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{
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{
"id": "mp-1333995",
"created_at": "2022-09-04T14:48:25.001285Z",
"structure_string": "Fe12 Ni18 S40\n1.0\n6.579225 0.000000 0.000000\n-3.274119 5.818459 0.000000\n-0.098596 -3.502974 27.003885\nFe Ni S\n12 18 40\ndirect\n0.350684 0.426861 0.227025 Fe\n0.590693 0.299845 0.100405 Fe\n0.110107 0.299723 0.100095 Fe\n0.798763 0.898782 0.300382 Fe\n0.893936 0.687113 0.404421 Fe\n0.995919 0.500464 0.499438 Fe\n0.504662 0.500150 0.499655 Fe\n0.105262 0.309847 0.596605 Fe\n0.201460 0.100032 0.699786 Fe\n0.293590 0.888868 0.803937 Fe\n0.384041 0.703910 0.896871 Fe\n0.919836 0.704156 0.897403 Fe\n0.150132 0.826232 0.025088 Ni\n0.698816 0.098333 0.200549 Ni\n0.548144 0.021893 0.424112 Ni\n0.601941 0.802960 0.100856 Ni\n0.048625 0.768599 0.175164 Ni\n0.297221 0.897178 0.300454 Ni\n0.752405 0.631756 0.625803 Ni\n0.800514 0.400806 0.300635 Ni\n0.247610 0.367368 0.374671 Ni\n0.945710 0.219411 0.823212 Ni\n0.001325 0.002093 0.500245 Ni\n0.450759 0.973752 0.575606 Ni\n0.699715 0.100050 0.699737 Ni\n0.199764 0.599329 0.699838 Ni\n0.648487 0.569816 0.773911 Ni\n0.501316 0.502545 0.999010 Ni\n0.403782 0.210213 0.899843 Ni\n0.846354 0.168253 0.974895 Ni\n0.309147 0.636605 0.052536 S\n0.401176 0.449660 0.148599 S\n0.775156 0.636477 0.052453 S\n0.309885 0.170537 0.051216 S\n0.890550 0.426627 0.147441 S\n0.505238 0.243414 0.251518 S\n0.421472 0.965042 0.148045 S\n0.800778 0.156657 0.055738 S\n0.604467 0.048628 0.344317 S\n0.985916 0.236853 0.252466 S\n0.896815 0.965554 0.148351 S\n0.510203 0.761720 0.252246 S\n0.079386 0.018244 0.350047 S\n0.708357 0.837472 0.451834 S\n0.626070 0.566520 0.349867 S\n0.993548 0.748222 0.255588 S\n0.178136 0.838514 0.452019 S\n0.803050 0.650992 0.545539 S\n0.086640 0.559197 0.350598 S\n0.701718 0.356623 0.452058 S\n0.295674 0.637532 0.547059 S\n0.912434 0.439156 0.650215 S\n0.822224 0.164063 0.548138 S\n0.199253 0.353705 0.454974 S\n0.005240 0.247850 0.743902 S\n0.375029 0.433306 0.650647 S\n0.294513 0.164231 0.548503 S\n0.919084 0.979598 0.650304 S\n0.112037 0.042235 0.851206 S\n0.482042 0.222090 0.749362 S\n0.025613 0.766579 0.748944 S\n0.205631 0.857996 0.944883 S\n0.394359 0.949468 0.655124 S\n0.576820 0.043215 0.851510 S\n0.100048 0.554164 0.849569 S\n0.487480 0.760790 0.749417 S\n0.690369 0.828270 0.944918 S\n0.220972 0.370078 0.947322 S\n0.602257 0.562052 0.854546 S\n0.699643 0.369722 0.947327 S\n",
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"elements": [
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"S"
],
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"volume": 1033.734396179727,
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"formula_full": "Fe12 Ni18 S40",
"formula_reduced": "Fe6Ni9S20",
"formula_anonymous": "A6B9C20",
"energy": -403.24826015,
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"updated_at": "2021-11-28T01:39:31.212000Z",
"spacegroup": 1
},
{
"id": "mp-1196785",
"created_at": "2022-09-04T14:48:23.574437Z",
