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{
"id": "mp-849804",
"created_at": "2022-09-04T14:47:29.650972Z",
"structure_string": "Li24 Fe24 Si24 O96\n1.0\n4.981307 -8.627877 0.000000\n4.981307 8.627877 0.000000\n0.000000 0.000000 24.549935\nLi Fe Si O\n24 24 24 96\ndirect\n0.028517 0.967133 0.692236 Li\n0.036815 0.597106 0.033733 Li\n0.059040 0.450389 0.194091 Li\n0.047048 0.469466 0.847945 Li\n0.391349 0.940960 0.860758 Li\n0.422418 0.952952 0.514612 Li\n0.032867 0.061384 0.025569 Li\n0.061384 0.028517 0.858903 Li\n0.560292 0.963185 0.700400 Li\n0.402894 0.439708 0.367066 Li\n0.530534 0.577582 0.181279 Li\n0.549611 0.608651 0.527424 Li\n0.450389 0.391349 0.027424 Li\n0.469466 0.422418 0.681279 Li\n0.597106 0.560292 0.867066 Li\n0.439708 0.036815 0.200400 Li\n0.938616 0.971483 0.358903 Li\n0.967133 0.938616 0.525569 Li\n0.577582 0.047048 0.014612 Li\n0.608651 0.059040 0.360758 Li\n0.952952 0.530534 0.347945 Li\n0.940960 0.549611 0.694091 Li\n0.963185 0.402894 0.533733 Li\n0.971483 0.032867 0.192236 Li\n0.096279 0.822426 0.270197 Fe\n0.077560 0.753024 0.916518 Fe\n0.118335 0.741496 0.591581 Fe\n0.307355 0.673243 0.755999 Fe\n0.326757 0.634112 0.089332 Fe\n0.365888 0.692645 0.422666 Fe\n0.177574 0.273853 0.603531 Fe\n0.258504 0.376839 0.924915 Fe\n0.246976 0.324536 0.249851 Fe\n0.623161 0.881665 0.258248 Fe\n0.675464 0.922440 0.583184 Fe\n0.273853 0.096279 0.436864 Fe\n0.726147 0.903721 0.936864 Fe\n0.324536 0.077560 0.083184 Fe\n0.376839 0.118335 0.758248 Fe\n0.753024 0.675464 0.749851 Fe\n0.741496 0.623161 0.424915 Fe\n0.822426 0.726147 0.103531 Fe\n0.634112 0.307355 0.922666 Fe\n0.673243 0.365888 0.589332 Fe\n0.692645 0.326757 0.255999 Fe\n0.881665 0.258504 0.091581 Fe\n0.922440 0.246976 0.416518 Fe\n0.903721 0.177574 0.770197 Fe\n0.086230 0.790293 0.788552 Si\n0.075645 0.746701 0.465378 Si\n0.135567 0.766866 0.142141 Si\n0.276226 0.642951 0.297901 Si\n0.366724 0.723774 0.964567 Si\n0.357049 0.633276 0.631234 Si\n0.233134 0.368701 0.475475 Si\n0.209707 0.295937 0.121886 Si\n0.253299 0.328944 0.798712 Si\n0.631299 0.864433 0.808808 Si\n0.671056 0.924355 0.132045 Si\n0.704063 0.913770 0.455219 Si\n0.295937 0.086230 0.955219 Si\n0.328944 0.075645 0.632045 Si\n0.368701 0.135567 0.308808 Si\n0.746701 0.671056 0.298712 Si\n0.790293 0.704063 0.621886 Si\n0.766866 0.631299 0.975475 Si\n0.642951 0.366724 0.131234 Si\n0.633276 0.276226 0.464567 Si\n0.723774 0.357049 0.797901 Si\n0.864433 0.233134 0.642141 Si\n0.924355 0.253299 0.965378 Si\n0.913770 0.209707 0.288552 Si\n0.022688 0.750383 0.090387 O\n0.097120 0.923167 0.470740 O\n0.015519 0.685401 0.844216 O\n0.129788 0.964991 0.925255 O\n0.041400 0.759417 0.197670 O\n0.014749 0.659178 0.524623 O\n0.236945 0.957844 0.807356 O\n0.127807 0.670765 0.305829 O\n0.126104 0.687915 0.746140 O\n0.297873 0.945281 0.584587 O\n0.302004 0.932736 0.137262 O\n0.173072 0.623581 0.138944 O\n0.248650 0.772666 0.453595 O\n0.188994 0.609001 0.611845 O\n0.067264 0.369268 0.470595 O\n0.272497 0.763416 0.917937 O\n0.054719 0.352591 0.917920 O\n0.042156 0.279101 0.140690 O\n0.035009 0.164797 0.258589 O\n0.076833 0.173953 0.804074 O\n0.269707 0.684056 0.022289 O\n0.236584 0.509081 0.251270 O\n0.315944 0.585651 0.355622 O\n0.227334 0.475984 0.786928 O\n0.414349 0.730293 0.688955 O\n0.420007 0.811006 0.278512 O\n0.450509 0.826928 0.805610 O\n0.312085 0.438190 0.079473 O\n0.329235 0.457041 0.639162 O\n0.376419 0.549491 0.472277 O\n0.240583 0.281982 0.531004 O\n0.390999 