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{
"id": "mp-1099945",
"created_at": "2022-09-04T14:42:57.835683Z",
"structure_string": "K16 Na16 W32 O80\n1.0\n0.003136 0.019559 11.645137\n11.759202 0.024042 0.003512\n-5.849072 15.493078 -5.798095\nK Na W O\n16 16 32 80\ndirect\n0.305188 0.067430 0.108703 K\n0.302131 0.560161 0.106473 K\n0.805442 0.062662 0.110152 K\n0.803684 0.561170 0.108086 K\n0.201591 0.934757 0.393449 K\n0.191635 0.927724 0.881598 K\n0.702886 0.437674 0.397008 K\n0.691919 0.428075 0.883847 K\n0.701292 0.933705 0.394329 K\n0.058446 0.293382 0.109775 K\n0.053071 0.791115 0.105546 K\n0.553769 0.291002 0.108010 K\n0.553374 0.794138 0.104959 K\n0.452472 0.713150 0.395364 K\n0.439427 0.706186 0.881700 K\n0.940873 0.703858 0.881308 K\n0.299449 0.070869 0.604436 Na\n0.301638 0.563472 0.600530 Na\n0.803624 0.066970 0.603931 Na\n0.798384 0.568413 0.601824 Na\n0.204038 0.439624 0.406134 Na\n0.198672 0.434838 0.896826 Na\n0.697039 0.934207 0.895406 Na\n0.052089 0.282748 0.604071 Na\n0.050599 0.786975 0.600892 Na\n0.551102 0.285675 0.602889 Na\n0.553229 0.785871 0.602722 Na\n0.456365 0.216267 0.408392 Na\n0.448382 0.210614 0.896360 Na\n0.953568 0.218645 0.406466 Na\n0.946914 0.211314 0.895743 Na\n0.951053 0.717513 0.403994 Na\n0.005679 0.998201 0.995914 W\n0.015907 0.002094 0.504080 W\n0.002483 0.495456 0.994807 W\n0.014961 0.502429 0.502269 W\n0.503553 0.997736 0.993793 W\n0.514604 0.006078 0.506405 W\n0.504609 0.495674 0.994829 W\n0.515914 0.501652 0.506608 W\n0.254690 0.249195 0.995513 W\n0.264668 0.254621 0.505735 W\n0.252717 0.744315 0.992915 W\n0.264591 0.749632 0.503681 W\n0.755531 0.243880 0.993501 W\n0.768339 0.251981 0.506202 W\n0.753028 0.747652 0.993957 W\n0.765031 0.752973 0.506146 W\n0.099236 0.108965 0.259841 W\n0.087733 0.098071 0.748009 W\n0.096002 0.592990 0.256470 W\n0.087437 0.581899 0.737934 W\n0.597212 0.101680 0.257705 W\n0.584758 0.088339 0.746590 W\n0.598071 0.592166 0.250081 W\n0.587110 0.588443 0.742586 W\n0.346806 0.404073 0.260089 W\n0.336273 0.400279 0.748384 W\n0.348178 0.912453 0.248984 W\n0.336212 0.907943 0.738973 W\n0.855408 0.404511 0.252501 W\n0.841306 0.399371 0.743367 W\n0.852222 0.908535 0.251177 W\n0.833832 0.911885 0.746089 W\n0.130315 0.124557 0.490229 O\n0.123185 0.121329 0.985254 O\n0.128691 0.615985 0.483175 O\n0.122809 0.612939 0.982723 O\n0.633035 0.125531 0.494703 O\n0.623159 0.115221 0.981005 O\n0.632212 0.622360 0.493528 O\n0.622782 0.617783 0.984605 O\n0.131463 0.376396 0.002392 O\n0.148326 0.388118 0.522146 O\n0.133962 0.875136 0.005264 O\n0.146244 0.880981 0.519693 O\n0.632728 0.373253 0.004363 O\n0.648457 0.384612 0.523434 O\n0.633691 0.877554 0.003008 O\n0.648823 0.887878 0.525466 O\n0.382060 0.122988 0.489174 O\n0.374151 0.118920 0.982318 O\n0.380929 0.616616 0.492649 O\n0.371111 0.612756 0.983189 O\n0.883687 0.119928 0.488187 O\n0.874098 0.115242 0.982364 O\n0.884237 0.622501 0.491752 O\n0.872509 0.616193 0.985106 O\n0.382641 0.377036 0.002848 O\n0.397882 0.385603 0.521277 O\n0.381891 0.877184 