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{
"id": "mp-1178182",
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"structure_string": "Li15 Ni8 P12 O48\n1.0\n8.765397 0.000000 0.000000\n0.027066 8.867719 0.000000\n0.023515 0.020107 12.269264\nLi Ni P O\n15 8 12 48\ndirect\n0.772298 0.282774 0.180347 Li\n0.264082 0.703917 0.182773 Li\n0.428350 0.945709 0.212946 Li\n0.925419 0.553752 0.286699 Li\n0.430024 0.442828 0.286532 Li\n0.257882 0.204908 0.315219 Li\n0.764125 0.805024 0.313035 Li\n0.239658 0.203004 0.683645 Li\n0.739190 0.798106 0.683774 Li\n0.071982 0.443687 0.713234 Li\n0.570961 0.557680 0.713455 Li\n0.570276 0.058548 0.785476 Li\n0.072060 0.944455 0.787347 Li\n0.739899 0.297152 0.816741 Li\n0.239903 0.702225 0.816618 Li\n0.454646 0.249928 0.109670 Ni\n0.953410 0.750953 0.109328 Ni\n0.454257 0.749437 0.391462 Ni\n0.952746 0.244491 0.388465 Ni\n0.546354 0.251027 0.610472 Ni\n0.047179 0.751602 0.609668 Ni\n0.046392 0.251089 0.892911 Ni\n0.546435 0.748553 0.891607 Ni\n0.747650 0.043161 0.997052 P\n0.249802 0.952645 0.999936 P\n0.608416 0.602256 0.149759 P\n0.599990 0.107018 0.351761 P\n0.107059 0.894393 0.349209 P\n0.249416 0.451369 0.500070 P\n0.750421 0.548300 0.500311 P\n0.895315 0.105943 0.649363 P\n0.394612 0.894354 0.649248 P\n0.395261 0.393874 0.851515 P\n0.895118 0.605465 0.851170 P\n0.106273 0.397764 0.150727 P\n0.578897 0.649927 0.033367 O\n0.071833 0.345531 0.036012 O\n0.161584 0.842615 0.076251 O\n0.660855 0.150554 0.076731 O\n0.353767 0.043917 0.075893 O\n0.849209 0.943281 0.066711 O\n0.598792 0.428140 0.168134 O\n0.096277 0.572413 0.163570 O\n0.266928 0.347192 0.190197 O\n0.767072 0.655562 0.191313 O\n0.979103 0.338488 0.229535 O\n0.478946 0.670918 0.224123 O\n0.981935 0.817661 0.279010 O\n0.472358 0.176833 0.277576 O\n0.268042 0.845434 0.308572 O\n0.758810 0.163305 0.315552 O\n0.095222 0.067665 0.339302 O\n0.590981 0.933836 0.330701 O\n0.353958 0.543520 0.423725 O\n0.854539 0.454764 0.425288 O\n0.662614 0.658446 0.423159 O\n0.160458 0.342946 0.423471 O\n0.570408 0.146229 0.470322 O\n0.078181 0.845343 0.467000 O\n0.922430 0.150696 0.532123 O\n0.420643 0.850636 0.531759 O\n0.338535 0.343564 0.577451 O\n0.839465 0.657115 0.576917 O\n0.645159 0.456926 0.576302 O\n0.145019 0.544557 0.575654 O\n0.407781 0.067322 0.670212 O\n0.908843 0.932133 0.668730 O\n0.734792 0.155749 0.690820 O\n0.233747 0.844790 0.690747 O\n0.022931 0.176545 0.723274 O\n0.522203 0.821050 0.722178 O\n0.523139 0.322898 0.777073 O\n0.023145 0.676129 0.776866 O\n0.234471 0.344766 0.810512 O\n0.734671 0.655356 0.809456 O\n0.908532 0.431870 0.831664 O\n0.408619 0.567272 0.831706 O\n0.146254 0.044968 0.923819 O\n0.639276 0.958606 0.919684 O\n0.838257 0.155986 0.924095 O\n0.338401 0.842295 0.923748 O\n0.422593 0.347533 0.968152 O\n0.921967 0.650833 0.967597 O\n",