"structure_string": "Ca36 Co18 Si36 O30\n1.0\n21.386416 0.000000 0.000000\n0.000000 21.386416 0.000000\n0.000000 0.000000 4.775302\nCa Co Si O\n36 18 36 30\ndirect\n0.880483 0.609342 0.489820 Ca\n0.119517 0.390658 0.489820 Ca\n0.390658 0.880483 0.510180 Ca\n0.609342 0.119517 0.510180 Ca\n0.890216 0.948803 0.502410 Ca\n0.109784 0.051197 0.502410 Ca\n0.051197 0.890216 0.497590 Ca\n0.948803 0.109784 0.497590 Ca\n0.559682 0.946056 0.500281 Ca\n0.440318 0.053944 0.500281 Ca\n0.053944 0.559682 0.499719 Ca\n0.946056 0.440318 0.499719 Ca\n0.217806 0.940169 0.493174 Ca\n0.782194 0.059831 0.493174 Ca\n0.059831 0.217806 0.506826 Ca\n0.940169 0.782194 0.506826 Ca\n0.564598 0.610531 0.494340 Ca\n0.435402 0.389469 0.494340 Ca\n0.389469 0.564598 0.505660 Ca\n0.610531 0.435402 0.505660 Ca\n0.220557 0.612896 0.498631 Ca\n0.779443 0.387104 0.498631 Ca\n0.387104 0.220557 0.501369 Ca\n0.612896 0.779443 0.501369 Ca\n0.886162 0.269921 0.489584 Ca\n0.113838 0.730079 0.489584 Ca\n0.730079 0.886162 0.510416 Ca\n0.269921 0.113838 0.510416 Ca\n0.550565 0.283247 0.515054 Ca\n0.449435 0.716753 0.515054 Ca\n0.716753 0.550565 0.484946 Ca\n0.283247 0.449435 0.484946 Ca\n0.226760 0.284460 0.513961 Ca\n0.773240 0.715540 0.513961 Ca\n0.715540 0.226760 0.486039 Ca\n0.284460 0.773240 0.486039 Ca\n0.000000 0.000000 0.000000 Co\n0.684815 0.987081 0.988698 Co\n0.315185 0.012919 0.988698 Co\n0.012919 0.684815 0.011302 Co\n0.987081 0.315185 0.011302 Co\n0.671537 0.671025 0.991761 Co\n0.328463 0.328975 0.991761 Co\n0.328975 0.671537 0.008239 Co\n0.671025 0.328463 0.008239 Co\n0.833493 0.834442 0.986230 Co\n0.166507 0.165558 0.986230 Co\n0.165558 0.833493 0.013770 Co\n0.834442 0.166507 0.013770 Co\n0.510393 0.807529 0.009070 Co\n0.489607 0.192471 0.009070 Co\n0.192471 0.510393 0.990930 Co\n0.807529 0.489607 0.990930 Co\n0.500000 0.500000 0.000000 Co\n0.946700 0.548924 0.044700 Si\n0.053300 0.451076 0.044700 Si\n0.451076 0.946700 0.955300 Si\n0.548924 0.053300 0.955300 Si\n0.945044 0.888541 0.997217 Si\n0.054956 0.111459 0.997217 Si\n0.111459 0.945044 0.002783 Si\n0.888541 0.054956 0.002783 Si\n0.054730 0.785909 0.972980 Si\n0.945270 0.214091 0.972980 Si\n0.214091 0.054730 0.027020 Si\n0.785909 0.945270 0.027020 Si\n0.624903 0.881316 0.010060 Si\n0.375097 0.118684 0.010060 Si\n0.118684 0.624903 0.989940 Si\n0.881316 0.375097 0.989940 Si\n0.271769 0.219710 0.983239 Si\n0.728231 0.780290 0.983239 Si\n0.780290 0.271769 0.016761 Si\n0.219710 0.728231 0.016761 Si\n0.268782 0.873720 0.974405 Si\n0.731218 0.126280 0.974405 Si\n0.126280 0.268782 0.025595 Si\n0.873720 0.731218 0.025595 Si\n0.383187 0.769372 0.010548 Si\n0.616813 0.230628 0.010548 Si\n0.230628 0.383187 0.989452 Si\n0.769372 0.616813 0.989452 Si\n0.605349 0.540841 0.977584 Si\n0.394651 0.459159 0.977584 Si\n0.459159 0.605349 0.022416 Si\n0.540841 0.394651 0.022416 Si\n0.711756 0.436713 0.991129 Si\n0.288244 0.563287 0.991129 Si\n0.563287 0.711756 0.008871 Si\n0.436713 0.288244 0.008871 Si\n0.000000 0.500000 0.170939 O\n0.500000 0.000000 0.829061 O\n0.950308 0.545854 0.709358 O\n0.049692 0.454146 0.709358 O\n0.454146 0.950308 0.290642 O\n0.545854 0.049692 0.290642 O\n0.966964 0.614196 0.196778 O\n0.033036 0.385804 0.196778 O\n0.385804 0.966964 0.803222 O\n0.614196 0.033036 0.803222 O\n0.883766 0.523596 0.197238 O\n0.116234 0.476404 0.197238 O\n0.476404 0.883766 0.802762 O\n0.523596 0.116234 0.802762 O\n0.999345 0.835194 0.150136 O\n0.000655 0.164806 0.150136 O\n0.164806 0.999345 0.849864 O\n0.835194 0.000655 0.849864 O\n0.677837 0.828504 0.181622 O\n0.322163 0.171496 0.181622 O\n0.171496 0.677837 0.818378 O\n0.828504 0.322163 0.818378 O\n0.335088 0.836369 0.132130 O\n0.664912 0.163631 0.132130 O\n0.163631 0.335088 0.867870 O\n0.836369 0.664912 0.867870 O\n0.658940 0.491455 0.153626 O\n0.341060 0.508545 0.153626 O\n0.508545 0.658940 0.846374 O\n0.491455 0.341060 0.846374 O\n",
