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{
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"results": [
{
"id": "mp-541468",
"created_at": "2022-09-04T14:39:07.772571Z",
"structure_string": "Mn4 P8 Pb4 O28\n1.0\n8.585113 0.000000 0.000000\n0.000000 5.489513 0.000000\n0.000000 5.443594 13.096152\nMn P Pb O\n4 8 4 28\ndirect\n0.850720 0.723450 0.603002 Mn\n0.350720 0.276550 0.896998 Mn\n0.149280 0.276550 0.396998 Mn\n0.649280 0.723450 0.103002 Mn\n0.794435 0.335597 0.478995 P\n0.294435 0.664403 0.021005 P\n0.205565 0.664403 0.521005 P\n0.705565 0.335597 0.978995 P\n0.537845 0.423162 0.332032 P\n0.037845 0.576838 0.167968 P\n0.462155 0.576838 0.667968 P\n0.962155 0.423162 0.832032 P\n0.677748 0.022056 0.774686 Pb\n0.177748 0.977944 0.725314 Pb\n0.322252 0.977944 0.225314 Pb\n0.822252 0.022056 0.274686 Pb\n0.828204 0.614722 0.473679 O\n0.328204 0.385278 0.026321 O\n0.171796 0.385278 0.526321 O\n0.671796 0.614722 0.973679 O\n0.800666 0.119704 0.587180 O\n0.300666 0.880296 0.912820 O\n0.199334 0.880296 0.412820 O\n0.699334 0.119704 0.087180 O\n0.896556 0.261300 0.404404 O\n0.396556 0.738700 0.095596 O\n0.103444 0.738700 0.595596 O\n0.603444 0.261300 0.904404 O\n0.614010 0.329324 0.444664 O\n0.114010 0.670676 0.055336 O\n0.385990 0.670676 0.555336 O\n0.885990 0.329324 0.944664 O\n0.365663 0.472882 0.345376 O\n0.865663 0.527118 0.154624 O\n0.634337 0.527118 0.654624 O\n0.134337 0.472882 0.845376 O\n0.616751 0.684092 0.263274 O\n0.116751 0.315908 0.236726 O\n0.383249 0.315908 0.736726 O\n0.883249 0.684092 0.763274 O\n0.565070 0.204015 0.291723 O\n0.065070 0.795985 0.208277 O\n0.434930 0.795985 0.708277 O\n0.934930 0.204015 0.791723 O\n",
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"volume_molar": 8.44737485766572,
"formula_full": "Mn4 P8 Pb4 O28",
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"spacegroup": 14
},
{
"id": "mp-1226077",
"created_at": "2022-09-04T14:39:07.768843Z",
"structure_string": "Co1 Au4\n1.0\n11.696168 -1.452774 0.000000\n11.696168 1.452774 0.000000\n11.515720 0.000000 2.509800\nCo Au\n1 4\ndirect\n0.000000 0.000000 0.000000 Co\n0.606668 0.606668 0.606668 Au\n0.202283 0.202283 0.202283 Au\n0.797717 0.797717 0.797717 Au\n0.393332 0.393332 0.393332 Au\n",
"nsites": 5,
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"elements": [
"Co",
"Au"
],
"chemical_system": "Au-Co",
"density": 16.48613714694845,
"density_atomic": 0.05862181184682039,
"volume": 85.29248487005263,
"volume_molar": 10.272866993152547,
"formula_full": "Co1 Au4",
"formula_reduced": "CoAu4",
"formula_anonymous": "AB4",
"energy": -19.44592114,
"energy_per_atom": -3.889184228,
"energy_above_hull": null,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:34:39.567000Z",
"spacegroup": 166
},
{
"id": "mp-1103",
"created_at": "2022-09-04T14:39:07.768781Z",
"structure_string": "Lu1 Si2\n1.0\n2.044668 -3.541469 0.000000\n2.044668 3.541469 0.000000\n0.000000 0.000000 3.796218\nLu Si\n1 2\ndirect\n0.000000 0.000000 0.000000 Lu\n0.666667 0.333333 0.500000 Si\n0.333333 0.666667 0.500000 Si\n",
