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{
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"structure_string": "Li16 Mn12 Fe6 O36\n1.0\n-7.715456 -4.566421 -0.101561\n0.016116 -8.965501 0.101561\n0.199995 -0.113793 10.162636\nLi Mn Fe O\n16 12 6 36\ndirect\n0.841647 0.740825 0.245420 Li\n0.805562 0.087344 0.230806 Li\n0.775267 0.432911 0.219996 Li\n0.752025 0.038910 0.721010 Li\n0.733756 0.391400 0.719996 Li\n0.552519 0.906275 0.773384 Li\n0.461724 0.768965 0.228300 Li\n0.425842 0.325020 0.745420 Li\n0.462056 0.103556 0.229059 Li\n0.397701 0.704943 0.728300 Li\n0.260392 0.614148 0.273384 Li\n0.152762 0.070309 0.236491 Li\n0.127756 0.414641 0.221010 Li\n0.096357 0.013905 0.736491 Li\n0.079323 0.361105 0.730806 Li\n0.063110 0.704610 0.729059 Li\n0.999034 0.333016 0.001273 Mn\n0.833364 0.506488 0.500110 Mn\n0.833651 0.167632 0.501273 Mn\n0.660179 0.333302 0.000110 Mn\n0.670740 0.000445 0.001634 Mn\n0.498457 0.163955 0.497968 Mn\n0.500362 0.834306 0.496437 Mn\n0.338434 0.005539 0.995147 Mn\n0.332360 0.666305 0.996437 Mn\n0.161128 0.828233 0.495147 Mn\n0.166221 0.495926 0.501634 Mn\n0.002711 0.668210 0.997968 Mn\n0.834018 0.834744 0.504065 Fe\n0.671799 0.662407 0.989176 Fe\n0.504260 0.494868 0.489176 Fe\n0.331922 0.332649 0.004065 Fe\n0.168464 0.160653 0.499034 Fe\n0.006014 0.998203 0.999034 Fe\n0.962895 0.589177 0.606582 O\n0.937466 0.287164 0.608946 O\n0.970406 0.923254 0.616924 O\n0.885462 0.538562 0.113916 O\n0.879503 0.229200 0.108946 O\n0.880835 0.882292 0.108103 O\n0.753549 0.444076 0.895219 O\n0.762233 0.119433 0.900795 O\n0.775987 0.793395 0.896226 O\n0.722590 0.413118 0.395219 O\n0.714772 0.071929 0.400178 O\n0.719460 0.722377 0.398487 O\n0.628105 0.281204 0.613916 O\n0.615748 0.610846 0.600501 O\n0.613892 0.960665 0.611005 O\n0.577489 0.203771 0.106582 O\n0.555821 0.550919 0.100501 O\n0.561518 0.890192 0.102156 O\n0.453386 0.108388 0.897084 O\n0.444290 0.447207 0.898487 O\n0.448170 0.803035 0.885197 O\n0.388029 0.036312 0.383649 O\n0.373271 0.390680 0.396226 O\n0.363632 0.718497 0.385197 O\n0.284375 0.285832 0.608103 O\n0.280250 0.918010 0.599752 O\n0.276475 0.605149 0.602156 O\n0.243412 0.196260 0.116924 O\n0.248656 0.886416 0.099752 O\n0.206001 0.552775 0.111005 O\n0.121739 0.125583 0.895700 O\n0.130354 0.778638 0.883649 O\n0.094737 0.451894 0.900178 O\n0.041084 0.044928 0.395700 O\n0.058278 0.713281 0.397084 O\n0.047233 0.404434 0.400795 O\n",
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{
