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{
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"structure_string": "Li4 Mn2 B2 P2 O14\n1.0\n0.000000 5.030195 0.043028\n6.167006 0.000000 0.000000\n0.000000 -0.538745 -8.526293\nLi Mn B P O\n4 2 2 2 14\ndirect\n0.764927 0.483204 0.199093 Li\n0.764927 0.016796 0.199093 Li\n0.235073 0.516797 0.800906 Li\n0.235073 0.983204 0.800906 Li\n0.211104 0.250000 0.331905 Mn\n0.788896 0.750001 0.668094 Mn\n0.265860 0.250000 0.057228 B\n0.734140 0.750001 0.942772 B\n0.274368 0.750001 0.428047 P\n0.725632 0.250000 0.571953 P\n0.530474 0.750001 0.817546 O\n0.813029 0.054970 0.676081 O\n0.813029 0.445030 0.676081 O\n0.138358 0.750001 0.583987 O\n0.419823 0.250000 0.531121 O\n0.580177 0.750001 0.468878 O\n0.022422 0.250000 0.131243 O\n0.186971 0.554970 0.323918 O\n0.186971 0.945031 0.323918 O\n0.469526 0.250000 0.182454 O\n0.977578 0.750001 0.868756 O\n0.701626 0.750001 0.094123 O\n0.861642 0.250000 0.416012 O\n0.298374 0.250000 0.905876 O\n",
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{
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"structure_string": "Cu2 Sb4 H24 O12 F16\n1.0\n4.860533 -0.014871 0.000000\n-1.253237 6.736587 0.000000\n0.000000 0.000000 18.108916\nCu Sb H O F\n2 4 24 12 16\ndirect\n-0.000000 0.500000 0.000000 Cu\n0.500000 0.000000 0.500000 Cu\n0.129307 0.972199 0.781556 Sb\n0.870692 0.027802 0.218444 Sb\n0.370692 0.527802 0.281556 Sb\n0.629307 0.472199 0.718444 Sb\n0.435245 0.682689 0.939217 H\n0.276498 0.156898 0.980131 H\n0.634818 0.646864 0.440518 H\n0.828962 0.158537 0.389534 H\n0.211454 0.978156 0.379609 H\n0.288545 0.521845 0.879609 H\n0.110896 0.797111 0.086993 H\n0.328962 0.658537 0.110466 H\n0.171037 0.841464 0.610466 H\n0.134819 0.146864 0.059483 H\n0.711454 0.478156 0.120391 H\n0.610896 0.297111 0.413007 H\n0.064754 0.817312 0.439217 H\n0.788545 0.021845 0.620391 H\n0.365180 0.353137 0.559483 H\n0.865180 0.853137 0.940518 H\n0.223502 0.343102 0.480131 H\n0.389103 0.702890 0.586993 H\n0.935245 0.182689 0.560783 H\n0.889103 0.202890 0.913007 H\n0.723501 0.843103 0.019869 H\n0.776497 0.656898 0.519869 H\n0.564754 0.317312 0.060783 H\n0.671037 0.341464 0.889534 H\n0.746832 0.114820 0.581662 O\n0.246832 0.614821 0.918339 O\n0.775336 0.298860 0.932175 O\n0.253167 0.885180 0.418339 O\n0.224662 0.701141 0.067825 O\n0.767753 0.732510 0.473837 O\n0.753167 0.385180 0.081662 O\n0.232246 0.267490 0.526164 O\n0.724662 0.201141 0.432175 O\n0.732246 0.767490 0.973837 O\n0.275336 0.798860 0.567825 O\n0.267753 0.232510 0.026163 O\n0.447263 0.376853 0.822776 F\n0.552735 0.623147 0.177224 F\n0.052736 0.123147 0.322776 F\n0.174923 0.254736 0.187619 F\n0.903242 0.960743 0.101453 F\n0.674922 0.754736 0.312381 F\n0.839428 0.140156 0.777936 F\n0.660571 0.359844 0.277936 F\n0.160571 0.859845 0.222064 F\n0.947263 0.876854 0.677224 F\n0.825076 0.745265 0.812381 F\n0.596756 0.539258 0.601453 F\n0.403243 0.460743 0.398547 F\n0.325077 0.245264 0.687619 F\n0.339428 0.640156 0.722065 F\n0.096756 0.039257 0.898547 F\n",
