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{
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"results": [
{
"id": "mp-1173227",
"created_at": "2022-09-04T14:46:36.273481Z",
"structure_string": "Sr6 Nd8 O18\n1.0\n8.518033 0.877564 -1.344243\n-3.087755 6.258201 -1.365790\n0.318810 0.423452 10.041963\nSr Nd O\n6 8 18\ndirect\n0.263978 0.743458 0.021192 Sr\n0.267027 0.343098 0.610886 Sr\n0.407695 0.358182 0.934301 Sr\n0.875375 0.007804 0.564821 Sr\n0.638174 0.084583 0.119979 Sr\n0.974076 0.406937 0.332126 Sr\n0.848413 0.435728 0.926283 Nd\n0.024319 0.047251 0.966154 Nd\n0.454936 0.897635 0.398180 Nd\n0.418446 0.408844 0.289636 Nd\n0.612204 0.792034 0.748819 Nd\n0.130640 0.760816 0.647894 Nd\n0.841279 0.788606 0.232599 Nd\n0.696959 0.378445 0.568575 Nd\n0.896207 0.766099 0.743240 O\n0.012091 0.800425 0.428708 O\n0.270402 0.565557 0.418320 O\n0.980346 0.392631 0.588576 O\n0.343110 0.681262 0.787154 O\n0.107109 0.391185 0.973510 O\n0.604689 0.012228 0.611561 O\n0.493665 0.712010 0.174673 O\n0.411737 0.204373 0.444492 O\n0.197528 0.094244 0.753357 O\n0.351078 0.130669 0.092384 O\n0.643375 0.620003 0.457299 O\n0.602531 0.450887 0.775513 O\n0.993506 0.748640 0.057366 O\n0.731530 0.440356 0.121068 O\n0.758168 0.070839 0.910240 O\n0.712607 0.112047 0.369860 O\n0.937396 0.098521 0.177232 O\n",
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{
"id": "mp-1238895",
"created_at": "2022-09-04T14:46:36.145180Z",
"structure_string": "Ti4 Cr4 Ag4 S16\n1.0\n6.496172 0.000000 0.000000\n-0.011362 7.603545 0.000000\n-0.955551 -1.856066 12.840822\nTi Cr Ag S\n4 4 4 16\ndirect\n0.148139 0.703949 0.285618 Ti\n0.766407 0.102792 0.000902 Ti\n0.238116 0.899817 0.997471 Ti\n0.362582 0.553382 0.716115 Ti\n0.840851 0.299092 0.722102 Cr\n0.632703 0.444362 0.279157 Cr\n0.634167 0.947745 0.286350 Cr\n0.368838 0.057018 0.713441 Cr\n0.883008 0.804660 0.695834 Ag\n0.107289 0.182303 0.302351 Ag\n0.751625 0.635818 0.999234 Ag\n0.259053 0.363534 0.001045 Ag\n0.875115 0.329601 0.892650 S\n0.133563 0.675439 0.110711 S\n0.921687 0.867433 0.895544 S\n0.087557 0.134903 0.102627 S\n0.750661 0.219342 0.355908 S\n0.238071 0.784057 0.635742 S\n0.807941 0.705588 0.339078 S\n0.167708 0.288006 0.663206 S\n0.673543 0.059855 0.644709 S\n0.332220 0.947824 0.365121 S\n0.682100 0.520331 0.651525 S\n0.318968 0.467119 0.342315 S\n0.581458 0.932451 0.109092 S\n0.428970 0.070938 0.890459 S\n0.631003 0.385744 0.109119 S\n0.376657 0.616898 0.892575 S\n",
"nsites": 28,
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],
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"density": 3.5186061648816915,
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"volume": 634.2587417213601,
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"formula_full": "Ti4 Cr4 Ag4 S16",
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"formula_anonymous": "ABCD4",
"energy": -173.50534027,
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{
"id": "mp-695079",
"created_at": "2022-09-04T14:46:36.147373Z",