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"structure_string": "Ti6 Fe18 O32\n1.0\n4.981412 0.016838 3.426021\n1.086908 7.849673 9.119117\n0.030675 0.013263 15.943534\nTi Fe O\n6 18 32\ndirect\n0.000000 0.625000 0.250000 Ti\n0.513603 0.366928 0.249089 Ti\n0.016090 0.370093 0.747308 Ti\n0.486397 0.883072 0.250911 Ti\n0.983910 0.879907 0.752692 Ti\n0.500000 0.625000 0.750000 Ti\n0.121884 0.027286 0.064562 Fe\n0.000000 0.125000 0.250000 Fe\n0.121189 0.529103 0.064251 Fe\n0.500000 0.125000 0.250000 Fe\n0.122320 0.277910 0.561748 Fe\n0.507714 0.000310 0.497307 Fe\n0.500000 0.625000 0.250000 Fe\n0.500000 0.125000 0.750000 Fe\n0.498981 0.496866 0.502527 Fe\n0.119229 0.779015 0.567275 Fe\n0.878116 0.222714 0.435438 Fe\n0.502261 0.372319 0.748852 Fe\n0.492286 0.249690 0.002693 Fe\n0.878811 0.720897 0.435749 Fe\n0.497739 0.877681 0.751148 Fe\n0.501019 0.753134 0.997473 Fe\n0.880771 0.470985 0.932725 Fe\n0.877680 0.972090 0.938252 Fe\n0.271166 0.050114 0.130813 O\n0.254311 0.299063 0.129978 O\n0.727773 0.051652 0.133709 O\n0.272227 0.198347 0.366291 O\n0.247226 0.558913 0.136580 O\n0.248539 0.446309 0.361174 O\n0.240426 0.795265 0.133901 O\n0.243872 0.043158 0.633343 O\n0.733904 0.317398 0.130391 O\n0.728834 0.199885 0.369187 O\n0.721366 0.555417 0.133201 O\n0.278634 0.694583 0.366799 O\n0.233295 0.318861 0.629465 O\n0.266096 0.932602 0.369609 O\n0.759574 0.454735 0.366099 O\n0.232312 0.201787 0.867525 O\n0.236728 0.548088 0.633898 O\n0.751461 0.803691 0.138826 O\n0.767688 0.048214 0.632475 O\n0.752774 0.691087 0.363420 O\n0.729030 0.312390 0.628307 O\n0.276779 0.446540 0.864976 O\n0.254671 0.805563 0.637714 O\n0.745689 0.950937 0.370022 O\n0.254207 0.691910 0.862804 O\n0.756128 0.206842 0.866657 O\n0.745793 0.558090 0.637196 O\n0.745329 0.444436 0.862286 O\n0.723221 0.803459 0.635024 O\n0.270970 0.937611 0.871693 O\n0.763272 0.701912 0.866102 O\n0.766705 0.931140 0.870535 O\n",
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{
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{
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"structure_string": "Li10 Mn14 Fe6 O40\n1.0\n4.093556 -4.095095 0.001177\n-4.077456 0.017281 -4.079717\n12.364817 16.468117 -12.440735\nLi Mn Fe O\n10 14 6 40\ndirect\n0.852195 0.678356 0.026836 Li\n0.954272 0.725381 0.173671 Li\n0.654750 0.080276 0.226282 Li\n0.254435 0.878865 0.626208 Li\n0.455566 0.482261 0.427866 Li\n0.744051 0.118217 0.373855 Li\n0.552047 0.525045 0.575363 Li\n0.350713 0.921282 0.775105 Li\n0.048834 0.273957 0.824576 Li\n0.150587 0.324654 0.973275 Li\n0.404486 0.702817 0.101272 Mn\n0.404378 0.202712 0.101608 Mn\n0.198912 0.601285 0.298536 Mn\n0.697508 0.600235 0.298136 Mn\n0.905323 0.202637 0.101402 Mn\n0.197615 0.101100 0.298576 Mn\n0.002654 0.003972 0.501695 Mn\n0.099959 0.796913 0.898799 Mn\n0.499191 0.001016 0.502145 Mn\n0.298234 0.398509 0.699951 Mn\n0.599803 0.799694 0.898526 Mn\n0.799050 0.399735 0.700090 Mn\n0.698302 0.598188 0.799209 Mn\n0.900188 0.199887 0.601015 Mn\n0.097311 0.790940 0.401608 Fe\n0.508162 0.010638 0.998450 Fe\n0.301081 0.401946 0.199831 Fe\n0.000443 0.503119 0.502095 Fe\n0.798742 0.898729 0.700019 Fe\n0.597179 0.297641 0.898480 Fe\n0.234996 0.867216 0.057105 O\n0.693437 0.868452 0.056776 O\n0.003597 0.754516 0.256248 O\n0.210170 0.355281 0.058680 O\n0.119935 