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{
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"created_at": "2022-09-04T14:37:56.771674Z",
"updated_at": "2022-09-04T14:37:56.771693Z",
"structure_string": "Li2 Cr2 P2 O8 F2\n1.0\n5.133056 -0.015572 -0.003959\n-0.761002 5.239473 0.001751\n-2.262875 -2.437561 6.332492\nLi Cr P O F\n2 2 2 8 2\ndirect\n0.269199 0.618530 0.195925 Li\n0.730801 0.381470 0.804074 Li\n0.000000 0.000000 0.000000 Cr\n-0.000001 -0.000000 0.500000 Cr\n0.320611 0.641605 0.761541 P\n0.679389 0.358395 0.238459 P\n0.312813 0.337440 0.658610 O\n0.687187 0.662559 0.341389 O\n0.370704 0.236501 0.073393 O\n0.748457 0.217506 0.400215 O\n0.629296 0.763498 0.926606 O\n0.251543 0.782493 0.599784 O\n0.111137 0.660397 0.881569 O\n0.888862 0.339603 0.118431 O\n0.132340 0.938006 0.265902 F\n0.867660 0.061993 0.734098 F\n",
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"structure_string": "Sr2 Sm1 Ta1 Cu2 O8\n1.0\n3.934879 -0.000000 0.000000\n-0.000000 3.934879 -0.000000\n-0.000000 -0.000000 11.653601\nSr Sm Ta Cu O\n2 1 1 2 8\ndirect\n0.500000 0.500000 0.799512 Sr\n0.500000 0.500000 0.200488 Sr\n0.500000 0.500000 0.500000 Sm\n0.000000 0.000000 0.000000 Ta\n0.000000 0.000000 0.640322 Cu\n0.000000 0.000000 0.359678 Cu\n0.500000 0.000000 0.628689 O\n0.000000 0.500000 0.628689 O\n0.500000 0.000000 0.371311 O\n0.000000 0.500000 0.371311 O\n0.000000 0.500000 0.000000 O\n0.500000 0.000000 0.000000 O\n0.000000 0.000000 0.169713 O\n0.000000 0.000000 0.830287 O\n",
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{
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"structure_string": "K2 Hg2 C4 I2 N4\n1.0\n4.376854 -0.000000 -0.000000\n-2.188426 8.052063 0.000000\n-0.000000 0.000000 9.705000\nK Hg C I N\n2 2 4 2 4\ndirect\n0.764227 0.528457 0.750000 K\n0.235771 0.471543 0.250000 K\n0.000000 0.000000 0.000000 Hg\n0.000000 0.000000 0.500000 Hg\n0.877191 0.754386 0.057055 C\n0.122807 0.245614 0.942945 C\n0.122807 0.245614 0.557055 C\n0.877191 0.754386 0.442945 C\n0.553768 0.107538 0.250000 I\n0.446230 0.892462 0.750000 I\n0.807133 0.614270 0.087485 N\n0.192865 0.385730 0.587485 N\n0.807133 0.614270 0.412514 N\n0.192865 0.385730 0.912514 N\n",
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{
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"updated_at": "2022-09-04T14:37:40.385471Z",
"structure_string": "Te2 Mo3 W1 Se4 S2\n1.0\n3.350385 0.000035 -0.001331\n-1.675163 2.901332 -0.001441\n-0.013890 -0.025463 34.939309\nTe Mo W Se S\n2 3 1 4 2\ndirect\n0.334532 0.667510 0.331951 Te\n0.332210 0.666364 0.222522 Te\n0.333724 0.666438 0.084853 Mo\n0.333088 0.666798 0.476517 Mo\n0.666579 0.333329 0.664304 Mo\n0.666676 0.333581 0.277253 W\n0.333995 0.667512 0.711908 Se\n0.665650 0.332507 0.428840 Se\n0.667099 0.334266 0.524175 Se\n0.332466 0.665719 0.616651 Se\n0.666155 0.331917 0.041490 S\n0.667827 0.334069 0.128283 S\n",