0.004263 O\n0.399049 0.890547 0.526221 O\n0.885071 0.375722 0.005726 O\n0.900172 0.385867 0.521693 O\n0.880799 0.878042 0.003357 O\n0.897918 0.886111 0.521400 O\n0.073420 0.081670 0.137610 O\n0.092148 0.105999 0.639153 O\n0.069977 0.583195 0.139773 O\n0.091708 0.612539 0.638425 O\n0.571332 0.079804 0.136057 O\n0.586860 0.110155 0.642337 O\n0.574359 0.588841 0.134818 O\n0.595377 0.612454 0.640286 O\n0.447050 0.391477 0.367759 O\n0.439536 0.393813 0.857393 O\n0.448417 0.916578 0.365106 O\n0.440800 0.914552 0.854181 O\n0.954501 0.394428 0.364804 O\n0.935455 0.398487 0.856739 O\n0.947714 0.899501 0.364972 O\n0.943400 0.912865 0.857574 O\n0.324850 0.309054 0.138729 O\n0.339226 0.282117 0.640187 O\n0.325245 0.797909 0.137670 O\n0.337446 0.776139 0.639376 O\n0.830133 0.296520 0.136867 O\n0.851107 0.276719 0.640201 O\n0.828645 0.798468 0.137793 O\n0.838012 0.785825 0.642793 O\n0.201262 0.226852 0.367417 O\n0.189293 0.212115 0.857485 O\n0.207427 0.705464 0.366448 O\n0.186809 0.690481 0.854273 O\n0.704989 0.210519 0.367686 O\n0.701214 0.195927 0.855800 O\n0.699550 0.701220 0.366678 O\n0.681829 0.705770 0.855438 O\n0.443869 0.078328 0.273346 O\n0.418687 0.069881 0.750402 O\n0.440415 0.544304 0.250564 O\n0.418718 0.539205 0.730145 O\n0.947931 0.073533 0.276087 O\n0.923166 0.065518 0.749942 O\n0.939730 0.569610 0.270187 O\n0.918126 0.542227 0.727785 O\n0.192280 0.450186 0.273158 O\n0.172114 0.432249 0.751272 O\n0.187744 0.956590 0.247396 O\n0.166937 0.939735 0.728551 O\n0.696721 0.451023 0.253984 O\n0.672681 0.435313 0.731679 O\n0.691755 0.954593 0.248110 O\n0.666504 0.933986 0.746994 O\n",
"nsites": 144,
"nelements": 4,
"elements": [
"K",
"Na",
"W",
"O"
],
"chemical_system": "K-Na-O-W",
"density": 6.374871359105882,
"density_atomic": 0.06777893873157365,
"volume": 2124.5537728214695,
"volume_molar": 8.884973522305522,
"formula_full": "K16 Na16 W32 O80",
"formula_reduced": "KNaW2O5",
"formula_anonymous": "ABC2D5",
"energy": -1109.35530437,
"energy_per_atom": -7.703856280347223,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -912.37930437,
"band_gap": 0.3776000000000001,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 63.9999519,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:56.759000Z",
"spacegroup": 1
},
{
"id": "mp-1076758",
"created_at": "2022-09-04T14:42:24.649836Z",
"structure_string": "Sr28 Ca4 Fe20 Co12 O80\n1.0\n0.016194 -0.004073 10.919848\n11.356973 0.006038 0.016492\n-5.678238 15.901285 -5.473188\nSr Ca Fe Co O\n28 4 20 12 80\ndirect\n0.309793 0.063141 0.608552 Sr\n0.308418 0.563969 0.608766 Sr\n0.804897 0.063139 0.608944 Sr\n0.809729 0.567224 0.109032 Sr\n0.806258 0.564444 0.609554 Sr\n0.199391 0.435944 0.389731 Sr\n0.196442 0.436757 0.891969 Sr\n0.200733 0.936114 0.388146 Sr\n0.199503 0.936162 0.893346 Sr\n0.695176 0.435979 0.390542 Sr\n0.700732 0.440039 0.892621 Sr\n0.694263 0.934768 0.389711 Sr\n0.699953 0.936902 0.893776 Sr\n0.051967 0.293435 0.109623 Sr\n0.052636 0.296394 0.608083 Sr\n0.055276 0.795249 0.609201 Sr\n0.559716 0.291728 