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{
"id": "mp-1022831",
"created_at": "2022-09-04T14:47:09.949371Z",
"structure_string": "Y2 Mg12 Si2\n1.0\n5.082970 0.000000 0.000000\n0.000000 6.062741 0.000000\n0.000000 0.000000 11.681772\nY Mg Si\n2 12 2\ndirect\n0.500000 0.500000 0.677332 Y\n0.500000 0.000000 0.177332 Y\n0.500000 0.749746 0.924570 Mg\n0.500000 0.250254 0.924570 Mg\n0.000000 0.246933 0.577060 Mg\n0.000000 0.753067 0.577060 Mg\n0.000000 0.500000 0.838721 Mg\n0.000000 0.000000 0.820027 Mg\n0.500000 0.249746 0.424570 Mg\n0.500000 0.750254 0.424570 Mg\n0.000000 0.746933 0.077060 Mg\n0.000000 0.253067 0.077060 Mg\n0.000000 0.000000 0.338721 Mg\n0.000000 0.500000 0.320027 Mg\n0.500000 0.000000 0.660656 Si\n0.500000 0.500000 0.160656 Si\n",
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"elements": [
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],
"chemical_system": "Mg-Si-Y",
"density": 2.4246242652797423,
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"volume": 359.9940208972536,
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"formula_full": "Y2 Mg12 Si2",
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"spacegroup": 38
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{
"id": "mp-1522846",
"created_at": "2022-09-04T14:47:09.945368Z",
"structure_string": "K4 Ba4 La4 Mn4 O24\n1.0\n8.537790 0.000000 0.000000\n0.000000 8.567315 0.000000\n0.000000 0.000000 8.579058\nK Ba La Mn O\n4 4 4 4 24\ndirect\n0.000000 0.500000 0.500000 K\n0.500000 0.000000 0.500000 K\n0.500000 0.000000 -0.000000 K\n0.000000 0.500000 0.000000 K\n0.500000 0.500000 0.000000 Ba\n0.000000 0.000000 0.500000 Ba\n0.000000 0.000000 -0.000000 Ba\n0.500000 0.500000 0.500000 Ba\n0.750000 0.750000 0.750000 La\n0.250000 0.250000 0.750000 La\n0.250000 0.750000 0.250000 La\n0.750000 0.250000 0.250000 La\n0.250000 0.250000 0.250000 Mn\n0.750000 0.750000 0.250000 Mn\n0.750000 0.250000 0.750000 Mn\n0.250000 0.750000 0.750000 Mn\n0.024417 0.232147 0.257560 O\n0.975583 0.767853 0.257560 O\n0.975583 0.232147 0.742440 O\n0.024417 0.767853 0.742440 O\n0.248593 0.025217 0.241611 O\n0.248593 0.974783 0.758389 O\n0.751407 0.974783 0.241611 O\n0.751407 0.025217 0.758389 O\n0.242233 0.257713 0.026224 O\n0.757767 0.257713 0.973776 O\n0.242233 0.742286 0.973776 O\n0.757767 0.742286 0.026224 O\n0.475583 0.267853 0.242440 O\n0.524417 0.732147 0.242440 O\n0.524417 0.267853 0.757560 O\n0.475583 0.732147 0.757560 O\n0.251407 0.474783 0.258389 O\n0.251407 0.525217 0.741611 O\n0.748593 0.525217 0.258389 O\n0.748593 0.474783 0.741611 O\n0.257767 0.242286 0.473776 O\n0.742233 0.242286 0.526224 O\n0.257767 0.757714 0.526224 O\n0.742233 0.757714 0.473776 O\n",
"nsites": 40,
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"elements": [
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"La",
"Mn",
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],
"chemical_system": "Ba-K-La-Mn-O",
"density": 4.935285691769831,
"density_atomic": 0.0637426601444477,
"volume": 627.5232302724065,
"volume_molar": 9.447583057175814,
"formula_full": "K4 Ba4 La4 Mn4 O24",
"formula_reduced": "KBaLaMnO6",
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"energy": -282.12899768,
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"updated_at": "2021-11-28T01:37:55.018000Z",
"spacegroup": 48
},
{
"id": "mp-820860",
"created_at": "2022-09-04T14:47:09.942932Z",