0.533433 0.147408 O\n0.565566 0.533006 0.147829 O\n0.365433 0.934638 0.343326 O\n0.119349 0.086639 0.147861 O\n0.482744 0.717505 0.252016 O\n0.694703 0.328258 0.057054 O\n0.037891 0.271343 0.252010 O\n0.481946 0.269812 0.252068 O\n0.293740 0.668002 0.458345 O\n0.196051 0.851796 0.544183 O\n0.600037 0.050093 0.143568 O\n0.393548 0.448667 0.341190 O\n0.908605 0.933569 0.343040 O\n0.905372 0.471997 0.342658 O\n0.717036 0.885566 0.549467 O\n0.162458 0.333242 0.549614 O\n0.832164 0.671247 0.457812 O\n0.084839 0.517423 0.653082 O\n0.293324 0.130133 0.457845 O\n0.084355 0.069261 0.653059 O\n0.512496 0.727393 0.746805 O\n0.804173 0.152640 0.460020 O\n0.716543 0.330308 0.549630 O\n0.602802 0.549306 0.658550 O\n0.402495 0.948916 0.856656 O\n0.310956 0.673412 0.942962 O\n0.513118 0.280126 0.746792 O\n0.961003 0.728725 0.747117 O\n0.638517 0.070707 0.653127 O\n0.883565 0.913081 0.850869 O\n0.436137 0.469199 0.850948 O\n0.880781 0.467511 0.850861 O\n0.994219 0.249423 0.741580 O\n0.794489 0.648369 0.940609 O\n0.304545 0.130461 0.942842 O\n0.772599 0.134319 0.941979 O\n",
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{
"id": "mp-1182716",
"created_at": "2022-09-04T14:43:07.509601Z",
"structure_string": "Eu12 O16\n1.0\n3.491793 0.000000 0.000000\n0.000000 10.134375 0.000000\n0.000000 0.000000 12.281563\nEu O\n12 16\ndirect\n0.250000 0.424268 0.612401 Eu\n0.250000 0.924268 0.887599 Eu\n0.750000 0.575732 0.387599 Eu\n0.750000 0.075732 0.112401 Eu\n0.250000 0.417788 0.112653 Eu\n0.250000 0.917788 0.387347 Eu\n0.750000 0.582212 0.887347 Eu\n0.750000 0.082212 0.612653 Eu\n0.250000 0.257111 0.351131 Eu\n0.250000 0.757111 0.148869 Eu\n0.750000 0.742889 0.648869 Eu\n0.750000 0.242889 0.851131 Eu\n0.250000 0.221910 0.699011 O\n0.250000 0.721910 0.800989 O\n0.750000 0.778090 0.300989 O\n0.750000 0.278090 0.199011 O\n0.250000 0.139180 0.976749 O\n0.250000 0.639180 0.523251 O\n0.750000 0.860820 0.023251 O\n0.750000 0.360820 0.476749 O\n0.250000 0.992266 0.208142 O\n0.250000 0.492266 0.291858 O\n0.750000 0.007734 0.791858 O\n0.750000 0.507734 0.708142 O\n0.250000 0.421058 0.915641 O\n0.250000 0.921058 0.584359 O\n0.750000 0.578942 0.084359 O\n0.750000 0.078942 0.415641 O\n",
"nsites": 28,
"nelements": 2,
"elements": [
"Eu",
"O"
],
"chemical_system": "Eu-O",
"density": 7.945497912134719,
"density_atomic": 0.06442566805757967,
"volume": 434.60938542345167,
"volume_molar": 9.347424623703994,
"formula_full": "Eu12 O16",
"formula_reduced": "Eu3O4",
"formula_anonymous": "A3B4",
"energy": -292.75903638,
"energy_per_atom": -10.455679870714286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -281.76703638,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 76.0000003,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:02.328000Z",
"spacegroup": 62
},
{
"id": "mp-776365",
"created_at": "2022-09-04T14:44:11.676998Z",
