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{
"id": "mp-1204947",
"created_at": "2022-09-04T14:41:02.053078Z",
"structure_string": "K2 V10 Ni2 O44\n1.0\n9.121035 0.000000 0.000000\n3.642156 10.243129 0.000000\n2.215205 4.056713 10.072730\nK V Ni O\n2 10 2 44\ndirect\n0.768044 0.431407 0.273830 K\n0.231956 0.568593 0.726170 K\n0.166711 0.995280 0.029740 V\n0.833289 0.004720 0.970260 V\n0.191244 0.236201 0.750663 V\n0.808756 0.763799 0.249337 V\n0.862018 0.241666 0.687622 V\n0.137982 0.758334 0.312378 V\n0.892623 0.295782 0.941730 V\n0.107377 0.704218 0.058270 V\n0.861578 0.041102 0.241100 V\n0.138422 0.958898 0.758900 V\n0.290280 0.244005 0.270869 Ni\n0.709720 0.755995 0.729131 Ni\n0.016413 0.134994 0.095611 O\n0.983587 0.865006 0.904389 O\n0.282501 0.100243 0.924876 O\n0.717499 0.899757 0.075124 O\n0.258559 0.887977 0.175242 O\n0.741441 0.112023 0.824758 O\n0.011304 0.100272 0.882723 O\n0.988696 0.899728 0.117277 O\n0.034310 0.309089 0.637692 O\n0.965690 0.690911 0.362308 O\n0.263127 0.072894 0.705947 O\n0.736873 0.927106 0.294053 O\n0.680896 0.675581 0.323165 O\n0.319104 0.324419 0.676835 O\n0.754701 0.326101 0.560687 O\n0.245299 0.673899 0.439313 O\n0.807560 0.410451 0.013545 O\n0.192440 0.589549 0.986455 O\n0.067287 0.343515 0.854191 O\n0.932713 0.656485 0.145809 O\n0.784483 0.347541 0.801269 O\n0.215517 0.652459 0.198731 O\n0.781274 0.140605 0.053343 O\n0.218726 0.859395 0.946657 O\n0.775129 0.165958 0.300341 O\n0.224871 0.834042 0.699659 O\n0.020029 0.925125 0.342964 O\n0.979971 0.074875 0.657036 O\n0.456180 0.350821 0.103804 O\n0.543820 0.649179 0.896196 O\n0.112196 0.224053 0.406933 O\n0.887804 0.775947 0.593067 O\n0.348703 0.105210 0.192045 O\n0.651297 0.894790 0.807955 O\n0.232169 0.207793 0.131301 O\n0.767831 0.792207 0.868699 O\n0.116173 0.354738 0.342366 O\n0.883827 0.645262 0.657634 O\n0.440976 0.218862 0.412827 O\n0.559024 0.781138 0.587173 O\n0.528557 0.650073 0.009153 O\n0.471443 0.349927 0.990847 O\n0.471654 0.310705 0.432791 O\n0.528346 0.689295 0.567209 O\n",
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"formula_full": "K2 V10 Ni2 O44",
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"spacegroup": 2
},
{
"id": "mp-768156",
"created_at": "2022-09-04T14:41:02.564492Z",
"structure_string": "Li28 Sb8 S8\n1.0\n7.516879 0.000000 0.000000\n0.000000 8.699991 0.000000\n0.000000 0.000000 13.190950\nLi Sb S\n28 8 8\ndirect\n0.169286 0.507614 0.543798 Li\n0.169286 0.992386 0.543798 Li\n0.758128 0.250000 0.584908 Li\n0.811293 0.750000 0.613174 Li\n0.051034 0.250000 0.685275 Li\n0.584627 0.471658 0.708111 Li\n0.584627 0.028342 0.708111 Li\n0.084627 0.528342 0.791889 Li\n0.084627 0.971658 0.791889 Li\n0.551034 0.750000 0.814725 Li\n0.311293 0.250000 0.886826 