"structure_string": "Mn4 Fe2 C12 N12 O16\n1.0\n11.870247 0.000000 0.000000\n0.000000 7.207987 0.000000\n0.000000 1.329604 8.505955\nMn Fe C N O\n4 2 12 12 16\ndirect\n0.419112 0.089286 0.079732 Mn\n0.080888 0.589286 0.579732 Mn\n0.580888 0.910714 0.920268 Mn\n0.919112 0.410714 0.420268 Mn\n0.000000 0.000000 0.000000 Fe\n0.500000 0.500000 0.500000 Fe\n0.154425 0.020059 0.074638 C\n0.345575 0.520059 0.574638 C\n0.845575 0.979941 0.925362 C\n0.654425 0.479941 0.425362 C\n0.949708 0.169157 0.141617 C\n0.550292 0.669157 0.641617 C\n0.050292 0.830843 0.858383 C\n0.449708 0.330843 0.358383 C\n0.035626 0.220852 0.846711 C\n0.464374 0.720852 0.346711 C\n0.964374 0.779148 0.153289 C\n0.535626 0.279148 0.653289 C\n0.248661 0.042651 0.107450 N\n0.251339 0.542651 0.607450 N\n0.751339 0.957349 0.892550 N\n0.748661 0.457349 0.392550 N\n0.926735 0.267653 0.232683 N\n0.573265 0.767653 0.732683 N\n0.073265 0.732347 0.767317 N\n0.426735 0.232347 0.267317 N\n0.060130 0.353559 0.757267 N\n0.439870 0.853559 0.257267 N\n0.939870 0.646441 0.242733 N\n0.560130 0.146441 0.742733 N\n0.392717 0.296447 0.961824 O\n0.107283 0.796447 0.461824 O\n0.607283 0.703553 0.038176 O\n0.892717 0.203553 0.538176 O\n0.426206 0.923031 0.938772 O\n0.073794 0.423031 0.438772 O\n0.573794 0.076969 0.061228 O\n0.926206 0.576969 0.561228 O\n0.255392 0.095154 0.666071 O\n0.244608 0.595154 0.166071 O\n0.744608 0.904846 0.333929 O\n0.755392 0.404846 0.833929 O\n0.217436 0.098273 0.534184 O\n0.282564 0.598273 0.034184 O\n0.782564 0.901727 0.465816 O\n0.717436 0.401727 0.965816 O\n",
"nsites": 46,
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"elements": [
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"Fe",
"C",
"N",
"O"
],
"chemical_system": "C-Fe-Mn-N-O",
"density": 2.052682071225651,
"density_atomic": 0.0632063919897916,
"volume": 727.7744948237105,
"volume_molar": 9.52774010731799,
"formula_full": "Mn4 Fe2 C12 N12 O16",
"formula_reduced": "Mn2FeC6(N3O4)2",
"formula_anonymous": "AB2C6D6E8",
"energy": -334.89587955,
"energy_per_atom": -7.280345207608696,
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"updated_at": "2021-11-28T01:37:56.011000Z",
"spacegroup": 14
},
{
"id": "mp-1245282",
"created_at": "2022-09-04T14:47:09.940735Z",
"structure_string": "Sn34 O68\n1.0\n11.616296 0.339922 -0.762340\n0.372054 11.685082 0.157860\n-0.757633 0.120410 10.780921\nSn O\n34 68\ndirect\n0.238409 0.478022 0.641840 Sn\n0.043496 0.716487 0.177865 Sn\n0.328324 0.738669 0.816900 Sn\n0.956298 0.052752 0.556105 Sn\n0.029001 0.275955 0.826700 Sn\n0.792497 0.155332 0.764341 Sn\n0.716346 0.706971 0.200569 Sn\n0.209380 0.472475 0.214046 Sn\n0.003021 0.802588 0.812540 Sn\n0.923198 0.645398 0.485468 Sn\n0.122094 0.523149 0.910653 Sn\n0.551316 0.517393 0.762810 Sn\n0.678962 0.917631 0.913611 Sn\n0.406179 0.926643 0.055594 Sn\n0.703332 0.937483 0.472284 Sn\n0.152310 0.017289 0.807188 Sn\n0.492350 0.812690 0.608727 Sn\n0.338160 0.668888 0.372202 Sn\n0.409892 0.307308 0.520209 Sn\n0.990677 0.019457 0.062383 Sn\n0.795241 0.667423 0.942910 Sn\n0.566266 0.479542 0.298882 Sn\n0.869950 0.334945 0.403121 Sn\n0.150467 0.786722 0.512974 Sn\n0.083789 0.183188 0.293120 Sn\n0.795107 0.473738 0.668979 Sn\n0.389654 0.023814 0.330610 Sn\n0.593807 0.306315 0.018490 Sn\n0.583735 0.213593 0.321411 Sn\n0.472897 0.093220 0.825724 Sn\n0.259291 0.228193 0.072235 Sn\n0.881776 0.416051 