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"structure_string": "Ba2 Al2 Si8 N10 O6\n1.0\n-0.000000 0.000000 -5.674543\n0.000000 -6.898558 2.837271\n-9.459789 0.000000 0.000000\nBa Al Si N O\n2 2 8 10 6\ndirect\n0.974355 0.948712 0.486836 Ba\n0.025645 0.051288 0.986837 Ba\n0.471161 0.942323 0.256829 Al\n0.528839 0.057678 0.756829 Al\n0.710904 0.421809 0.545902 Si\n0.289096 0.578192 0.045902 Si\n0.576469 0.655207 0.768228 Si\n0.078738 0.655207 0.768228 Si\n0.921261 0.344793 0.268228 Si\n0.702303 0.404606 0.988663 Si\n0.297697 0.595394 0.488663 Si\n0.423530 0.344793 0.268228 Si\n0.975297 0.447359 0.099674 N\n0.527938 0.552641 0.599674 N\n0.024703 0.552641 0.599674 N\n0.472062 0.447359 0.099674 N\n0.290434 0.580870 0.860432 N\n0.592267 0.184535 0.920647 N\n0.800168 0.600336 0.864692 N\n0.199832 0.399665 0.364692 N\n0.407733 0.815466 0.420647 N\n0.709566 0.419131 0.360432 N\n0.400648 0.801297 0.101010 O\n0.800377 0.106024 0.247692 O\n0.305646 0.106024 0.247692 O\n0.199622 0.893976 0.747692 O\n0.694354 0.893976 0.747692 O\n0.599352 0.198704 0.601010 O\n",
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"structure_string": "Sr2 Mn1 Zn2 As2 O2\n1.0\n0.000000 -4.131335 0.000000\n-4.131335 0.000000 0.000000\n2.065667 2.065667 -9.389516\nSr Mn Zn As O\n2 1 2 2 2\ndirect\n0.587650 0.587650 0.175299 Sr\n0.412351 0.412351 0.824701 Sr\n0.000000 0.000000 0.000000 Mn\n0.750001 0.250000 0.500000 Zn\n0.250000 0.750001 0.500000 Zn\n0.166671 0.166671 0.333344 As\n0.833329 0.833329 0.666656 As\n0.500001 0.000000 0.000000 O\n0.000000 0.500001 0.000000 O\n",
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"structure_string": "Na4 Al2 H8 Cl2 O8\n1.0\n7.572714 0.000000 0.000000\n0.000000 7.572714 -0.000000\n0.000000 -0.000000 4.984620\nNa Al H Cl O\n4 2 8 2 8\ndirect\n0.250000 0.250000 0.500000 Na\n0.750000 0.750000 0.500000 Na\n0.250000 0.750000 0.500000 Na\n0.750000 0.250000 0.500000 Na\n0.500000 0.500000 0.000000 Al\n0.000000 0.000000 0.000000 Al\n0.000000 0.705710 0.105510 H\n0.000000 0.294290 0.105510 H\n0.500000 0.794290 0.894490 H\n0.500000 0.205710 0.894490 H\n0.705710 0.000000 0.894490 H\n0.794290 0.500000 0.105510 H\n0.205710 0.500000 0.105510 H\n0.294290 0.000000 0.894490 H\n0.000000 0.500000 0.768779 Cl\n0.500000 0.000000 0.231221 Cl\n0.000000 0.187239 0.216831 O\n0.312760 0.500000 0.216831 O\n0.687239 0.500000 0.216831 O\n0.812760 0.000000 0.783169 O\n0.187239 0.000000 0.783169 O\n0.500000 0.687239 0.783169 O\n0.500000 0.312760 0.783169 O\n0.000000 0.812760 0.216831 O\n",
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"created_at": "2022-09-04T14:37:19.618405Z",
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"structure_string": "Te2 Mo2 W2 Se2 S4\n1.0\n3.312740 0.000000 0.000000\n-1.656370 2.869547 -0.000749\n0.000000 -0.008559 33.193169\nTe Mo W Se S\n2 2 2 2 4\ndirect\n0.334049 0.668098 0.730984 Te\n0.333732 0.667463 0.614893 Te\n0.332708 0.665416 0.084698 Mo\n0.666476 0.332951 0.276512 Mo\n0.333592 0.667184 0.468735 W\n0.667202 0.334404 0.673014 W\n0.333224 0.666446 0.327054 Se\n0.332996 0.665992 0.225950 Se\n0.665886 0.331771 0.038702 S\n0.666799 0.333595 0.422451 S\n0.666284 0.332568 0.130755 S\n0.667058 0.334114 0.515000 S\n",
