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{
"id": "mp-531952",
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"structure_string": "K8 W24 Br56\n1.0\n14.134414 0.000000 0.000000\n0.000000 14.398117 0.000000\n0.000000 0.000000 14.419577\nK W Br\n8 24 56\ndirect\n0.500000 0.000000 0.000000 K\n0.000000 0.500000 0.000000 K\n0.250000 0.750000 0.250000 K\n0.750000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 K\n0.000000 0.000000 0.500000 K\n0.750000 0.250000 0.750000 K\n0.250000 0.750000 0.750000 K\n0.622520 0.540030 0.029350 W\n0.877480 0.959970 0.029350 W\n0.530524 0.379532 0.040945 W\n0.969476 0.120468 0.040945 W\n0.040890 0.968327 0.120070 W\n0.459110 0.531673 0.120070 W\n0.459110 0.968327 0.379930 W\n0.040890 0.531673 0.379930 W\n0.530524 0.120468 0.459055 W\n0.969476 0.379532 0.459055 W\n0.877480 0.540030 0.470650 W\n0.622520 0.959970 0.470650 W\n0.377480 0.040030 0.529350 W\n0.122520 0.459970 0.529350 W\n0.030524 0.620468 0.540945 W\n0.469476 0.879532 0.540945 W\n0.959110 0.468327 0.620070 W\n0.540890 0.031673 0.620070 W\n0.540890 0.468327 0.879930 W\n0.959110 0.031673 0.879930 W\n0.469476 0.620468 0.959055 W\n0.030524 0.879532 0.959055 W\n0.122520 0.040030 0.970650 W\n0.377480 0.459970 0.970650 W\n0.193924 0.887661 0.049120 Br\n0.306076 0.612339 0.049120 Br\n0.793807 0.592819 0.071213 Br\n0.706193 0.907181 0.071213 Br\n0.576188 0.209668 0.096373 Br\n0.923812 0.290332 0.096373 Br\n0.551971 0.691152 0.108208 Br\n0.948029 0.808848 0.108208 Br\n0.367868 0.370630 0.131944 Br\n0.132132 0.129370 0.131944 Br\n0.888236 0.047832 0.191409 Br\n0.611764 0.452168 0.191409 Br\n0.096448 0.577075 0.210353 Br\n0.403552 0.922925 0.210353 Br\n0.403552 0.577075 0.289647 Br\n0.096448 0.922925 0.289647 Br\n0.611764 0.047832 0.308591 Br\n0.888236 0.452168 0.308591 Br\n0.367868 0.129370 0.368056 Br\n0.132132 0.370630 0.368056 Br\n0.948029 0.691152 0.391792 Br\n0.551971 0.808848 0.391792 Br\n0.923812 0.209668 0.403627 Br\n0.576188 0.290332 0.403627 Br\n0.706193 0.592819 0.428787 Br\n0.793807 0.907181 0.428787 Br\n0.193924 0.612339 0.450880 Br\n0.306076 0.887661 0.450880 Br\n0.693924 0.112339 0.549120 Br\n0.806076 0.387661 0.549120 Br\n0.206193 0.092819 0.571213 Br\n0.293807 0.407181 0.571213 Br\n0.423812 0.709668 0.596373 Br\n0.076188 0.790332 0.596373 Br\n0.448029 0.191152 0.608208 Br\n0.051971 0.308848 0.608208 Br\n0.867868 0.629370 0.631944 Br\n0.632132 0.870630 0.631944 Br\n0.388236 0.952168 0.691409 Br\n0.111764 0.547832 0.691409 Br\n0.903552 0.077075 0.710353 Br\n0.596448 0.422925 0.710353 Br\n0.596448 0.077075 0.789647 Br\n0.903552 0.422925 0.789647 Br\n0.388236 0.547832 0.808591 Br\n0.111764 0.952168 0.808591 Br\n0.867868 0.870630 0.868056 Br\n0.632132 0.629370 0.868056 Br\n0.051971 0.191152 0.891792 Br\n0.448029 0.308848 0.891792 Br\n0.076188 0.709668 0.903627 Br\n0.423812 0.790332 0.903627 Br\n0.293807 0.092819 0.928787 Br\n0.206193 0.407181 0.928787 Br\n0.693924 0.387661 0.950880 Br\n0.806076 0.112339 0.950880 Br\n",
"nsites": 88,
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"elements": [
