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{
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{
"id": "mp-27923",
"created_at": "2022-09-04T14:47:34.904713Z",
"structure_string": "Tb2 Cl2\n1.0\n9.684738 -1.885010 0.000000\n9.684738 1.885010 0.000000\n9.317845 0.000000 3.244253\nTb Cl\n2 2\ndirect\n0.215365 0.215365 0.215365 Tb\n0.784635 0.784635 0.784635 Tb\n0.391035 0.391035 0.391035 Cl\n0.608965 0.608965 0.608965 Cl\n",
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{
"id": "mp-1303877",
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"structure_string": "Li10 Mn4 Fe6 O20\n1.0\n4.045881 5.240584 -0.090953\n-6.240829 4.947647 -0.166183\n2.351581 2.539718 7.096811\nLi Mn Fe O\n10 4 6 20\ndirect\n0.996455 0.997604 0.500934 Li\n0.498552 0.498892 0.494161 Li\n0.146364 0.347434 0.412522 Li\n0.645255 0.843162 0.411467 Li\n0.851282 0.657394 0.594800 Li\n0.354832 0.161503 0.591803 Li\n0.562596 0.955089 0.771602 Li\n0.054558 0.456295 0.773978 Li\n0.442624 0.043901 0.226127 Li\n0.937904 0.544996 0.224709 Li\n0.706053 0.298798 0.691931 Mn\n0.207637 0.800107 0.692740 Mn\n0.289992 0.694102 0.309576 Mn\n0.790794 0.194680 0.308551 Mn\n0.748687 0.751819 0.004735 Fe\n0.254260 0.252579 0.003384 Fe\n0.903227 0.105421 0.891016 Fe\n0.408732 0.604243 0.890726 Fe\n0.098733 0.900049 0.111493 Fe\n0.602526 0.401594 0.106594 Fe\n0.219815 0.037905 0.863445 O\n0.715427 0.531024 0.852814 O\n0.788836 0.989666 0.150294 O\n0.273624 0.486134 0.146424 O\n0.584506 0.178581 0.929288 O\n0.096023 0.694234 0.936583 O\n0.403873 0.814718 0.069902 O\n0.929044 0.308874 0.063401 O\n0.682251 0.076597 0.526512 O\n0.178624 0.577434 0.528622 O\n0.311088 0.893814 0.448986 O\n0.814167 0.393973 0.448526 O\n0.114860 0.125444 0.241493 O\n0.601650 0.634340 0.250643 O\n0.892840 0.881688 0.763457 O\n0.384516 0.376530 0.765377 O\n0.006257 0.228973 0.662205 O\n0.506127 0.729612 0.661619 O\n0.994716 0.767666 0.338131 O\n0.500694 0.263129 0.339430 O\n",
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"formula_full": "Li10 Mn4 Fe6 O20",
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},
{
"id": "mp-23146",
"created_at": "2022-09-04T14:47:35.273843Z",
"structure_string": "Tl4 Zn4 S4 Cl4 O16\n1.0\n9.797967 0.000000 0.000000\n0.000000 7.358682 0.000000\n0.000000 0.670946 8.339172\nTl Zn S Cl O\n4 4 4 4 16\ndirect\n0.586734 0.377590 0.292334 Tl\n0.086734 0.622410 0.207666 Tl\n0.413266 0.622410 0.707666 Tl\n0.913266 0.377590 0.792334 Tl\n0.803088 0.905141 0.543338 Zn\n0.196912 0.094859 0.456662 Zn\n0.696912 0.905141 0.043338 Zn\n0.303088 0.094859 0.956662 Zn\n0.567761 0.106209 0.731888 S\n0.432239 0.893791 0.268112 S\n0.067761 0.893791 0.768112 S\n0.932239 0.106209 0.231888 S\n0.680410 0.625878 0.963154 Cl\n0.819590 0.625878 0.463154 Cl\n0.319590 0.374122 0.036846 Cl\n0.180410 0.374122 0.536846 Cl\n0.076062 0.047389 0.271018 O\n0.576062 0.952611 0.228982 O\n0.923938 0.952611 0.728982 O\n0.423938 0.047389 0.771018 O\n0.926571 0.286711 0.144857 O\n0.426571 0.713289 0.355143 O\n0.073429 0.713289 0.855143 O\n0.573429 0.286711 0.644857 O\n0.877319 0.960065 0.134289 O\n0.648725 0.111833 0.884964 O\n0.122681 0.039935 0.865711 O\n0.622681 0.960065 0.634289 O\n0.851275 0.111833 0.384964 O\n0.351275 0.888167 0.115036 O\n0.148725 0.888167 0.615036 O\n0.377319 0.039935 0.365711 O\n",
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"formula_full": "Tl4 Zn4 S4 Cl4 O16",
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"formula_anonymous": "ABCDE4",
"energy": -174.32731837,
