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{
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{
"id": "mp-1028088",
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"structure_string": "Ce1 Mg14 Zr1\n1.0\n6.502669 0.000000 -0.000000\n-3.251334 5.631477 -0.000000\n0.000000 -0.000000 10.089022\nCe Mg Zr\n1 14 1\ndirect\n0.166667 0.333333 0.625000 Ce\n0.166267 0.833133 0.125000 Mg\n0.177071 0.838535 0.625000 Mg\n0.666867 0.333733 0.125000 Mg\n0.661465 0.322929 0.625000 Mg\n0.666867 0.833133 0.125000 Mg\n0.661465 0.838535 0.625000 Mg\n0.334867 0.165133 0.367864 Mg\n0.334867 0.165133 0.882136 Mg\n0.334867 0.669735 0.367864 Mg\n0.334867 0.669735 0.882136 Mg\n0.830265 0.165133 0.367864 Mg\n0.830265 0.165133 0.882136 Mg\n0.833333 0.666667 0.381643 Mg\n0.833333 0.666667 0.868357 Mg\n0.166667 0.333333 0.125000 Zr\n",
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},
{
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"created_at": "2022-09-04T14:46:56.044502Z",
"structure_string": "Fe4 Ge4 O12\n1.0\n4.635826 4.965162 0.000000\n-4.635826 4.965162 0.000000\n0.000000 1.096932 5.167185\nFe Ge O\n4 4 12\ndirect\n0.907672 0.092328 0.250000 Fe\n0.092328 0.907672 0.750000 Fe\n0.270690 0.729310 0.250000 Fe\n0.729310 0.270690 0.750000 Fe\n0.792057 0.607876 0.216562 Ge\n0.392124 0.207943 0.283438 Ge\n0.207943 0.392124 0.783438 Ge\n0.607876 0.792057 0.716562 Ge\n0.971207 0.791486 0.140834 O\n0.208514 0.028793 0.359166 O\n0.028793 0.208514 0.859166 O\n0.791486 0.971207 0.640834 O\n0.856782 0.376805 0.380822 O\n0.623195 0.143218 0.119178 O\n0.143218 0.623195 0.619178 O\n0.376805 0.856782 0.880822 O\n0.707126 0.575950 0.915487 O\n0.424050 0.292874 0.584513 O\n0.292874 0.424050 0.084513 O\n0.575950 0.707126 0.415487 O\n",
"nsites": 20,
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"formula_full": "Fe4 Ge4 O12",
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"formula_anonymous": "ABC3",
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"updated_at": "2021-11-28T01:37:46.214000Z",
"spacegroup": 15
},
{
"id": "mp-1412002",
"created_at": "2022-09-04T14:46:56.045145Z",
"structure_string": "Mg2 Fe3 O8\n1.0\n2.900335 5.156435 0.000000\n-2.900335 5.156435 0.000000\n0.000000 1.748056 4.608043\nMg Fe O\n2 3 8\ndirect\n0.722928 0.722928 0.339698 Mg\n0.277072 0.277072 0.660302 Mg\n0.000000 0.000000 0.500000 Fe\n0.741574 0.258426 0.000000 Fe\n0.258426 0.741574 0.000000 Fe\n0.393622 0.393622 0.934189 O\n0.606378 0.606378 0.065811 O\n0.892330 0.892330 0.925951 O\n0.107670 0.107670 0.074049 O\n0.345155 0.884459 0.604245 O\n0.884459 0.345155 0.604245 O\n0.115541 0.654845 0.395755 O\n0.654845 0.115541 0.395755 O\n",
"nsites": 13,
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"elements": [
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"Fe",
"O"
],
"chemical_system": "Fe-Mg-O",
"density": 4.146104790327494,
"density_atomic": 0.09431898586738288,