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"W",
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],
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"volume": 2934.512924223107,
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"formula_full": "K8 W24 Br56",
"formula_reduced": "KW3Br7",
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"updated_at": "2021-11-28T01:34:27.984000Z",
"spacegroup": 48
},
{
"id": "mp-763784",
"created_at": "2022-09-04T14:39:37.183834Z",
"structure_string": "Li1 Mn2 F6\n1.0\n4.502069 2.807856 0.000000\n-4.502069 2.807856 0.000000\n0.000000 0.113894 4.511082\nLi Mn F\n1 2 6\ndirect\n0.004906 0.995094 0.000000 Li\n0.321198 0.678802 0.500000 Mn\n0.668369 0.331631 0.500000 Mn\n0.673081 0.032576 0.269520 F\n0.335772 0.007756 0.748335 F\n0.992244 0.664228 0.251665 F\n0.650622 0.623482 0.723577 F\n0.967424 0.326919 0.730480 F\n0.376518 0.349378 0.276423 F\n",
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"formula_full": "Li1 Mn2 F6",
"formula_reduced": "LiMn2F6",
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},
{
"id": "mp-1043656",
"created_at": "2022-09-04T14:39:37.184672Z",
"structure_string": "Ca1 Bi4 O8\n1.0\n5.952783 -3.566344 0.000000\n5.952783 3.566344 0.000000\n3.816167 0.000000 5.795800\nCa Bi O\n1 4 8\ndirect\n0.500000 0.500000 0.500000 Ca\n0.000000 0.500000 0.500000 Bi\n0.500000 0.000000 0.500000 Bi\n0.500000 0.500000 0.000000 Bi\n0.000000 0.000000 0.000000 Bi\n0.282791 0.751050 0.751050 O\n0.248950 0.248950 0.717209 O\n0.717209 0.248950 0.248950 O\n0.248950 0.717209 0.248950 O\n0.271075 0.271075 0.271075 O\n0.728925 0.728925 0.728925 O\n0.751050 0.282791 0.751050 O\n0.751050 0.751050 0.282791 O\n",
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"elements": [
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"Bi",
"O"
],
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"density": 6.7747596420006895,
"density_atomic": 0.05282708939469887,
"volume": 246.08586520582625,
"volume_molar": 11.3997209178144,
"formula_full": "Ca1 Bi4 O8",
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"formula_anonymous": "AB4C8",
"energy": -78.27660680999999,
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"updated_at": "2021-11-28T01:34:33.685000Z",
"spacegroup": 166
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{
"id": "mp-1204713",
"created_at": "2022-09-04T14:39:37.189354Z",
"structure_string": "Li8 Zn8 B24 H96\n1.0\n14.983120 0.000000 0.000000\n0.000000 8.840079 0.000000\n0.000000 3.851368 10.074789\nLi Zn B H\n8 8 24 96\ndirect\n0.628353 0.249472 0.084025 Li\n0.128353 0.250528 0.915975 Li\n0.371647 0.750528 0.915975 Li\n0.871647 0.749472 0.084025 Li\n0.595171 0.243947 0.774206 Li\n0.095171 0.256053 0.225794 Li\n0.404829 0.756053 0.225794 Li\n0.904829 0.743947 0.774206 Li\n0.613260 0.747401 0.770657 Zn\n0.113260 0.752599 0.229343 Zn\n0.386740 0.252599 0.229343 Zn\n0.886740 0.247401 0.770657 Zn\n0.767854 0.888752 0.409984 Zn\n0.267854 0.611248 0.590016 Zn\n0.232146 0.111248 0.590016 Zn\n0.732146 0.388752 0.409984 Zn\n0.895041 0.854302 0.516741 B\n0.395041 0.645698 