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"elements": [
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],
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"density": 3.0370549817015027,
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"volume": 2184.1218474215184,
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"formula_full": "Ca36 Co18 Si36 O30",
"formula_reduced": "Ca6Co3Si6O5",
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"updated_at": "2021-11-28T01:39:08.867000Z",
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},
{
"id": "mp-1221953",
"created_at": "2022-09-04T14:48:25.078214Z",
"structure_string": "Mg2 Ni2 O4\n1.0\n-2.123625 -2.123625 0.000000\n-2.123625 0.000000 -2.123625\n4.185530 -6.309154 -6.309154\nMg Ni O\n2 2 4\ndirect\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.750000 0.750000 0.750000 Ni\n0.250000 0.250000 0.250000 Ni\n0.625360 0.625360 0.123921 O\n0.125360 0.125360 0.623921 O\n0.874640 0.874640 0.376079 O\n0.374640 0.374640 0.876079 O\n",
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],
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"density": 5.039671333903162,
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"formula_full": "Mg2 Ni2 O4",
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"updated_at": "2021-11-28T01:39:40Z",
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{
"id": "mp-780295",
"created_at": "2022-09-04T14:48:25.113155Z",
"structure_string": "Li4 V2 O4 F2\n1.0\n0.000018 -2.081441 -2.081432\n0.002497 4.194322 -4.194321\n6.365771 0.009557 -2.090894\nLi V O F\n4 2 4 2\ndirect\n0.666671 0.333308 0.666632 Li\n0.666708 0.833375 0.666573 Li\n0.999128 0.488962 0.001542 Li\n0.334147 0.177711 0.331759 Li\n0.337040 0.661901 0.325891 V\n0.996235 0.004757 0.007498 V\n0.504310 0.235283 0.991330 O\n0.828953 0.431388 0.342106 O\n0.499567 0.764380 0.000846 O\n0.833704 0.902302 0.332541 O\n0.164710 0.078725 0.670902 F\n0.168824 0.587910 0.662380 F\n",
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{
"id": "mp-1177427",
"created_at": "2022-09-04T14:48:22.142669Z",
"structure_string": "Li4 Mn3 Nb1 Fe2 P6 O24\n1.0\n8.555783 -0.288925 -0.180851\n4.063925 7.644427 -0.179867\n4.082638 2.379886 7.249610\nLi Mn Nb Fe P O\n4 3 1 2 6 24\ndirect\n0.747534 0.149679 0.353327 Li\n0.291668 0.847036 0.646235 Li\n0.641360 0.291118 0.851064 Li\n0.849674 0.639425 0.293462 Li\n0.150936 0.153255 0.152419 Mn\n0.349266 0.354155 0.348398 Mn\n0.655398 0.655746 0.659621 Mn\n0.849864 0.845734 0.849274 Nb\n0.015086 0.001979 0.995938 Fe\n0.490464 0.503832 0.500725 Fe\n0.748011 0.435569 0.058200 P\n0.247988 0.553168 0.944280 P\n0.563774 0.947556 0.251816 P\n0.933407 0.245698 0.549758 P\n0.059219 0.745818 0.436459 P\n0.436907 0.057306 0.749035 P\n0.101666 0.294470 0.502967 O\n0.307998 0.527098 0.096694 O\n0.059924 0.906725 0.259410 O\n0.561171 0.092552 0.309166 O\n0.001089 0.813510 0.604044 O\n0.248749 0.604580 0.433710 O\n0.251248 0.076538 0.899250 