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{
"id": "mp-1026400",
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{
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"structure_string": "K2 Li6 Zr4 Si24 O60\n1.0\n5.127762 -8.881545 0.000000\n5.127762 8.881545 0.000000\n0.000000 0.000000 14.571175\nK Li Zr Si O\n2 6 4 24 60\ndirect\n0.000000 0.000000 0.750000 K\n0.000000 0.000000 0.250000 K\n0.000000 0.500000 0.250000 Li\n0.500000 0.500000 0.750000 Li\n0.500000 0.000000 0.750000 Li\n0.000000 0.500000 0.750000 Li\n0.500000 0.500000 0.250000 Li\n0.500000 0.000000 0.250000 Li\n0.666667 0.333333 0.750000 Zr\n0.333333 0.666667 0.750000 Zr\n0.666667 0.333333 0.250000 Zr\n0.333333 0.666667 0.250000 Zr\n0.887383 0.239071 0.608364 Si\n0.760929 0.648312 0.608364 Si\n0.351688 0.112617 0.608364 Si\n0.648312 0.887383 0.608364 Si\n0.112617 0.351688 0.891636 Si\n0.112617 0.760929 0.608364 Si\n0.239071 0.351688 0.608364 Si\n0.760929 0.112617 0.891636 Si\n0.351688 0.239071 0.891636 Si\n0.648312 0.760929 0.891636 Si\n0.239071 0.887383 0.891636 Si\n0.887383 0.648312 0.891636 Si\n0.112617 0.760929 0.391636 Si\n0.239071 0.351688 0.391636 Si\n0.648312 0.887383 0.391636 Si\n0.112617 0.351688 0.108364 Si\n0.887383 0.648312 0.108364 Si\n0.887383 0.239071 0.391636 Si\n0.760929 0.648312 0.391636 Si\n0.239071 0.887383 0.108364 Si\n0.648312 0.760929 0.108364 Si\n0.351688 0.239071 0.108364 Si\n0.760929 0.112617 0.108364 Si\n0.351688 0.112617 0.391636 Si\n0.217595 0.276919 0.132331 O\n0.659614 0.156382 0.827920 O\n0.496768 0.340386 0.827920 O\n0.503232 0.659614 0.827920 O\n0.340386 0.843618 0.827920 O\n0.843618 0.503232 0.827920 O\n0.156382 0.659614 0.327920 O\n0.340386 0.496768 0.327920 O\n0.503232 0.843618 0.327920 O\n0.496768 0.156382 0.327920 O\n0.843618 0.503232 0.172080 O\n0.843618 0.340386 0.327920 O\n0.659614 0.503232 0.327920 O\n0.340386 0.843618 0.172080 O\n0.503232 0.659614 0.172080 O\n0.496768 0.340386 0.172080 O\n0.659614 0.156382 0.172080 O\n0.059325 0.276919 0.632331 O\n0.782405 0.059325 0.632331 O\n0.940675 0.723081 0.632331 O\n0.276919 0.217595 0.632331 O\n0.723081 0.782405 0.632331 O\n0.217595 0.276919 0.867669 O\n0.217595 0.940675 0.632331 O\n0.843618 0.340386 0.672080 O\n0.156382 0.659614 0.672080 O\n0.156382 0.496768 0.827920 O\n0.503232 0.843618 0.672080 O\n0.496768 0.156382 0.672080 O\n0.659614 0.503232 0.672080 O\n0.126826 0.395676 0.000000 O\n0.731150 0.126826 0.000000 O\n0.395676 0.268850 0.000000 O\n0.604324 0.731150 0.000000 O\n0.268850 0.873174 0.000000 O\n0.731150 0.604324 0.500000 O\n0.873174 0.268850 0.500000 O\n0.873174 0.604324 0.000000 O\n0.395676 0.126826 0.500000 O\n0.604324 0.873174 0.500000 O\n0.268850 0.395676 0.500000 O\n0.126826 0.731150 0.500000 O\n0.340386 0.496768 0.672080 O\n0.940675 0.217595 0.132331 O\n0.276919 0.059325 0.132331 O\n0.723081 0.940675 0.132331 O\n0.059325 0.782405 0.132331 O\n0.940675 0.723081 0.367669 O\n0.782405 0.059325 0.367669 O\n0.782405 0.723081 0.132331 O\n0.276919 0.217595 0.367669 O\n0.723081 0.782405 0.367669 O\n0.059325 0.276919 0.367669 O\n0.217595 0.940675 0.367669 O\n0.782405 0.723081 0.867669 O\n0.059325 0.782405 0.867669 O\n0.723081 0.940675 0.867669 O\n0.276919 0.059325 0.867669 O\n0.940675 0.217595 0.867669 O\n0.156382 0.496768 0.172080 O\n",
