 O\n0.737157 0.238534 0.238534 O\n0.238534 0.737157 0.238534 O\n",
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{
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"structure_string": "Li4 Mn1 Te3 O12\n1.0\n5.200190 0.000000 0.000000\n0.014923 5.486060 0.000000\n0.035132 0.551173 7.620344\nLi Mn Te O\n4 1 3 12\ndirect\n0.992931 0.509499 0.223532 Li\n0.504379 0.986675 0.770865 Li\n0.006460 0.520091 0.772322 Li\n0.497644 0.981970 0.225034 Li\n0.001564 0.938044 0.964060 Mn\n0.002175 0.922950 0.462361 Te\n0.497642 0.424337 0.961766 Te\n0.499536 0.420650 0.464214 Te\n0.872728 0.900447 0.690881 O\n0.804443 0.226328 0.379561 O\n0.639245 0.404216 0.699030 O\n0.365446 0.396402 0.221368 O\n0.804743 0.596057 0.006250 O\n0.309704 0.715206 0.895149 O\n0.692455 0.716736 0.378689 O\n0.126428 0.891949 0.232638 O\n0.664733 0.113552 0.008516 O\n0.328154 0.096457 0.524367 O\n0.207572 0.242664 0.889424 O\n0.182018 0.590974 0.527575 O\n",
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{
"id": "mp-756628",
"created_at": "2022-09-04T14:42:04.683471Z",
"structure_string": "Li8 Nb2 O8\n1.0\n3.528584 -4.239448 0.000000\n3.528584 4.239448 0.000000\n0.000000 0.000000 6.540489\nLi Nb O\n8 2 8\ndirect\n0.843969 0.156031 0.000000 Li\n0.843969 0.156031 0.500000 Li\n0.864057 0.580139 0.250000 Li\n0.419861 0.135943 0.750000 Li\n0.580139 0.864057 0.250000 Li\n0.135943 0.419861 0.750000 Li\n0.156031 0.843969 0.000000 Li\n0.156031 0.843969 0.500000 Li\n0.652010 0.652010 0.750000 Nb\n0.347990 0.347990 0.250000 Nb\n0.665912 0.233728 0.250000 O\n0.766272 0.334088 0.750000 O\n0.219142 0.219142 0.510979 O\n0.219142 0.219142 0.989021 O\n0.780858 0.780858 0.010979 O\n0.780858 0.780858 0.489021 O\n0.233728 0.665912 0.250000 O\n0.334088 0.766272 0.750000 O\n",
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{
"id": "mp-756629",
"created_at": "2022-09-04T14:39:41.597555Z",
"structure_string": "Li5 Mn1 F8\n1.0\n-2.857924 2.917845 4.446329\n2.857924 -2.917845 4.446329\n2.857924 2.917845 -4.446329\nLi Mn F\n5 1 8\ndirect\n0.500000 0.000000 0.000000 Li\n0.500000 0.500000 0.500000 Li\n0.500000 0.000000 0.500000 Li\n0.000000 0.000000 0.500000 Li\n0.000000 0.500000 0.000000 Li\n0.000000 0.000000 0.000000 Mn\n0.725813 0.225813 0.500000 F\n0.232992 0.227182 0.460174 F\n0.761258 0.761258 0.000000 F\n0.232992 0.772818 0.005811 F\n0.767008 0.227182 0.994189 F\n0.238742 0.238742 0.000000 F\n0.767008 0.772818 0.539826 F\n0.274187 0.774187 0.500000 F\n",
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{
"id": "mp-756630",
"created_at": "2022-09-04T14:40:13.544061Z",
"structure_string": "Dy4 Al4 O12\n1.0\n5.219458 0.000000 0.000000\n0.000000 5.375738 0.000000\n0.000000 0.000000 7.448725\nDy Al O\n4 4 12\ndirect\n0.013369 0.946119 0.750000 Dy\n0.486631 0.446119 0.750000 Dy\n0.513369 0.553881 0.250000 Dy\n0.986631 0.053881 0.250000 Dy\n0.000000 0.500000 0.000000 Al\n0.000000 0.500000 0.500000 Al\n0.500000 0.000000 0.000000 Al\n0.500000 0.000000 0.500000 Al\n0.087556 0.477028 0.250000 O\n0.206794 0.206704 0.546245 O\n0.206794 0.206704 0.953755 O\n0.293206 0.706704 0.546245 O\n0.293206 0.706704 0.953755 O\n0.412444 0.977028 0.250000 O\n0.587556 0.022972 0.750000 O\n0.706794 0.293296 0.046245 O\n0.706794 0.293296 0.453755 O\n0.793206 0.793296 0.046245 O\n0.793206 0.793296 0.453755 O\n0.912444 0.522972 0.750000 O\n",
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{
"id": "mp-756631",
"created_at": "2022-09-04T14:42:09.302425Z",