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"spacegroup": 14
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{
"id": "mp-720230",
"created_at": "2022-09-04T14:47:35.590240Z",
"structure_string": "Ba8 Na6 Nd6 P12 O48 F4\n1.0\n9.827436 0.000000 0.000000\n-4.890357 8.545816 0.000000\n-0.012513 -0.021452 14.595824\nBa Na Nd P O F\n8 6 6 12 48 4\ndirect\n0.229903 0.252046 0.365655 Ba\n0.753465 0.981648 0.868518 Ba\n0.020950 0.770248 0.369328 Ba\n0.016292 0.765294 0.868532 Ba\n0.248417 0.021852 0.129706 Ba\n0.257135 0.023323 0.630377 Ba\n0.762524 0.746057 0.133012 Ba\n0.772242 0.755271 0.629317 Ba\n0.329250 0.662669 0.259233 Na\n0.329508 0.663467 0.759575 Na\n0.993461 0.266181 0.137677 Na\n0.990794 0.263970 0.641575 Na\n0.669481 0.329569 0.236708 Na\n0.673842 0.334184 0.736561 Na\n0.223362 0.241144 0.862384 Nd\n0.331982 0.666063 0.013164 Nd\n0.328784 0.660015 0.513548 Nd\n0.767141 0.996937 0.363784 Nd\n0.667989 0.332702 0.489871 Nd\n0.669286 0.331672 0.990034 Nd\n0.375310 0.403163 0.112434 P\n0.379221 0.410299 0.625188 P\n0.029222 0.615879 0.119886 P\n0.029757 0.615949 0.619758 P\n0.589549 0.970940 0.125847 P\n0.596007 0.975806 0.613432 P\n0.416796 0.025320 0.379449 P\n0.411374 0.038428 0.881259 P\n0.961976 0.369508 0.381803 P\n0.976118 0.376018 0.884075 P\n0.617989 0.593088 0.382289 P\n0.607314 0.582000 0.879106 P\n0.252892 0.300374 0.184550 O\n0.270298 0.315299 0.705988 O\n0.292542 0.378949 0.017076 O\n0.277420 0.376553 0.537288 O\n0.447680 0.581806 0.134916 O\n0.456502 0.590043 0.642218 O\n0.488600 0.637631 0.395569 O\n0.493344 0.646750 0.891551 O\n0.138440 0.492065 0.391181 O\n0.150630 0.506009 0.894937 O\n0.127489 0.535960 0.139582 O\n0.127688 0.535952 0.639829 O\n0.625924 0.898806 0.039713 O\n0.626246 0.912308 0.520764 O\n0.682201 0.955960 0.208084 O\n0.697776 0.962225 0.689128 O\n0.416948 0.866489 0.634020 O\n0.409875 0.866167 0.141880 O\n0.102921 0.716917 0.031592 O\n0.103925 0.717068 0.531353 O\n0.354899 0.847985 0.392256 O\n0.355832 0.862089 0.891472 O\n0.043817 0.732091 0.196180 O\n0.046622 0.733838 0.695515 O\n0.943038 0.250593 0.304646 O\n0.980896 0.261948 0.811325 O\n0.634600 0.143529 0.111549 O\n0.631924 0.147401 0.608249 O\n0.889936 0.267419 0.469508 O\n0.900532 0.281187 0.973242 O\n0.597594 0.116440 0.361845 O\n0.588507 0.134968 0.859051 O\n0.323969 0.047888 0.301575 O\n0.309076 0.059450 0.807071 O\n0.392153 0.104085 0.466377 O\n0.386406 0.112813 0.969439 O\n0.863234 0.449449 0.361002 O\n0.870848 0.446222 0.855676 O\n0.851900 0.498584 0.107619 O\n0.853279 0.497792 0.607158 O\n0.507611 0.360302 0.109887 O\n0.503976 0.358628 0.612929 O\n0.548280 0.418998 0.354218 O\n0.517364 0.401761 0.861226 O\n0.715917 0.612290 0.470324 O\n0.710237 0.606709 0.966504 O\n0.733216 0.711605 0.310863 O\n0.722435 0.674768 0.801270 O\n0.983962 0.993277 0.261148 F\n0.018901 0.007998 0.760458 F\n0.964382 0.991794 0.455501 F\n0.038877 0.032057 0.955010 F\n",
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"elements": [
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"volume": 1225.8077982653724,
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"formula_full": "Ba8 Na6 Nd6 P12 O48 F4",
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{
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"structure_string": "Sm1 Ag1 O2\n1.0\n6.349918 -1.829643 0.000000\n6.349918 1.829643 0.000000\n5.822731 0.000000 3.124876\nSm Ag O\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Sm\n0.000000 0.000000 0.000000 Ag\n0.110762 0.110762 0.110762 O\n0.889238 0.889238 0.889238 O\n",