Li\n0.258128 0.750000 0.915092 Li\n0.669286 0.492386 0.956202 Li\n0.669286 0.007614 0.956202 Li\n0.330714 0.507614 0.043798 Li\n0.330714 0.992386 0.043798 Li\n0.741872 0.250000 0.084908 Li\n0.688707 0.750000 0.113174 Li\n0.448966 0.250000 0.185275 Li\n0.915373 0.471658 0.208111 Li\n0.915373 0.028342 0.208111 Li\n0.415373 0.528342 0.291889 Li\n0.415373 0.971658 0.291889 Li\n0.948966 0.750000 0.314725 Li\n0.188707 0.250000 0.386826 Li\n0.241872 0.750000 0.415092 Li\n0.830714 0.492386 0.456202 Li\n0.830714 0.007614 0.456202 Li\n0.426709 0.750000 0.599372 Sb\n0.395631 0.250000 0.586448 Sb\n0.895631 0.750000 0.913552 Sb\n0.926709 0.250000 0.900628 Sb\n0.073291 0.750000 0.099372 Sb\n0.104369 0.250000 0.086448 Sb\n0.604369 0.750000 0.413552 Sb\n0.573291 0.250000 0.400628 Sb\n0.898717 0.017632 0.639712 S\n0.898717 0.482368 0.639712 S\n0.398717 0.982368 0.860288 S\n0.398717 0.517632 0.860288 S\n0.601283 0.017632 0.139712 S\n0.601283 0.482368 0.139712 S\n0.101283 0.982368 0.360288 S\n0.101283 0.517632 0.360288 S\n",
"nsites": 44,
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"elements": [
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"volume": 862.6456504989598,
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"formula_full": "Li28 Sb8 S8",
"formula_reduced": "Li7(SbS)2",
"formula_anonymous": "A2B2C7",
"energy": -163.33221747,
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"updated_at": "2021-11-28T01:35:08.299000Z",
"spacegroup": 62
},
{
"id": "mp-730271",
"created_at": "2022-09-04T14:41:03.252656Z",
"structure_string": "Cs2 P2 O8\n1.0\n6.422981 0.000000 0.000000\n0.000000 5.320727 0.000000\n0.000000 2.468203 7.747827\nCs P O\n2 2 8\ndirect\n0.250000 0.238658 0.742476 Cs\n0.750000 0.761342 0.257524 Cs\n0.750000 0.723524 0.760601 P\n0.250000 0.276476 0.239399 P\n0.750000 0.983137 0.608024 O\n0.250000 0.016863 0.391976 O\n0.750000 0.491919 0.684712 O\n0.250000 0.508081 0.315288 O\n0.949508 0.726139 0.866043 O\n0.449508 0.273861 0.133957 O\n0.050492 0.273861 0.133957 O\n0.550492 0.726139 0.866043 O\n",
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"elements": [
"Cs",
"P",
"O"
],
"chemical_system": "Cs-O-P",
"density": 2.8581940001813195,
"density_atomic": 0.04532039824459111,
"volume": 264.78143319122694,
"volume_molar": 13.287925510934205,
"formula_full": "Cs2 P2 O8",
"formula_reduced": "CsPO4",
"formula_anonymous": "ABC4",
"energy": -76.64990300999999,
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"updated_at": "2021-11-28T01:35:14.481000Z",
"spacegroup": 11
},
{
"id": "mp-1196585",
"created_at": "2022-09-04T14:41:03.284888Z",