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"structure_string": "K2 Fe1 Ni1 C6 N6\n1.0\n6.223449 -0.000000 3.593110\n2.074483 5.867524 3.593110\n-0.000000 -0.000000 7.186220\nK Fe Ni C N\n2 1 1 6 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 K\n0.000000 0.000000 0.000000 Fe\n0.500000 0.500000 0.500000 Ni\n0.184568 0.815431 0.184569 C\n0.815431 0.184569 0.815431 C\n0.184568 0.815431 0.815432 C\n0.815431 0.815431 0.184569 C\n0.815431 0.184569 0.184569 C\n0.184569 0.184569 0.815431 C\n0.699804 0.699803 0.300196 N\n0.300196 0.699803 0.699804 N\n0.699804 0.300196 0.699804 N\n0.300196 0.699803 0.300196 N\n0.699804 0.300196 0.300196 N\n0.300196 0.300196 0.699804 N\n",
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"created_at": "2022-09-04T14:36:00.205730Z",
"updated_at": "2022-09-04T14:36:00.205758Z",
"structure_string": "Li8 Be6 As6 Cl2 O24\n1.0\n8.280110 0.000000 -0.000000\n0.000000 8.280110 0.000000\n0.000000 0.000000 8.280110\nLi Be As Cl O\n8 6 6 2 24\ndirect\n0.169530 0.169530 0.169530 Li\n0.830470 0.830470 0.169530 Li\n0.830470 0.169530 0.830470 Li\n0.169530 0.830470 0.830470 Li\n0.669530 0.669530 0.669530 Li\n0.330470 0.330470 0.669530 Li\n0.669530 0.330470 0.330470 Li\n0.330470 0.669530 0.330470 Li\n0.000000 0.500000 0.750000 Be\n0.000000 0.500000 0.250000 Be\n0.500000 0.750000 0.000000 Be\n0.250000 0.000000 0.500000 Be\n0.750000 0.000000 0.500000 Be\n0.500000 0.250000 0.000000 Be\n0.500000 0.000000 0.250000 As\n0.500000 0.000000 0.750000 As\n0.000000 0.750000 0.500000 As\n0.000000 0.250000 0.500000 As\n0.750000 0.500000 0.000000 As\n0.250000 0.500000 0.000000 As\n0.000000 0.000000 0.000000 Cl\n0.500000 0.500000 0.500000 Cl\n0.641448 0.097586 0.365924 O\n0.641448 0.902414 0.634076 O\n0.634076 0.358552 0.097586 O\n0.365924 0.358552 0.902414 O\n0.365924 0.641448 0.097586 O\n0.634076 0.641448 0.902414 O\n0.097586 0.634076 0.358552 O\n0.902414 0.365924 0.358552 O\n0.097586 0.365924 0.641448 O\n0.902414 0.634076 0.641448 O\n0.597586 0.858552 0.134076 O\n0.134076 0.402414 0.141448 O\n0.597586 0.141448 0.865924 O\n0.402414 0.141448 0.134076 O\n0.858552 0.134076 0.597586 O\n0.858552 0.865924 0.402414 O\n0.141448 0.865924 0.597586 O\n0.141448 0.134076 0.402414 O\n0.134076 0.597586 0.858552 O\n0.865924 0.402414 0.858552 O\n0.865924 0.597586 0.141448 O\n0.358552 0.902414 0.365924 O\n0.402414 0.858552 0.865924 O\n0.358552 0.097586 0.634076 O\n",
"nsites": 46,
"nelements": 5,
"elements": [
"Li",
"Be",
"As",
"Cl",
"O"
],
"chemical_system": "As-Be-Cl-Li-O",
"density": 2.966117019856718,
"density_atomic": 0.08103068543561757,
"volume": 567.6861765725654,
"volume_molar": 7.431926223535224,
"formula_full": "Li8 Be6 As6 Cl2 O24",
"formula_reduced": "Li4Be3As3ClO12",
"formula_anonymous": "AB3C3D4E12",
"energy_above_hull": 2.359265635543478,
"spacegroup": 218
}
]
}