"nsites": 83,
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"elements": [
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"P",
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],
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"density": 2.9832193547116166,
"density_atomic": 0.08703141958718964,
"volume": 953.6785725625112,
"volume_molar": 6.919501932249779,
"formula_full": "Li15 Ni8 P12 O48",
"formula_reduced": "Li15Ni8(PO4)12",
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"updated_at": "2021-11-28T01:34:36.416000Z",
"spacegroup": 1
},
{
"id": "mp-1076470",
"created_at": "2022-09-04T14:39:11.172712Z",
"structure_string": "Sr8 Ca24 Co28 Cu4 O80\n1.0\n-0.013917 0.004577 10.716213\n11.109646 0.007145 -0.014290\n-5.537832 15.274013 -5.344924\nSr Ca Co Cu O\n8 24 28 4 80\ndirect\n0.306910 0.562150 0.613950 Sr\n0.808896 0.059101 0.612158 Sr\n0.200842 0.441812 0.891156 Sr\n0.062050 0.300083 0.612738 Sr\n0.056772 0.797585 0.611840 Sr\n0.560148 0.303900 0.614616 Sr\n0.448162 0.199991 0.888549 Sr\n0.945880 0.201696 0.383342 Sr\n0.304099 0.064679 0.109046 Ca\n0.309560 0.062768 0.606541 Ca\n0.305148 0.565895 0.109369 Ca\n0.803641 0.066799 0.106113 Ca\n0.806873 0.564095 0.108367 Ca\n0.806329 0.564590 0.608414 Ca\n0.195344 0.437879 0.390207 Ca\n0.200601 0.933515 0.389001 Ca\n0.198061 0.932550 0.896346 Ca\n0.691520 0.435690 0.389109 Ca\n0.699506 0.438069 0.894221 Ca\n0.694034 0.927419 0.388296 Ca\n0.695710 0.937602 0.891660 Ca\n0.055644 0.294163 0.109219 Ca\n0.056175 0.791403 0.108570 Ca\n0.555857 0.293542 0.109460 Ca\n0.553136 0.793606 0.108963 Ca\n0.553910 0.793926 0.607814 Ca\n0.443953 0.208207 0.388363 Ca\n0.443811 0.705284 0.390592 Ca\n0.444446 0.706293 0.892815 Ca\n0.950207 0.208037 0.895208 Ca\n0.944354 0.702792 0.388675 Ca\n0.950564 0.705871 0.894037 Ca\n0.005616 0.000525 0.001054 Co\n0.002609 0.994308 0.494296 Co\n0.007263 0.499957 0.002782 Co\n0.001055 0.500397 0.498108 Co\n0.503937 0.998251 0.999252 Co\n0.504666 0.997622 0.496808 Co\n0.507914 0.501098 0.002469 Co\n0.503808 0.501765 0.499423 Co\n0.256103 0.251571 0.003062 Co\n0.256579 0.249488 0.499964 Co\n0.255171 0.751274 0.002135 Co\n0.254805 0.751382 0.501222 Co\n0.757526 0.251891 0.002327 Co\n0.750289 0.248261 0.494260 Co\n0.756001 0.748809 0.999228 Co\n0.750222 0.744410 0.494710 Co\n0.109292 0.090502 0.245145 Co\n0.110579 0.090748 0.755266 Co\n0.107466 0.595048 0.249875 Co\n0.604447 0.091886 0.248451 Co\n0.611684 0.092368 0.749164 Co\n0.605443 0.591865 0.247147 Co\n0.356560 0.406056 0.249305 Co\n0.357663 0.904265 0.248447 Co\n0.856676 0.408568 0.248366 Co\n0.861433 0.411373 0.753875 Co\n0.856379 0.901446 0.246312 