0.579993 0.945179 O\n0.490919 0.727503 0.584604 O\n0.542959 0.872193 0.972495 O\n0.561810 0.873896 0.412806 O\n0.164797 0.129788 0.091922 O\n0.249617 0.272305 0.423720 O\n0.314599 0.330118 0.177549 O\n0.173953 0.097120 0.637407 O\n0.340822 0.355571 0.857956 O\n0.524016 0.751350 0.120261 O\n0.279101 0.236945 0.974023 O\n0.644429 0.985251 0.191290 O\n0.352591 0.297873 0.751253 O\n0.369268 0.302004 0.303928 O\n0.669882 0.984481 0.510883 O\n0.718018 0.958600 0.864337 O\n0.272305 0.022688 0.257054 O\n0.727695 0.977312 0.757054 O\n0.281982 0.041400 0.364337 O\n0.330118 0.015519 0.010883 O\n0.630732 0.697996 0.803928 O\n0.647409 0.702127 0.251253 O\n0.355571 0.014749 0.691290 O\n0.720899 0.763055 0.474023 O\n0.475984 0.248650 0.620261 O\n0.659178 0.644429 0.357956 O\n0.826047 0.902880 0.137407 O\n0.685401 0.669882 0.677549 O\n0.750383 0.727695 0.923720 O\n0.835203 0.870212 0.591922 O\n0.438190 0.126104 0.912806 O\n0.457041 0.127807 0.472495 O\n0.509081 0.272497 0.084604 O\n0.609001 0.420007 0.445179 O\n0.759417 0.718018 0.031004 O\n0.623581 0.450509 0.972277 O\n0.670765 0.542959 0.139162 O\n0.687915 0.561810 0.579473 O\n0.549491 0.173072 0.305610 O\n0.579993 0.188994 0.778512 O\n0.585651 0.269707 0.188955 O\n0.772666 0.524016 0.286928 O\n0.684056 0.414349 0.855622 O\n0.763416 0.490919 0.751270 O\n0.730293 0.315944 0.522289 O\n0.923167 0.826047 0.304074 O\n0.964991 0.835203 0.758589 O\n0.957844 0.720899 0.640690 O\n0.945281 0.647409 0.417920 O\n0.727503 0.236584 0.417937 O\n0.932736 0.630732 0.970595 O\n0.811006 0.390999 0.111845 O\n0.751350 0.227334 0.953595 O\n0.826928 0.376419 0.638944 O\n0.697996 0.067264 0.637262 O\n0.702127 0.054719 0.084587 O\n0.873896 0.312085 0.246140 O\n0.872193 0.329235 0.805829 O\n0.763055 0.042156 0.307356 O\n0.985251 0.340822 0.024623 O\n0.958600 0.240583 0.697670 O\n0.870212 0.035009 0.425255 O\n0.984481 0.314599 0.344216 O\n0.902880 0.076833 0.970740 O\n0.977312 0.249617 0.590387 O\n",
"nsites": 168,
"nelements": 4,
"elements": [
"Li",
"Fe",
"Si",
"O"
],
"chemical_system": "Fe-Li-O-Si",
"density": 2.924809051007652,
"density_atomic": 0.07961257775220422,
"volume": 2110.2193239227026,
"volume_molar": 7.5643082161515185,
"formula_full": "Li24 Fe24 Si24 O96",
"formula_reduced": "LiFeSiO4",
"formula_anonymous": "ABCD4",
"energy": -1270.17226258,
"energy_per_atom": -7.56054918202381,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1150.07626258,
"band_gap": 2.9513000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 120.0071493,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:14.255000Z",
"spacegroup": 169
},
{
"id": "mp-1205072",
"created_at": "2022-09-04T14:39:41.628668Z",
"structure_string": "K2 Na6 Al24 Si24 H16 O96\n1.0\n0.000022 -9.003010 -0.000055\n-10.360489 -0.000027 0.758976\n0.031469 0.000121 -19.624193\nK Na Al Si H O\n2 6 24 24 16 96\ndirect\n0.603491 0.750008 0.249991 K\n0.396503 0.250007 0.749989 K\n0.878630 0.001505 0.749359 Na\n0.121371 0.998518 0.250631 Na\n0.423370 0.749999 0.749989 Na\n0.878622 0.498516 0.750631 Na\n0.121372 0.501503 0.249361 Na\n0.576626 0.250001 0.249990 Na\n0.415661 0.627141 0.000967 Al\n0.415685 0.872858 0.499016 Al\n0.584885 0.873938 0.999222 Al\n0.584910 0.626069 0.500762 Al\n0.741309 0.773947 0.859196 Al\n0.914334 0.875801 0.998265 Al\n0.741330 0.726062 0.640783 Al\n0.914359 0.624224 0.501709 Al\n0.259447 0.727476 0.140520 Al\n0.085697 0.624917 0.000977 Al\n0.259468 0.772531 0.359459 Al\n0.085737 0.875106 0.498998 