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{
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{
"id": "mp-769650",
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"structure_string": "Zr8 Bi8 O28\n1.0\n5.717121 0.000000 0.000000\n0.000000 8.097402 0.000000\n0.000000 2.042290 13.827673\nZr Bi O\n8 8 28\ndirect\n0.261802 0.926248 0.316917 Zr\n0.764417 0.971906 0.114270 Zr\n0.765659 0.588578 0.676841 Zr\n0.263117 0.529128 0.882403 Zr\n0.763117 0.470872 0.117597 Zr\n0.265659 0.411422 0.323159 Zr\n0.264417 0.028094 0.885730 Zr\n0.761802 0.073752 0.683083 Zr\n0.296926 0.863684 0.559478 Bi\n0.768692 0.769158 0.913910 Bi\n0.238156 0.713355 0.130241 Bi\n0.731655 0.632605 0.401719 Bi\n0.231655 0.367395 0.598281 Bi\n0.738156 0.286645 0.869759 Bi\n0.268692 0.230842 0.086090 Bi\n0.796926 0.136316 0.440522 Bi\n0.545523 0.922717 0.413696 O\n0.441737 0.993914 0.178676 O\n0.681047 0.826068 0.691728 O\n0.364719 0.777410 0.885567 O\n0.055995 0.859472 0.437074 O\n0.055803 0.937561 0.019591 O\n0.979067 0.872831 0.224344 O\n0.089850 0.625622 0.616222 O\n0.933015 0.577408 0.823328 O\n0.659313 0.728461 0.084076 O\n0.385837 0.673371 0.305656 O\n0.575932 0.586050 0.548604 O\n0.553532 0.448516 0.979806 O\n0.480696 0.484464 0.773079 O\n0.980696 0.515536 0.226921 O\n0.053532 0.551484 0.020194 O\n0.075932 0.413950 0.451396 O\n0.885837 0.326629 0.694344 O\n0.159313 0.271539 0.915924 O\n0.433015 0.422592 0.176672 O\n0.589850 0.374378 0.383778 O\n0.479067 0.127169 0.775656 O\n0.555803 0.062439 0.980409 O\n0.555995 0.140528 0.562926 O\n0.864719 0.222590 0.114433 O\n0.181047 0.173932 0.308272 O\n0.941737 0.006086 0.821324 O\n0.045523 0.077283 0.586304 O\n",
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"formula_full": "Zr8 Bi8 O28",
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{
"id": "mp-767086",
"created_at": "2022-09-04T14:39:58.220046Z",
"structure_string": "Li5 Mg1 Ti12 O24\n1.0\n2.997409 -5.191665 0.000000\n2.997409 5.191665 0.000000\n0.000000 0.000000 14.757571\nLi Mg Ti O\n5 1 12 24\ndirect\n0.666667 0.333333 0.042188 Li\n0.666667 0.333333 0.290119 Li\n0.333333 0.666667 0.375908 Li\n0.333333 0.666667 0.620263 Li\n0.000000 0.000000 0.961804 Li\n0.666667 0.333333 0.663723 Mg\n0.166848 0.333696 0.166947 Ti\n0.829231 0.170769 0.498790 Ti\n0.166848 0.833152 0.166947 Ti\n0.000000 0.000000 0.332886 Ti\n0.333333 0.666667 0.001836 Ti\n0.666304 0.833152 0.166947 Ti\n0.341538 0.170769 0.498790 Ti\n0.829231 0.658462 0.498790 Ti\n0.008968 0.504484 0.838062 Ti\n0.000000 0.000000 0.709768 Ti\n0.495516 0.504484 0.838062 Ti\n0.495516 0.991032 0.838062 Ti\n0.033268 0.516634 0.088267 O\n0.483366 0.516634 0.088267 O\n0.000000 0.000000 0.096732 O\n0.850645 0.149355 0.245861 O\n0.850645 0.701289 0.245861 O\n0.298711 0.149355 0.245861 O\n0.971246 0.485623 0.574138 O\n0.483366 0.966732 0.088267 O\n0.147988 0.295976 0.420843 O\n0.147988 0.852012 0.420843 O\n0.333333 0.666667 0.237009 O\n0.000000 0.000000 0.579251 O\n0.666667 0.333333 0.426687 O\n0.514377 0.485623 0.574138 O\n0.514377 0.028754 0.574138 O\n0.181881 0.363762 0.913162 O\n0.704024 0.852012 0.420843 O\n0.344560 0.172280 0.752959 O\n0.827720 0.655440 0.752959 O\n0.827720 0.172280 0.752959 O\n0.666667 0.333333 0.901683 O\n0.333333 0.666667 0.763056 O\n0.181881 0.818119 0.913162 O\n0.636238 0.818119 0.913162 O\n",
"nsites": 42,
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"elements": [
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"formula_full": "Li5 Mg1 Ti12 O24",