Co\n0.859021 0.900975 0.754212 Co\n0.103518 0.599520 0.752205 Cu\n0.619163 0.607620 0.753730 Cu\n0.368988 0.409161 0.754045 Cu\n0.359607 0.904370 0.750762 Cu\n0.131840 0.122276 0.487108 O\n0.123448 0.119504 0.988267 O\n0.120521 0.623553 0.484870 O\n0.124346 0.626415 0.993905 O\n0.628348 0.123364 0.485559 O\n0.628875 0.122105 0.991863 O\n0.621778 0.618516 0.486176 O\n0.627830 0.627902 0.991272 O\n0.136542 0.382125 0.017791 O\n0.128997 0.379675 0.503391 O\n0.135507 0.882476 0.015850 O\n0.131610 0.885200 0.505529 O\n0.639641 0.385166 0.016195 O\n0.632026 0.383252 0.509656 O\n0.630473 0.885622 0.013632 O\n0.628906 0.873438 0.506129 O\n0.375322 0.114758 0.483830 O\n0.377991 0.113428 0.994737 O\n0.371399 0.616515 0.484285 O\n0.381008 0.623039 0.994321 O\n0.878666 0.109020 0.487624 O\n0.872569 0.115527 0.987204 O\n0.866792 0.610680 0.484020 O\n0.874023 0.614012 0.986702 O\n0.389933 0.384585 0.018403 O\n0.377094 0.374371 0.502814 O\n0.384455 0.881025 0.015369 O\n0.379700 0.881531 0.508127 O\n0.885569 0.381452 0.012600 O\n0.874677 0.373562 0.504891 O\n0.882119 0.879642 0.013577 O\n0.879298 0.873059 0.503818 O\n0.085754 0.099611 0.137271 O\n0.086521 0.088628 0.643935 O\n0.085661 0.602212 0.142157 O\n0.065349 0.584373 0.632212 O\n0.587005 0.101929 0.142681 O\n0.582660 0.092916 0.638897 O\n0.585405 0.599682 0.139111 O\n0.578870 0.594017 0.635223 O\n0.443850 0.401075 0.357759 O\n0.453023 0.413386 0.870287 O\n0.443552 0.895739 0.355574 O\n0.446153 0.906780 0.866401 O\n0.943257 0.409881 0.357832 O\n0.947102 0.397658 0.859671 O\n0.945219 0.899017 0.356136 O\n0.944724 0.897889 0.863853 O\n0.335200 0.288828 0.142359 O\n0.329121 0.293045 0.635882 O\n0.335675 0.790039 0.140187 O\n0.327791 0.797132 0.633078 O\n0.839579 0.290476 0.142539 O\n0.833814 0.298024 0.643604 O\n0.833435 0.785740 0.138913 O\n0.830059 0.791078 0.643964 O\n0.191190 0.208140 0.352065 O\n0.193255 0.207307 0.862312 O\n0.192691 0.709286 0.358336 O\n0.194486 0.710734 0.869363 O\n0.687786 0.210508 0.357158 O\n0.691213 0.210233 0.856778 O\n0.692574 0.706191 0.354261 O\n0.700885 0.718119 0.867642 O\n0.423418 0.067759 0.249178 O\n0.433333 0.059558 0.741889 O\n0.424713 0.568262 0.249112 O\n0.445911 0.572386 0.759624 O\n0.926294 0.056776 0.239156 O\n0.933024 0.064152 0.759168 O\n0.924405 0.570555 0.248088 O\n0.922522 0.572409 0.752161 O\n0.174918 0.432445 0.249290 O\n0.194510 0.449490 0.750860 O\n0.176191 0.929376 0.247993 O\n0.183188 0.935287 0.761322 O\n0.674417 0.430794 0.248271 O\n0.694025 0.445308 0.759997 O\n0.676170 0.931335 0.249784 O\n0.677166 0.929865 0.750986 O\n",
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],
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"formula_full": "Sr8 Ca24 Co28 Cu4 O80",
"formula_reduced": "Sr2Ca6Co7CuO20",