"structure_string": "Nb4 P4 O18\n1.0\n3.330332 -4.346955 0.000000\n3.330332 4.346955 0.000000\n0.000000 0.000000 11.832999\nNb P O\n4 4 18\ndirect\n0.203736 0.796264 0.559982 Nb\n0.796264 0.203736 0.440018 Nb\n0.296264 0.703736 0.059982 Nb\n0.703736 0.296264 0.940018 Nb\n0.105473 0.894527 0.852705 P\n0.894527 0.105473 0.147295 P\n0.394527 0.605473 0.352705 P\n0.605473 0.394527 0.647295 P\n0.632275 0.017820 0.083538 O\n0.017820 0.632275 0.916462 O\n0.132275 0.517820 0.416462 O\n0.517820 0.132275 0.583538 O\n0.500000 0.500000 0.000000 O\n0.858497 0.141503 0.273028 O\n0.641503 0.358497 0.773028 O\n0.000000 0.000000 0.500000 O\n0.564660 0.435340 0.374608 O\n0.935340 0.064660 0.874608 O\n0.064660 0.935340 0.125392 O\n0.141503 0.858497 0.726972 O\n0.358497 0.641503 0.226972 O\n0.435340 0.564660 0.625392 O\n0.482180 0.867725 0.416462 O\n0.367725 0.982180 0.916462 O\n0.867725 0.482180 0.583538 O\n0.982180 0.367725 0.083538 O\n",
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{
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"structure_string": "Nb6 O12 F6\n1.0\n-5.562820 0.000000 0.000000\n2.707693 4.992072 0.000000\n-0.196778 -0.661825 -13.821053\nNb O F\n6 12 6\ndirect\n0.322528 0.661164 0.583305 Nb\n0.971858 0.983531 0.750454 Nb\n0.621788 0.292942 0.917645 Nb\n0.677472 0.338836 0.416695 Nb\n0.378212 0.707058 0.082355 Nb\n0.028142 0.016469 0.249546 Nb\n0.668129 0.833967 0.666156 O\n0.666474 0.833991 0.168753 O\n0.000000 0.500000 0.500000 O\n0.172480 0.836116 0.666143 O\n0.827520 0.163884 0.333857 O\n0.845688 0.176242 0.832919 O\n0.154312 0.823758 0.167081 O\n0.500000 0.500000 0.000000 O\n0.500000 0.500000 0.500000 O\n0.331871 0.166033 0.333844 O\n0.333526 0.166009 0.831247 O\n0.500000 0.000000 0.000000 O\n0.000000 0.500000 0.000000 F\n0.832829 0.667372 0.333789 F\n0.835987 0.667782 0.833881 F\n0.500000 0.000000 0.500000 F\n0.164013 0.332218 0.166119 F\n0.167171 0.332628 0.666211 F\n",
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{
"id": "mp-756633",
"created_at": "2022-09-04T14:43:50.860657Z",
"structure_string": "Li12 Bi4 O12\n1.0\n-4.473815 4.473815 4.473815\n4.473815 -4.473815 4.473815\n4.473815 4.473815 -4.473815\nLi Bi O\n12 4 12\ndirect\n0.707594 0.463498 0.000000 Li\n0.707594 0.000000 0.463498 Li\n0.755904 0.292406 0.292406 Li\n0.536502 0.536502 0.244096 Li\n0.536502 0.244096 0.536502 Li\n0.463498 0.707594 0.000000 Li\n0.463498 0.000000 0.707594 Li\n0.292406 0.292406 0.755904 Li\n0.292406 0.755904 0.292406 Li\n0.244096 0.536502 0.536502 Li\n0.000000 0.707594 0.463498 Li\n0.000000 0.463498 0.707594 Li\n0.281491 0.000000 0.000000 Bi\n0.000000 0.281491 0.000000 Bi\n0.000000 0.000000 0.281491 Bi\n0.718509 0.718509 0.718509 Bi\n0.500957 0.244677 0.000000 O\n0.500957 0.000000 0.244677 O\n0.755323 0.256280 0.755323 O\n0.755323 0.755323 0.256280 O\n0.244677 0.500957 0.000000 O\n0.244677 0.000000 0.500957 O\n0.743720 0.499043 0.499043 O\n0.000000 0.500957 0.244677 O\n0.000000 0.244677 0.500957 O\n0.499043 0.743720 0.499043 O\n0.499043 0.499043 0.743720 O\n0.256280 0.755323 0.755323 O\n",
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{
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"structure_string": "Co3 Bi1 O8\n1.0\n5.508994 -2.826367 0.000000\n5.508994 2.826367 0.000000\n4.058938 0.000000 4.675723\nCo Bi O\n3 1 8\ndirect\n0.000000 0.500000 0.500000 Co\n0.500000 0.000000 0.500000 Co\n0.500000 0.500000 0.000000 Co\n0.500000 0.500000 0.500000 Bi\n0.243772 0.712735 0.243772 O\n0.712735 0.243772 0.243772 O\n0.724021 0.724021 0.724021 O\n0.243772 0.243772 0.712735 O\n0.756228 0.756228 0.287265 O\n0.275979 0.275979 0.275979 O\n0.287265 0.756228 0.756228 O\n0.756228 0.287265 0.756228 O\n",
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{