"volume": 137.8301503186075,
"volume_molar": 6.384865893773947,
"formula_full": "Mg2 Fe3 O8",
"formula_reduced": "Mg2Fe3O8",
"formula_anonymous": "A2B3C8",
"energy": -91.75391062,
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"updated_at": "2021-11-28T01:37:49.396000Z",
"spacegroup": 12
},
{
"id": "mp-1228778",
"created_at": "2022-09-04T14:46:56.048656Z",
"structure_string": "Ca8 Zr20 Ti8 O64\n1.0\n-5.126781 7.699556 7.709801\n5.126781 -7.699556 7.709801\n5.126781 7.699556 -7.709801\nCa Zr Ti O\n8 20 8 64\ndirect\n0.500408 0.794439 0.457982 Ca\n0.836457 0.294439 0.294031 Ca\n0.000447 0.209358 0.042479 Ca\n0.666879 0.709358 0.208911 Ca\n0.166879 0.957968 0.957521 Ca\n0.500447 0.457968 0.791089 Ca\n0.336457 0.042426 0.542018 Ca\n0.000408 0.542426 0.705969 Ca\n0.821822 0.980761 0.623243 Zr\n0.857518 0.480761 0.158940 Zr\n0.319069 0.372469 0.232950 Zr\n0.639519 0.872469 0.053399 Zr\n0.682667 0.023416 0.879835 Zr\n0.643581 0.523416 0.340749 Zr\n0.180319 0.629002 0.274304 Zr\n0.854698 0.129002 0.448683 Zr\n0.143581 0.802832 0.120165 Zr\n0.182667 0.302832 0.659251 Zr\n0.354698 0.906015 0.725696 Zr\n0.680319 0.406015 0.551317 Zr\n0.357518 0.198579 0.376757 Zr\n0.321822 0.698579 0.841060 Zr\n0.139519 0.086120 0.767050 Zr\n0.819069 0.586120 0.946601 Zr\n0.501091 0.141388 0.110860 Zr\n0.530528 0.641388 0.640297 Zr\n0.030528 0.390230 0.889140 Zr\n0.001091 0.890230 0.359703 Zr\n0.169471 0.464888 0.464433 Ti\n0.500455 0.964888 0.295417 Ti\n0.669471 0.205038 0.704583 Ti\n0.000455 0.705038 0.535567 Ti\n0.343073 0.550509 0.050850 Ti\n0.999659 0.050509 0.207436 Ti\n0.843073 0.792223 0.792564 Ti\n0.499659 0.292223 0.949150 Ti\n0.986892 0.571782 0.925885 O\n0.145897 0.071782 0.584890 O\n0.486525 0.674516 0.819432 O\n0.355084 0.174516 0.187992 O\n0.513603 0.427531 0.573959 O\n0.353572 0.927531 0.913928 O\n0.013897 0.323261 0.675118 O\n0.148143 0.823261 0.309364 O\n0.853572 0.939643 0.426041 O\n0.013603 0.439643 0.086072 O\n0.648143 0.338779 0.324882 O\n0.513897 0.838779 0.690636 O\n0.645897 0.061007 0.074115 O\n0.486892 0.561007 0.415110 O\n0.855084 0.667092 0.180568 O\n0.986525 0.167092 0.812008 O\n0.163923 0.035940 0.214172 O\n0.321768 0.535940 0.872018 O\n0.664590 0.965867 0.287725 O\n0.178142 0.465867 0.301277 O\n0.334120 0.961468 0.282173 O\n0.179295 0.461468 0.627348 O\n0.834378 0.034202 0.213093 O\n0.321109 0.534202 0.199824 O\n0.679295 0.051947 0.717827 O\n0.834120 0.551947 0.372652 O\n0.821109 0.621285 0.786907 O\n0.334378 0.121285 0.800176 O\n0.821768 0.949751 0.785828 O\n0.663923 0.449751 0.127982 O\n0.678142 0.376865 0.712275 O\n0.164590 0.876865 0.698723 O\n0.528823 0.113254 0.920817 O\n0.692437 0.613254 0.584430 O\n0.032436 0.661291 0.362597 O\n0.798694 0.161291 0.628855 O\n0.967629 0.888376 0.590650 O\n0.797726 0.388376 0.920747 O\n0.471613 0.329986 0.138801 O\n0.691185 0.829986 0.858373 O\n0.297726 0.376979 0.409350 O\n0.467629 