"structure_string": "Mn8 C32 Cl8 O32\n1.0\n11.973721 0.000000 0.000000\n0.000000 9.716159 0.000000\n0.000000 4.381276 12.314609\nMn C Cl O\n8 32 8 32\ndirect\n0.879584 0.405611 0.825022 Mn\n0.379584 0.594389 0.674978 Mn\n0.120416 0.594389 0.174978 Mn\n0.620416 0.405611 0.325022 Mn\n0.873590 0.810729 0.722819 Mn\n0.373590 0.189271 0.777181 Mn\n0.126410 0.189271 0.277181 Mn\n0.626410 0.810729 0.222819 Mn\n0.967012 0.412922 0.702976 C\n0.467012 0.587078 0.797024 C\n0.032988 0.587078 0.297024 C\n0.532988 0.412922 0.202976 C\n0.973203 0.268048 0.914756 C\n0.473203 0.731952 0.585244 C\n0.026797 0.731952 0.085244 C\n0.526797 0.268048 0.414756 C\n0.792727 0.262739 0.804257 C\n0.292727 0.737261 0.695743 C\n0.207273 0.737261 0.195743 C\n0.707273 0.262739 0.304257 C\n0.790880 0.404831 0.944950 C\n0.290880 0.595169 0.555050 C\n0.209120 0.595169 0.055050 C\n0.709120 0.404831 0.444950 C\n0.964969 0.806475 0.606959 C\n0.464969 0.193525 0.893041 C\n0.035031 0.193525 0.393041 C\n0.535031 0.806475 0.106959 C\n0.960898 0.953369 0.744052 C\n0.460898 0.046631 0.755948 C\n0.039102 0.046631 0.255948 C\n0.539102 0.953369 0.244052 C\n0.783156 0.948499 0.629669 C\n0.283156 0.051501 0.870331 C\n0.216844 0.051501 0.370331 C\n0.716844 0.948499 0.129669 C\n0.781552 0.805252 0.841925 C\n0.281552 0.194748 0.658075 C\n0.218448 0.194748 0.158075 C\n0.718448 0.805252 0.341925 C\n0.985836 0.611635 0.842075 Cl\n0.485836 0.388365 0.657925 Cl\n0.014164 0.388365 0.157925 Cl\n0.514164 0.611635 0.342075 Cl\n0.765765 0.605238 0.706907 Cl\n0.265765 0.394762 0.793093 Cl\n0.234235 0.394762 0.293093 Cl\n0.734235 0.605238 0.206907 Cl\n0.019036 0.415036 0.628276 O\n0.519036 0.584964 0.871724 O\n0.980964 0.584964 0.371724 O\n0.480964 0.415036 0.128276 O\n0.031515 0.179875 0.970914 O\n0.531515 0.820125 0.529086 O\n0.968485 0.820125 0.029086 O\n0.468485 0.179875 0.470914 O\n0.739047 0.170384 0.791511 O\n0.239047 0.829616 0.708489 O\n0.260953 0.829616 0.208489 O\n0.760953 0.170384 0.291511 O\n0.736252 0.400693 0.018532 O\n0.236252 0.599307 0.481468 O\n0.263748 0.599307 0.981468 O\n0.763748 0.400693 0.518532 O\n0.022107 0.806650 0.535722 O\n0.522107 0.193350 0.964278 O\n0.977893 0.193350 0.464278 O\n0.477893 0.806650 0.035722 O\n0.015340 0.044875 0.756987 O\n0.515340 0.955125 0.743013 O\n0.984660 0.955125 0.243013 O\n0.484660 0.044875 0.256987 O\n0.727510 0.037171 0.570180 O\n0.227510 0.962829 0.929820 O\n0.272490 0.962829 0.429820 O\n0.772490 0.037171 0.070180 O\n0.724714 0.803610 0.913471 O\n0.224714 0.196390 0.586529 O\n0.275286 0.196390 0.086529 O\n0.775286 0.803610 0.413471 O\n",
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],
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"volume": 1432.6640880811947,
"volume_molar": 10.784631000277491,
"formula_full": "Mn8 C32 Cl8 O32",
"formula_reduced": "MnC4ClO4",
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"energy": -609.86011082,