0.109842 Sr\n0.556422 0.295611 0.608518 Sr\n0.558849 0.798142 0.110047 Sr\n0.560945 0.797468 0.608771 Sr\n0.445585 0.201861 0.387134 Sr\n0.449289 0.204327 0.892000 Sr\n0.450063 0.703679 0.387483 Sr\n0.450998 0.706884 0.893251 Sr\n0.942724 0.201383 0.388559 Sr\n0.946627 0.205341 0.893161 Sr\n0.944858 0.702244 0.389496 Sr\n0.951351 0.705998 0.894038 Sr\n0.301055 0.063219 0.105230 Ca\n0.299824 0.567418 0.105536 Ca\n0.802305 0.065204 0.104807 Ca\n0.054167 0.789129 0.105469 Ca\n0.001246 0.000963 0.498573 Fe\n0.001431 0.498351 0.499205 Fe\n0.257109 0.251989 0.005751 Fe\n0.254095 0.249637 0.499722 Fe\n0.103595 0.085973 0.245723 Fe\n0.108545 0.091078 0.750315 Fe\n0.111385 0.593324 0.250250 Fe\n0.108555 0.590702 0.750051 Fe\n0.605357 0.090022 0.250201 Fe\n0.608688 0.091401 0.751231 Fe\n0.602541 0.587928 0.245213 Fe\n0.608514 0.591467 0.750078 Fe\n0.355856 0.407512 0.245947 Fe\n0.357510 0.408978 0.749595 Fe\n0.351272 0.906587 0.244215 Fe\n0.358647 0.908271 0.749193 Fe\n0.858088 0.407429 0.250260 Fe\n0.856687 0.408042 0.746982 Fe\n0.859790 0.912948 0.249250 Fe\n0.860376 0.910715 0.752622 Fe\n0.008368 0.001540 0.006700 Co\n0.008262 0.504024 0.005803 Co\n0.507776 0.001890 0.004061 Co\n0.506711 0.001012 0.499238 Co\n0.508463 0.504122 0.005822 Co\n0.510246 0.500073 0.501554 Co\n0.258563 0.753469 0.006625 Co\n0.254190 0.747809 0.499009 Co\n0.755632 0.249829 0.001234 Co\n0.751069 0.249379 0.499439 Co\n0.760101 0.754849 0.005796 Co\n0.754643 0.750045 0.499820 Co\n0.123551 0.120858 0.491976 O\n0.126696 0.123032 0.994616 O\n0.122786 0.618124 0.490745 O\n0.128809 0.622831 0.996216 O\n0.620635 0.120575 0.492343 O\n0.624986 0.123491 0.994328 O\n0.622755 0.623083 0.491090 O\n0.626255 0.625139 0.992043 O\n0.135058 0.381864 0.013184 O\n0.130011 0.374773 0.506583 O\n0.137879 0.882245 0.017671 O\n0.139385 0.872920 0.506530 O\n0.627050 0.384839 0.008058 O\n0.628250 0.377582 0.506382 O\n0.638162 0.884741 0.013463 O\n0.637194 0.876034 0.507741 O\n0.372701 0.122594 0.490874 O\n0.376052 0.119945 0.994707 O\n0.375376 0.624659 0.492591 O\n0.381430 0.614064 0.995686 O\n0.869743 0.121183 0.491711 O\n0.875355 0.117342 0.994785 O\n0.871911 0.620649 0.491784 O\n0.880171 0.623167 0.994525 O\n0.381844 0.383107 0.013408 O\n0.380024 0.380593 0.505379 O\n0.384555 0.884679 0.012853 O\n0.391217 0.887590 0.505697 O\n0.883241 0.383658 0.010098 O\n0.876737 0.377428 0.506067 O\n0.889362 0.884533 0.017851 O\n0.884027 0.877700 0.505935 O\n0.094109 0.098832 0.141966 O\n0.079649 0.090012 0.637689 O\n0.091321 0.608217 0.145080 O\n0.078943 0.589702 0.637856 O\n0.595353 0.098892 0.145984 O\n0.583910 0.095933 0.641643 O\n0.587114 0.595307 0.138458 O\n0.581155 0.593037 0.638741 O\n0.441411 0.407116 0.356515 O\n0.440341 0.402314 0.857209 O\n0.438086 0.908146 0.355206 O\n0.442792 0.901497 0.856570 O\n0.939202 0.406898 0.361768 O\n0.942157 0.398099 0.852625 O\n0.944351 0.912699 0.361621 O\n0.943797 0.904440 0.860581 O\n0.331909 0.284553 0.139600 O\n0.330565 0.296145 0.638538 O\n0.338505 0.784370 0.141272 O\n0.333137 0.796470 