Al\n0.415081 0.126070 0.000762 Al\n0.415107 0.373936 0.499223 Al\n0.584309 0.372858 0.999015 Al\n0.584335 0.127141 0.500969 Al\n0.740528 0.272529 0.859458 Al\n0.914254 0.375109 0.998996 Al\n0.740547 0.227474 0.640521 Al\n0.914291 0.124914 0.500976 Al\n0.258664 0.226062 0.140783 Al\n0.085632 0.124226 0.001708 Al\n0.258687 0.273947 0.359198 Al\n0.085657 0.375800 0.498268 Al\n0.243608 0.533326 0.860789 Si\n0.571153 0.515999 0.859609 Si\n0.243627 0.966689 0.639187 Si\n0.571173 0.984002 0.640377 Si\n0.757032 0.969911 0.138606 Si\n0.429352 0.986764 0.140534 Si\n0.757051 0.530103 0.361374 Si\n0.429375 0.513243 0.359449 Si\n0.069821 0.776701 0.858953 Si\n0.069837 0.723315 0.641023 Si\n0.929507 0.723175 0.139566 Si\n0.929527 0.776835 0.360407 Si\n0.242945 0.030105 0.861376 Si\n0.570622 0.013241 0.859449 Si\n0.242959 0.469911 0.638605 Si\n0.570640 0.486761 0.640535 Si\n0.756364 0.466689 0.139186 Si\n0.428820 0.484006 0.140375 Si\n0.756387 0.033324 0.360790 Si\n0.428842 0.016001 0.359611 Si\n0.070469 0.276838 0.860407 Si\n0.070483 0.223175 0.639567 Si\n0.930153 0.223314 0.141021 Si\n0.930176 0.276699 0.358954 Si\n0.854616 0.563886 0.929168 H\n0.854681 0.936158 0.570823 H\n0.148298 0.932265 0.067293 H\n0.148318 0.567759 0.432669 H\n0.342275 0.821976 0.943974 H\n0.342300 0.678022 0.556004 H\n0.659361 0.678149 0.055255 H\n0.659398 0.821859 0.444745 H\n0.851677 0.067755 0.932661 H\n0.851698 0.432267 0.567301 H\n0.145311 0.436162 0.070823 H\n0.145376 0.063883 0.429164 H\n0.340591 0.321860 0.944746 H\n0.340627 0.178142 0.555247 H\n0.657690 0.178021 0.056000 H\n0.657713 0.321977 0.443975 H\n0.603807 0.868890 0.824323 O\n0.704050 0.610522 0.837141 O\n0.408062 0.560648 0.827795 O\n0.940739 0.524602 0.949127 O\n0.248930 0.558024 0.943627 O\n0.552303 0.520183 0.943673 O\n0.603838 0.631109 0.675662 O\n0.704067 0.889485 0.662850 O\n0.408073 0.939365 0.672186 O\n0.940798 0.975434 0.550848 O\n0.248965 0.941987 0.556347 O\n0.552329 0.979817 0.556313 O\n0.392671 0.627698 0.174423 O\n0.298417 0.890831 0.163517 O\n0.592905 0.945033 0.170965 O\n0.059979 0.973653 0.050750 O\n0.752234 0.945482 0.055772 O\n0.446723 0.980597 0.056366 O\n0.392694 0.872312 0.325560 O\n0.298438 0.609173 0.336468 O\n0.592919 0.554979 0.329017 O\n0.060003 0.526372 0.449226 O\n0.752261 0.554535 0.444209 O\n0.446751 0.519410 0.443619 O\n0.127174 0.632400 0.826803 O\n0.197986 0.880363 0.836908 O\n0.914818 0.812761 0.823699 O\n0.434458 0.775789 0.949766 O\n0.749608 0.812395 0.947886 O\n0.055829 0.771581 0.942503 O\n0.127183 0.867619 0.673170 O\n0.198004 0.619658 0.663072 O\n0.914841 0.687248 0.676279 O\n0.434476 0.724212 0.550219 O\n0.749632 0.687618 0.552094 O\n0.055848 0.728439 0.557472 O\n0.869644 0.866748 0.172182 O\n0.803749 0.616882 0.161365 O\n0.084702 0.690119 0.175451 O\n0.567202 0.724910 0.050583 O\n0.250259 0.689612 0.051700 O\n0.942890 0.728788 0.056151 O\n0.869659 0.633263 0.327795 O\n0.803778 0.883135 0.338603 O\n0.084725 0.809877 0.324523 O\n0.567234 0.775096 0.449408 O\n0.250286 0.810393 0.448279 O\n0.942915 0.771240 0.443823 O\n0.607303 0.372312 0.825559 O\n0.701560 0.109170 0.836470 O\n0.407076 0.054981 0.829018 O\n0.939991 0.026370 0.949226 O\n0.247734 0.054537 0.944207 O\n0.553242 0.019409 0.943618 O\n0.607327 0.127696 0.674425 O\n0.701573 0.390829 0.663516 O\n0.407088 0.445032 0.670966 O\n0.940014 0.473653 0.550752 O\n0.247758 0.445483 0.555773 O\n0.553269 0.480594 0.556365 O\n0.396158 0.131111 0.175661 O\n0.295927 0.389484 0.162849 