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"energy": -360.05842468,
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},
{
"id": "mp-1208003",
"created_at": "2022-09-04T14:41:53.625735Z",
"structure_string": "Tm4 B28 Mo12\n1.0\n0.000000 -3.103281 0.000000\n-11.045877 0.000000 0.000000\n0.000000 0.000000 -12.839250\nTm B Mo\n4 28 12\ndirect\n0.750000 0.552485 0.307785 Tm\n0.250000 0.447515 0.692215 Tm\n0.250000 0.947515 0.807785 Tm\n0.750000 0.052485 0.192215 Tm\n0.750000 0.749156 0.173869 B\n0.250000 0.250844 0.826131 B\n0.250000 0.750844 0.673869 B\n0.750000 0.249156 0.326131 B\n0.750000 0.932426 0.383713 B\n0.250000 0.067574 0.616287 B\n0.250000 0.567574 0.883713 B\n0.750000 0.432426 0.116287 B\n0.750000 0.989086 0.639051 B\n0.250000 0.010914 0.360949 B\n0.250000 0.510914 0.139051 B\n0.750000 0.489086 0.860949 B\n0.750000 0.768803 0.417745 B\n0.250000 0.231197 0.582255 B\n0.250000 0.731197 0.917745 B\n0.750000 0.268803 0.082255 B\n0.750000 0.962741 0.981246 B\n0.250000 0.037259 0.018754 B\n0.250000 0.537259 0.481246 B\n0.750000 0.462741 0.518754 B\n0.750000 0.814373 0.932738 B\n0.250000 0.185627 0.067262 B\n0.250000 0.685627 0.432738 B\n0.750000 0.314373 0.567262 B\n0.750000 0.834798 0.668209 B\n0.250000 0.165202 0.331791 B\n0.250000 0.665202 0.168209 B\n0.750000 0.334798 0.831791 B\n0.750000 0.118059 0.473075 Mo\n0.250000 0.881941 0.526925 Mo\n0.250000 0.381941 0.973075 Mo\n0.750000 0.618059 0.026925 Mo\n0.750000 0.658909 0.564674 Mo\n0.250000 0.341091 0.435326 Mo\n0.250000 0.841091 0.064674 Mo\n0.750000 0.158909 0.935326 Mo\n0.750000 0.684488 0.798055 Mo\n0.250000 0.315512 0.201945 Mo\n0.250000 0.815512 0.298055 Mo\n0.750000 0.184488 0.701945 Mo\n",
"nsites": 44,
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"elements": [
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],
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"density": 8.035476459430301,
"density_atomic": 0.09997506975969041,
"volume": 440.1097204109243,
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"formula_full": "Tm4 B28 Mo12",
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"energy": -360.05087428,
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"updated_at": "2021-11-28T01:35:36.512000Z",
"spacegroup": 62
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{
"id": "mp-850907",
"created_at": "2022-09-04T14:39:21.728725Z",
"structure_string": "Li4 Mn8 B8 O24\n1.0\n5.791399 0.000000 0.000000\n1.531159 9.674713 0.000000\n1.679964 3.884772 8.845677\nLi Mn B O\n4 8 8 24\ndirect\n0.937982 0.197683 0.537372 Li\n0.559961 0.805262 0.974704 Li\n0.060743 0.299099 0.969023 Li\n0.057984 0.805975 0.468484 Li\n0.827073 0.613292 0.809952 Mn\n0.656964 0.393864 0.692155 Mn\n0.670637 0.881450 0.200601 Mn\n0.817395 0.123869 0.307117 Mn\n0.179369 0.872121 0.705932 Mn\n0.336612 0.120030 0.799363 Mn\n0.339664 0.599990 0.318419 Mn\n0.178978 0.386854 0.191041 Mn\n0.669781 0.951628 0.635578 B\n0.836198 0.045248 0.859787 B\n0.845149 0.535311 0.369237 B\n0.667111 0.462391 0.126770 B\n0.332829 0.538433 0.866141 B\n0.155857 0.462832 0.635641 B\n0.164282 0.957528 0.132553 B\n0.324891 0.046812 0.370719 B\n0.815893 0.912820 0.979549 O\n0.969621 0.440045 0.753655 O\n0.980191 0.942114 0.252519 O\n0.839938 0.832808 0.645792 O\n0.839535 0.402145 0.490596 O\n0.487572 0.933252 0.756097 O\n0.840373 0.342959 0.137443 O\n0.649901 0.159343 0.821426 O\n0.651225 0.644826 0.337114 O\n0.536700 0.576461 0.762201 O\n0.686871 0.090654 0.518033 O\n0.673238 0.600771 0.007830 O\n0.318201 0.401003 0.980209 O\n0.305594 0.911112 0.486418 O\n0.484754 0.442429 0.243836 O\n0.332739 0.346262 0.657297 O\n0.340132 0.838596 0.151138 O\n0.139550 0.647924 0.835892 O\n0.529372 0.075983 0.266013 O\n0.166325 0.598230 0.512356 O\n0.131835 0.161368 0.344917 O\n0.041442 0.074342 0.749694 O\n0.048838 0.567699 0.263768 O\n0.168395 0.091183 0.006881 O\n",