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"volume_molar": 8.325697343446247,
"formula_full": "K2 Li6 Zr4 Si24 O60",
"formula_reduced": "KLi3Zr2(Si2O5)6",
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"energy": -788.1050299200001,
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"updated_at": "2021-11-28T01:39:22.267000Z",
"spacegroup": 192
},
{
"id": "mp-9672",
"created_at": "2022-09-04T14:39:43.387477Z",
"structure_string": "K4 Ni2 P4\n1.0\n3.210581 -6.913585 0.000000\n3.210581 6.913585 0.000000\n0.000000 0.000000 5.611457\nK Ni P\n4 2 4\ndirect\n0.583358 0.416642 0.750000 K\n0.213133 0.786867 0.750000 K\n0.416642 0.583358 0.250000 K\n0.786867 0.213133 0.250000 K\n0.000000 0.000000 0.000000 Ni\n0.000000 0.000000 0.500000 Ni\n0.069728 0.270434 0.750000 P\n0.270434 0.069728 0.250000 P\n0.930272 0.729566 0.250000 P\n0.729566 0.930272 0.750000 P\n",
"nsites": 10,
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"elements": [
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"chemical_system": "K-Ni-P",
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"formula_anonymous": "AB2C2",
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{
"id": "mp-1177646",
"created_at": "2022-09-04T14:40:24.703957Z",
"structure_string": "Li6 Mn4 P4 C4 O28\n1.0\n8.204131 0.000000 0.000000\n-1.985945 7.994144 0.000000\n-2.703790 -3.630420 8.417706\nLi Mn P C O\n6 4 4 4 28\ndirect\n0.220149 0.271002 0.264488 Li\n0.490807 0.984400 0.243003 Li\n0.729742 0.723000 0.224448 Li\n0.467769 0.036391 0.727262 Li\n0.778999 0.776984 0.766191 Li\n0.028129 0.519237 0.779372 Li\n0.693875 0.438395 0.337888 Mn\n0.183747 0.930886 0.336610 Mn\n0.817619 0.068304 0.666542 Mn\n0.308258 0.554847 0.657980 Mn\n0.940697 0.202109 0.419338 P\n0.461089 0.698569 0.426703 P\n0.055222 0.795196 0.579100 P\n0.544206 0.303465 0.573129 P\n0.513924 0.253715 0.057165 C\n0.004299 0.764380 0.052659 C\n0.997113 0.243773 0.948251 C\n0.481345 0.734043 0.942573 C\n0.165092 0.896317 0.117618 O\n0.653032 0.406987 0.113513 O\n0.100121 0.323037 0.089515 O\n0.475413 0.223905 0.176288 O\n0.571407 0.823159 0.088872 O\n0.946096 0.734375 0.159736 O\n0.041935 0.116706 0.324913 O\n0.556632 0.601030 0.326809 O\n0.370357 0.793610 0.330949 O\n0.823331 0.275831 0.314286 O\n0.402088 0.163309 0.407250 O\n0.323979 0.552547 0.454001 O\n0.811705 0.059183 0.453983 O\n0.911018 0.653374 0.413911 O\n0.075390 0.356356 0.582522 O\n0.196514 0.927054 0.544819 O\n0.688919 0.440418 0.544244 O\n0.600035 0.837767 0.594615 O\n0.158717 0.705981 0.678195 O\n0.455660 0.408699 0.673585 O\n0.631145 0.207767 0.670775 O\n0.967185 0.892567 0.680828 O\n0.015083 0.298872 0.834748 O\n0.431628 0.148025 0.916565 O\n0.528544 0.768748 0.830591 O\n0.920775 0.678653 0.905052 O\n0.854963 0.089481 0.887127 O\n0.330060 0.593726 0.881983 O\n",