"structure_string": "Li9 Mn21 O40\n1.0\n6.049451 0.000000 0.000000\n-0.415103 6.036602 0.000000\n-2.697991 -3.014051 20.687567\nLi Mn O\n9 21 40\ndirect\n0.270770 0.030133 0.048535 Li\n0.881591 0.616780 0.252743 Li\n0.926398 0.175027 0.351588 Li\n0.466088 0.231636 0.451853 Li\n0.538912 0.764454 0.550756 Li\n0.661501 0.436564 0.848757 Li\n0.064422 0.837323 0.650199 Li\n0.135797 0.362445 0.749584 Li\n0.735192 0.963328 0.947923 Li\n0.994018 0.499196 0.995506 Mn\n0.093992 0.100832 0.201685 Mn\n0.498715 0.504611 0.998114 Mn\n0.807153 0.801273 0.100529 Mn\n0.802488 0.289989 0.096610 Mn\n0.603357 0.107149 0.200973 Mn\n0.321378 0.584669 0.149633 Mn\n0.205893 0.695024 0.403109 Mn\n0.396163 0.908051 0.304312 Mn\n0.599783 0.599971 0.699622 Mn\n0.300315 0.299279 0.600361 Mn\n0.705647 0.691926 0.400080 Mn\n0.000257 0.000643 0.499893 Mn\n0.393931 0.403663 0.302250 Mn\n0.800130 0.299449 0.600458 Mn\n0.599419 0.099470 0.699796 Mn\n0.001049 0.500320 0.501655 Mn\n0.198717 0.698730 0.897761 Mn\n0.399587 0.898608 0.798957 Mn\n0.900065 0.899521 0.799083 Mn\n0.201080 0.198991 0.898554 Mn\n0.044708 0.038428 0.108718 O\n0.766475 0.714306 0.002899 O\n0.571600 0.063482 0.106642 O\n0.761641 0.268096 0.001225 O\n0.028937 0.529251 0.090015 O\n0.158800 0.164902 0.294977 O\n0.569878 0.559579 0.094049 O\n0.861814 0.864769 0.197486 O\n0.864768 0.312604 0.195450 O\n0.340692 0.892237 0.207531 O\n0.186445 0.642842 0.308036 O\n0.606557 0.168563 0.297952 O\n0.631294 0.638430 0.306450 O\n0.338423 0.342673 0.208427 O\n0.972928 0.908887 0.404318 O\n0.213644 0.266996 0.505710 O\n0.567245 0.512026 0.604801 O\n0.030502 0.534152 0.594829 O\n0.436365 0.928048 0.397685 O\n0.768716 0.268418 0.506437 O\n0.973810 0.465181 0.408535 O\n0.569878 0.066101 0.605882 O\n0.234959 0.732223 0.495746 O\n0.632679 0.686357 0.794063 O\n0.033002 0.087034 0.595235 O\n0.435994 0.479327 0.396757 O\n0.788326 0.733842 0.495164 O\n0.386483 0.332233 0.694805 O\n0.168719 0.665108 0.804137 O\n0.629663 0.132808 0.793265 O\n0.832490 0.331551 0.693931 O\n0.367056 0.867620 0.705080 O\n0.411736 0.466581 0.902811 O\n0.812876 0.867545 0.704427 O\n0.167270 0.111241 0.803676 O\n0.432161 0.929645 0.892375 O\n0.227152 0.732981 0.990996 O\n0.965073 0.467228 0.902601 O\n0.231782 0.288057 0.993174 O\n0.986425 0.932058 0.893456 O\n",
"nsites": 70,
"nelements": 3,
"elements": [
"Li",
"Mn",
"O"
],
"chemical_system": "Li-Mn-O",
"density": 4.079837130798504,
"density_atomic": 0.09265740131821314,
"volume": 755.4712198283992,
"volume_molar": 6.499362894193604,
"formula_full": "Li9 Mn21 O40",
"formula_reduced": "Li9Mn21O40",
"formula_anonymous": "A9B21C40",
"energy": -552.10152782,
"energy_per_atom": -7.887164683142857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -489.59352782,
"band_gap": 0.3656999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 76.0000003,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:30.730000Z",
"spacegroup": 1
}
]
}