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"formula_full": "Li4 Mn8 B8 O24",
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},
{
"id": "mp-1234218",
"created_at": "2022-09-04T14:47:40.313500Z",
"structure_string": "K8 Mg1 Co2 Mo8 O30\n1.0\n10.573927 -0.016298 -0.165418\n-5.300213 9.076622 0.055227\n-0.128554 -0.024276 8.481108\nK Mg Co Mo O\n8 1 2 8 30\ndirect\n0.096478 0.677095 0.137727 K\n0.595233 0.905180 0.151149 K\n0.400728 0.089581 0.855393 K\n0.997946 0.995539 0.015067 K\n0.873959 0.283083 0.914760 K\n0.698484 0.605744 0.863659 K\n0.297809 0.410024 0.136214 K\n0.003100 0.002419 0.522278 K\n0.116001 0.448524 0.679757 Mg\n0.331706 0.663718 0.460130 Co\n0.673258 0.333658 0.524345 Co\n0.969698 0.308208 0.360788 Mo\n0.019879 0.681437 0.627685 Mo\n0.335360 0.006362 0.365476 Mo\n0.653055 0.330866 0.160215 Mo\n0.675240 0.001609 0.635197 Mo\n0.349432 0.682390 0.845755 Mo\n0.672264 0.661568 0.367439 Mo\n0.343469 0.341760 0.622830 Mo\n0.496573 0.831758 0.654029 O\n0.660074 0.479661 0.350458 O\n0.743381 0.010846 0.443854 O\n0.491492 0.642347 0.344880 O\n0.167016 0.506166 0.905237 O\n0.141649 0.498971 0.358295 O\n0.265464 0.993923 0.555288 O\n0.360694 0.848621 0.340129 O\n0.506983 0.343476 0.067208 O\n0.874021 0.493178 0.658899 O\n0.330658 0.514018 0.640792 O\n0.799205 0.328610 0.349651 O\n0.989066 0.266519 0.573071 O\n0.740509 0.732736 0.558172 O\n0.337446 0.825095 0.946255 O\n0.809445 0.472923 0.064269 O\n0.208137 0.992739 0.215203 O\n0.996840 0.734275 0.437304 O\n0.632772 0.168749 0.069594 O\n0.795863 0.004374 0.789350 O\n0.986000 0.216037 0.191281 O\n0.510229 0.183355 0.353406 O\n0.525860 0.368002 0.654510 O\n0.192279 0.668222 0.639976 O\n0.271767 0.266811 0.435191 O\n0.651929 0.160017 0.664458 O\n0.782473 0.785193 0.218338 O\n0.009491 0.794207 0.775692 O\n0.486039 0.654238 0.943529 O\n0.227296 0.217417 0.766756 O\n",
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"formula_full": "K8 Mg1 Co2 Mo8 O30",
"formula_reduced": "K8MgCo2(Mo4O15)2",
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"spacegroup": 1
},
{
"id": "mp-771191",
"created_at": "2022-09-04T14:46:09.904227Z",
"structure_string": "Li10 Co14 O32\n1.0\n8.152918 0.000000 0.000000\n0.000000 8.075531 0.000000\n0.000000 0.051569 8.137920\nLi Co O\n10 14 32\ndirect\n0.503211 0.249661 0.500054 Li\n0.623357 0.127657 0.132203 Li\n0.251362 0.000486 0.254548 Li\n0.751362 0.999514 0.745452 Li\n0.123357 0.872343 0.867797 Li\n0.003211 0.750339 0.499946 Li\n0.374507 0.623121 0.379473 Li\n0.748044 0.496884 0.256536 Li\n0.248044 0.503116 0.743464 Li\n0.874507 0.376879 0.620527 Li\n0.879884 0.122487 0.378835 Co\n0.126332 0.128279 0.618537 Co\n0.378873 0.130880 0.875711 Co\n0.878873 0.869120 0.124289 Co\n0.626332 0.871721 0.381463 Co\n0.379884 0.877513 0.621165 Co\n0.498632 0.758082 0.002698 Co\n0.118359 0.625871 0.119540 Co\n0.871590 0.623569 0.878730 Co\n0.626757 0.627955 0.631226 Co\n0.126757 0.372045 0.368774 Co\n0.371590 0.376431 0.121270 Co\n0.618359 0.374129 0.880460 Co\n0.998632 0.241918 0.997302 Co\n0.369501 