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{
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{
"id": "mp-1211520",
"created_at": "2022-09-04T14:40:20.764787Z",
"structure_string": "K4 Fe4 Br16\n1.0\n7.843048 0.000000 0.000000\n0.000000 10.470456 0.000000\n0.000000 0.000000 10.526089\nK Fe Br\n4 4 16\ndirect\n0.320939 0.250000 0.250000 K\n0.679061 0.750000 0.750000 K\n0.179061 0.750000 0.250000 K\n0.820939 0.250000 0.750000 K\n0.250000 0.000000 0.679168 Fe\n0.750000 0.000000 0.320832 Fe\n0.250000 0.500000 0.820832 Fe\n0.750000 0.500000 0.179168 Fe\n0.163026 0.175345 0.554596 Br\n0.836974 0.824655 0.445404 Br\n0.336974 0.824655 0.554596 Br\n0.336974 0.675345 0.945404 Br\n0.663026 0.175345 0.445404 Br\n0.663026 0.324655 0.054596 Br\n0.163026 0.324655 0.945404 Br\n0.836974 0.675345 0.054596 Br\n0.985861 0.043621 0.186416 Br\n0.014139 0.956379 0.813584 Br\n0.514139 0.956379 0.186416 Br\n0.514139 0.543621 0.313584 Br\n0.485861 0.043621 0.813584 Br\n0.485861 0.456379 0.686416 Br\n0.985861 0.456379 0.313584 Br\n0.014139 0.543621 0.686416 Br\n",
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{
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"structure_string": "In1 Cu1 Au2\n1.0\n-5.111807 5.473215 7.724137\n5.111807 -5.473215 7.724137\n5.111807 5.473215 -7.724137\nIn Cu Au\n1 1 2\ndirect\n0.000000 0.500000 0.500000 In\n0.000000 0.000000 0.000000 Cu\n0.000000 0.238956 0.238956 Au\n0.000000 0.761044 0.761044 Au\n",
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],
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"updated_at": "2021-11-28T01:35:45.578000Z",
"spacegroup": 71
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{
"id": "mp-761266",
"created_at": "2022-09-04T14:45:55.392129Z",
"structure_string": "Li12 Mn2 V6 P12 O48\n1.0\n8.627381 0.000000 0.000000\n-0.666626 8.604681 0.000000\n-3.509950 -3.779029 11.644677\nLi Mn V P O\n12 2 6 12 48\ndirect\n0.994375 0.001805 0.874292 Li\n0.995114 0.006647 0.376272 Li\n0.711769 0.287513 0.625751 Li\n0.500740 0.500065 0.749375 Li\n0.711653 0.287767 0.124812 Li\n0.500458 0.500835 0.500421 Li\n0.285266 0.710584 0.873780 Li\n0.499732 0.499671 0.250682 Li\n0.499499 0.498509 0.999030 Li\n0.289565 0.712515 0.376560 Li\n0.003751 0.992476 0.626322 Li\n0.004930 0.996983 0.124189 Li\n0.942552 0.624653 0.933638 Mn\n0.625301 0.942791 0.683842 Mn\n0.377339 0.058263 0.818883 V\n0.379173 0.057461 0.321141 V\n0.058020 0.378855 0.570829 V\n0.058054 0.376980 0.069484 V\n0.943733 0.619176 0.430379 V\n0.619301 0.943335 0.180082 V\n0.714039 0.286210 0.875015 P\n0.335275 0.139098 0.567784 P\n0.139320 0.335498 0.818210 P\n0.713699 0.286545 0.375085 P\n0.339016 0.137211 0.068283 P\n0.137135 0.338514 0.317911 P\n0.867124 0.660446 0.683694 P\n0.660656 0.867348 0.932035 P\n0.288087 0.716066 0.625459 P\n0.861831 0.660919 0.181193 P\n0.661075 0.861931 0.432991 P\n0.284962 0.712553 0.125012 P\n0.339114 0.012709 0.954042 O\n0.386287 0.054369 0.663129 O\n0.827525 0.256512 0.982876 O\n0.339584 0.012011 0.455066 O\n0.737144 0.170610 0.763551 