"structure_string": "Rb1 Al6 H20 N5 F24\n1.0\n5.337196 0.000000 0.000000\n0.070587 5.356537 0.000000\n0.370336 0.179701 18.710495\nRb Al H N F\n1 6 20 5 24\ndirect\n0.100680 0.367614 0.820109 Rb\n0.339111 0.714537 0.346626 Al\n0.656923 0.373945 0.657859 Al\n0.848583 0.221709 0.336658 Al\n0.990544 0.972391 0.995344 Al\n0.159678 0.905840 0.670127 Al\n0.493468 0.483483 0.002297 Al\n0.501596 0.134171 0.190392 H\n0.823993 0.559233 0.120753 H\n0.821284 0.939092 0.504474 H\n0.988431 0.375092 0.176681 H\n0.848487 0.710919 0.243598 H\n0.836762 0.820721 0.218101 H\n0.010209 0.326974 0.090022 H\n0.143819 0.792855 0.231921 H\n0.143519 0.584529 0.120983 H\n0.143810 0.873782 0.587836 H\n0.213179 0.520747 0.588367 H\n0.187806 0.308280 0.469451 H\n0.308536 0.014919 0.475107 H\n0.494154 0.263654 0.489402 H\n0.391781 0.199269 0.407756 H\n0.573768 0.423663 0.848800 H\n0.611425 0.066339 0.795886 H\n0.498411 0.782635 0.784013 H\n0.635561 0.853459 0.862738 H\n0.813797 0.830164 0.787814 H\n0.473408 0.047447 0.142022 N\n0.779832 0.749791 0.502680 N\n0.993062 0.467136 0.127156 N\n0.344376 0.197487 0.461019 N\n0.638330 0.879139 0.808186 N\n0.491920 0.507060 0.093962 F\n0.312602 0.726900 0.239167 F\n0.581258 0.960484 0.336888 F\n0.580559 0.473664 0.333887 F\n0.842242 0.222400 0.427372 F\n0.639202 0.303446 0.571319 F\n0.983270 0.973534 0.087029 F\n0.866524 0.608902 0.683073 F\n0.856949 0.222149 0.244587 F\n0.888426 0.135149 0.686306 F\n0.097995 0.964469 0.335566 F\n0.148291 0.857253 0.763847 F\n0.096415 0.471964 0.334458 F\n0.992138 0.980241 0.902146 F\n0.310706 0.704995 0.438016 F\n0.245328 0.238816 0.993724 F\n0.122151 0.375812 0.576338 F\n0.242815 0.724028 0.992389 F\n0.407489 0.614085 0.670579 F\n0.409317 0.139579 0.685290 F\n0.613699 0.372273 0.791321 F\n0.501552 0.495078 0.902317 F\n0.738409 0.238667 0.994504 F\n0.741488 0.727369 0.991600 F\n",
"nsites": 56,
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"elements": [
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"Al",
"H",
"N",
"F"
],
"chemical_system": "Al-F-H-N-Rb",
"density": 2.4633125265514404,
"density_atomic": 0.10469006965951327,
"volume": 534.9122431777008,
"volume_molar": 5.7523514690419,
"formula_full": "Rb1 Al6 H20 N5 F24",
"formula_reduced": "RbAl6H20N5F24",
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"energy": -289.64295172000004,
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"updated_at": "2021-11-28T01:37:40.212000Z",
"spacegroup": 1
},
{
"id": "mp-776580",
"created_at": "2022-09-04T14:46:36.214544Z",
"structure_string": "Li5 Mn8 B8 O24\n1.0\n-5.276279 0.000000 0.000000\n-0.205541 -9.127637 0.000000\n2.484565 4.353787 10.272985\nLi Mn B O\n5 8 8 24\ndirect\n0.711551 0.747623 0.326818 Li\n0.461238 0.454761 0.070341 Li\n0.240345 0.261308 0.349202 Li\n0.225805 0.231737 0.611211 Li\n0.023125 0.991702 0.842520 Li\n0.970666 0.663088 0.115262 Mn\n0.976858 0.347348 0.869218 Mn\n0.744248 0.437841 0.372270 Mn\n0.745367 0.037381 0.614349 Mn\n0.479152 0.136942 0.121458 Mn\n0.531451 0.832656 0.866511 Mn\n0.259827 0.938229 0.372026 Mn\n0.222109 0.576993 0.619161 Mn\n0.969318 0.325829 0.126171 B\n0.775516 0.107602 0.380555 B\n0.735560 0.388340 0.625864 B\n0.454859 0.803216 0.114874 B\n0.513705 0.178816 0.874786 B\n0.249020 0.615061 0.373005 B\n0.261413 0.895621 0.637076 B\n0.031758 0.683776 0.862835 B\n0.017742 0.895452 0.655648 O\n0.723979 0.345139 