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"formula_full": "Li6 Mn4 P4 C4 O28",
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{
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"created_at": "2022-09-04T14:46:57.237670Z",
"structure_string": "K6 Cr6 As3 H3 O30\n1.0\n3.922073 -6.793230 0.000000\n3.922073 6.793230 0.000000\n0.000000 0.000000 14.745529\nK Cr As H O\n6 6 3 3 30\ndirect\n0.020701 0.566748 0.679960 K\n0.546047 0.979299 0.013293 K\n0.433252 0.453953 0.346626 K\n0.396530 0.390783 0.852248 K\n0.994252 0.603470 0.185581 K\n0.609217 0.005748 0.518915 K\n0.579876 0.997365 0.763828 Cr\n0.417488 0.420124 0.097162 Cr\n0.002635 0.582512 0.430495 Cr\n0.994854 0.571330 0.940428 Cr\n0.576476 0.005146 0.273761 Cr\n0.428670 0.423524 0.607095 Cr\n0.896011 0.875528 0.835537 As\n0.979518 0.103989 0.168870 As\n0.124472 0.020482 0.502203 As\n0.963325 0.965626 0.643893 H\n0.002301 0.036675 0.977226 H\n0.034374 0.997699 0.310559 H\n0.414112 0.856795 0.689981 O\n0.442684 0.585888 0.023314 O\n0.143205 0.557316 0.356648 O\n0.490300 0.090849 0.835075 O\n0.600549 0.509700 0.168409 O\n0.909151 0.399451 0.501742 O\n0.767460 0.168811 0.710275 O\n0.401352 0.232540 0.043608 O\n0.831189 0.598648 0.376941 O\n0.660380 0.849767 0.831397 O\n0.189387 0.339620 0.164730 O\n0.150233 0.810613 0.498064 O\n0.008973 0.913777 0.735798 O\n0.904804 0.991027 0.069131 O\n0.086223 0.095196 0.402464 O\n0.046579 0.063456 0.909672 O\n0.016877 0.953421 0.243005 O\n0.936544 0.983123 0.576339 O\n0.832702 0.644912 0.881415 O\n0.812210 0.167298 0.214748 O\n0.355088 0.187790 0.548082 O\n0.855877 0.374336 0.999159 O\n0.518459 0.144123 0.332492 O\n0.625664 0.481541 0.665826 O\n0.123047 0.532079 0.864966 O\n0.409032 0.876953 0.198299 O\n0.467921 0.590968 0.531633 O\n0.139580 0.747932 0.008498 O\n0.608353 0.860420 0.341831 O\n0.252068 0.391647 0.675165 O\n",
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"formula_full": "K6 Cr6 As3 H3 O30",
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"updated_at": "2021-11-28T01:37:49.649000Z",
"spacegroup": 145
},
{
"id": "mp-772312",
"created_at": "2022-09-04T14:39:22.095372Z",
"structure_string": "Li8 Fe8 Si24 O60\n1.0\n7.363376 -8.848164 0.000000\n7.363376 8.848164 0.000000\n0.000000 0.000000 10.270039\nLi Fe Si O\n8 8 24 60\ndirect\n0.991997 0.508003 0.250000 Li\n0.508003 0.991997 0.750000 Li\n0.394537 0.605463 0.745995 Li\n0.894537 0.105463 0.754005 Li\n0.105463 0.894537 0.245995 Li\n0.605463 0.394537 0.254005 Li\n0.491997 0.008003 0.250000 Li\n0.008003 0.491997 0.750000 Li\n0.247235 0.247235 0.000000 Fe\n0.337311 0.162689 0.250000 Fe\n0.162689 0.337311 0.750000 Fe\n0.252765 0.252765 0.500000 