"nsites": 3,
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"elements": [
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],
"chemical_system": "Lu-Si",
"density": 6.981247968454611,
"density_atomic": 0.054567476521852586,
"volume": 54.97780346867594,
"volume_molar": 11.03613570546609,
"formula_full": "Lu1 Si2",
"formula_reduced": "LuSi2",
"formula_anonymous": "AB2",
"energy": -16.51573655,
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"updated_at": "2021-11-28T01:34:36.369000Z",
"spacegroup": 191
},
{
"id": "mp-760849",
"created_at": "2022-09-04T14:39:07.765151Z",
"structure_string": "Na9 Ni11 O20\n1.0\n7.049006 0.000000 0.000000\n-0.210572 7.766481 0.000000\n-0.206621 -3.376143 7.304156\nNa Ni O\n9 11 20\ndirect\n0.404464 0.602094 0.898458 Na\n0.901077 0.598592 0.399283 Na\n0.595536 0.397906 0.101542 Na\n0.797438 0.198643 0.296985 Na\n0.098923 0.401408 0.600717 Na\n0.500000 0.000000 0.000000 Na\n0.300281 0.201019 0.802728 Na\n0.699719 0.798981 0.197272 Na\n0.202562 0.801357 0.703015 Na\n0.000000 0.500000 0.000000 Ni\n0.500000 0.500000 0.500000 Ni\n0.707393 0.294865 0.697939 Ni\n0.195277 0.299627 0.202087 Ni\n0.906375 0.095767 0.891533 Ni\n0.393070 0.100888 0.400529 Ni\n0.093625 0.904233 0.108467 Ni\n0.606930 0.899112 0.599471 Ni\n0.000000 0.000000 0.500000 Ni\n0.804723 0.700373 0.797913 Ni\n0.292607 0.705135 0.302061 Ni\n0.577818 0.660160 0.383474 O\n0.075711 0.664574 0.888015 O\n0.736355 0.523108 0.925441 O\n0.263645 0.476892 0.074559 O\n0.223232 0.547956 0.423229 O\n0.776768 0.452044 0.576771 O\n0.621635 0.137933 0.814006 O\n0.469630 0.258795 0.279290 O\n0.422182 0.339840 0.616526 O\n0.924289 0.335426 0.111985 O\n0.107236 0.129193 0.334987 O\n0.986234 0.232565 0.754703 O\n0.694637 0.054815 0.479607 O\n0.180053 0.052439 0.983258 O\n0.378365 0.862067 0.185994 O\n0.305363 0.945185 0.520393 O\n0.819947 0.947561 0.016742 O\n0.892764 0.870807 0.665013 O\n0.013766 0.767435 0.245297 O\n0.530370 0.741205 0.720710 O\n",
"nsites": 40,
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"elements": [
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"O"
],
"chemical_system": "Na-Ni-O",
"density": 4.8690965161197415,
"density_atomic": 0.10003173162032789,
"volume": 399.8731137817415,
"volume_molar": 6.020230443332858,
"formula_full": "Na9 Ni11 O20",
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"formula_anonymous": "A9B11C20",
"energy": -226.78282304,
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"updated_at": "2021-11-28T01:34:40.077000Z",
"spacegroup": 2
},
{
"id": "mp-1221437",
"created_at": "2022-09-04T14:39:07.763816Z",
"structure_string": "Na1 Nb6 Te8\n1.0\n5.373513 -9.307197 0.000000\n5.373513 9.307197 0.000000\n0.000000 0.000000 3.706173\nNa Nb Te\n1 6 8\ndirect\n0.000000 0.000000 0.500000 Na\n0.510603 0.898685 0.250936 Nb\n0.388082 0.489397 0.250936 Nb\n0.101315 0.611918 0.250936 Nb\n0.489397 0.101315 0.749064 Nb\n0.611918 0.510603 0.749064 Nb\n0.898685 0.388082 0.749064 Nb\n0.667255 0.728717 0.248196 Te\n0.061462 0.332745 0.248196 Te\n0.271283 0.938538 0.248196 Te\n0.332745 0.271283 0.751804 Te\n0.938538 0.667255 0.751804 Te\n0.728717 0.061462 0.751804 Te\n0.666667 0.333333 0.249673 Te\n0.333333 0.666667 0.750327 Te\n",
