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{
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{
"id": "mp-32023",
"created_at": "2022-09-04T14:39:09.997228Z",
"structure_string": "Li2 Mn4 P6 O24\n1.0\n2.604296 3.947644 0.000000\n-2.604296 3.947644 0.000000\n0.000000 0.680959 19.289691\nLi Mn P O\n2 4 6 24\ndirect\n0.998529 0.998529 0.838187 Li\n0.001471 0.001471 0.161813 Li\n0.001159 0.001159 0.331285 Mn\n0.998841 0.998841 0.668715 Mn\n0.000000 0.000000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.343964 0.343964 0.412538 P\n0.656036 0.656036 0.587462 P\n0.346810 0.346810 0.745156 P\n0.653190 0.653190 0.254844 P\n0.649669 0.649669 0.922857 P\n0.350331 0.350331 0.077143 P\n0.767752 0.767752 0.318378 O\n0.289877 0.774840 0.927638 O\n0.775518 0.292839 0.261293 O\n0.257602 0.257602 0.815665 O\n0.782610 0.293740 0.588040 O\n0.240384 0.240384 0.481308 O\n0.762522 0.762522 0.651403 O\n0.237478 0.237478 0.348597 O\n0.759616 0.759616 0.518692 O\n0.225160 0.710123 0.072362 O\n0.259887 0.259887 0.148224 O\n0.293740 0.782610 0.588040 O\n0.765101 0.765101 0.985433 O\n0.234899 0.234899 0.014567 O\n0.707161 0.224482 0.738707 O\n0.232248 0.232248 0.681622 O\n0.706260 0.217390 0.411960 O\n0.742398 0.742398 0.184335 O\n0.740113 0.740113 0.851776 O\n0.224482 0.707161 0.738707 O\n0.217390 0.706260 0.411960 O\n0.710123 0.225160 0.072362 O\n0.292839 0.775518 0.261293 O\n0.774840 0.289877 0.927638 O\n",
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},
{
"id": "mp-1184761",
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"structure_string": "Ir3 Os1\n1.0\n3.869663 0.000000 0.000000\n0.000000 3.869663 0.000000\n0.000000 0.000000 3.869663\nIr Os\n3 1\ndirect\n0.000000 0.500000 0.500000 Ir\n0.500000 0.500000 0.000000 Ir\n0.500000 0.000000 0.500000 Ir\n0.000000 0.000000 0.000000 Os\n",
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"spacegroup": 221
},
{
"id": "mp-1197141",
"created_at": "2022-09-04T14:39:10.004033Z",
"structure_string": "Cr6 Bi2 N2 O24\n1.0\n6.931247 0.000000 0.000000\n-0.781980 7.244904 0.000000\n-0.760335 -1.789563 10.981290\nCr Bi N O\n6 2 2 24\ndirect\n0.838670 0.754988 0.961755 Cr\n0.161330 0.245012 0.038245 Cr\n0.351118 0.522351 0.745918 Cr\n0.648882 0.477649 0.254082 Cr\n0.600715 0.813199 0.612745 Cr\n0.399285 0.186801 0.387255 Cr\n0.367447 0.790024 0.078399 Bi\n0.632553 0.209976 0.921601 Bi\n0.873359 0.986717 0.325681 N\n0.126641 0.013283 0.674319 N\n0.916897 0.782528 0.833128 O\n0.083103 0.217472 0.166872 O\n0.032958 0.787336 0.066094 O\n0.967042 0.212664 0.933906 O\n0.673176 0.915431 0.997662 O\n0.326824 0.084569 0.002338 O\n0.718291 0.541994 0.951355 O\n0.281709 0.458006 0.048645 O\n0.618725 0.681804 0.208404 O\n0.381275 0.318196 0.791596 O\n0.838035 0.504001 0.347268 O\n0.161965 0.495999 0.652732 O\n0.677049 0.313985 0.137321 O\n0.322951 0.686015 0.862679 O\n0.441248 0.398903 0.326939 O\n0.558752 0.601097 0.673061 O\n0.606383 0.998034 0.729997 O\n0.393617 0.001966 0.270003 O\n0.799203 0.821958 0.544933 O\n0.200797 0.178042 0.455067 O\n0.580204 0.185366 0.484786 O\n0.419796 0.814634 0.515214 O\n0.779207 0.247709 0.739711 O\n0.220793 0.752291 0.260289 O\n",
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},
{
"id": "mp-1104330",
"created_at": "2022-09-04T14:39:16.162795Z",