0.095110 Sn\n0.268022 0.038484 0.577048 Sn\n0.782982 0.015570 0.218679 Sn\n0.228863 0.088302 0.386766 O\n0.052562 0.154875 0.691639 O\n-0.003171 0.196318 0.449049 O\n0.414268 0.434937 0.660279 O\n0.542208 0.929007 0.761940 O\n0.250300 0.819366 0.382921 O\n0.378927 0.501173 0.320199 O\n0.208433 0.300804 0.241736 O\n0.628972 0.472731 0.613292 O\n0.736569 0.416992 0.293046 O\n0.928974 0.634855 0.784486 O\n0.033962 0.529442 0.170586 O\n0.318701 0.819789 0.643629 O\n0.911914 0.467141 0.527262 O\n0.415028 0.963404 0.511222 O\n0.846617 0.640486 0.663753 O\n0.994954 0.404755 0.954981 O\n0.412061 0.170533 0.650486 O\n0.110774 0.420063 0.751497 O\n0.056991 0.681765 0.967673 O\n0.982604 0.956968 0.722362 O\n0.103014 0.958455 0.518331 O\n0.809333 0.981544 0.039727 O\n0.555888 0.352377 0.437236 O\n0.453174 0.223967 0.943828 O\n0.931855 0.097721 0.214519 O\n0.527773 0.450506 0.923964 O\n0.764597 0.309036 0.010621 O\n0.785850 0.046321 0.619514 O\n0.754804 0.196955 0.417669 O\n0.238473 0.356880 0.508305 O\n0.084750 0.936830 0.948027 O\n0.564770 0.633128 0.220022 O\n0.785814 0.258116 0.541672 O\n0.418063 0.198631 0.368842 O\n0.578455 0.043108 0.381939 O\n0.548604 0.993292 0.999914 O\n0.240359 0.421905 0.038203 O\n0.483484 0.684781 0.483423 O\n0.656526 0.115258 0.845268 O\n0.028905 0.708720 0.370732 O\n0.025352 0.734968 0.611968 O\n0.218365 0.648668 0.210597 O\n0.490275 0.683545 0.759701 O\n0.043211 0.885741 0.184051 O\n0.364016 0.088597 0.142714 O\n0.418561 0.879619 0.236222 O\n0.665614 0.151930 0.180352 O\n0.330735 0.003739 0.880562 O\n0.820712 0.820951 0.850757 O\n0.524449 0.344359 0.180029 O\n0.376368 0.770261 0.993063 O\n0.699274 0.874797 0.266763 O\n0.932343 0.143992 0.902143 O\n0.855848 0.319666 0.748363 O\n0.765579 0.551287 0.083265 O\n0.171175 0.827983 0.786154 O\n0.184473 0.193695 0.896848 O\n0.250799 0.583957 0.802123 O\n0.730654 0.543954 0.826950 O\n0.962558 0.331701 0.254446 O\n0.661344 0.818289 0.580204 O\n0.868826 0.734623 0.117181 O\n0.773367 0.656740 0.381524 O\n0.229868 0.614135 0.517554 O\n0.115884 0.137095 0.119060 O\n0.857138 0.968581 0.413770 O\n0.656411 0.761816 0.001786 O\n",
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],
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"density": 5.84808716737044,
"density_atomic": 0.07010473995710614,
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"formula_full": "Sn34 O68",
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},
{
"id": "mp-686296",
"created_at": "2022-09-04T14:47:09.939019Z",
"structure_string": "Ca4 Gd8 Zr4 Ga16 O48\n1.0\n10.930464 0.000000 0.000000\n-3.631750 10.350774 0.000000\n-3.648647 -5.155776 8.979947\nCa Gd Zr Ga O\n4 8 4 16 48\ndirect\n0.623167 0.242371 0.374240 Ca\n0.874607 0.122552 0.245650 Ca\n0.125393 0.877448 0.754350 Ca\n0.376833 0.757629 0.625760 Ca\n0.249838 0.623520 0.877021 Gd\n0.628642 0.370323 0.750550 Gd\n0.126116 0.251902 0.880893 Gd\n0.249694 0.122622 0.369087 Gd\n0.873884 0.748098 0.119107 Gd\n0.750306 0.877378 0.630913 Gd\n0.371358 0.629677 0.249450 Gd\n0.750162 0.376480 0.122979 Gd\n0.000000 0.000000 0.500000 Zr\n0.500000 0.000000 0.000000 Zr\n0.000000 0.500000 0.500000 Zr\n0.500000 0.500000 0.500000 Zr\n0.881241 0.633815 0.760269 Ga\n0.626675 0.750269 0.876441 Ga\n0.869473 0.252349 0.628804 Ga\n0.247224 0.871701 0.127936 Ga\n0.253615 0.375254 0.631905 Ga\n0.500000 0.500000 0.000000 Ga\n0.000000 0.000000 