O\n0.591918 0.439363 0.172183 O\n0.059190 0.475439 0.050847 O\n0.751027 0.441986 0.056347 O\n0.447665 0.479816 0.056311 O\n0.396186 0.368892 0.324325 O\n0.295942 0.110521 0.337143 O\n0.591933 0.060649 0.327797 O\n0.059248 0.024598 0.449129 O\n0.751063 0.058023 0.443628 O\n0.447698 0.020184 0.443674 O\n0.130335 0.133267 0.827796 O\n0.196217 0.383133 0.838601 O\n0.915269 0.309875 0.824521 O\n0.432753 0.275098 0.949407 O\n0.749707 0.310395 0.948277 O\n0.057079 0.271240 0.943823 O\n0.130347 0.366750 0.672183 O\n0.196244 0.116882 0.661366 O\n0.915293 0.190117 0.675453 O\n0.432786 0.224908 0.550581 O\n0.749733 0.189610 0.551700 O\n0.057100 0.228787 0.556152 O\n0.872808 0.367618 0.173169 O\n0.801990 0.119657 0.163072 O\n0.085154 0.187248 0.176278 O\n0.565519 0.224211 0.050218 O\n0.250359 0.187621 0.052094 O\n0.944143 0.228441 0.057472 O\n0.872824 0.132398 0.326805 O\n0.802012 0.380362 0.336908 O\n0.085179 0.312760 0.323701 O\n0.565539 0.275794 0.449765 O\n0.250382 0.312394 0.447888 O\n0.944161 0.271582 0.442504 O\n",
"nsites": 168,
"nelements": 6,
"elements": [
"K",
"Na",
"Al",
"Si",
"H",
"O"
],
"chemical_system": "Al-H-K-Na-O-Si",
"density": 2.8033195348858344,
"density_atomic": 0.09179108634897076,
"volume": 1830.2430735082346,
"volume_molar": 6.560703222429534,
"formula_full": "K2 Na6 Al24 Si24 H16 O96",
"formula_reduced": "KNa3Al12Si12(HO6)8",
"formula_anonymous": "AB3C8D12E12F48",
"energy": -1261.47442791,
"energy_per_atom": -7.508776356607143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -1195.52242791,
"band_gap": 4.6937,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 6e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:38.184000Z",
"spacegroup": 13
},
{
"id": "mp-1204254",
"created_at": "2022-09-04T14:39:18.514006Z",
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{
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0.370551 Ga\n0.671749 0.671559 0.957316 Ga\n0.999809 0.328251 0.957316 Ga\n0.834795 0.496491 0.470222 Ga\n0.510737 0.345210 0.866821 Ga\n0.988300 0.161662 0.370551 Ga\n0.489263 0.654790 0.366821 Ga\n0.337792 0.000019 0.367674 Ga\n0.172356 0.672053 0.867365 Ga\n0.834678 0.989161 0.476204 Ga\n0.671559 0.999809 0.457316 Ga\n0.337773 0.337792 0.867674 Ga\n0.662227 0.662208 0.367674 Ga\n0.209498 0.108044 0.866849 O\n0.894672 0.286782 0.880261 O\n0.218332 0.604695 0.872993 O\n0.444218 0.880068 0.475143 O\n0.333743 0.990050 0.161556 O\n0.392110 0.105328 0.880261 O\n0.105328 0.713218 0.380261 O\n0.386363 0.781668 0.872993 O\n0.395305 0.613637 0.872993 O\n0.448890 0.060603 0.420516 O\n0.708365 0.109634 0.930449 O\n0.553330 0.275182 0.884567 O\n0.101454 0.209498 0.366849 O\n0.523914 0.806028 0.672353 O\n0.570918 0.641286 0.864494 O\n0.717886 0.523914 0.172353 O\n0.721852 0.446670 0.884567 O\n0.468118 0.616983 0.165936 O\n0.060603 0.611713 0.920516 O\n0.383017 0.851134 0.165936 O\n0.891956 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0.990768 O\n0.275182 0.721852 0.384567 O\n0.052515 0.865798 0.673552 O\n0.813283 0.947485 0.673552 O\n0.724881 0.959401 0.957751 O\n0.898546 0.790502 0.866849 O\n0.598731 0.708365 0.430449 O\n0.604695 0.386363 0.372993 O\n0.764288 0.538447 0.490768 O\n0.774158 0.235712 0.490768 O\n0.656307 0.666257 0.161556 O\n0.235712 0.461553 0.990768 O\n0.461553 0.225842 0.490768 O\n0.641286 0.070368 0.364494 O\n0.947485 0.134202 0.173552 O\n0.401269 0.291635 0.930449 O\n0.880068 0.435850 0.975143 O\n0.959401 0.234520 0.457751 O\n0.040599 0.765480 