"nsites": 15,
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"elements": [
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"Nb",
"Te"
],
"chemical_system": "Na-Nb-Te",
"density": 7.172480774216394,
"density_atomic": 0.04046302666419749,
"volume": 370.70879854057745,
"volume_molar": 14.883070438545602,
"formula_full": "Na1 Nb6 Te8",
"formula_reduced": "Na(Nb3Te4)2",
"formula_anonymous": "AB6C8",
"energy": -97.52479925,
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},
{
"id": "mp-1177905",
"created_at": "2022-09-04T14:39:07.760975Z",
"structure_string": "Li16 Mn8 P16 O56\n1.0\n5.163257 -8.943023 0.000000\n5.163257 8.943023 0.000000\n0.000000 0.000000 13.647264\nLi Mn P O\n16 8 16 56\ndirect\n0.164117 0.831783 0.171312 Li\n0.167426 0.834275 0.673959 Li\n0.001336 0.499092 0.378379 Li\n0.666667 0.333333 0.678060 Li\n0.666667 0.333333 0.255433 Li\n0.832057 0.167844 0.880494 Li\n0.497756 0.998664 0.378379 Li\n0.168217 0.332334 0.171312 Li\n0.165725 0.333150 0.673959 Li\n0.333333 0.666667 0.878763 Li\n0.667666 0.835883 0.171312 Li\n0.000000 0.000000 0.379439 Li\n0.666850 0.832574 0.673959 Li\n0.832156 0.664213 0.880494 Li\n0.500908 0.502244 0.378379 Li\n0.335787 0.167943 0.880494 Li\n0.166073 0.833337 0.981405 Mn\n0.166187 0.832112 0.482853 Mn\n0.666667 0.333333 0.995489 Mn\n0.666667 0.333333 0.487265 Mn\n0.166663 0.332736 0.981405 Mn\n0.167888 0.334075 0.482853 Mn\n0.667264 0.833927 0.981405 Mn\n0.665925 0.833813 0.482853 Mn\n0.999547 0.499412 0.857820 P\n0.000268 0.500242 0.622584 P\n0.835462 0.166604 0.118838 P\n0.499864 0.000453 0.857820 P\n0.499974 0.999732 0.622584 P\n0.830931 0.166366 0.354040 P\n0.333333 0.666667 0.121779 P\n0.333333 0.666667 0.357131 P\n0.000000 0.000000 0.856925 P\n0.000000 0.000000 0.621836 P\n0.833396 0.668858 0.118838 P\n0.500588 0.500136 0.857820 P\n0.499758 0.500026 0.622584 P\n0.833634 0.664566 0.354040 P\n0.331142 0.164538 0.118838 P\n0.335434 0.169069 0.354040 P\n0.119072 0.658670 0.593905 O\n0.139764 0.646378 0.887532 O\n0.852727 0.491224 0.887550 O\n0.841124 0.460873 0.594615 O\n0.001175 0.499797 0.740783 O\n0.818640 0.307299 0.377548 O\n0.803119 0.289814 0.092440 O\n0.038440 0.380751 0.592809 O\n0.008187 0.360075 0.886986 O\n0.619749 0.158876 0.594615 O\n0.638497 0.147273 0.887550 O\n0.351889 0.991813 0.886986 O\n0.342311 0.961560 0.592809 O\n0.830591 0.159973 0.238905 O\n0.498622 0.998825 0.740783 O\n0.993870 0.200858 0.094118 O\n0.977709 0.177030 0.387984 O\n0.692253 0.021559 0.387916 O\n0.713821 0.009126 0.090431 O\n0.325499 0.805805 0.387974 O\n0.294024 0.785938 0.094086 O\n0.539597 0.880928 0.593905 O\n0.506615 0.860236 0.887532 O\n0.118846 0.158595 0.593229 O\n0.140579 0.146017 0.886827 O\n0.853983 0.994562 0.886827 O\n0.841405 0.960252 0.593229 