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{
"id": "mp-1176037",
"created_at": "2022-09-04T14:39:11.217636Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n3.015872 0.000000 0.000000\n-0.537682 5.958739 0.000000\n-0.273937 -0.199998 16.048060\nLi Mn Co O\n9 2 5 16\ndirect\n0.999799 0.500194 0.000079 Li\n0.499971 0.750118 0.124741 Li\n0.998804 0.999997 0.250699 Li\n0.500387 0.251920 0.873899 Li\n0.000981 0.000149 0.749470 Li\n0.502034 0.755103 0.623342 Li\n0.000664 0.499533 0.499812 Li\n0.497265 0.243591 0.378067 Li\n0.000172 0.000880 0.500402 Li\n0.999749 0.999383 0.999365 Mn\n0.998853 0.499947 0.251501 Mn\n0.500257 0.250403 0.125179 Co\n0.495459 0.762427 0.380716 Co\n0.502063 0.240353 0.620554 Co\n0.998407 0.500778 0.748427 Co\n0.501505 0.746776 0.873740 Co\n0.522100 0.755640 0.993851 O\n0.023472 0.011607 0.121463 O\n0.521453 0.257459 0.244414 O\n0.023731 0.510450 0.868093 O\n0.523037 0.264226 0.740255 O\n0.021836 0.018788 0.625587 O\n0.505007 0.746609 0.488626 O\n0.023265 0.512092 0.371916 O\n0.476521 0.243725 0.005331 O\n0.976301 0.489440 0.129323 O\n0.479624 0.742813 0.259672 O\n0.975859 0.987761 0.877511 O\n0.477387 0.734713 0.755387 O\n0.977199 0.486444 0.630737 O\n0.496611 0.254664 0.512461 O\n0.980228 0.982018 0.375379 O\n",
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"formula_full": "Li9 Mn2 Co5 O16",
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{
"id": "mp-775480",
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"structure_string": "Li10 Nb12 Ni2 O36\n1.0\n7.671002 0.000000 0.000000\n-3.565459 8.314661 0.000000\n-1.089501 -3.761382 10.535938\nLi Nb Ni O\n10 12 2 36\ndirect\n0.213022 0.000741 0.286982 Li\n0.046715 0.666686 0.453791 Li\n0.379841 0.333805 0.120645 Li\n0.046720 0.667238 0.953839 Li\n0.712333 0.999243 0.786576 Li\n0.545974 0.666464 0.453982 Li\n0.879421 0.332686 0.120403 Li\n0.546161 0.666937 0.953466 Li\n0.378941 0.332778 0.620106 Li\n0.880101 0.333366 0.620249 Li\n0.329428 0.665789 0.166811 Nb\n0.497237 0.999597 0.502890 Nb\n0.166528 0.335457 0.334154 Nb\n0.497055 0.000025 0.000688 Nb\n0.330786 0.663864 0.666547 Nb\n0.997091 0.999783 0.501035 Nb\n0.833072 0.666614 0.168480 Nb\n0.665892 0.334840 0.334895 Nb\n0.164171 0.334802 0.834447 Nb\n0.830826 0.665037 0.667968 Nb\n0.997715 0.000739 0.002851 Nb\n0.666587 0.333597 0.835768 Nb\n0.713072 0.001872 0.290191 Ni\n0.211597 0.998210 0.789312 Ni\n0.019082 0.870119 0.106373 O\n0.350821 0.785874 0.022799 O\n0.053573 0.581025 0.123622 O\n0.018832 0.868070 0.602930 O\n0.393827 0.878901 0.295176 O\n0.315333 0.462313 0.004421 O\n0.640986 0.751989 0.165977 O\n0.350379 0.785765 0.522430 O\n0.719605 0.912479 0.462350 O\n0.054300 0.582112 0.624233 O\n0.353679 0.537926 