"structure_string": "Er1 Mo6 S8\n1.0\n4.612289 -4.573693 0.000000\n4.612289 4.573693 0.000000\n0.076869 0.000000 6.495072\nEr Mo S\n1 6 8\ndirect\n0.000000 0.000000 0.000000 Er\n0.776918 0.580279 0.439909 Mo\n0.439909 0.776918 0.580279 Mo\n0.580279 0.439909 0.776918 Mo\n0.223082 0.419721 0.560091 Mo\n0.560091 0.223082 0.419721 Mo\n0.419721 0.560091 0.223082 Mo\n0.762956 0.762956 0.762956 S\n0.237044 0.237044 0.237044 S\n0.248164 0.632338 0.872009 S\n0.872009 0.248164 0.632338 S\n0.632338 0.872009 0.248164 S\n0.751836 0.367662 0.127991 S\n0.127991 0.751836 0.367662 S\n0.367662 0.127991 0.751836 S\n",
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"density": 6.056186095154688,
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"volume": 274.0296066413917,
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"formula_full": "Er1 Mo6 S8",
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"formula_anonymous": "AB6C8",
"energy": -120.07645449,
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"spacegroup": 148
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{
"id": "mp-16390",
"created_at": "2022-09-04T14:39:09.987042Z",
"structure_string": "Dy16 Mo16 O44\n1.0\n10.866795 0.000000 0.000000\n0.000000 16.124808 0.000000\n0.000000 0.000000 5.756258\nDy Mo O\n16 16 44\ndirect\n0.616374 0.576298 0.000000 Dy\n0.383626 0.423702 0.000000 Dy\n0.116374 0.923702 0.000000 Dy\n0.883626 0.076298 0.000000 Dy\n0.406155 0.737298 0.000000 Dy\n0.593845 0.262702 0.000000 Dy\n0.906155 0.762702 0.000000 Dy\n0.093845 0.237298 0.000000 Dy\n0.424552 0.598825 0.500000 Dy\n0.575448 0.401175 0.500000 Dy\n0.924552 0.901175 0.500000 Dy\n0.075448 0.098825 0.500000 Dy\n0.185248 0.778059 0.500000 Dy\n0.814752 0.221941 0.500000 Dy\n0.685248 0.721941 0.500000 Dy\n0.314752 0.278059 0.500000 Dy\n0.917072 0.559990 0.000000 Mo\n0.082928 0.440010 0.000000 Mo\n0.417072 0.940010 0.000000 Mo\n0.582928 0.059990 0.000000 Mo\n0.902571 0.571777 0.500000 Mo\n0.097429 0.428223 0.500000 Mo\n0.402571 0.928223 0.500000 Mo\n0.597429 0.071777 0.500000 Mo\n0.858661 0.410769 0.274371 Mo\n0.141339 0.589231 0.274371 Mo\n0.358661 0.089231 0.725629 Mo\n0.641339 0.910769 0.725629 Mo\n0.141339 0.589231 0.725629 Mo\n0.858661 0.410769 0.725629 Mo\n0.641339 0.910769 0.274371 Mo\n0.358661 0.089231 0.274371 Mo\n0.000000 0.000000 0.245447 O\n0.500000 0.500000 0.754553 O\n0.000000 0.000000 0.754553 O\n0.500000 0.500000 0.245447 O\n0.231490 0.523444 0.000000 O\n0.768510 0.476556 0.000000 O\n0.731490 0.976556 0.000000 O\n0.268510 0.023444 0.000000 O\n0.048417 0.654045 0.000000 O\n0.951583 0.345955 0.000000 O\n0.548417 0.845955 0.000000 O\n0.451583 0.154045 0.000000 O\n0.246827 0.512335 0.500000 O\n0.753173 0.487665 0.500000 O\n0.746827 0.987665 0.500000 O\n0.253173 0.012335 0.500000 O\n0.039186 0.666514 0.500000 O\n0.960814 0.333486 0.500000 O\n0.311163 0.861566 0.763135 O\n0.460814 0.166514 0.500000 O\n0.958424 0.171642 0.247478 O\n0.041576 0.828358 0.247478 O\n0.458424 0.328358 0.752522 O\n0.541576 0.671642 0.752522 O\n0.041576 0.828358 0.752522 O\n0.958424 0.171642 0.752522 O\n0.541576 0.671642 0.247478 O\n0.458424 0.328358 0.247478 O\n0.688837 0.138434 0.236865 O\n0.311163 0.861566 0.236865 O\n0.188837 0.361566 0.763135 O\n0.811163 0.638434 0.763135 O\n0.220211 0.177223 0.264449 O\n0.779789 0.822777 0.264449 O\n0.720211 0.322777 0.735551 O\n0.279789 0.677223 0.735551 O\n0.779789 0.822777 0.735551 O\n0.220211 0.177223 0.735551 O\n0.279789 0.677223 0.264449 O\n0.720211 0.322777 0.264449 O\n0.188837 0.361566 0.236865 O\n0.811163 0.638434 0.236865 O\n0.688837 0.138434 0.763135 O\n0.539186 0.833486 0.500000 O\n",