0.957751 O\n0.990050 0.656307 0.661556 O\n0.193972 0.717886 0.672353 O\n0.607890 0.894672 0.380261 O\n0.045816 0.263048 0.909580 O\n0.148866 0.531882 0.165936 O\n0.765480 0.724881 0.457751 O\n0.291635 0.890366 0.430449 O\n0.555782 0.119932 0.975143 O\n0.108044 0.898546 0.366849 O\n0.564150 0.444218 0.975143 O\n0.613637 0.218332 0.372993 O\n0.939801 0.886884 0.464977 O\n0.890366 0.598731 0.930449 O\n0.286782 0.392110 0.380261 O\n0.186717 0.052515 0.173552 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"elements": [
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"chemical_system": "Ba-Ga-O",
"density": 5.002819437086188,
"density_atomic": 0.06188731657069575,
"volume": 2714.6111563601003,
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"formula_full": "Ba24 Ga48 O96",
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"updated_at": "2021-11-28T01:34:26.376000Z",
"spacegroup": 173
},
{
"id": "mp-1203739",
"created_at": "2022-09-04T14:47:44.195127Z",
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O\n0.914710 0.792706 0.171997 O\n0.434122 0.772084 0.050372 O\n0.749817 0.808155 0.050115 O\n0.060043 0.769592 0.054411 O\n0.133718 0.873502 0.331136 O\n0.193102 0.624050 0.340536 O\n0.914702 0.707293 0.327995 O\n0.434106 0.727907 0.449618 O\n0.749807 0.691844 0.449876 O\n0.060025 0.730406 0.445584 O\n",
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"elements": [
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"formula_full": "K6 Na2 Al24 Si24 H16 O96",
"formula_reduced": "K3NaAl12Si12(HO6)8",
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"energy": -1262.46011762,
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"updated_at": "2021-11-28T01:38:20.452000Z",
"spacegroup": 13
},
{
"id": "mp-1204558",
"created_at": "2022-09-04T14:43:20.443489Z",
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C\n0.724990 0.424294 0.011046 C\n0.405718 0.583391 0.844088 C\n0.594282 0.416609 0.155912 C\n0.590495 0.055474 0.110792 O\n0.409505 0.944526 0.889208 O\n0.979186 0.915443 0.052329 O\n0.020814 0.084557 0.947671 O\n0.641664 0.845836 0.006987 O\n0.358336 0.154164 0.993013 O\n0.854573 0.927552 0.285670 O\n0.145427 0.072448 0.714330 O\n0.865230 0.513786 0.314445 O\n0.134770 0.486214 0.685555 O\n0.067377 0.708183 0.139439 O\n0.932623 0.291817 0.860561 O\n0.923828 0.735244 0.365961 O\n0.076172 0.264756 0.634039 O\n0.710915 0.648043 0.091418 O\n0.289085 0.351957 0.908582 O\n0.344406 0.860986 0.497591 O\n0.655594 0.139014 0.502409 O\n0.586122 0.988981 0.331383 O\n0.413878 0.011019 0.668617 O\n0.699961 0.714207 0.482337 O\n0.300039 0.285793 0.517663 O\n0.111265 0.825933 0.245374 O\n0.888735 0.174067 0.754626 O\n0.360388 0.953099 0.086689 O\n0.639612 0.046901 0.913311 O\n0.379189 0.669224 0.139658 O\n0.620811 0.330776 0.860342 O\n0.175061 0.759967 0.435608 O\n0.824939 0.240033 0.564392 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O\n0.722465 0.336940 0.363557 O\n0.453463 0.738717 0.942531 O\n0.546537 0.261283 0.057469 O\n0.106178 0.545730 0.841435 O\n0.893822 0.454270 0.158565 O\n0.271846 0.529938 0.050553 O\n0.728154 0.470062 0.949447 O\n0.481676 0.545066 0.820179 O\n0.518324 0.454934 0.179821 O\n",
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"elements": [
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],
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"updated_at": "2021-11-28T01:36:12.650000Z",
"spacegroup": 2
},
{
"id": "mp-758000",