0.483259 B\n0.104959 0.145698 0.483259 B\n0.604959 0.354302 0.516741 B\n0.762383 0.775442 0.244676 B\n0.262383 0.724558 0.755324 B\n0.237617 0.224558 0.755324 B\n0.737617 0.275442 0.244676 B\n0.558616 0.489165 0.846482 B\n0.058616 0.010835 0.153518 B\n0.441384 0.510835 0.153518 B\n0.941384 0.989165 0.846482 B\n0.499759 0.928398 0.843913 B\n0.999759 0.571602 0.156087 B\n0.500241 0.071602 0.156087 B\n0.000241 0.428398 0.843913 B\n0.631792 0.872870 0.531121 B\n0.131792 0.627130 0.468879 B\n0.368208 0.127130 0.468879 B\n0.868208 0.372870 0.531121 B\n0.758217 0.691177 0.871789 B\n0.258217 0.808823 0.128211 B\n0.241783 0.308823 0.128211 B\n0.741783 0.191177 0.871789 B\n0.960818 0.797078 0.487964 H\n0.460818 0.702922 0.512036 H\n0.039182 0.202922 0.512036 H\n0.539182 0.297078 0.487964 H\n0.902034 0.910730 0.604180 H\n0.402034 0.589270 0.395820 H\n0.097966 0.089270 0.395820 H\n0.597966 0.410730 0.604180 H\n0.876482 0.977021 0.416133 H\n0.376482 0.522979 0.583867 H\n0.123518 0.022979 0.583867 H\n0.623518 0.477021 0.416133 H\n0.836237 0.746443 0.548117 H\n0.336237 0.753557 0.451883 H\n0.163763 0.253557 0.451883 H\n0.663763 0.246443 0.548117 H\n0.753255 0.847058 0.125970 H\n0.253255 0.652942 0.874030 H\n0.246745 0.152942 0.874030 H\n0.746745 0.347058 0.125970 H\n0.838963 0.787184 0.279691 H\n0.338963 0.712816 0.720309 H\n0.161037 0.212816 0.720309 H\n0.661037 0.287184 0.279691 H\n0.701971 0.836926 0.293085 H\n0.201971 0.663074 0.706915 H\n0.298029 0.163074 0.706915 H\n0.798029 0.336926 0.293085 H\n0.757594 0.131612 0.276492 H\n0.257594 0.368388 0.723508 H\n0.242406 0.868388 0.723508 H\n0.742406 0.631612 0.276492 H\n0.512906 0.615626 0.815573 H\n0.012906 0.884374 0.184427 H\n0.487094 0.384374 0.184427 H\n0.987094 0.115626 0.815573 H\n0.629716 0.508473 0.786349 H\n0.129716 0.991527 0.213651 H\n0.370284 0.491527 0.213651 H\n0.870284 0.008473 0.786349 H\n0.570339 0.443451 0.965642 H\n0.070339 0.056549 0.034358 H\n0.429661 0.556549 0.034358 H\n0.929661 0.943451 0.965642 H\n0.509812 0.401801 0.811166 H\n0.009812 0.098199 0.188834 H\n0.490188 0.598199 0.188834 H\n0.990188 0.901801 0.811166 H\n0.457827 0.879105 0.768685 H\n0.957827 0.620895 0.231315 H\n0.542173 0.120895 0.231315 H\n0.042173 0.379105 0.768685 H\n0.504998 0.075829 0.791972 H\n0.004998 0.424171 0.208028 H\n0.495002 0.924171 0.208028 H\n0.995002 0.575829 0.791972 H\n0.465579 0.889693 0.953964 H\n0.965579 0.610307 0.046036 H\n0.534421 0.110307 0.046036 H\n0.034421 0.389693 0.953964 H\n0.577188 0.870013 0.867628 H\n0.077188 0.629987 0.132372 H\n0.422812 0.129987 0.132372 H\n0.922812 0.370013 0.867628 H\n0.579734 0.899860 0.442020 H\n0.079734 0.600140 0.557980 H\n0.420266 0.100140 0.557980 H\n0.920266 0.399860 0.442020 H\n0.696898 0.970231 0.503606 H\n0.196898 0.529769 0.496394 H\n0.303102 0.029769 0.496394 H\n0.803102 0.470231 0.503606 H\n0.596024 0.922511 0.613976 H\n0.096024 0.577489 0.386024 H\n0.403976 0.077489 0.386024 H\n0.903976 0.422511 0.613976 H\n0.656055 0.730736 0.574275 H\n0.156055 0.769264 0.425725 H\n0.343945 0.269264 0.425725 H\n0.843945 0.230736 0.574275 H\n0.703432 