O\n0.333333 0.666667 0.241276 O\n0.000000 0.000000 0.740242 O\n0.491914 0.705976 0.094086 O\n0.480305 0.674501 0.387974 O\n0.194195 0.519695 0.387974 O\n0.214062 0.508086 0.094086 O\n0.822970 0.800679 0.387984 O\n0.799142 0.793013 0.094118 O\n0.039748 0.881154 0.593229 O\n0.005438 0.859421 0.886827 O\n0.619249 0.657689 0.592809 O\n0.639925 0.648111 0.886986 O\n0.353622 0.493385 0.887532 O\n0.341330 0.460403 0.593905 O\n0.840027 0.670619 0.238905 O\n0.500203 0.501378 0.740783 O\n0.990874 0.704695 0.090431 O\n0.978441 0.670694 0.387916 O\n0.692701 0.511341 0.377548 O\n0.710186 0.513305 0.092440 O\n0.329306 0.307747 0.387916 O\n0.295305 0.286179 0.090431 O\n0.539127 0.380251 0.594615 O\n0.508776 0.361503 0.887550 O\n0.329381 0.169409 0.238905 O\n0.486695 0.196881 0.092440 O\n0.488659 0.181360 0.377548 O\n0.199321 0.022291 0.387984 O\n0.206987 0.006130 0.094118 O\n",
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"volume": 1260.3282724013186,
"volume_molar": 7.906119021050378,
"formula_full": "Li16 Mn8 P16 O56",
"formula_reduced": "Li2MnP2O7",
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"energy": -717.1167491900001,
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"updated_at": "2021-11-28T01:34:31.685000Z",
"spacegroup": 143
},
{
"id": "mp-1222582",
"created_at": "2022-09-04T14:39:07.759322Z",
"structure_string": "Li16 Ge4 S16\n1.0\n6.458610 0.000000 0.000000\n0.000000 7.868558 0.000000\n0.000000 0.000000 13.441153\nLi Ge S\n16 4 16\ndirect\n0.831024 0.003647 0.656111 Li\n0.645942 0.507037 0.158114 Li\n0.168976 0.503647 0.343889 Li\n0.354058 0.007037 0.841886 Li\n0.145942 0.007037 0.341886 Li\n0.331024 0.503647 0.843889 Li\n0.854058 0.507037 0.658114 Li\n0.668976 0.003647 0.156111 Li\n0.649632 0.747078 0.932782 Li\n0.850368 0.747078 0.432782 Li\n0.350368 0.247078 0.067218 Li\n0.149632 0.247078 0.567218 Li\n0.512784 0.289296 0.702172 Li\n0.487216 0.789296 0.297828 Li\n0.012784 0.789296 0.797828 Li\n0.987216 0.289296 0.202172 Li\n0.849277 0.250334 0.910130 Ge\n0.650723 0.250334 0.410130 Ge\n0.150723 0.750334 0.089870 Ge\n0.349277 0.750334 0.589870 Ge\n0.715597 0.475701 0.827589 S\n0.772032 0.016650 0.330909 S\n0.284403 0.975701 0.172411 S\n0.227968 0.516650 0.669091 S\n0.272032 0.516650 0.169091 S\n0.215597 0.975701 0.672411 S\n0.727968 0.016650 0.830909 S\n0.784403 0.475701 0.327589 S\n0.692450 0.751644 0.593183 S\n0.807550 0.751644 0.093183 S\n0.307550 0.251644 0.406817 S\n0.192450 0.251644 0.906817 S\n0.766588 0.255615 0.567277 S\n0.733412 0.255615 0.067277 S\n0.233412 0.755615 0.432723 S\n0.266588 0.755615 0.932723 S\n",
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"formula_full": "Li16 Ge4 S16",
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"spacegroup": 33
},
{
"id": "mp-1035597",
"created_at": "2022-09-04T14:39:07.755654Z",