"created_at": "2022-09-04T14:40:22.781683Z",
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Fe\n0.116566 0.303713 0.676307 Fe\n0.331176 0.676151 0.818361 Fe\n0.323849 0.655024 0.485027 Fe\n0.344976 0.668824 0.151694 Fe\n0.167305 0.311161 0.345712 Fe\n0.212987 0.386762 0.043437 Fe\n0.613238 0.826225 0.710104 Fe\n0.303713 0.187147 0.842974 Fe\n0.311161 0.143856 0.512379 Fe\n0.688839 0.856144 0.012379 Fe\n0.696287 0.812853 0.342974 Fe\n0.386762 0.173775 0.210104 Fe\n0.787013 0.613238 0.543437 Fe\n0.832695 0.688839 0.845712 Fe\n0.655024 0.331176 0.651694 Fe\n0.676151 0.344976 0.985027 Fe\n0.668824 0.323849 0.318361 Fe\n0.883434 0.696287 0.176307 Fe\n0.826225 0.212987 0.876770 Fe\n0.812853 0.116566 0.509640 Fe\n0.856144 0.167305 0.179046 Fe\n0.172346 0.854895 0.813433 P\n0.129075 0.777604 0.508915 P\n0.217506 0.880520 0.146827 P\n0.119480 0.336986 0.813494 P\n0.327436 0.688606 0.009045 P\n0.145105 0.317451 0.480100 P\n0.311394 0.638831 0.675711 P\n0.361169 0.672564 0.342378 P\n0.222396 0.351470 0.175582 P\n0.648530 0.870925 0.842248 P\n0.336986 0.217506 0.980161 P\n0.317451 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0.070952 O\n0.071179 0.199907 0.162977 O\n0.177395 0.451944 0.521728 O\n0.187329 0.477812 0.194399 O\n0.375117 0.744801 0.404285 O\n0.286833 0.497944 0.639855 O\n0.369683 0.624883 0.737618 O\n0.344261 0.556265 0.982946 O\n0.443735 0.787996 0.649613 O\n0.480466 0.841928 0.011010 O\n0.361462 0.519534 0.344343 O\n0.163166 0.132823 0.676458 O\n0.193502 0.176864 0.018506 O\n0.273728 0.344193 0.799883 O\n0.324089 0.404026 0.119021 O\n0.502056 0.788889 0.306521 O\n0.199907 0.128728 0.329644 O\n0.292825 0.310262 0.465696 O\n0.319125 0.331279 0.223820 O\n0.522188 0.709517 0.861065 O\n0.595974 0.920063 0.785688 O\n0.548056 0.725451 0.188394 O\n0.322960 0.286838 0.921554 O\n0.668721 0.987846 0.890486 O\n0.518537 0.661445 0.513216 O\n0.340611 0.261194 0.588720 O\n0.655807 0.929535 0.466549 O\n0.689738 0.982562 0.132362 O\n0.310262 0.017438 0.632362 O\n0.344193 0.070465 0.966549 O\n0.659389 0.738806 0.088720 O\n0.481463 0.338555 0.013216 O\n0.331279 0.012154 0.390486 O\n0.677040 0.713162 0.421554 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O\n0.713162 0.036123 0.588220 O\n0.738806 0.079417 0.255387 O\n0.920063 0.324089 0.952355 O\n0.929535 0.273728 0.633216 O\n0.823136 0.016638 0.685172 O\n0.871272 0.071179 0.996311 O\n0.987846 0.319125 0.057153 O\n0.867177 0.030343 0.343124 O\n0.982562 0.292825 0.299029 O\n",
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"elements": [
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"formula_full": "Li24 Fe24 P24 O96",
"formula_reduced": "LiFePO4",
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"energy": -1241.36846339,
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"updated_at": "2021-11-28T01:34:55.703000Z",
"spacegroup": 170
},
{
"id": "mp-680394",
"created_at": "2022-09-04T14:39:29.143781Z",
"structure_string": "Ca24 Al8 Cd136\n1.0\n11.199472 -11.208200 0.000000\n11.199472 11.208200 0.000000\n-0.017464 0.000000 15.844609\nCa Al Cd\n24 8 136\ndirect\n0.198836 0.497885 0.310660 Ca\n0.801021 0.501172 0.313979 Ca\n0.501112 0.689599 0.201713 Ca\n0.689599 0.201713 0.501112 Ca\n0.803569 0.502102 0.690603 Ca\n0.502102 0.690603 0.803569 Ca\n0.187703 0.298805 0.998701 Ca\n0.699168 0.001072 0.190219 Ca\n0.998701 0.187703 0.298805 Ca\n0.298805 0.998701 0.187703 Ca\n0.310660 0.198836 0.497885 Ca\n0.698995 0.002394 0.811665 Ca\n0.809270 0.304688 