O\n0.454269 0.237357 0.595172 O\n0.169380 0.409554 0.983249 O\n0.606899 0.427286 0.250393 O\n0.100448 0.753992 0.908756 O\n0.405982 0.005730 0.183635 O\n0.601138 0.996751 0.824061 O\n0.895628 0.247939 0.078925 O\n0.400391 0.572555 0.752399 O\n0.817041 0.599852 0.004685 O\n0.572322 0.756641 0.402264 O\n0.760044 0.908260 0.098066 O\n0.746373 0.402203 0.575749 O\n0.943705 0.175930 0.410578 O\n0.466367 0.907978 0.679825 O\n0.909469 0.097769 0.749317 O\n0.676017 0.466333 0.910340 O\n0.912128 0.668329 0.470335 O\n",
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"density": 3.274119541525896,
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"volume_molar": 7.3836849449238136,
"formula_full": "Li4 Mn3 Nb1 Fe2 P6 O24",
"formula_reduced": "Li4Mn3NbFe2(PO4)6",
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"energy": -313.77052405,
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{
"id": "mp-540050",
"created_at": "2022-09-04T14:48:24.743191Z",
"structure_string": "Fe12 P12 O44\n1.0\n9.737216 0.000000 0.000000\n0.000000 9.732999 0.000000\n0.000000 5.271629 9.143144\nFe P O\n12 12 44\ndirect\n0.876017 0.728299 0.632756 Fe\n0.637102 0.111662 0.377296 Fe\n0.370731 0.081279 0.232783 Fe\n0.376017 0.271701 0.867244 Fe\n0.870731 0.918721 0.267217 Fe\n0.862898 0.111662 0.877296 Fe\n0.137102 0.888338 0.122704 Fe\n0.129269 0.081279 0.732783 Fe\n0.623983 0.728299 0.132756 Fe\n0.629269 0.918721 0.767217 Fe\n0.362898 0.888338 0.622704 Fe\n0.123983 0.271701 0.367244 Fe\n0.571263 0.593905 0.741833 P\n0.085296 0.236236 0.071532 P\n0.071263 0.406095 0.758167 P\n0.161410 0.894200 0.438328 P\n0.661410 0.105800 0.061672 P\n0.414704 0.236236 0.571532 P\n0.585296 0.763764 0.428468 P\n0.338590 0.894200 0.938328 P\n0.838590 0.105800 0.561672 P\n0.928737 0.593905 0.241833 P\n0.914704 0.763764 0.928468 P\n0.428737 0.406095 0.258167 P\n0.522722 0.742688 0.747076 O\n0.225078 0.767740 0.581147 O\n0.727531 0.584990 0.752855 O\n0.529011 0.621729 0.580256 O\n0.041580 0.264655 0.194447 O\n0.492517 0.446765 0.847651 O\n0.992517 0.553235 0.652349 O\n0.029011 0.378271 0.919744 O\n0.213954 0.059430 0.418106 O\n0.227531 0.415010 0.747145 O\n0.242995 0.232118 0.053792 O\n0.723923 0.101725 0.199772 O\n0.725078 0.232260 0.918853 O\n0.502159 0.120681 0.056841 O\n0.514701 0.916700 0.413594 O\n0.014701 0.083300 0.086406 O\n0.002159 0.879319 0.443159 O\n0.022722 0.257312 0.752924 O\n0.458420 0.264655 0.694447 O\n0.223923 0.898275 0.300228 O\n0.286046 0.059430 0.918106 O\n0.742995 0.767882 0.446208 O\n0.257005 0.232118 0.553792 O\n0.713954 0.940570 0.081894 O\n0.776077 0.101725 0.699772 O\n0.541580 0.735345 0.305553 O\n0.977278 0.742688 0.247076 O\n0.997841 0.120681 0.556841 O\n0.985299 0.916700 0.913594 O\n0.485299 0.083300 0.586406 O\n0.497841 0.879319 0.943159 O\n0.274922 0.767740 0.081147 O\n0.276077 0.898275 0.800228 O\n0.757005 0.767882 0.946208 O\n0.772469 0.584990 0.252855 O\n0.786046 0.940570 0.581894 O\n0.970989 0.621729 0.080256 O\n0.007483 0.446765 0.347651 O\n0.507483 0.553235 0.152349 O\n0.958420 0.735345 0.805553 O\n0.470989 0.378271 0.419744 O\n0.272469 0.415010 0.247145 O\n0.774922 0.232260 0.418853 O\n0.477278 0.257312 0.252924 O\n",
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"elements": [
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