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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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{
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"created_at": "2022-09-04T14:41:31.876648Z",
"structure_string": "Eu12 Mo4 O28\n1.0\n7.553057 0.000000 0.000000\n0.000000 7.696263 0.000000\n0.000000 0.000000 10.888394\nEu Mo O\n12 4 28\ndirect\n0.525541 0.005193 0.253676 Eu\n0.974459 0.994807 0.753676 Eu\n0.474459 0.505193 0.246324 Eu\n0.025541 0.494807 0.746324 Eu\n0.212965 0.255700 0.477379 Eu\n0.287035 0.744300 0.977379 Eu\n0.787035 0.755700 0.022621 Eu\n0.712965 0.244300 0.522621 Eu\n0.202944 0.249580 0.014725 Eu\n0.297056 0.750420 0.514725 Eu\n0.797056 0.749580 0.485275 Eu\n0.702944 0.250420 0.985275 Eu\n0.004254 0.016659 0.248712 Mo\n0.495746 0.983341 0.748712 Mo\n0.995746 0.516659 0.251288 Mo\n0.504254 0.483341 0.751288 Mo\n0.176234 0.532246 0.123702 O\n0.323766 0.467754 0.623702 O\n0.823766 0.032246 0.376298 O\n0.676234 0.967754 0.876298 O\n0.485327 0.257624 0.381221 O\n0.014673 0.742376 0.881221 O\n0.514673 0.757624 0.118779 O\n0.985327 0.242376 0.618779 O\n0.069063 0.249284 0.242131 O\n0.430937 0.750716 0.742131 O\n0.930937 0.749284 0.257869 O\n0.569063 0.250716 0.757869 O\n0.357770 0.048062 0.611627 O\n0.142230 0.951938 0.111627 O\n0.642230 0.548062 0.888373 O\n0.857770 0.451938 0.388373 O\n0.199734 0.535131 0.365634 O\n0.300266 0.464869 0.865634 O\n0.800266 0.035131 0.134366 O\n0.699734 0.964869 0.634366 O\n0.314694 0.034998 0.865130 O\n0.185306 0.965002 0.365130 O\n0.685306 0.534998 0.634870 O\n0.814694 0.465002 0.134870 O\n0.465388 0.245887 0.114933 O\n0.034612 0.754113 0.614933 O\n0.534612 0.745887 0.385067 O\n0.965388 0.254113 0.885067 O\n",
"nsites": 44,
"nelements": 3,
"elements": [
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"Mo",
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],
"chemical_system": "Eu-Mo-O",
"density": 6.966233619636728,
"density_atomic": 0.06951622601959981,
"volume": 632.9457526591617,
"volume_molar": 8.66292821808549,
"formula_full": "Eu12 Mo4 O28",
"formula_reduced": "Eu3MoO7",
"formula_anonymous": "AB3C7",
"energy": -435.9334847500001,
"energy_per_atom": -9.907579198863639,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -403.88948475,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 76.0000003,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:22.443000Z",
"spacegroup": 19
},
{
"id": "mp-761085",
"created_at": "2022-09-04T14:43:35.803200Z",
"structure_string": "Na9 Mn21 O40\n1.0\n4.598240 4.230356 0.000000\n-4.598240 4.230356 0.000000\n0.000000 4.018698 21.081054\nNa Mn O\n9 21 40\ndirect\n0.763178 0.430088 0.801615 Na\n0.364678 0.035495 0.599879 Na\n0.436271 0.563729 0.500000 Na\n0.835164 0.962438 0.700238 Na\n0.037562 0.164836 0.299762 Na\n0.964505 0.635322 0.400121 Na\n0.569912 0.236822 0.198385 Na\n0.634142 0.773603 0.101849 Na\n0.226397 0.365858 0.898151 Na\n0.002741 0.893067 0.850421 Mn\n0.099836 0.498766 0.650080 Mn\n0.299995 0.699047 0.749566 Mn\n0.500237 0.897033 0.849557 Mn\n0.299077 0.199570 0.750337 Mn\n0.600245 0.498486 0.650252 Mn\n0.199958 0.099147 0.450287 Mn\n0.900853 0.800042 0.549713 Mn\n0.501234 0.900164 0.349920 Mn\n0.102967 0.499763 0.150443 Mn\n0.899955 0.298884 0.550193 Mn\n0.701116 0.100045 0.449807 Mn\n0.300953 0.700005 0.250434 Mn\n0.501514 0.399755 0.349748 Mn\n0.800430 0.700923 0.249663 Mn\n0.106933 0.997259 0.149579 Mn\n0.172388 0.827612 0.000000 Mn\n0.694806 0.599137 0.950814 Mn\n0.400863 0.305194 0.049186 Mn\n0.896159 0.304431 0.049057 Mn\n0.695569 0.103841 0.950943 Mn\n0.078543 0.469201 0.742307 O\n0.270298 0.677713 0.841088 O\n0.272362 0.098740 0.843250 O\n0.098896 0.929082 0.756804 O\n0.501512 0.469868 0.743272 O\n0.521139 0.930101 0.757722 O\n0.120373 0.529464 0.558015 O\n0.330465 0.719749 0.657632 O\n0.870912 0.699820 0.643191 O\n0.699006 0.527924 0.557127 O\n0.100864 0.069910 0.543316 O\n0.329169 0.297895 0.657168 O\n0.679610 0.068235 0.542379 O\n0.869937 0.277829 0.642282 O\n0.280251 0.669535 0.342368 O\n0.069899 0.478861 0.242278 O\n0.470536 0.879627 0.441985 O\n0.530132 0.498488 0.256728 O\n0.930090 0.899136 0.456684 O\n0.070918 0.901104 0.243196 O\n0.472076 0.300994 0.442873 O\n0.702105 0.670831 0.342832 O\n0.300180 0.129088 0.356809 O\n0.530799 0.921457 0.257693 O\n0.931765 0.320390 0.457621 O\n0.322287 0.729702 0.158912 O\n0.722171 0.130063 0.357718 O\n0.135822 0.534313 0.055578 O\n0.151522 0.072887 0.054649 O\n0.653970 0.515998 0.043133 O\n0.901260 0.727638 0.156750 O\n0.301679 0.271237 0.142583 O\n0.465687 0.864178 0.944422 O\n0.888556 0.265089 0.141112 O\n0.661929 0.085303 0.042874 O\n0.484002 0.346030 0.956867 O\n0.927113 0.848478 0.945351 O\n0.728763 0.698321 0.857417 O\n0.914697 0.338071 0.957126 O\n0.734911 0.111444 0.858888 O\n",
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"elements": [
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"Mn",
"O"
],
"chemical_system": "Mn-Na-O",
"density": 4.050557253332117,
"density_atomic": 0.08535071668256457,
"volume": 820.145427253332,
"volume_molar": 7.0557588665570075,
"formula_full": "Na9 Mn21 O40",
"formula_reduced": "Na9Mn21O40",
"formula_anonymous": "A9B21C40",
"energy": -539.18130238,
"energy_per_atom": -7.702590034000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -476.67330238,
"band_gap": 0.2556000000000002,
"is_gap_direct": false,
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"total_magnetization": 76.0000003,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:22.436000Z",
"spacegroup": 5
}
]
}