0.000800 Ca\n0.190219 0.699168 0.001072 Ca\n0.304688 0.000800 0.809270 Ca\n0.002394 0.811665 0.698995 Ca\n0.690603 0.803569 0.502102 Ca\n0.313979 0.801021 0.501172 Ca\n0.000800 0.809270 0.304688 Ca\n0.001072 0.190219 0.699168 Ca\n0.497885 0.310660 0.198836 Ca\n0.501172 0.313979 0.801021 Ca\n0.201713 0.501112 0.689599 Ca\n0.811665 0.698995 0.002394 Ca\n0.068124 0.075357 0.947594 Al\n0.075357 0.947594 0.068124 Al\n0.582144 0.432992 0.494294 Al\n0.424765 0.424765 0.424765 Al\n0.432992 0.494294 0.582144 Al\n0.494294 0.582144 0.432992 Al\n0.947594 0.068124 0.075357 Al\n0.945566 0.945566 0.945566 Al\n0.001724 0.772796 0.909661 Cd\n0.697878 0.386838 0.837564 Cd\n0.831203 0.169154 0.168629 Cd\n0.999282 0.405515 0.342812 Cd\n0.169154 0.168629 0.831203 Cd\n0.697043 0.616982 0.164134 Cd\n0.300141 0.385183 0.152627 Cd\n0.656278 0.660261 0.345602 Cd\n0.504916 0.720336 0.588411 Cd\n0.387889 0.160689 0.694779 Cd\n0.501970 0.904398 0.158073 Cd\n0.597557 0.657870 0.002603 Cd\n0.094072 0.156294 0.499367 Cd\n0.345602 0.656278 0.660261 Cd\n0.694779 0.387889 0.160689 Cd\n0.500561 0.997925 0.315915 Cd\n0.595610 0.344845 0.999111 Cd\n0.236570 0.905614 0.998823 Cd\n0.500840 0.263085 0.404350 Cd\n0.905614 0.998823 0.236570 Cd\n0.405515 0.342812 0.999282 Cd\n0.500589 0.100062 0.505965 Cd\n0.998823 0.236570 0.905614 Cd\n0.838729 0.162826 0.839622 Cd\n0.655885 0.000522 0.406559 Cd\n0.280588 0.589290 0.498914 Cd\n0.660170 0.201452 0.883496 Cd\n0.116384 0.344832 0.800332 Cd\n0.501757 0.904925 0.844467 Cd\n0.904398 0.158073 0.501970 Cd\n0.002603 0.597557 0.657870 Cd\n0.688380 0.501467 0.999410 Cd\n0.837574 0.837574 0.837574 Cd\n0.883496 0.660170 0.201452 Cd\n0.616982 0.164134 0.697043 Cd\n0.117621 0.340073 0.198778 Cd\n0.665485 0.665485 0.665485 Cd\n0.301126 0.616449 0.158085 Cd\n0.999882 0.501406 0.185603 Cd\n0.904925 0.844467 0.501757 Cd\n0.000642 0.598600 0.999059 Cd\n0.315915 0.500561 0.997925 Cd\n0.298688 0.379995 0.843302 Cd\n0.198778 0.117621 0.340073 Cd\n0.340911 0.663080 0.338308 Cd\n0.802389 0.883766 0.343272 Cd\n0.156294 0.499367 0.094072 Cd\n0.404350 0.500840 0.263085 Cd\n0.660520 0.802529 0.115535 Cd\n0.346033 0.199718 0.880126 Cd\n0.097281 0.842233 0.502803 Cd\n0.800332 0.116384 0.344832 Cd\n0.656363 0.201118 0.116469 Cd\n0.999410 0.688380 0.501467 Cd\n0.660375 0.803117 0.885779 Cd\n0.201118 0.116469 0.656363 Cd\n0.885779 0.660375 0.803117 Cd\n0.094326 0.001847 0.770830 Cd\n0.844467 0.501757 0.904925 Cd\n0.841417 0.298423 0.623983 Cd\n0.997373 0.241941 0.092225 Cd\n0.406559 0.655885 0.000522 Cd\n0.842233 0.502803 0.097281 Cd\n0.510855 0.501789 0.908634 Cd\n0.324129 0.324129 0.324129 Cd\n0.340073 0.198778 0.117621 Cd\n0.344845 0.999111 0.595610 Cd\n0.908634 0.510855 0.501789 Cd\n0.663080 0.338308 0.340911 Cd\n0.162826 0.839622 0.838729 Cd\n0.342812 0.999282 0.405515 Cd\n0.501406 0.185603 0.999882 Cd\n0.154760 0.154760 0.154760 Cd\n0.617460 0.842141 0.699270 Cd\n0.100062 0.505965 0.500589 Cd\n0.720336 0.588411 0.504916 Cd\n0.505965 0.500589 0.100062 Cd\n0.589290 0.498914 0.280588 Cd\n0.407600 0.995463 0.999879 Cd\n0.699270 0.617460 0.842141 Cd\n0.168629 0.831203 0.169154 Cd\n0.623983 0.841417 0.298423 Cd\n0.241941 0.092225 0.997373 Cd\n0.263085 0.404350 0.500840 Cd\n0.842141 0.699270 0.617460 Cd\n0.498914 0.280588 0.589290 Cd\n0.501789 0.908634 0.510855 Cd\n0.160689 0.694779 0.387889 Cd\n0.385183 0.152627 0.300141 Cd\n0.999059 0.000642 0.598600 Cd\n0.501467 0.999410 0.688380 Cd\n0.116469 0.656363 0.201118 