0.621792 0.955427 H\n0.203432 0.878208 0.044573 H\n0.296568 0.378208 0.044573 H\n0.796568 0.121792 0.955427 H\n0.728655 0.805600 0.773233 H\n0.228655 0.694400 0.226767 H\n0.271345 0.194400 0.226767 H\n0.771345 0.305600 0.773233 H\n0.808919 0.766846 0.916745 H\n0.308919 0.733154 0.083255 H\n0.191081 0.233154 0.083255 H\n0.691081 0.266846 0.916745 H\n0.796370 0.596595 0.830493 H\n0.296370 0.903405 0.169507 H\n0.203630 0.403405 0.169507 H\n0.703630 0.096595 0.830493 H\n",
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"elements": [
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"volume": 1334.4255946352835,
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"formula_full": "Li8 Zn8 B24 H96",
"formula_reduced": "LiZn(BH4)3",
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"energy": -544.5925197699999,
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{
"id": "mp-1223289",
"created_at": "2022-09-04T14:39:37.194181Z",
"structure_string": "La6 Cr1 Ge2 S14\n1.0\n5.173861 -8.961390 0.000000\n5.173861 8.961390 0.000000\n0.000000 0.000000 5.874303\nLa Cr Ge S\n6 1 2 14\ndirect\n0.103490 0.793254 0.752685 La\n0.689764 0.896510 0.752685 La\n0.206746 0.310236 0.752685 La\n0.561557 0.539307 0.251205 La\n0.977750 0.438443 0.251205 La\n0.460693 0.022250 0.251205 La\n0.333333 0.666667 0.521053 Cr\n0.000000 0.000000 0.167940 Ge\n0.666667 0.333333 0.662961 Ge\n0.181293 0.753233 0.290104 S\n0.571940 0.818707 0.290104 S\n0.246767 0.428060 0.290104 S\n0.487516 0.581903 0.754992 S\n0.094387 0.512484 0.754992 S\n0.418097 0.905613 0.754992 S\n0.000000 0.000000 0.542141 S\n0.666667 0.333333 0.037703 S\n0.226943 0.079680 0.018497 S\n0.852736 0.773057 0.018497 S\n0.920320 0.147264 0.018497 S\n0.439145 0.251894 0.514366 S\n0.812750 0.560855 0.514366 S\n0.748106 0.187250 0.514366 S\n",
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{
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"created_at": "2022-09-04T14:39:37.221341Z",
"structure_string": "Li4 Fe4 P4 O16\n1.0\n-1.116185 -0.436640 5.842892\n6.659882 0.068474 0.036101\n2.896704 9.106550 -0.015584\nLi Fe P O\n4 4 4 16\ndirect\n0.598477 0.191563 0.278568 Li\n0.401627 0.810651 0.721160 Li\n0.437039 0.330590 0.678567 Li\n0.558971 0.672701 0.320945 Li\n0.013820 0.933514 0.283837 Fe\n0.796665 0.355283 0.932125 Fe\n0.987074 0.064872 0.716793 Fe\n0.204366 0.646090 0.066517 Fe\n0.163348 0.285632 0.384866 P\n0.835291 0.714678 0.614802 P\n0.287356 0.182031 0.008880 P\n0.714340 0.817225 0.991540 P\n0.535695 0.258200 0.063150 O\n0.466500 0.740551 0.936925 O\n0.311373 0.126165 0.367344 O\n0.688733 0.875233 0.632257 O\n0.917740 0.212471 0.325440 O\n0.081570 0.785738 0.674464 O\n0.794488 0.046160 0.887171 O\n0.207833 0.953033 0.113585 O\n0.129323 0.337109 0.022059 O\n0.872580 0.662421 0.978203 O\n0.172273 0.277968 0.550406 O\n0.825547 0.721350 0.449542 O\n0.278923 0.179215 0.847528 O\n0.722135 0.818613 0.153131 O\n0.737456 0.480681 0.703492 O\n0.259456 0.520264 0.296706 O\n",
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{
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