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{
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"structure_string": "Ti6 Al16 Ni7\n1.0\n0.000000 5.901236 5.901236\n5.901236 0.000000 5.901236\n5.901236 5.901236 0.000000\nTi Al Ni\n6 16 7\ndirect\n0.182394 0.817606 0.817606 Ti\n0.817606 0.182394 0.182394 Ti\n0.817606 0.182394 0.817606 Ti\n0.817606 0.817606 0.182394 Ti\n0.182394 0.817606 0.182394 Ti\n0.182394 0.182394 0.817606 Ti\n0.837926 0.837926 0.837926 Al\n0.837926 0.837926 0.486221 Al\n0.486221 0.837926 0.837926 Al\n0.837926 0.486221 0.837926 Al\n0.162074 0.162074 0.162074 Al\n0.162074 0.162074 0.513779 Al\n0.162074 0.513779 0.162074 Al\n0.513779 0.162074 0.162074 Al\n0.619065 0.619065 0.619065 Al\n0.619065 0.619065 0.142806 Al\n0.142806 0.619065 0.619065 Al\n0.619065 0.142806 0.619065 Al\n0.380935 0.380935 0.380935 Al\n0.380935 0.380935 0.857194 Al\n0.380935 0.857194 0.380935 Al\n0.857194 0.380935 0.380935 Al\n0.000000 0.500000 0.500000 Ni\n0.500000 0.000000 0.000000 Ni\n0.500000 0.000000 0.500000 Ni\n0.500000 0.500000 0.000000 Ni\n0.000000 0.500000 0.000000 Ni\n0.000000 0.000000 0.500000 Ni\n0.500000 0.500000 0.500000 Ni\n",
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{
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"structure_string": "Mn1 Al2 Te4\n1.0\n-2.994488 2.994488 6.303365\n2.994488 -2.994488 6.303365\n2.994488 2.994488 -6.303365\nMn Al Te\n1 2 4\ndirect\n0.000000 0.000000 0.000000 Mn\n0.250000 0.750000 0.500000 Al\n0.750000 0.250000 0.500000 Al\n0.388831 0.854975 0.000000 Te\n0.854975 0.388831 0.000000 Te\n0.145025 0.145025 0.533856 Te\n0.611169 0.611169 0.466144 Te\n",
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{
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"structure_string": "Lu22 Ge20\n1.0\n-5.355455 5.355455 8.007445\n5.355455 -5.355455 8.007445\n5.355455 5.355455 -8.007445\nLu Ge\n22 20\ndirect\n0.810114 0.062735 0.252620 Lu\n0.810114 0.557494 0.747380 Lu\n0.062735 0.810114 0.252620 Lu\n0.557494 0.810114 0.747380 Lu\n0.189886 0.937265 0.747380 Lu\n0.189886 0.442506 0.252620 Lu\n0.937265 0.189886 0.747380 Lu\n0.442506 0.189886 0.252620 Lu\n0.176905 0.176905 0.353809 Lu\n0.823095 0.823095 0.646191 Lu\n0.176905 0.823095 0.000000 Lu\n0.823095 0.176905 0.000000 Lu\n0.660455 0.660455 0.000000 Lu\n0.339545 0.339545 0.000000 Lu\n0.602831 0.927199 0.324368 Lu\n0.602831 0.278462 0.675632 Lu\n0.927199 0.602831 0.324368 Lu\n0.278462 0.602831 0.675632 Lu\n0.397169 0.072801 0.675632 Lu\n0.397169 0.721538 0.324368 Lu\n0.072801 0.397169 0.675632 Lu\n0.721538 0.397169 0.324368 Lu\n0.359397 0.000000 0.359397 Ge\n0.640603 0.000000 0.640603 Ge\n0.000000 0.640603 0.640603 Ge\n0.000000 0.359397 0.359397 Ge\n0.884176 0.884176 0.000000 Ge\n0.115824 0.115824 0.000000 Ge\n0.378829 0.378829 0.757658 Ge\n0.621171 0.621171 0.242342 Ge\n0.378829 0.621171 0.000000 Ge\n0.621171 0.378829 0.000000 Ge\n0.750000 0.250000 0.500000 Ge\n0.250000 0.750000 0.500000 Ge\n0.889776 0.889776 0.419363 Ge\n0.470414 0.470414 0.580637 Ge\n0.889776 0.470414 0.000000 Ge\n0.470414 0.889776 0.000000 Ge\n0.110224 0.110224 0.580637 Ge\n0.529586 0.529586 0.419363 Ge\n0.110224 0.529586 0.000000 Ge\n0.529586 0.110224 0.000000 Ge\n",
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"formula_full": "Lu22 Ge20",
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{
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{
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{
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}