Cd\n0.997925 0.315915 0.500561 Cd\n0.772796 0.909661 0.001724 Cd\n0.770830 0.094326 0.001847 Cd\n0.501198 0.813493 0.000797 Cd\n0.201452 0.883496 0.660170 Cd\n0.995463 0.999879 0.407600 Cd\n0.158085 0.301126 0.616449 Cd\n0.338308 0.340911 0.663080 Cd\n0.616449 0.158085 0.301126 Cd\n0.158073 0.501970 0.904398 Cd\n0.000522 0.406559 0.655885 Cd\n0.802529 0.115535 0.660520 Cd\n0.164134 0.697043 0.616982 Cd\n0.000797 0.501198 0.813493 Cd\n0.660261 0.345602 0.656278 Cd\n0.115535 0.660520 0.802529 Cd\n0.909661 0.001724 0.772796 Cd\n0.001847 0.770830 0.094326 Cd\n0.199718 0.880126 0.346033 Cd\n0.839622 0.838729 0.162826 Cd\n0.298423 0.623983 0.841417 Cd\n0.598600 0.999059 0.000642 Cd\n0.499367 0.094072 0.156294 Cd\n0.152627 0.300141 0.385183 Cd\n0.999879 0.407600 0.995463 Cd\n0.883766 0.343272 0.802389 Cd\n0.343272 0.802389 0.883766 Cd\n0.344832 0.800332 0.116384 Cd\n0.657870 0.002603 0.597557 Cd\n0.405805 0.501829 0.754660 Cd\n0.092225 0.997373 0.241941 Cd\n0.999111 0.595610 0.344845 Cd\n0.803117 0.885779 0.660375 Cd\n0.837564 0.697878 0.386838 Cd\n0.754660 0.405805 0.501829 Cd\n0.379995 0.843302 0.298688 Cd\n0.501829 0.754660 0.405805 Cd\n0.588411 0.504916 0.720336 Cd\n0.843302 0.298688 0.379995 Cd\n0.813493 0.000797 0.501198 Cd\n0.386838 0.837564 0.697878 Cd\n0.185603 0.999882 0.501406 Cd\n0.502803 0.097281 0.842233 Cd\n0.880126 0.346033 0.199718 Cd\n",
"nsites": 168,
"nelements": 3,
"elements": [
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"Cd"
],
"chemical_system": "Al-Ca-Cd",
"density": 6.873568286349558,
"density_atomic": 0.04223420652823254,
"volume": 3977.818309139917,
"volume_molar": 14.258917723420105,
"formula_full": "Ca24 Al8 Cd136",
"formula_reduced": "Ca3AlCd17",
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"energy": -234.05223058,
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"total_magnetization": 0.0218951,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:29.646000Z",
"spacegroup": 146
},
{
"id": "mp-707368",
"created_at": "2022-09-04T14:42:45.540868Z",
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0.896104 H\n0.953316 0.626282 0.603896 H\n0.453316 0.873718 0.396104 H\n0.046684 0.126282 0.896104 H\n0.546684 0.373718 0.103896 H\n0.201353 0.434565 0.394829 H\n0.701353 0.065435 0.605171 H\n0.798647 0.934565 0.105171 H\n0.298647 0.565435 0.894829 H\n0.798647 0.565435 0.605171 H\n0.298647 0.934565 0.394829 H\n0.201353 0.065435 0.894829 H\n0.701353 0.434565 0.105171 H\n0.406623 0.258377 0.246551 H\n0.906623 0.241623 0.753449 H\n0.593377 0.758377 0.253449 H\n0.093377 0.741623 0.746551 H\n0.593377 0.741623 0.753449 H\n0.093377 0.758377 0.246551 H\n0.406623 0.241623 0.746551 H\n0.906623 0.258377 0.253449 H\n0.279104 0.323158 0.196857 H\n0.779104 0.176842 0.803143 H\n0.720896 0.823158 0.303143 H\n0.220896 0.676842 0.696857 H\n0.720896 0.676842 0.803143 H\n0.220896 0.823158 0.196857 H\n0.279104 0.176842 0.696857 H\n0.779104 0.323158 0.303143 H\n0.879306 0.057436 0.463965 H\n0.379306 0.442564 0.536035 H\n0.120694 0.557436 0.036035 H\n0.620694 0.942564 0.963965 H\n0.120694 0.942564 0.536035 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"formula_reduced": "KP2H8SN7O2",
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"updated_at": "2021-11-28T01:36:00.534000Z",
"spacegroup": 61
},
{
"id": "mp-707908",
"created_at": "2022-09-04T14:42:27.753075Z",
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},
{
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}