Fe\n0.747235 0.747235 0.500000 Fe\n0.662689 0.837311 0.750000 Fe\n0.837311 0.662689 0.250000 Fe\n0.752765 0.752765 0.000000 Fe\n0.033147 0.180854 0.189101 Si\n0.180854 0.033147 0.810899 Si\n0.582606 0.199961 0.455233 Si\n0.699961 0.082606 0.955233 Si\n0.199961 0.582606 0.544767 Si\n0.082606 0.699961 0.044767 Si\n0.466853 0.319146 0.689101 Si\n0.319146 0.466853 0.310899 Si\n0.261952 0.525401 0.013519 Si\n0.025401 0.761952 0.513519 Si\n0.761952 0.025401 0.486481 Si\n0.525401 0.261952 0.986481 Si\n0.238048 0.974599 0.513519 Si\n0.474599 0.738048 0.013519 Si\n0.974599 0.238048 0.486481 Si\n0.738048 0.474599 0.986481 Si\n0.533147 0.680854 0.310899 Si\n0.680854 0.533147 0.689101 Si\n0.800039 0.417394 0.455233 Si\n0.417394 0.800039 0.544767 Si\n0.300039 0.917394 0.044767 Si\n0.917394 0.300039 0.955233 Si\n0.819146 0.966853 0.189101 Si\n0.966853 0.819146 0.810899 Si\n0.236135 0.007896 0.668623 O\n0.007896 0.236135 0.331377 O\n0.167276 0.167108 0.161365 O\n0.167108 0.167276 0.838635 O\n0.250069 0.090706 0.425558 O\n0.090706 0.250069 0.574442 O\n0.409294 0.249931 0.074442 O\n0.249931 0.409294 0.925558 O\n0.332724 0.332892 0.661365 O\n0.332892 0.332724 0.338635 O\n0.508315 0.160507 0.326395 O\n0.008315 0.660507 0.173605 O\n0.660507 0.008315 0.826395 O\n0.160507 0.508315 0.673605 O\n0.727170 0.005262 0.082082 O\n0.505262 0.227170 0.582082 O\n0.227170 0.505262 0.417918 O\n0.005262 0.727170 0.917918 O\n0.598023 0.153698 0.008506 O\n0.653698 0.098023 0.508506 O\n0.098023 0.653698 0.491494 O\n0.153698 0.598023 0.991494 O\n0.263865 0.492104 0.168623 O\n0.492104 0.263865 0.831377 O\n0.048066 0.951934 0.822137 O\n0.385282 0.614718 0.965655 O\n0.824529 0.175471 0.917008 O\n0.675471 0.324529 0.417008 O\n0.951934 0.048066 0.177863 O\n0.548066 0.451934 0.677863 O\n0.885282 0.114718 0.534345 O\n0.614718 0.385282 0.034345 O\n0.175471 0.824529 0.082992 O\n0.451934 0.548066 0.322137 O\n0.114718 0.885282 0.465655 O\n0.324529 0.675471 0.582992 O\n0.507896 0.736135 0.168623 O\n0.736135 0.507896 0.831377 O\n0.846302 0.401977 0.008506 O\n0.401977 0.846302 0.991494 O\n0.346302 0.901977 0.491494 O\n0.901977 0.346302 0.508506 O\n0.272830 0.994738 0.917918 O\n0.994738 0.272830 0.082082 O\n0.494738 0.772830 0.417918 O\n0.772830 0.494738 0.582082 O\n0.491685 0.839493 0.673605 O\n0.839493 0.491685 0.326395 O\n0.991685 0.339493 0.826395 O\n0.339493 0.991685 0.173605 O\n0.667276 0.667108 0.338635 O\n0.667108 0.667276 0.661365 O\n0.750069 0.590706 0.074442 O\n0.590706 0.750069 0.925558 O\n0.909294 0.749931 0.425558 O\n0.749931 0.909294 0.574442 O\n0.832892 0.832724 0.161365 O\n0.832724 0.832892 0.838635 O\n0.763865 0.992104 0.331377 O\n0.992104 0.763865 0.668623 O\n",
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"band_gap": 2.6478,
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"is_magnetic": false,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:35:56.621000Z",
"spacegroup": 176
}
]
}