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{
"id": "mp-754035",
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"structure_string": "Li4 Fe2 Ni3 O10\n1.0\n5.042113 0.000000 0.000000\n-0.822561 5.014876 0.000000\n-2.443855 -2.149529 7.051849\nLi Fe Ni O\n4 2 3 10\ndirect\n0.075666 0.770294 0.586970 Li\n0.699064 0.600266 0.217401 Li\n0.300936 0.399734 0.782599 Li\n0.924334 0.229706 0.413030 Li\n0.302623 0.897051 0.312972 Fe\n0.697377 0.102949 0.687028 Fe\n0.500000 0.000000 0.000000 Ni\n0.099199 0.299913 0.097790 Ni\n0.900801 0.700087 0.902210 Ni\n0.898468 0.941372 0.136929 O\n0.697338 0.888512 0.446942 O\n0.281721 0.670069 0.046161 O\n0.090780 0.542066 0.319925 O\n0.539027 0.776691 0.781321 O\n0.460973 0.223309 0.218679 O\n0.909220 0.457934 0.680075 O\n0.718279 0.329931 0.953839 O\n0.302662 0.111488 0.553058 O\n0.101532 0.058628 0.863071 O\n",
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{
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{
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"structure_string": "Pu2 F6\n1.0\n2.070228 -3.585739 0.000000\n2.070228 3.585739 0.000000\n0.000000 0.000000 7.212300\nPu F\n2 6\ndirect\n0.666667 0.333333 0.750000 Pu\n0.333333 0.666667 0.250000 Pu\n0.666667 0.333333 0.422212 F\n0.666667 0.333333 0.077788 F\n0.000000 0.000000 0.250000 F\n0.000000 0.000000 0.750000 F\n0.333333 0.666667 0.922212 F\n0.333333 0.666667 0.577788 F\n",
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{
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{
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"structure_string": "Li9 Mn2 Co5 O16\n1.0\n-2.949126 0.000000 0.000000\n1.356556 9.742603 0.000000\n-0.086039 -0.681140 -10.062032\nLi Mn Co O\n9 2 5 16\ndirect\n0.129400 0.242938 0.195762 Li\n0.885069 0.762409 0.311734 Li\n0.622697 0.246919 0.441291 Li\n0.364066 0.752574 0.560988 Li\n0.123547 0.255451 0.685155 Li\n0.855664 0.745680 0.808906 Li\n0.620447 0.245784 0.931492 Li\n0.389699 0.754216 0.066366 Li\n0.488528 0.989972 0.247633 Li\n0.004850 0.997250 0.007441 Mn\n0.751287 0.496301 0.125292 Mn\n0.250100 0.495478 0.385107 Co\n0.997338 0.001602 0.488505 Co\n0.750768 0.506225 0.633402 Co\n0.505548 0.007155 0.745767 Co\n0.244956 0.501889 0.869425 Co\n0.555360 0.108451 0.082558 O\n0.298598 0.602851 0.212813 O\n0.053272 0.114227 0.361153 O\n0.802977 0.615573 0.465446 O\n0.600225 0.114467 0.592513 O\n0.304688 0.627796 0.713593 O\n0.069829 0.113875 0.847377 O\n0.800859 0.610692 0.977763 O\n0.698133 0.383347 0.277277 O\n0.401089 0.885141 0.415119 O\n0.194514 0.383910 0.527820 O\n0.944473 0.895619 0.650242 O\n0.685619 0.380749 0.773212 O\n0.458613 0.893613 0.910359 O\n0.202684 0.386773 0.044798 O\n0.945101 0.881072 0.143692 O\n",
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"elements": [
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],
"chemical_system": "Co-Li-Mn-O",
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"density_atomic": 0.1106868301449959,
"volume": 289.10395173555077,