O\n0.159040 0.151124 0.798982 O\n0.538362 0.265766 0.884567 O\n0.150489 0.159689 0.547813 O\n0.398706 0.049271 0.162959 O\n0.827823 0.259916 0.484073 O\n0.740714 0.171755 0.266642 O\n0.157151 0.154987 0.303060 O\n0.454298 0.296266 0.601296 O\n0.054351 0.386152 0.913386 O\n0.012986 0.339254 0.704772 O\n0.740157 0.461549 0.864466 O\n0.537470 0.263616 0.383544 O\n0.296535 0.454799 0.851777 O\n0.155617 0.156608 0.054517 O\n0.456162 0.295899 0.102458 O\n0.049552 0.398132 0.412688 O\n0.706014 0.546594 0.648899 O\n0.011151 0.339718 0.204223 O\n0.737000 0.462428 0.365696 O\n0.265534 0.539127 0.632933 O\n0.990030 0.658358 0.799234 O\n0.295504 0.455749 0.351846 O\n0.952881 0.597083 0.587953 O\n0.547838 0.706027 0.898415 O\n0.844764 0.856837 0.946341 O\n0.703382 0.544072 0.147239 O\n0.463980 0.740805 0.615368 O\n0.263884 0.537450 0.135130 O\n0.987173 0.660393 0.295308 O\n0.950484 0.599156 0.086241 O\n0.543131 0.703772 0.397962 O\n0.855321 0.844274 0.697419 O\n0.258907 0.827413 0.734169 O\n0.171713 0.742398 0.516705 O\n0.595305 0.953061 0.835767 O\n0.844093 0.841043 0.445865 O\n0.460850 0.737222 0.115947 O\n0.842101 0.843946 0.194362 O\n0.256834 0.828452 0.232648 O\n0.662969 0.986963 0.548437 O\n0.170864 0.736660 0.013626 O\n0.601242 0.950387 0.338417 O\n0.655434 0.990392 0.045750 O\n",
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],
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"density_atomic": 0.09254411110253694,
"volume": 864.4526274757956,
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"formula_full": "Li12 Mn2 V6 P12 O48",
"formula_reduced": "Li6MnV3(PO4)6",
"formula_anonymous": "AB3C6D6E24",
"energy": -610.11645643,
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"updated_at": "2021-11-28T01:37:10.829000Z",
"spacegroup": 1
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{
"id": "mp-570512",
"created_at": "2022-09-04T14:45:03.234246Z",
"structure_string": "Li4 W4 Cl24\n1.0\n7.169763 -6.367213 0.000000\n7.169763 6.367213 0.000000\n1.515267 0.000000 9.468415\nLi W Cl\n4 4 24\ndirect\n0.340029 0.340029 0.340029 Li\n0.168141 0.669103 0.168465 Li\n0.168465 0.168141 0.669103 Li\n0.669103 0.168465 0.168141 Li\n0.503950 0.990190 0.503481 W\n0.999016 0.999016 0.999016 W\n0.503481 0.503950 0.990190 W\n0.990190 0.503481 0.503950 W\n0.933659 0.272273 0.572046 Cl\n0.424082 0.775635 0.567086 Cl\n0.077602 0.220920 0.919823 Cl\n0.567086 0.424082 0.775635 Cl\n0.919823 0.077602 0.220920 Cl\n0.421720 0.072653 0.722608 Cl\n0.572046 0.933659 0.272273 Cl\n0.085999 0.430007 0.274220 Cl\n0.225714 0.419655 0.574580 Cl\n0.220920 0.919823 0.077602 Cl\n0.574580 0.225714 0.419655 Cl\n0.934895 0.770363 0.071320 Cl\n0.775635 0.567086 0.424082 Cl\n0.721923 0.924792 0.574012 Cl\n0.430007 0.274220 0.085999 Cl\n0.274220 0.085999 0.430007 Cl\n0.419655 0.574580 0.225714 Cl\n0.770363 0.071320 0.934895 Cl\n0.072653 0.722608 0.421720 Cl\n0.574012 0.721923 0.924792 Cl\n0.924791 0.574012 0.721923 Cl\n0.722608 0.421720 0.072653 Cl\n0.272273 0.572046 0.933659 Cl\n0.071320 0.934895 0.770363 Cl\n",