0.638543 O\n0.833709 0.288358 0.144067 O\n0.822232 0.297876 0.632785 O\n0.840656 0.795232 0.144196 O\n0.837086 0.795633 0.645008 O\n0.187646 0.197572 0.357096 O\n0.192531 0.202952 0.860486 O\n0.195685 0.703986 0.360959 O\n0.192576 0.702362 0.858714 O\n0.683338 0.200064 0.364301 O\n0.690501 0.205193 0.859787 O\n0.685580 0.702574 0.352835 O\n0.693667 0.704150 0.857871 O\n0.423250 0.060053 0.240261 O\n0.431559 0.063652 0.749680 O\n0.422570 0.560254 0.239769 O\n0.432322 0.563801 0.750243 O\n0.923750 0.066196 0.242018 O\n0.933021 0.065175 0.750708 O\n0.935427 0.559477 0.249050 O\n0.932753 0.563232 0.750255 O\n0.182097 0.436895 0.248810 O\n0.180708 0.435093 0.749451 O\n0.171540 0.926678 0.241284 O\n0.182264 0.936546 0.750238 O\n0.681976 0.436812 0.249794 O\n0.682115 0.436442 0.749298 O\n0.684047 0.938063 0.251021 O\n0.683121 0.937319 0.751212 O\n",
"nsites": 144,
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"elements": [
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"Ca",
"Fe",
"Co",
"O"
],
"chemical_system": "Ca-Co-Fe-O-Sr",
"density": 4.81432079779733,
"density_atomic": 0.07301723088941794,
"volume": 1972.137237278732,
"volume_molar": 8.247561139534755,
"formula_full": "Sr28 Ca4 Fe20 Co12 O80",
"formula_reduced": "Sr7CaFe5Co3O20",
"formula_anonymous": "AB3C5D7E20",
"energy": -1032.11415787,
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"band_gap": 0.0,
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"total_magnetization": 133.9868638,
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"updated_at": "2021-11-28T01:35:45.608000Z",
"spacegroup": 1
},
{
"id": "mp-1221051",
"created_at": "2022-09-04T14:39:18.010337Z",
"structure_string": "Nd20 Ti16 Ga4 O68\n1.0\n5.508581 0.000000 0.000000\n0.000000 7.736414 0.000000\n0.000000 3.933511 31.823429\nNd Ti Ga O\n20 16 4 68\ndirect\n0.236271 0.780179 0.917958 Nd\n0.729937 0.213698 0.580985 Nd\n0.270063 0.213698 0.080985 Nd\n0.763729 0.780179 0.417958 Nd\n0.251750 0.303270 0.902993 Nd\n0.746444 0.700599 0.596000 Nd\n0.253556 0.700599 0.096000 Nd\n0.748250 0.303270 0.402993 Nd\n0.760716 0.742649 0.006023 Nd\n0.260284 0.261653 0.491331 Nd\n0.739716 0.261653 0.991331 Nd\n0.239284 0.742649 0.506023 Nd\n0.123510 0.142770 0.721546 Nd\n0.630305 0.853760 0.779828 Nd\n0.369695 0.853760 0.279828 Nd\n0.876490 0.142770 0.221546 Nd\n0.185364 0.641828 0.703350 Nd\n0.701620 0.358025 0.801747 Nd\n0.298380 0.358025 0.301747 Nd\n0.814636 0.641828 0.203350 Nd\n0.740164 0.046451 0.906234 Ti\n0.230760 0.952391 0.592841 Ti\n0.769240 0.952391 0.092841 Ti\n0.259836 0.046451 0.406234 Ti\n0.199051 0.595273 0.822138 Ti\n0.683331 0.406162 0.679179 Ti\n0.316669 0.406162 0.179179 Ti\n0.800949 0.595273 0.322138 Ti\n0.201255 0.082206 0.823202 Ti\n0.691287 0.921103 0.676648 Ti\n0.308713 0.921103 0.176648 Ti\n0.798745 0.082206 0.323202 Ti\n0.253361 0.002516 0.998928 Ti\n0.746639 0.002516 0.498928 Ti\n0.232868 0.455853 0.593689 Ti\n0.767132 0.455853 0.093689 Ti\n0.252039 0.499995 0.999581 Ga\n0.747961 0.499995 0.499581 Ga\n0.734837 