"structure_string": "Mg14 Cr1 Fe1 O16\n1.0\n8.520667 0.000000 0.000000\n0.000000 8.520667 0.000000\n0.000000 0.000000 4.308859\nMg Cr Fe O\n14 1 1 16\ndirect\n0.000000 0.500000 0.000000 Mg\n0.500000 0.000000 0.000000 Mg\n0.000000 0.248281 0.500000 Mg\n0.000000 0.751719 0.500000 Mg\n0.500000 0.248897 0.500000 Mg\n0.500000 0.751103 0.500000 Mg\n0.248281 0.000000 0.500000 Mg\n0.248897 0.500000 0.500000 Mg\n0.751719 0.000000 0.500000 Mg\n0.751103 0.500000 0.500000 Mg\n0.248033 0.248033 0.000000 Mg\n0.248033 0.751967 0.000000 Mg\n0.751967 0.248033 0.000000 Mg\n0.751967 0.751967 0.000000 Mg\n0.500000 0.500000 0.000000 Cr\n0.000000 0.000000 0.000000 Fe\n0.258797 0.000000 0.000000 O\n0.252192 0.500000 0.000000 O\n0.741203 0.000000 0.000000 O\n0.747808 0.500000 0.000000 O\n0.250388 0.250388 0.500000 O\n0.250388 0.749612 0.500000 O\n0.749612 0.250388 0.500000 O\n0.749612 0.749612 0.500000 O\n0.000000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n0.000000 0.258797 0.000000 O\n0.000000 0.741203 0.000000 O\n0.500000 0.252192 0.000000 O\n0.500000 0.747808 0.000000 O\n",
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"formula_full": "Mg14 Cr1 Fe1 O16",
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{
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{
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"structure_string": "Sr18 La10 Br66\n1.0\n11.976373 0.000000 0.000000\n-3.932934 11.355966 0.000000\n-3.983597 -5.399476 21.839391\nSr La Br\n18 10 66\ndirect\n0.922364 0.248174 0.929718 Sr\n0.319290 0.089152 0.968858 Sr\n0.473843 0.020637 0.193688 Sr\n0.867455 0.265793 0.338086 Sr\n0.244896 0.132975 0.378309 Sr\n0.681498 0.402112 0.540053 Sr\n0.071673 0.245965 0.563234 Sr\n0.761287 0.354692 0.120750 Sr\n0.133825 0.221281 0.157697 Sr\n0.866175 0.778719 0.842303 Sr\n0.238713 0.645308 0.879250 Sr\n0.928327 0.754035 0.436766 Sr\n0.318502 0.597888 0.459947 Sr\n0.755104 0.867025 0.621691 Sr\n0.132545 0.734207 0.661914 Sr\n0.526157 0.979363 0.806312 Sr\n0.680710 0.910848 0.031142 Sr\n0.077636 0.751826 0.070282 Sr\n0.380490 0.044358 0.586000 La\n0.178065 0.140124 0.765467 La\n0.857064 0.352739 0.733807 La\n0.627171 0.456096 0.926963 La\n0.463464 0.539997 0.686362 La\n0.536536 0.460003 0.313638 La\n0.372829 0.543904 0.073037 La\n0.142936 0.647261 0.266193 La\n0.821935 0.859876 0.234533 La\n0.619510 0.955642 0.414000 La\n0.771435 0.138464 0.787120 Br\n0.944633 0.148983 0.672227 Br\n0.624385 0.204678 0.918304 Br\n0.737896 0.046664 0.193541 Br\n0.156452 0.008802 0.635795 Br\n0.058822 0.072430 0.876131 Br\n0.655423 0.186582 0.624651 Br\n0.446944 0.185792 0.739696 Br\n0.813206 0.226586 0.476462 Br\n0.587247 0.118928 0.335208 Br\n0.477279 0.121608 0.471314 Br\n0.154082 0.040756 0.485811 Br\n0.355317 0.293778 0.883782 Br\n0.886625 0.183854 0.060305 Br\n0.823905 0.458606 0.857488 Br\n0.555059 0.106031 0.072255 Br\n0.948577 0.433623 0.625190 Br\n0.244524 0.039239 0.093442 Br\n0.394484 0.303896 0.587888 Br\n0.976587 0.373072 0.223826 Br\n0.345295 0.202210 0.262977 Br\n0.659458 0.314832 0.237777 Br\n0.036730 0.124299 0.275781 Br\n0.245451 0.357555 0.708309 Br\n0.706947 0.503041 0.690298 Br\n0.079999 0.357557 0.825207 Br\n0.756037 0.465244 0.408532 Br\n0.573969 