0.154624 O\n0.867614 0.475575 0.578525 O\n0.889701 0.286861 0.678809 O\n0.588089 0.677903 0.128299 O\n0.539251 0.891800 0.051894 O\n0.956140 0.577907 0.910495 O\n0.908309 0.818581 0.874590 O\n0.673152 0.986827 0.408372 O\n0.605141 0.199137 0.330751 O\n0.762046 0.155534 0.843418 O\n0.501882 0.614535 0.366584 O\n0.475387 0.389799 0.614731 O\n0.239871 0.850999 0.166667 O\n0.434911 0.786722 0.671070 O\n0.349645 0.994523 0.585509 O\n0.142135 0.234846 0.166465 O\n0.046246 0.416300 0.059345 O\n0.412374 0.062407 0.907244 O\n0.379178 0.307720 0.876191 O\n0.150279 0.518781 0.427991 O\n0.075091 0.707690 0.326157 O\n0.252562 0.651884 0.808509 O\n0.040934 0.136374 0.406316 O\n",
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],
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"density": 3.170679997585324,
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"volume": 494.74654075024205,
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"formula_full": "Li5 Mn8 B8 O24",
"formula_reduced": "Li5Mn8(BO3)8",
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"energy": -365.21878916,
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{
"id": "mp-684943",
"created_at": "2022-09-04T14:46:36.244294Z",
"structure_string": "Ta22 O21\n1.0\n2.927806 0.000000 0.000000\n-0.029155 3.854998 0.000000\n-0.907172 -0.667668 57.997722\nTa O\n22 21\ndirect\n0.671483 0.138618 0.019512 Ta\n0.304401 0.185092 0.079667 Ta\n0.833304 0.716710 0.106954 Ta\n0.914180 0.684072 0.172491 Ta\n0.424334 0.125014 0.208031 Ta\n0.106428 0.005035 0.301797 Ta\n0.781582 0.999764 0.397103 Ta\n0.154737 0.000644 0.443617 Ta\n0.986628 0.000619 0.539922 Ta\n0.051107 0.004208 0.605574 Ta\n0.510768 0.999398 0.654042 Ta\n0.527371 0.867366 0.790217 Ta\n0.566082 0.909647 0.868282 Ta\n0.610512 0.912704 0.948851 Ta\n0.138760 0.645004 0.990020 Ta\n0.082436 0.511558 0.908715 Ta\n0.466513 0.000073 0.348674 Ta\n0.791004 0.015851 0.253186 Ta\n0.503252 0.001363 0.491457 Ta\n0.867777 0.017071 0.701614 Ta\n0.209167 0.083320 0.748043 Ta\n0.053221 0.175980 0.829120 Ta\n0.194240 0.154762 0.045686 O\n0.588858 0.901897 0.909608 O\n0.650933 0.078502 0.983072 O\n0.421855 0.616731 0.201521 O\n0.771742 0.518257 0.249285 O\n0.103266 0.505059 0.299633 O\n0.463275 0.500067 0.348966 O\n0.775673 0.499762 0.397002 O\n0.147545 0.500646 0.444608 O\n0.514079 0.501386 0.491560 O\n0.983133 0.499553 0.536000 O\n0.057779 0.505323 0.610106 O\n0.516382 0.499388 0.657066 O\n0.892026 0.521438 0.706141 O\n0.544750 0.381674 0.803910 O\n0.256032 0.572533 0.757143 O\n0.570986 0.403361 0.882819 O\n0.053409 0.687037 0.845052 O\n0.592203 0.412958 0.935802 O\n0.902815 0.738154 0.140481 O\n0.018973 0.002402 0.572651 O\n",
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{
"id": "mp-1073121",
"created_at": "2022-09-04T14:46:36.419815Z",
"structure_string": "Mg8 Si12\n1.0\n3.614428 0.000000 0.000000\n1.632452 5.805344 0.000000\n1.523589 2.295947 17.633523\nMg Si\n8 12\ndirect\n0.844517 0.128369 0.207187 Mg\n0.662110 0.859890 0.762100 Mg\n0.019284 0.902074 0.059656 Mg\n0.424640 0.224868 0.944795 Mg\n0.411770 0.399394 0.741126 Mg\n0.108961 0.477645 0.292362 Mg\n0.542929 0.357170 0.562378 Mg\n0.946460 0.694269 0.440664 Mg\n0.805253 0.373838 0.054689 Si\n0.651849 0.706208 0.957484 Si\n0.222911 0.471190 0.139533 Si\n0.193307 0.689291 0.870583 Si\n0.129802 0.055982 0.655880 Si\n0.399103 0.860152 0.316716 Si\n0.328774 0.867695 0.540722 Si\n0.152545 0.220719 0.447644 Si\n0.863383 0.708159 0.625591 Si\n0.739031 0.133299 0.359577 Si\n0.545056 0.753668 0.186353 Si\n0.008175 0.116170 0.834853 Si\n",