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],
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"density": 3.100202717456655,
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"volume": 864.4929559750975,
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"formula_full": "Li4 W4 Cl24",
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"updated_at": "2021-11-28T01:36:47.815000Z",
"spacegroup": 146
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{
"id": "mp-768756",
"created_at": "2022-09-04T14:44:28.691153Z",
"structure_string": "Li8 Bi4 B20 O40\n1.0\n16.420050 0.000000 0.000000\n0.000000 7.258737 0.000000\n0.000000 0.332886 7.253268\nLi Bi B O\n8 4 20 40\ndirect\n0.841448 0.984745 0.089142 Li\n0.658552 0.484745 0.089142 Li\n0.085746 0.390950 0.307265 Li\n0.414254 0.890950 0.307265 Li\n0.585746 0.109050 0.692735 Li\n0.914254 0.609050 0.692735 Li\n0.341448 0.515255 0.910858 Li\n0.158552 0.015255 0.910858 Li\n0.875114 0.476980 0.168694 Bi\n0.624886 0.976980 0.168694 Bi\n0.375114 0.023020 0.831306 Bi\n0.124886 0.523020 0.831306 Bi\n0.978925 0.078377 0.197402 B\n0.521075 0.578377 0.197402 B\n0.231536 0.485591 0.229509 B\n0.268464 0.985591 0.229509 B\n0.478925 0.256334 0.259299 B\n0.021075 0.756334 0.259299 B\n0.378963 0.507114 0.310613 B\n0.121037 0.007114 0.310613 B\n0.725767 0.478044 0.451255 B\n0.774233 0.978044 0.451255 B\n0.225767 0.021956 0.548745 B\n0.274233 0.521956 0.548745 B\n0.878963 0.992886 0.689387 B\n0.621037 0.492886 0.689387 B\n0.978925 0.243666 0.740701 B\n0.521075 0.743666 0.740701 B\n0.731536 0.014409 0.770491 B\n0.768464 0.514409 0.770491 B\n0.478925 0.421623 0.802598 B\n0.021075 0.921623 0.802598 B\n0.166457 0.459686 0.115857 O\n0.333543 0.959686 0.115857 O\n0.914977 0.190486 0.141845 O\n0.585023 0.690486 0.141845 O\n0.190154 0.021021 0.170489 O\n0.537093 0.387855 0.187777 O\n0.309846 0.521021 0.170489 O\n0.962907 0.887855 0.187777 O\n0.497713 0.073315 0.265741 O\n0.002287 0.573315 0.265741 O\n0.744605 0.466863 0.268619 O\n0.053894 0.138238 0.251847 O\n0.755395 0.966863 0.268619 O\n0.446106 0.638238 0.251847 O\n0.406437 0.316568 0.322089 O\n0.093563 0.816568 0.322089 O\n0.214104 0.469780 0.420740 O\n0.285896 0.969780 0.420740 O\n0.649219 0.436803 0.510963 O\n0.149219 0.063197 0.489037 O\n0.850781 0.936803 0.510963 O\n0.350781 0.563197 0.489037 O\n0.714104 0.030220 0.579260 O\n0.785896 0.530220 0.579260 O\n0.906437 0.183432 0.677911 O\n0.593563 0.683432 0.677911 O\n0.553894 0.361762 0.748153 O\n0.244605 0.033137 0.731381 O\n0.946106 0.861762 0.748153 O\n0.255395 0.533137 0.731381 O\n0.997713 0.426685 0.734259 O\n0.502287 0.926685 0.734259 O\n0.037093 0.112145 0.812223 O\n0.690154 0.478979 0.829511 O\n0.462907 0.612145 0.812223 O\n0.809846 0.978979 0.829511 O\n0.414977 0.309514 0.858155 O\n0.085023 0.809514 0.858155 O\n0.666457 0.040314 0.884143 O\n0.833543 0.540314 0.884143 O\n",
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{
"id": "mp-757510",
"created_at": "2022-09-04T14:39:36.903334Z",