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"structure_string": "Li4 Fe4 Sn2 O12\n1.0\n2.599879 -4.472738 0.000000\n2.599879 4.472738 0.000000\n0.000000 0.000000 10.123271\nLi Fe Sn O\n4 4 2 12\ndirect\n0.660464 0.160464 0.750000 Li\n0.839536 0.339536 0.250000 Li\n0.160464 0.660464 0.750000 Li\n0.339536 0.839536 0.250000 Li\n0.836443 0.163557 0.500000 Fe\n0.663557 0.336443 0.000000 Fe\n0.336443 0.663557 0.000000 Fe\n0.163557 0.836443 0.500000 Fe\n0.000000 0.000000 0.000000 Sn\n0.500000 0.500000 0.500000 Sn\n0.651227 0.009208 0.105065 O\n0.348773 0.990792 0.894935 O\n0.509208 0.151227 0.394935 O\n0.848773 0.490792 0.605065 O\n0.154538 0.154538 0.599752 O\n0.345462 0.345462 0.099752 O\n0.654538 0.654538 0.900248 O\n0.990792 0.348773 0.894935 O\n0.845462 0.845462 0.400248 O\n0.151227 0.509208 0.394935 O\n0.490792 0.848773 0.605065 O\n0.009208 0.651227 0.105065 O\n",
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{
"id": "mp-756637",
"created_at": "2022-09-04T14:41:07.907461Z",
"structure_string": "Ba9 Ge3 O15\n1.0\n9.925940 -4.035338 0.000000\n9.925940 4.035338 0.000000\n8.285395 0.000000 6.794150\nBa Ge O\n9 3 15\ndirect\n0.285624 0.755041 0.285624 Ba\n0.718297 0.718297 0.234307 Ba\n0.755041 0.285624 0.285624 Ba\n0.010098 0.496729 0.496729 Ba\n0.234307 0.718297 0.718297 Ba\n0.285624 0.285624 0.755041 Ba\n0.718297 0.234307 0.718297 Ba\n0.496729 0.010098 0.496729 Ba\n0.496729 0.496729 0.010098 Ba\n0.998997 0.998997 0.998997 Ge\n0.780845 0.780845 0.780845 Ge\n0.215016 0.215016 0.215016 Ge\n0.356356 0.994967 0.356356 O\n0.622921 0.622921 0.622921 O\n0.640247 0.002919 0.640247 O\n0.640247 0.640247 0.002919 O\n0.937686 0.937686 0.937686 O\n0.842238 0.842238 0.842238 O\n0.994967 0.356356 0.356356 O\n0.002919 0.640247 0.640247 O\n0.152769 0.152769 0.152769 O\n0.139752 0.774966 0.139752 O\n0.139752 0.139752 0.774966 O\n0.356356 0.356356 0.994967 O\n0.382614 0.382614 0.382614 O\n0.499750 0.499750 0.499750 O\n0.774966 0.139752 0.139752 O\n",
"nsites": 27,
"nelements": 3,
"elements": [
"Ba",
"Ge",
"O"
],
"chemical_system": "Ba-Ge-O",
"density": 5.167831944630968,
"density_atomic": 0.04960746958972685,
"volume": 544.2728730834398,
"volume_molar": 12.139584642807739,
"formula_full": "Ba9 Ge3 O15",
"formula_reduced": "Ba3GeO5",
"formula_anonymous": "AB3C5",
"energy": -181.47918,
"energy_per_atom": -6.7214511111111115,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -171.17418,
"band_gap": 2.5962,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0017985,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:10.429000Z",
"spacegroup": 160
},
{
"id": "mp-756638",
"created_at": "2022-09-04T14:44:04.413813Z",
"structure_string": "Nb2 Rh2 O8\n1.0\n-3.405595 3.405595 3.031243\n3.405595 -3.405595 3.031243\n3.405595 3.405595 -3.031243\nNb Rh O\n2 2 8\ndirect\n0.765453 0.265453 0.500000 Nb\n0.515453 0.515453 0.000000 Nb\n0.247528 0.747528 0.500000 Rh\n0.997528 0.997528 0.000000 Rh\n0.450004 0.255602 0.194401 O\n0.943704 0.737907 0.205797 O\n0.505602 0.811201 0.305599 O\n0.987907 0.282111 0.294203 O\n0.987907 0.693704 0.705797 O\n0.505602 0.200004 0.694401 O\n0.061201 0.255602 0.805599 O\n0.532111 0.737907 0.794203 O\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Nb",
"Rh",
"O"
],
"chemical_system": "Nb-O-Rh",
"density": 6.1357455820304585,
"density_atomic": 0.08533250651663239,
"volume": 140.6263625651386,
"volume_molar": 7.057264582783828,
"formula_full": "Nb2 Rh2 O8",
"formula_reduced": "NbRhO4",
"formula_anonymous": "ABC4",
"energy": -101.06475125,
"energy_per_atom": -8.422062604166667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -95.56875125,
"band_gap": 0.8726000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 3.6e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:23.964000Z",
"spacegroup": 109
}
]
}