0.876979 0.079253 O\n0.191185 0.332812 0.861199 O\n0.971613 0.832812 0.141627 O\n0.192437 0.608006 0.079183 O\n0.028823 0.108006 0.415570 O\n0.298694 0.669839 0.637403 O\n0.532436 0.169839 0.371145 O\n0.179475 0.749092 0.928224 O\n0.320868 0.249093 0.569617 O\n0.679659 0.679659 0.000000 O\n0.179659 0.179659 0.000000 O\n0.820885 0.320885 0.500000 O\n0.320885 0.820885 0.500000 O\n0.679475 0.751251 0.430383 O\n0.820868 0.251251 0.071776 O\n0.036930 0.249759 0.288084 O\n0.461674 0.749759 0.212829 O\n0.537248 0.037248 0.500000 O\n0.037248 0.537248 0.500000 O\n0.960922 0.960922 0.000000 O\n0.460922 0.460922 0.000000 O\n0.536930 0.248845 0.787171 O\n0.961674 0.748845 0.711916 O\n",
"nsites": 100,
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"elements": [
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"Zr",
"Ti",
"O"
],
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"density": 4.845165790744114,
"density_atomic": 0.08214599454989306,
"volume": 1217.3448084466606,
"volume_molar": 7.331021789921028,
"formula_full": "Ca8 Zr20 Ti8 O64",
"formula_reduced": "Ca2Zr5Ti2O16",
"formula_anonymous": "A2B2C5D16",
"energy": -938.01584516,
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"updated_at": "2021-11-28T01:37:51.773000Z",
"spacegroup": 45
},
{
"id": "mp-1211716",
"created_at": "2022-09-04T14:46:56.049075Z",
"structure_string": "K8 Ti4 Ge4 P8 O40\n1.0\n6.494477 0.000000 0.000000\n0.000000 10.448627 0.000000\n0.000000 0.000000 12.797158\nK Ti Ge P O\n8 4 4 8 40\ndirect\n0.197932 0.582526 0.105500 K\n0.802068 0.082526 0.894500 K\n0.302068 0.582526 0.605500 K\n0.697932 0.082526 0.394500 K\n0.779629 0.328477 0.121305 K\n0.220371 0.828477 0.878695 K\n0.720371 0.328477 0.621305 K\n0.279629 0.828477 0.378695 K\n0.498187 0.023185 0.131637 Ti\n0.501813 0.523185 0.868363 Ti\n0.001813 0.023185 0.631637 Ti\n0.998187 0.523185 0.368363 Ti\n0.256227 0.272317 0.254278 Ge\n0.743773 0.772317 0.745722 Ge\n0.243773 0.272317 0.754278 Ge\n0.756227 0.772317 0.245722 Ge\n0.003680 0.025949 0.181375 P\n0.996320 0.525949 0.818625 P\n0.496320 0.025949 0.681375 P\n0.503680 0.525949 0.318625 P\n0.336657 0.275406 0.000495 P\n0.663343 0.775406 0.999505 P\n0.163343 0.275406 0.500495 P\n0.836657 0.775406 0.499505 P\n0.193749 0.997786 0.112793 O\n0.806251 0.497786 0.887207 O\n0.306251 0.997786 0.612793 O\n0.693749 0.497786 0.387207 O\n0.195483 0.294012 0.098446 O\n0.804517 0.794012 0.901554 O\n0.304517 0.294012 0.598446 O\n0.695483 0.794012 0.401554 O\n0.041364 0.142537 0.255984 O\n0.958636 0.642537 0.744016 O\n0.458636 0.142537 0.755984 O\n0.541364 0.642537 0.244016 O\n0.313713 0.556405 0.386974 O\n0.686287 0.056405 0.613026 O\n0.186287 0.556405 0.886974 O\n0.813713 0.056405 0.113026 O\n0.309427 0.252630 0.405034 O\n0.690573 0.752630 0.594966 O\n0.190573 0.252630 0.905034 O\n0.809427 0.752630 0.094966 O\n0.457433 0.154635 0.227404 O\n0.542567 0.654635 0.772596 O\n0.042567 