"structure_string": "Li4 Ni16 P12 O48\n1.0\n6.243920 0.000000 0.000000\n0.000000 9.770298 0.000000\n0.000000 0.000000 14.171304\nLi Ni P O\n4 16 12 48\ndirect\n0.057235 0.746384 0.250000 Li\n0.442765 0.246384 0.750000 Li\n0.557235 0.753616 0.250000 Li\n0.942765 0.253616 0.750000 Li\n0.147071 0.457849 0.596298 Ni\n0.147071 0.457849 0.903702 Ni\n0.136471 0.851956 0.616366 Ni\n0.136471 0.851956 0.883634 Ni\n0.363529 0.351956 0.116366 Ni\n0.363529 0.351956 0.383634 Ni\n0.352929 0.957849 0.096298 Ni\n0.352929 0.957849 0.403702 Ni\n0.647071 0.042151 0.596298 Ni\n0.647071 0.042151 0.903702 Ni\n0.636471 0.648044 0.616366 Ni\n0.636471 0.648044 0.883634 Ni\n0.863529 0.148044 0.116366 Ni\n0.863529 0.148044 0.383634 Ni\n0.852929 0.542151 0.403702 Ni\n0.852929 0.542151 0.096298 Ni\n0.991895 0.402853 0.250000 P\n0.137439 0.130842 0.574166 P\n0.137439 0.130842 0.925834 P\n0.362561 0.630842 0.074166 P\n0.362561 0.630842 0.425834 P\n0.508105 0.902853 0.750000 P\n0.491895 0.097147 0.250000 P\n0.637439 0.369158 0.574166 P\n0.637439 0.369158 0.925834 P\n0.862561 0.869158 0.425834 P\n0.862561 0.869158 0.074166 P\n0.008105 0.597147 0.750000 P\n0.035127 0.966794 0.118106 O\n0.035127 0.966794 0.381894 O\n0.061076 0.443440 0.750000 O\n0.105833 0.654602 0.657912 O\n0.105833 0.654602 0.842088 O\n0.060184 0.206355 0.013883 O\n0.060184 0.206355 0.486117 O\n0.178752 0.520965 0.050676 O\n0.178752 0.520965 0.449324 O\n0.212791 0.238204 0.644900 O\n0.212791 0.238204 0.855100 O\n0.237011 0.379590 0.250000 O\n0.262989 0.879590 0.750000 O\n0.287209 0.738204 0.355100 O\n0.287209 0.738204 0.144900 O\n0.321248 0.020965 0.550676 O\n0.321248 0.020965 0.949324 O\n0.439816 0.706355 0.513883 O\n0.439816 0.706355 0.986117 O\n0.394167 0.154602 0.157912 O\n0.394167 0.154602 0.342088 O\n0.438924 0.943440 0.250000 O\n0.464873 0.466794 0.618106 O\n0.464873 0.466794 0.881894 O\n0.535127 0.533206 0.118106 O\n0.535127 0.533206 0.381894 O\n0.561076 0.056560 0.750000 O\n0.605833 0.845398 0.657912 O\n0.605833 0.845398 0.842088 O\n0.560184 0.293645 0.013883 O\n0.560184 0.293645 0.486117 O\n0.678752 0.979035 0.449324 O\n0.678752 0.979035 0.050676 O\n0.712791 0.261796 0.644900 O\n0.712791 0.261796 0.855100 O\n0.737011 0.120410 0.250000 O\n0.762989 0.620410 0.750000 O\n0.787209 0.761796 0.144900 O\n0.787209 0.761796 0.355100 O\n0.821248 0.479035 0.550676 O\n0.821248 0.479035 0.949324 O\n0.939816 0.793645 0.513883 O\n0.939816 0.793645 0.986117 O\n0.894167 0.345398 0.157912 O\n0.894167 0.345398 0.342088 O\n0.938924 0.556560 0.250000 O\n0.964873 0.033206 0.618106 O\n0.964873 0.033206 0.881894 O\n",
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"formula_full": "Li4 Ni16 P12 O48",
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{
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"id": "mp-775374",
"created_at": "2022-09-04T14:42:26.838828Z",
