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{
"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",
"nsites": 36,
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"elements": [
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"S"
],
"chemical_system": "Ge-Li-S",
"density": 2.223494959858037,
"density_atomic": 0.05270256651173213,
"volume": 683.0786882454014,
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"formula_full": "Li16 Ge4 S16",
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"formula_anonymous": "AB4C4",
"energy": -160.5153841,
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"updated_at": "2021-11-28T01:34:30.334000Z",
"spacegroup": 33
},
{
"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",
"nsites": 96,
"nelements": 4,
"elements": [
"Li",
"Mn",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P",
"density": 2.5588130774587206,
"density_atomic": 0.07617063117777248,
"volume": 1260.3282724013186,
"volume_molar": 7.906119021050378,
"formula_full": "Li16 Mn8 P16 O56",
"formula_reduced": "Li2MnP2O7",
"formula_anonymous": "AB2C2D7",
"energy": -717.1167491900001,
"energy_per_atom": -7.469966137395834,
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"energy_uncorrected": -665.30074919,
"band_gap": 3.7203,
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"is_magnetic": true,
"total_magnetization": 40.0000001,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:31.685000Z",
"spacegroup": 143
},
{
"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": [
"Na",
"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,
"energy_per_atom": -6.501653283333334,
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"updated_at": "2021-11-28T01:34:25.696000Z",
"spacegroup": 147
},
{
"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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"density": 4.8690965161197415,
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"volume": 399.8731137817415,
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"formula_full": "Na9 Ni11 O20",
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"formula_anonymous": "A9B11C20",
"energy": -226.78282304,
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"spacegroup": 2
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{
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"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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"volume": 54.97780346867594,
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"formula_full": "Lu1 Si2",
"formula_reduced": "LuSi2",
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"updated_at": "2021-11-28T01:34:36.369000Z",
"spacegroup": 191
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{
"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",
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"density": 16.48613714694845,
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"volume": 85.29248487005263,
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"formula_full": "Co1 Au4",
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"updated_at": "2021-11-28T01:34:39.567000Z",
"spacegroup": 166
},
{
"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": 617.1966225135058,
"volume_molar": 8.44737485766572,
"formula_full": "Mn4 P8 Pb4 O28",
"formula_reduced": "MnP2PbO7",
"formula_anonymous": "ABC2D7",
"energy": -343.94734967,
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"spacegroup": 14
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{
"id": "mp-1048591",
"created_at": "2022-09-04T14:39:07.773375Z",
"structure_string": "Cr6 Se4 Cl2 O16\n1.0\n6.414886 0.000000 0.000000\n0.000000 7.917739 0.000000\n0.000000 0.116512 10.058548\nCr Se Cl O\n6 4 2 16\ndirect\n0.500000 0.500000 0.000000 Cr\n0.500000 0.500000 0.500000 Cr\n0.000000 0.500000 0.000000 Cr\n0.250000 0.698324 0.750433 Cr\n0.750000 0.301676 0.249567 Cr\n0.000000 0.500000 0.500000 Cr\n0.250000 0.857990 0.045106 Se\n0.750000 0.142010 0.954894 Se\n0.250000 0.854253 0.443099 Se\n0.750000 0.145747 0.556901 Se\n0.750000 0.606953 0.831303 Cl\n0.250000 0.393047 0.168697 Cl\n0.750000 0.457721 0.110924 O\n0.750000 0.112791 0.126485 O\n0.250000 0.884974 0.611674 O\n0.464246 0.730330 0.073374 O\n0.533040 0.276647 0.574771 O\n0.966960 0.276647 0.574771 O\n0.250000 0.542279 0.889076 O\n0.035754 0.730330 0.073374 O\n0.033040 0.723353 0.425229 O\n0.964246 0.269670 0.926626 O\n0.750000 0.460951 0.396658 O\n0.250000 0.539049 0.603342 O\n0.535754 0.269670 0.926626 O\n0.466960 0.723353 0.425229 O\n0.250000 0.887209 0.873515 O\n0.750000 0.115026 0.388326 O\n",
"nsites": 28,
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"elements": [
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"Cl",
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],
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"density": 3.103105324639137,
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"volume": 510.8876651085782,
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"formula_full": "Cr6 Se4 Cl2 O16",
"formula_reduced": "Cr3Se2ClO8",
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"energy": -199.05950877,
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