0.566496 0.821269 Br\n0.447167 0.391090 0.426621 Br\n0.803695 0.719620 0.970853 Br\n0.468956 0.614098 0.961728 Br\n0.122760 0.318769 0.436864 Br\n0.143680 0.530807 0.980887 Br\n0.856320 0.469193 0.019113 Br\n0.877240 0.681231 0.563136 Br\n0.531044 0.385902 0.038272 Br\n0.196305 0.280380 0.029147 Br\n0.552833 0.608910 0.573379 Br\n0.426031 0.433504 0.178731 Br\n0.243963 0.534756 0.591468 Br\n0.920001 0.642443 0.174793 Br\n0.293053 0.496959 0.309702 Br\n0.754549 0.642445 0.291691 Br\n0.963270 0.875701 0.724219 Br\n0.340542 0.685168 0.762223 Br\n0.654705 0.797790 0.737023 Br\n0.023413 0.626928 0.776174 Br\n0.605516 0.696104 0.412112 Br\n0.755476 0.960761 0.906558 Br\n0.051423 0.566377 0.374810 Br\n0.444941 0.893969 0.927745 Br\n0.176095 0.541394 0.142512 Br\n0.113375 0.816146 0.939695 Br\n0.644683 0.706222 0.116218 Br\n0.845918 0.959244 0.514189 Br\n0.522721 0.878392 0.528686 Br\n0.412753 0.881072 0.664792 Br\n0.186794 0.773414 0.523538 Br\n0.553056 0.814208 0.260304 Br\n0.344577 0.813418 0.375349 Br\n0.941178 0.927570 0.123869 Br\n0.843548 0.991198 0.364205 Br\n0.262104 0.953336 0.806459 Br\n0.375615 0.795322 0.081696 Br\n0.055367 0.851017 0.327773 Br\n0.228565 0.861536 0.212880 Br\n",
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"elements": [
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],
"chemical_system": "Br-La-Sr",
"density": 4.606594610183755,
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"volume": 2970.2289094740695,
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"formula_full": "Sr18 La10 Br66",
"formula_reduced": "Sr9La5Br33",
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"spacegroup": 2
},
{
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"structure_string": "Mn2 Si1 W1\n1.0\n-5.082613 5.170883 7.312711\n5.082613 -5.170883 7.312711\n5.082613 5.170883 -7.312711\nMn Si W\n2 1 1\ndirect\n0.000000 0.227464 0.227464 Mn\n0.000000 0.772536 0.772536 Mn\n0.000000 0.000000 0.000000 Si\n0.000000 0.500000 0.500000 W\n",
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"formula_full": "Mn2 Si1 W1",
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{
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"structure_string": "Na4 Pd4 F12\n1.0\n-0.018599 -0.045756 -6.797827\n-0.001625 -6.902732 -0.046276\n-6.354800 -3.438625 2.077338\nNa Pd F\n4 4 12\ndirect\n0.504636 0.759721 0.001785 Na\n0.495364 0.240279 0.998215 Na\n0.000000 0.500000 0.000000 Na\n0.000000 0.500000 0.500000 Na\n0.522849 0.739828 0.530579 Pd\n0.477151 0.260172 0.469421 Pd\n0.000000 0.000000 0.000000 Pd\n0.000000 0.000000 0.500000 Pd\n0.828293 0.720534 0.573007 F\n0.171707 0.279466 0.426993 F\n0.600664 0.577886 0.842943 F\n0.399336 0.422114 0.157057 F\n0.461602 0.890289 0.220957 F\n0.538398 0.109711 0.779043 F\n0.112089 0.864628 0.847838 F\n0.115883 0.279291 0.865847 F\n0.887911 0.135372 0.152162 F\n0.884117 0.720709 0.134153 F\n0.220469 0.753224 0.508325 F\n0.779531 0.246776 0.491675 F\n",
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}