"structure_string": "Li12 Mn4 V4 P12 O48\n1.0\n8.636909 0.000000 0.000000\n-0.814192 8.640761 0.000000\n-3.453851 -3.751835 11.585309\nLi Mn V P O\n12 4 4 12 48\ndirect\n0.993716 0.001271 0.126738 Li\n0.998924 0.001476 0.624561 Li\n0.711371 0.287829 0.374132 Li\n0.500237 0.502000 0.250437 Li\n0.714272 0.292031 0.877569 Li\n0.497348 0.499625 0.498214 Li\n0.287897 0.709835 0.125158 Li\n0.499793 0.500222 0.751159 Li\n0.499800 0.500026 0.000211 Li\n0.287325 0.710439 0.623289 Li\n0.002104 0.997023 0.373537 Li\n0.007766 0.998415 0.875303 Li\n0.941545 0.629750 0.183577 Mn\n0.625788 0.943507 0.435078 Mn\n0.058871 0.370622 0.314647 Mn\n0.058084 0.373300 0.816310 Mn\n0.942633 0.622485 0.679882 V\n0.379764 0.055938 0.070103 V\n0.621324 0.944153 0.931428 V\n0.376980 0.056478 0.569020 V\n0.715700 0.289914 0.125370 P\n0.865210 0.665694 0.431517 P\n0.661162 0.867341 0.184195 P\n0.712774 0.286762 0.625080 P\n0.858881 0.664950 0.932746 P\n0.661980 0.861494 0.681095 P\n0.334642 0.134586 0.317271 P\n0.141415 0.334074 0.067674 P\n0.285248 0.712617 0.374526 P\n0.337764 0.131699 0.817264 P\n0.138750 0.339454 0.568091 P\n0.285219 0.712506 0.875084 P\n0.984182 0.662148 0.047670 O\n0.948177 0.609057 0.334343 O\n0.741897 0.173908 0.017152 O\n0.989661 0.655095 0.543828 O\n0.826116 0.265406 0.237693 O\n0.844688 0.857140 0.197773 O\n0.740613 0.463888 0.114000 O\n0.855439 0.850314 0.452173 O\n0.945723 0.615364 0.838186 O\n0.737900 0.173342 0.514711 O\n0.827271 0.262565 0.736490 O\n0.844265 0.842889 0.693569 O\n0.703527 0.550634 0.398337 O\n0.597839 0.954004 0.089388 O\n0.659840 0.988466 0.300327 O\n0.539029 0.264233 0.133060 O\n0.736147 0.461229 0.615170 O\n0.546863 0.705017 0.148812 O\n0.838788 0.847896 0.951614 O\n0.700267 0.544280 0.897325 O\n0.599711 0.951327 0.586891 O\n0.450698 0.295681 0.351447 O\n0.662805 0.985438 0.795658 O\n0.537494 0.262287 0.635106 O\n0.461911 0.740112 0.365539 O\n0.343666 0.011587 0.204808 O\n0.543851 0.702518 0.646749 O\n0.389926 0.052087 0.413799 O\n0.299521 0.454385 0.102045 O\n0.161903 0.151603 0.049495 O\n0.451514 0.293785 0.851331 O\n0.261990 0.537689 0.384876 O\n0.462287 0.736900 0.867496 O\n0.343543 0.008886 0.703785 O\n0.401818 0.046835 0.912874 O\n0.299246 0.457412 0.603559 O\n0.149164 0.144488 0.297125 O\n0.173206 0.735602 0.262031 O\n0.256896 0.826030 0.482750 O\n0.053512 0.385239 0.162290 O\n0.157548 0.158527 0.556949 O\n0.260231 0.536424 0.884612 O\n0.153227 0.141612 0.801269 O\n0.174044 0.739479 0.765148 O\n0.015876 0.337207 0.451616 O\n0.259390 0.825916 0.984011 O\n0.047866 0.400592 0.661946 O\n0.014635 0.335955 0.952903 O\n",
"nsites": 80,
"nelements": 5,
"elements": [
"Li",
"Mn",
"V",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P-V",
"density": 3.162161481171049,
"density_atomic": 0.09252775577011609,
"volume": 864.6054293023045,
"volume_molar": 6.508469496398382,
"formula_full": "Li12 Mn4 V4 P12 O48",
"formula_reduced": "Li3MnV(PO4)3",
"formula_anonymous": "ABC3D3E12",
"energy": -607.41635414,
"energy_per_atom": -7.592704426749999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -560.96835414,
"band_gap": 0.4086000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 24.0034331,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:48.324000Z",
"spacegroup": 1
}
]
}