0.000000 Ga\n0.623266 0.873630 0.249547 Ga\n0.376734 0.126370 0.750453 Ga\n0.500000 0.000000 0.500000 Ga\n0.752776 0.128299 0.872063 Ga\n0.746385 0.624746 0.368095 Ga\n0.130527 0.747651 0.371196 Ga\n0.000000 0.500000 0.000000 Ga\n0.373325 0.249731 0.123559 Ga\n0.118759 0.366185 0.239731 Ga\n0.291797 0.873442 0.977974 O\n0.412413 0.289527 0.316863 O\n0.686901 0.479289 0.604977 O\n0.027983 0.622748 0.712495 O\n0.473082 0.788358 0.878215 O\n0.209656 0.524055 0.626840 O\n0.879073 0.292575 0.479297 O\n0.025337 0.403679 0.822609 O\n0.674324 0.203599 0.586098 O\n0.399106 0.021838 0.322075 O\n0.622216 0.023306 0.207342 O\n0.621580 0.595026 0.917069 O\n0.085080 0.176225 0.202840 O\n0.404170 0.374645 0.586457 O\n0.296457 0.418077 0.825283 O\n0.102737 0.183817 0.476390 O\n0.878852 0.582449 0.906759 O\n0.822613 0.900422 0.023238 O\n0.914424 0.099039 0.626839 O\n0.202639 0.675697 0.081467 O\n0.583150 0.877570 0.404118 O\n0.816273 0.909582 0.289183 O\n0.527647 0.322732 0.903666 O\n0.094266 0.916476 0.121655 O\n0.905734 0.083524 0.878345 O\n0.472353 0.677268 0.096334 O\n0.183727 0.090418 0.710817 O\n0.416850 0.122430 0.595882 O\n0.797361 0.324303 0.918533 O\n0.085576 0.900961 0.373161 O\n0.177387 0.099578 0.976762 O\n0.121148 0.417551 0.093241 O\n0.897263 0.816183 0.523610 O\n0.703543 0.581923 0.174717 O\n0.595830 0.625355 0.413543 O\n0.914920 0.823775 0.797160 O\n0.378420 0.404974 0.082931 O\n0.377784 0.976694 0.792658 O\n0.600894 0.978162 0.677925 O\n0.325676 0.796401 0.413902 O\n0.974663 0.596321 0.177391 O\n0.120927 0.707425 0.520703 O\n0.790344 0.475945 0.373160 O\n0.526918 0.211642 0.121785 O\n0.972017 0.377252 0.287505 O\n0.313099 0.520711 0.395023 O\n0.587587 0.710473 0.683137 O\n0.708203 0.126558 0.022026 O\n",
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"volume": 1015.9800916062245,
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"formula_full": "Ca4 Gd8 Zr4 Ga16 O48",
"formula_reduced": "CaGd2Zr(GaO3)4",
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"energy": -686.8283085,
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"spacegroup": 2
},
{
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"created_at": "2022-09-04T14:47:09.933705Z",
"structure_string": "In3 Cu1 As2 Se2\n1.0\n4.281295 0.000000 0.000000\n0.000000 4.281295 0.000000\n0.000000 0.000000 11.894281\nIn Cu As Se\n3 1 2 2\ndirect\n0.500000 0.500000 0.761464 In\n0.000000 0.000000 0.500000 In\n0.500000 0.500000 0.238536 In\n0.000000 0.000000 0.000000 Cu\n0.000000 0.500000 0.629977 As\n0.500000 0.000000 0.370023 As\n0.000000 0.500000 0.103423 Se\n0.500000 0.000000 0.896577 Se\n",
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"formula_full": "In3 Cu1 As2 Se2",
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{
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"structure_string": "Ce8 Au4\n1.0\n0.000000 -5.002252 0.000000\n-7.281950 0.000000 0.000000\n0.000000 0.000000 -9.235657\nCe Au\n8 4\ndirect\n0.750000 0.659306 0.570687 Ce\n0.750000 0.159306 0.929313 Ce\n0.250000 0.340694 0.429313 Ce\n0.250000 0.840694 0.070687 Ce\n0.750000 0.013253 0.317847 Ce\n0.750000 0.513253 0.182153 Ce\n0.250000 0.986747 0.682153 Ce\n0.250000 0.486747 0.817847 Ce\n0.750000 0.244972 0.610364 Au\n0.750000 0.744972 0.889636 Au\n0.250000 0.755028 0.389636 Au\n0.250000 0.255028 0.110364 Au\n",
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