0.272805 O\n0.064872 0.214508 0.129653 O\n0.401972 0.879015 0.794430 O\n0.982415 0.795960 0.337250 O\n0.316395 0.463360 0.504869 O\n0.640665 0.750460 0.666374 O\n0.684689 0.453329 0.189367 O\n0.022239 0.120800 0.354709 O\n0.390146 0.249794 0.291123 O\n0.722239 0.915915 0.958112 O\n0.352311 0.536259 0.773567 O\n0.064737 0.213739 0.629739 O\n0.731126 0.546910 0.462716 O\n0.984569 0.795723 0.838285 O\n0.650458 0.131825 0.168639 O\n0.972530 0.418077 0.333058 O\n0.306211 0.084125 0.500015 O\n0.014779 0.121304 0.856070 O\n0.684007 0.452885 0.688789 O\n0.388933 0.247637 0.790081 O\n0.688719 0.204466 0.440389 O\n0.731463 0.546838 0.962286 O\n0.649027 0.130059 0.671393 O\n0.306982 0.087440 0.006057 O\n0.972379 0.418809 0.833162 O\n0.686634 0.204020 0.939477 O\n",
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"formula_full": "Li10 Nb12 Ni2 O36",
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},
{
"id": "mp-1372233",
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"structure_string": "Li3 V4 O3 F9\n1.0\n-5.160143 0.000000 0.000000\n2.554812 4.943719 0.000000\n-0.011641 -2.982165 -8.534207\nLi V O F\n3 4 3 9\ndirect\n0.644101 0.390833 0.882940 Li\n0.800798 0.019305 0.593585 Li\n0.065797 0.741943 0.356456 Li\n0.980704 0.009998 0.005243 V\n0.751481 0.245110 0.246442 V\n0.530405 0.479694 0.502507 V\n0.219167 0.737231 0.748158 V\n0.809617 0.578258 0.687886 O\n0.809729 0.186167 0.064623 O\n0.702771 0.316320 0.431698 O\n0.787911 0.880768 0.384022 F\n0.746979 0.620326 0.125250 F\n0.678175 0.943416 0.804493 F\n0.332423 0.706825 0.555577 F\n0.294860 0.038442 0.195103 F\n0.262808 0.384471 0.873618 F\n0.239583 0.119227 0.630788 F\n0.165268 0.822502 0.933726 F\n0.193687 0.463178 0.321464 F\n",
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"band_gap": 3.0637000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.43e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:54.804000Z",
"spacegroup": 1
},
{
"id": "mp-760278",
"created_at": "2022-09-04T14:40:11.755299Z",
"structure_string": "Li8 V6 P16 O58\n1.0\n-9.736980 0.000000 0.000000\n4.830919 8.490222 0.000000\n-0.041537 -0.121612 -14.184397\nLi V P O\n8 6 16 58\ndirect\n0.771260 0.084959 0.440711 Li\n0.916482 0.687960 0.441179 Li\n0.765471 0.666390 0.938892 Li\n0.330718 0.096380 0.940770 Li\n0.315384 0.222248 0.447275 Li\n0.230598 0.333502 0.054447 Li\n0.090405 0.319096 0.565337 Li\n0.960392 0.987411 0.997647 Li\n0.570497 0.569479 0.746476 V\n0.435242 0.434689 0.250918 V\n0.567515 0.999291 0.247116 V\n0.435464 0.998988 0.750975 V\n0.993712 0.431455 0.756630 V\n0.006277 0.569313 0.245637 V\n0.916729 0.222603 0.162063 P\n0.771015 0.087003 0.657559 P\n0.915960 0.681812 0.656114 P\n0.660826 0.333043 0.870389 P\n0.671913 0.336884 