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{
"id": "mp-685224",
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"structure_string": "Sc22 Fe7 S40\n1.0\n6.455193 -0.040270 3.665093\n2.116030 6.057994 3.661358\n0.090089 0.041501 36.490713\nSc Fe S\n22 7 40\ndirect\n0.458463 0.024940 0.996843 Sc\n0.503751 0.014327 0.097480 Sc\n0.462632 0.011114 0.202667 Sc\n0.504593 0.493888 0.097703 Sc\n0.503021 0.492252 0.202228 Sc\n0.503115 0.011882 0.299055 Sc\n0.451758 0.017090 0.406730 Sc\n0.009762 0.498133 0.098248 Sc\n0.502826 0.491307 0.299173 Sc\n0.509648 0.479600 0.404673 Sc\n0.997317 0.460896 0.604553 Sc\n0.003142 0.501713 0.700069 Sc\n0.507180 0.488902 0.496766 Sc\n0.005004 0.496791 0.300633 Sc\n0.496791 0.500606 0.602882 Sc\n-0.001261 0.459895 0.804482 Sc\n0.467493 0.001689 0.803148 Sc\n0.006119 0.500624 0.901378 Sc\n0.467021 0.996730 0.604363 Sc\n0.008951 0.499255 0.496727 Sc\n0.497388 0.499746 0.802254 Sc\n0.504003 0.499518 0.999452 Sc\n0.911704 0.865499 0.172039 Fe\n0.913860 0.854011 0.374506 Fe\n0.494001 0.497074 0.697480 Fe\n0.912119 0.906045 0.569141 Fe\n0.483528 0.489330 0.900505 Fe\n0.916619 0.908524 0.769864 Fe\n0.927480 0.856748 0.970492 Fe\n0.250336 0.253544 0.050476 S\n0.248515 0.743008 0.050337 S\n0.247208 0.255851 0.148498 S\n0.733299 0.256676 0.050590 S\n0.247289 0.256175 0.250907 S\n0.283384 0.739203 0.147672 S\n0.247605 0.740305 0.251176 S\n0.745963 0.753674 0.049501 S\n0.247968 0.254816 0.348770 S\n0.742505 0.247646 0.150810 S\n0.735416 0.256958 0.250536 S\n0.741545 0.755751 0.150919 S\n0.241554 0.264248 0.450081 S\n0.284797 0.742387 0.346927 S\n0.741976 0.755268 0.249515 S\n0.245552 0.744583 0.450707 S\n0.744526 0.245305 0.350645 S\n0.245655 0.251066 0.550176 S\n0.743138 0.756912 0.350174 S\n0.735252 0.266784 0.450272 S\n0.248693 0.252792 0.651293 S\n0.265547 0.722455 0.551467 S\n0.248210 0.739926 0.652747 S\n0.733228 0.270030 0.550456 S\n0.737729 0.761675 0.449244 S\n0.251462 0.255653 0.748702 S\n0.721375 0.266485 0.654222 S\n0.755441 0.749683 0.552708 S\n0.250380 0.253333 0.850636 S\n0.274059 0.716253 0.748107 S\n0.756731 0.749728 0.647310 S\n0.253139 0.269214 0.946068 S\n0.250519 0.741169 0.851394 S\n0.728309 0.273779 0.748080 S\n0.757883 0.749440 0.752016 S\n0.719343 0.271694 0.854037 S\n0.292843 0.723616 0.944102 S\n0.745028 0.246537 0.949836 S\n0.759572 0.748578 0.846496 S\n0.743999 0.754674 0.951856 S\n",
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"id": "mp-773480",
"created_at": "2022-09-04T14:46:36.689983Z",