0.546777 0.905434 Ga\n0.265163 0.546777 0.405434 Ga\n0.332160 0.756548 0.997049 O\n0.837180 0.244775 0.504602 O\n0.162820 0.244775 0.004602 O\n0.667840 0.756548 0.497049 O\n0.464599 0.483564 0.948527 O\n0.967786 0.516834 0.551863 O\n0.032214 0.516834 0.051863 O\n0.535401 0.483564 0.448527 O\n0.402076 0.592422 0.773336 O\n0.892894 0.403475 0.726342 O\n0.107106 0.403475 0.226342 O\n0.597924 0.592422 0.273336 O\n0.530770 0.030508 0.035854 O\n0.033108 0.975586 0.464823 O\n0.966892 0.975586 0.964823 O\n0.469230 0.030508 0.535854 O\n0.418511 0.133442 0.779175 O\n0.912371 0.871083 0.720571 O\n0.087629 0.871083 0.220571 O\n0.581489 0.133442 0.279175 O\n0.669743 0.798437 0.912922 O\n0.170000 0.204887 0.589864 O\n0.830000 0.204887 0.089864 O\n0.330257 0.798437 0.412922 O\n0.393973 0.370764 0.702832 O\n0.913263 0.631139 0.795310 O\n0.086737 0.631139 0.295310 O\n0.606027 0.370764 0.202832 O\n0.531888 0.436206 0.035893 O\n0.031120 0.562095 0.464707 O\n0.968880 0.562095 0.964707 O\n0.468112 0.436206 0.535893 O\n0.133014 0.332002 0.829039 O\n0.647031 0.663685 0.671177 O\n0.352969 0.663685 0.171177 O\n0.866986 0.332002 0.329039 O\n0.036977 0.871545 0.636956 O\n0.537108 0.124726 0.862709 O\n0.462892 0.124726 0.362709 O\n0.963023 0.871545 0.136956 O\n0.823173 0.285273 0.918288 O\n0.323302 0.711018 0.580519 O\n0.676698 0.711018 0.080519 O\n0.176827 0.285273 0.418288 O\n0.550108 0.420812 0.618782 O\n0.050414 0.581276 0.880564 O\n0.949586 0.581276 0.380564 O\n0.449892 0.420812 0.118782 O\n0.460082 0.069614 0.950282 O\n0.965358 0.931459 0.550743 O\n0.034642 0.931459 0.050743 O\n0.539918 0.069614 0.450282 O\n0.040891 0.492350 0.637948 O\n0.523159 0.507092 0.859308 O\n0.476841 0.507092 0.359308 O\n0.959109 0.492350 0.137948 O\n0.424152 0.916554 0.711172 O\n0.930549 0.078073 0.789398 O\n0.069451 0.078073 0.289398 O\n0.575848 0.916554 0.211172 O\n0.293513 0.835001 0.829458 O\n0.784004 0.165893 0.670177 O\n0.215996 0.165893 0.170177 O\n0.706487 0.835001 0.329458 O\n0.547842 0.962608 0.618845 O\n0.051639 0.032097 0.881328 O\n0.948361 0.032097 0.381328 O\n0.452158 0.962608 0.118845 O\n",
"nsites": 108,
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"elements": [
"Nd",
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"Ga",
"O"
],
"chemical_system": "Ga-Nd-O-Ti",
"density": 6.14349534473484,
"density_atomic": 0.07963378166548649,
"volume": 1356.208354560757,
"volume_molar": 7.56229408430821,
"formula_full": "Nd20 Ti16 Ga4 O68",
"formula_reduced": "Nd5Ti4GaO17",
"formula_anonymous": "AB4C5D17",
"energy": -958.78597399,
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{
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{
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"created_at": "2022-09-04T14:41:26.168171Z",
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"elements": [
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"updated_at": "2021-11-28T01:35:23.324000Z",
"spacegroup": 205
},
{
"id": "mp-1198886",
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}
]
}