0.368337 P\n0.772014 0.684296 0.156606 P\n0.685396 0.772071 0.339104 P\n0.313382 0.087321 0.154605 P\n0.696190 0.916479 0.840332 P\n0.319796 0.227274 0.660917 P\n0.230685 0.318996 0.840448 P\n0.331317 0.663342 0.632090 P\n0.335273 0.662180 0.130647 P\n0.089221 0.320465 0.345248 P\n0.228954 0.916065 0.336196 P\n0.083854 0.779731 0.839395 P\n0.004299 0.246963 0.435547 O\n0.918290 0.252782 0.664449 O\n0.798877 0.996787 0.922632 O\n0.744928 0.087114 0.166520 O\n0.919078 0.382878 0.172088 O\n0.802659 0.323548 0.828573 O\n0.906030 0.522284 0.678930 O\n0.991759 0.799147 0.917554 O\n0.913990 0.654930 0.169615 O\n0.672684 0.186737 0.331642 O\n0.619367 0.098064 0.682190 O\n0.821408 0.484532 0.326397 O\n0.648405 0.337536 0.974846 O\n0.662414 0.346079 0.472723 O\n0.670692 0.487960 0.827769 O\n0.470858 0.091658 0.169551 O\n0.505023 0.185302 0.829277 O\n0.745638 0.658175 0.669020 O\n0.786422 0.796941 0.242532 O\n0.769323 0.756703 0.420901 O\n0.781670 0.761172 0.064635 O\n0.615839 0.526821 0.172698 O\n0.520874 0.336315 0.322448 O\n0.657826 0.740652 0.836311 O\n0.480129 0.379657 0.677763 O\n0.342413 0.082205 0.665262 O\n0.789004 0.989445 0.742614 O\n0.755884 0.008625 0.565197 O\n0.231751 0.008907 0.419920 O\n0.663921 0.918244 0.340167 O\n0.521973 0.620439 0.320028 O\n0.336491 0.258273 0.168172 O\n0.479495 0.659813 0.677934 O\n0.386126 0.473837 0.826530 O\n0.228235 0.232594 0.928234 O\n0.241651 0.238135 0.572323 O\n0.208514 0.208498 0.749460 O\n0.257425 0.339002 0.343131 O\n0.481931 0.805797 0.171384 O\n0.539895 0.922909 0.831649 O\n0.324218 0.506718 0.175415 O\n0.318931 0.638128 0.027134 O\n0.343407 0.673323 0.528227 O\n0.183011 0.514966 0.669484 O\n0.383149 0.909684 0.320250 O\n0.340173 0.814114 0.682484 O\n0.088561 0.346993 0.835529 O\n0.995283 0.204819 0.259047 O\n0.006831 0.209713 0.080729 O\n0.097985 0.479226 0.323954 O\n0.186497 0.666711 0.176045 O\n0.082851 0.622798 0.833023 O\n0.258225 0.920351 0.839452 O\n0.231018 0.022994 0.063287 O\n0.200013 0.989578 0.240972 O\n0.085117 0.744906 0.336484 O\n0.987684 0.748499 0.564237 O\n0.014640 0.801238 0.739888 O\n",
"nsites": 88,
"nelements": 4,
"elements": [
"Li",
"V",
"P",
"O"
],
"chemical_system": "Li-O-P-V",
"density": 2.527351038736692,
"density_atomic": 0.07504615914074654,
"volume": 1172.6116433881575,
"volume_molar": 8.024582242384554,
"formula_full": "Li8 V6 P16 O58",
"formula_reduced": "Li4V3P8O29",
"formula_anonymous": "A3B4C8D29",
"energy": -670.1903820900001,
"energy_per_atom": -7.6157997964772735,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -620.14438209,
"band_gap": 0.7426,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0001833,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:49.153000Z",
"spacegroup": 1
}
]
}