"volume_molar": 5.4407021613241655,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
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"updated_at": "2021-11-28T01:39:50.971000Z",
"spacegroup": 1
},
{
"id": "mp-1218853",
"created_at": "2022-09-04T14:39:16.171001Z",
"structure_string": "Sr2 Ca1 Pr3 Cu4 O12\n1.0\n2.709890 -9.845188 0.000000\n2.709890 9.845188 0.000000\n0.000000 0.000000 5.410697\nSr Ca Pr Cu O\n2 1 3 4 12\ndirect\n0.321409 0.678591 0.500000 Sr\n0.001058 0.998942 0.000000 Sr\n0.497350 0.502650 0.500000 Ca\n0.823527 0.176473 0.000000 Pr\n0.178184 0.821816 0.000000 Pr\n0.676847 0.323153 0.500000 Pr\n0.911314 0.088686 0.500000 Cu\n0.411675 0.588325 0.000000 Cu\n0.585066 0.414934 0.000000 Cu\n0.088802 0.911198 0.500000 Cu\n0.666030 0.834428 0.750275 O\n0.165572 0.333970 0.249725 O\n0.165572 0.333970 0.750275 O\n0.666030 0.834428 0.249725 O\n0.830568 0.655560 0.747219 O\n0.344440 0.169432 0.252781 O\n0.344440 0.169432 0.747219 O\n0.830568 0.655560 0.252781 O\n0.794918 0.205082 0.500000 O\n0.294425 0.705575 0.000000 O\n0.705580 0.294420 0.000000 O\n0.196626 0.803374 0.500000 O\n",
"nsites": 22,
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"elements": [
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"Pr",
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],
"chemical_system": "Ca-Cu-O-Pr-Sr",
"density": 6.236008876420102,
"density_atomic": 0.07620154820768822,
"volume": 288.70804488169637,
"volume_molar": 7.902911294645333,
"formula_full": "Sr2 Ca1 Pr3 Cu4 O12",
"formula_reduced": "Sr2CaPr3(CuO3)4",
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"formation_energy": null,
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"updated_at": "2021-11-28T01:34:43.114000Z",
"spacegroup": 38
},
{
"id": "mp-1214154",
"created_at": "2022-09-04T14:39:16.175683Z",
"structure_string": "Ca4 Sc2 Re2 O12\n1.0\n5.646644 0.000000 0.000000\n0.000000 5.694795 0.000000\n0.000000 0.000000 8.009006\nCa Sc Re O\n4 2 2 12\ndirect\n0.000000 0.463129 0.252261 Ca\n0.000000 0.536871 0.747739 Ca\n0.500000 0.963129 0.247739 Ca\n0.500000 0.036871 0.752261 Ca\n0.000000 0.000000 0.000000 Sc\n0.500000 0.500000 0.500000 Sc\n0.000000 0.000000 0.500000 Re\n0.500000 0.500000 0.000000 Re\n0.500000 0.513151 0.243886 O\n0.500000 0.486849 0.756114 O\n0.000000 0.013151 0.256114 O\n0.000000 0.986849 0.743886 O\n0.245250 0.243183 0.498813 O\n0.245250 0.756817 0.501187 O\n0.745250 0.743183 0.001187 O\n0.745250 0.256817 0.998813 O\n0.254750 0.256817 0.998813 O\n0.254750 0.743183 0.001187 O\n0.754750 0.756817 0.501187 O\n0.754750 0.243183 0.498813 O\n",
"nsites": 20,
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"elements": [
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"Re",
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],
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"density": 5.252459443544911,
"density_atomic": 0.077657404925032,
"volume": 257.5414414028819,
"volume_molar": 7.754754058307233,
"formula_full": "Ca4 Sc2 Re2 O12",
"formula_reduced": "Ca2ScReO6",
"formula_anonymous": "ABC2D6",
"energy": -164.42104521,
"energy_per_atom": -8.221052260499999,
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"updated_at": "2021-11-28T01:34:38.388000Z",
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}
]
}