"structure_string": "Li10 V6 P16 O58\n1.0\n9.784149 0.000000 0.000000\n-4.885216 8.481237 0.000000\n-0.040402 -0.027279 13.989921\nLi V P O\n10 6 16 58\ndirect\n0.769534 0.663482 0.560998 Li\n0.904934 0.238909 0.561487 Li\n0.772043 0.090313 0.058044 Li\n0.320153 0.226349 0.060063 Li\n0.667011 0.902610 0.441211 Li\n0.337162 0.102218 0.561271 Li\n0.684817 0.771452 0.937928 Li\n0.224464 0.903023 0.940893 Li\n0.095955 0.324567 0.938173 Li\n0.040055 0.011818 0.501596 Li\n0.566248 0.000342 0.249114 V\n0.430036 0.999336 0.749357 V\n0.567841 0.565511 0.748877 V\n0.431576 0.437403 0.254036 V\n0.999651 0.568178 0.251022 V\n0.999888 0.435637 0.749254 V\n0.915970 0.684954 0.843190 P\n0.774246 0.687672 0.339209 P\n0.913371 0.227328 0.343914 P\n0.666031 0.333888 0.130414 P\n0.665476 0.331502 0.626363 P\n0.767926 0.088316 0.840503 P\n0.683680 0.912079 0.657635 P\n0.320237 0.233310 0.843808 P\n0.680704 0.768928 0.154822 P\n0.315043 0.089687 0.342797 P\n0.227731 0.909604 0.160767 P\n0.333194 0.667826 0.371505 P\n0.335285 0.667452 0.870905 P\n0.082554 0.774910 0.656199 P\n0.224369 0.309175 0.659306 P\n0.086876 0.317359 0.159251 P\n0.997296 0.792930 0.572212 O\n0.915022 0.658607 0.336057 O\n0.750521 0.755598 0.064327 O\n0.746942 0.661488 0.840317 O\n0.906529 0.523846 0.822255 O\n0.815322 0.478500 0.178654 O\n0.912084 0.382804 0.327828 O\n0.998899 0.238706 0.069002 O\n0.916713 0.253200 0.841546 O\n0.679642 0.488682 0.667178 O\n0.617449 0.528846 0.327262 O\n0.809200 0.319159 0.667017 O\n0.667922 0.334817 0.024203 O\n0.663731 0.331219 0.519355 O\n0.670093 0.184474 0.169278 O\n0.480887 0.380842 0.823027 O\n0.515959 0.333758 0.171443 O\n0.742931 0.083034 0.337376 O\n0.791779 0.998819 0.750511 O\n0.773467 0.998102 0.568826 O\n0.753120 0.997921 0.930491 O\n0.618312 0.098744 0.820531 O\n0.509087 0.188991 0.666983 O\n0.662133 0.917327 0.159087 O\n0.469625 0.088979 0.330714 O\n0.343709 0.260382 0.330030 O\n0.793474 0.792628 0.246755 O\n0.774141 0.773382 0.428749 O\n0.208375 0.202454 0.578381 O\n0.662757 0.744129 0.659295 O\n0.526966 0.907855 0.670084 O\n0.335516 0.083607 0.842667 O\n0.487351 0.812887 0.333671 O\n0.379944 0.901647 0.178644 O\n0.240217 0.998065 0.070894 O\n0.227978 0.020976 0.433296 O\n0.204905 0.998218 0.251307 O\n0.254729 0.917668 0.660704 O\n0.488425 0.674305 0.828792 O\n0.521635 0.619099 0.179305 O\n0.326687 0.813980 0.830828 O\n0.337225 0.668119 0.977647 O\n0.331193 0.657728 0.477132 O\n0.186246 0.667476 0.324933 O\n0.381000 0.464239 0.668209 O\n0.330550 0.516602 0.324350 O\n0.083425 0.741944 0.165101 O\n0.000427 0.794099 0.751156 O\n0.006172 0.764756 0.930243 O\n0.083184 0.619546 0.666057 O\n0.187670 0.513423 0.830608 O\n0.094210 0.476296 0.176975 O\n0.254768 0.338253 0.159306 O\n0.247450 0.248055 0.935073 O\n0.203034 0.211944 0.757704 O\n0.082487 0.339282 0.661207 O\n0.989449 0.219413 0.434532 O\n0.001085 0.207467 0.250867 O\n",
"nsites": 90,
"nelements": 4,
"elements": [
"Li",
"V",
"P",
"O"
],
"chemical_system": "Li-O-P-V",
"density": 2.5726886340030473,
"density_atomic": 0.07752557396109871,
"volume": 1160.9072387540243,
"volume_molar": 7.767940890088513,
"formula_full": "Li10 V6 P16 O58",
"formula_reduced": "Li5V3P8O29",
"formula_anonymous": "A3B5C8D29",
"energy": -682.75131017,
"energy_per_atom": -7.586125668555556,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -632.70531017,
"band_gap": 0.5802999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9996961,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:37.727000Z",
"spacegroup": 1
}
]
}