0.154635 0.727404 O\n0.957433 0.654635 0.272596 O\n0.461146 0.409790 0.244738 O\n0.538854 0.909790 0.755262 O\n0.038854 0.409790 0.744738 O\n0.961146 0.909790 0.255262 O\n0.486489 0.161723 0.013979 O\n0.513511 0.661723 0.986021 O\n0.013511 0.161723 0.513979 O\n0.986489 0.661723 0.486021 O\n0.032882 0.398659 0.488651 O\n0.967118 0.898659 0.511349 O\n0.467118 0.398659 0.988651 O\n0.532882 0.898659 0.011349 O\n0.056676 0.396062 0.274119 O\n0.943324 0.896062 0.725881 O\n0.443324 0.396062 0.774119 O\n0.556676 0.896062 0.225881 O\n",
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"formula_full": "K8 Ti4 Ge4 P8 O40",
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"spacegroup": 33
},
{
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"structure_string": "Mn1 Cr2 Se3 S1\n1.0\n1.840989 6.722067 0.000000\n-1.840989 6.722067 0.000000\n0.000000 2.819586 5.669513\nMn Cr Se S\n1 2 3 1\ndirect\n0.998276 0.998276 0.985948 Mn\n0.745766 0.745766 0.239027 Cr\n0.259518 0.259518 0.761192 Cr\n0.128474 0.128474 0.200376 Se\n0.637233 0.637233 0.693946 Se\n0.369229 0.369229 0.300753 Se\n0.861505 0.861505 0.818758 S\n",
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],
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"formula_full": "Mn1 Cr2 Se3 S1",
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{
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"structure_string": "Yb1 Tl1 S2\n1.0\n6.855152 -2.045847 0.000000\n6.855152 2.045847 0.000000\n6.244591 0.000000 3.490514\nYb Tl S\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Yb\n0.500000 0.500000 0.500000 Tl\n0.742288 0.742288 0.742288 S\n0.257712 0.257712 0.257712 S\n",
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{
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"structure_string": "Yb8 Zn22\n1.0\n0.000000 0.000000 6.886696\n-6.864334 6.864334 3.443348\n-6.864334 -6.864334 3.443348\nYb Zn\n8 22\ndirect\n0.700554 0.139843 0.860157 Yb\n0.700554 0.860157 0.139843 Yb\n0.810711 0.639843 0.639843 Yb\n0.549446 0.639843 0.360157 Yb\n0.549446 0.360157 0.639843 Yb\n0.090397 0.360157 0.360157 Yb\n0.439289 0.860157 0.860157 Yb\n0.159603 0.139843 0.139843 Yb\n0.000000 0.000000 0.000000 Zn\n0.250000 0.500000 0.500000 Zn\n0.125000 0.750000 0.250000 Zn\n0.125000 0.250000 0.750000 Zn\n0.625000 0.250000 0.250000 Zn\n0.125000 0.750000 0.750000 Zn\n0.368383 0.875392 0.586286 Zn\n0.830061 0.124608 0.413714 Zn\n0.204669 0.913714 0.375392 Zn\n0.881617 0.913714 0.624608 Zn\n0.881617 0.624608 0.913714 Zn\n0.493775 0.086286 0.624608 Zn\n0.419939 0.086286 0.375392 Zn\n0.419939 0.375392 0.086286 Zn\n0.045331 0.124608 0.586286 Zn\n0.045331 0.586286 0.124608 Zn\n0.756225 0.875392 0.413714 Zn\n0.756225 0.413714 0.875392 Zn\n0.368383 0.586286 0.875392 Zn\n0.830061 0.413714 0.124608 Zn\n0.493775 0.624608 0.086286 Zn\n0.204669 0.375392 0.913714 Zn\n",
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