0.145665 0.096579 O\n0.602109 0.149102 0.867902 O\n0.116287 0.137580 0.387345 O\n0.901763 0.116642 0.601065 O\n0.138022 0.130459 0.856847 O\n0.361428 0.112142 0.643047 O\n0.880347 0.107794 0.135916 O\n0.649411 0.104082 0.378119 O\n0.149411 0.895918 0.621881 O\n0.380347 0.892206 0.864084 O\n0.861428 0.887858 0.356953 O\n0.638022 0.869541 0.143153 O\n0.401763 0.883358 0.398935 O\n0.616287 0.862420 0.612655 O\n0.102109 0.850898 0.132098 O\n0.869501 0.854335 0.903421 O\n0.630328 0.645560 0.401392 O\n0.396153 0.654145 0.629411 O\n0.887128 0.635032 0.113104 O\n0.100555 0.621246 0.896741 O\n0.855327 0.632635 0.656650 O\n0.633553 0.613611 0.870754 O\n0.121073 0.595520 0.351101 O\n0.355412 0.610587 0.115620 O\n0.855412 0.389413 0.884380 O\n0.621073 0.404480 0.648899 O\n0.133553 0.386389 0.129246 O\n0.355327 0.367365 0.343350 O\n0.600555 0.378754 0.103259 O\n0.387128 0.364968 0.886896 O\n0.896153 0.345855 0.370589 O\n0.130328 0.354440 0.598608 O\n",
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"formula_full": "Li10 Co14 O32",
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},
{
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"id": "mp-776396",
"created_at": "2022-09-04T14:40:36.586900Z",
"structure_string": "Li8 Mn4 P8 O28\n1.0\n8.462083 0.000000 0.000000\n0.000000 7.349857 0.000000\n0.000000 3.513224 9.339047\nLi Mn P O\n8 4 8 28\ndirect\n0.137859 0.169042 0.875368 Li\n0.637859 0.830958 0.124632 Li\n0.919725 0.553499 0.164768 Li\n0.115452 0.265141 0.384256 Li\n0.419725 0.446501 0.835232 Li\n0.913814 0.908399 0.717991 Li\n0.413814 0.091601 0.282009 Li\n0.615452 0.734859 0.615744 Li\n0.499392 0.018910 0.750664 Mn\n0.488318 0.483281 0.266666 Mn\n0.988318 0.516719 0.733334 Mn\n0.999392 0.981090 0.249336 Mn\n0.762929 0.154831 0.958120 P\n0.262929 0.845169 0.041880 P\n0.804203 0.574136 0.424096 P\n0.304203 0.425864 0.575904 P\n0.694251 0.576708 0.928195 P\n0.194251 0.423292 0.071805 P\n0.748245 0.143968 0.455988 P\n0.248245 0.856032 0.544012 P\n0.908144 0.219239 0.861882 O\n0.792796 0.052078 0.117995 O\n0.147315 0.973309 0.085661 O\n0.647315 0.026691 0.914339 O\n0.339130 0.653283 0.555664 O\n0.292796 0.947922 0.882005 O\n0.942826 0.669989 0.325016 O\n0.801592 0.590057 0.573286 O\n0.408144 0.780761 0.138118 O\n0.644823 0.637380 0.349402 O\n0.144823 0.362620 0.650598 O\n0.160550 0.646841 0.061585 O\n0.301592 0.409943 0.426714 O\n0.442826 0.330011 0.674984 O\n0.555308 0.675698 0.829621 O\n0.694830 0.581216 0.080755 O\n0.839130 0.346717 0.444336 O\n0.855117 0.646870 0.856389 O\n0.355117 0.353130 0.143611 O\n0.601168 0.197775 0.361293 O\n0.194830 0.418784 0.919245 O\n0.055308 0.324302 0.170379 O\n0.714096 0.029248 0.615837 O\n0.660550 0.353159 0.938415 O\n0.379884 0.959756 0.590564 O\n0.879884 0.040244 0.409436 O\n0.214096 0.970752 0.384163 O\n0.101168 0.802225 0.638707 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"Li",
"Mn",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P",
"density": 2.7760898188945684,
"density_atomic": 0.08263851532343851,
"volume": 580.8429618094301,
"volume_molar": 7.2873293238993595,
"formula_full": "Li8 Mn4 P8 O28",
"formula_reduced": "Li2MnP2O7",
"formula_anonymous": "AB2C2D7",
"energy": -359.97542488,
"energy_per_atom": -7.4994880183333335,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -334.06742488,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 20.0027661,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:00.844000Z",
"spacegroup": 4
}
]
}