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"spacegroup": 14
},
{
"id": "mp-1180553",
"created_at": "2022-09-04T14:41:03.834329Z",
"structure_string": "Li4 C1 O4\n1.0\n-2.116384 2.132875 3.952570\n2.116384 -2.132875 3.952570\n2.116384 2.132875 -3.952570\nLi C O\n4 1 4\ndirect\n0.854656 0.450733 0.017205 Li\n0.566472 0.549267 0.403923 Li\n0.433528 0.837451 0.982795 Li\n0.145344 0.162549 0.596077 Li\n0.000000 0.000000 0.000000 C\n0.084448 0.702161 0.999511 O\n0.702650 0.084937 0.000489 O\n0.915552 0.915063 0.617713 O\n0.297350 0.297839 0.382287 O\n",
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{
"id": "mp-554138",
"created_at": "2022-09-04T14:41:02.024250Z",
"structure_string": "Pr8 Sb4 O20 F4\n1.0\n6.692314 0.000000 0.000000\n0.000000 7.105350 0.000000\n0.000000 0.644733 10.216214\nPr Sb O F\n8 4 20 4\ndirect\n0.749490 0.372301 0.535007 Pr\n0.568975 0.122807 0.965444 Pr\n0.068975 0.877193 0.034556 Pr\n0.378595 0.130512 0.338627 Pr\n0.439030 0.627328 0.839166 Pr\n0.939030 0.372672 0.160834 Pr\n0.878595 0.869488 0.661373 Pr\n0.249490 0.627699 0.464993 Pr\n0.809575 0.887204 0.322571 Sb\n0.309575 0.112796 0.677429 Sb\n0.012842 0.390397 0.821578 Sb\n0.512842 0.609603 0.178422 Sb\n0.311603 0.300245 0.825021 O\n0.729299 0.048242 0.464392 O\n0.587133 0.055800 0.727581 O\n0.010254 0.199456 0.676394 O\n0.091147 0.552298 0.963891 O\n0.893705 0.690472 0.461447 O\n0.087133 0.944200 0.272419 O\n0.229299 0.951758 0.535608 O\n0.115841 0.584625 0.687991 O\n0.717062 0.082789 0.186407 O\n0.742180 0.465081 0.767017 O\n0.423923 0.806000 0.041610 O\n0.591147 0.447702 0.036109 O\n0.811603 0.699755 0.174979 O\n0.615841 0.415375 0.312009 O\n0.217062 0.917211 0.813593 O\n0.510254 0.800544 0.323606 O\n0.393705 0.309528 0.538553 O\n0.923923 0.194000 0.958390 O\n0.242180 0.534919 0.232983 O\n0.037927 0.324268 0.392170 F\n0.537927 0.675732 0.607830 F\n0.776921 0.831388 0.893079 F\n0.276921 0.168612 0.106921 F\n",
"nsites": 36,
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{
"id": "mp-1023482",
"created_at": "2022-09-04T14:41:02.030477Z",
"structure_string": "Mg12 Al2 Cu2\n1.0\n4.890824 0.000000 0.000000\n0.000000 6.120511 0.000000\n0.000000 0.000000 10.571071\nMg Al Cu\n12 2 2\ndirect\n0.000000 0.258429 0.087539 Mg\n0.000000 0.741571 0.087539 Mg\n0.000000 0.500000 0.832583 Mg\n0.500000 0.246750 0.914118 Mg\n0.500000 0.753250 0.914118 Mg\n0.500000 0.500000 0.667122 Mg\n0.000000 0.758429 0.587539 Mg\n0.000000 0.241571 0.587539 Mg\n0.000000 0.000000 0.332583 Mg\n0.500000 0.746750 0.414118 Mg\n0.500000 0.253250 0.414118 Mg\n0.500000 0.000000 0.167122 Mg\n0.000000 0.500000 0.328520 Al\n0.000000 0.000000 0.828520 Al\n0.500000 0.500000 0.168460 Cu\n0.500000 0.000000 0.668460 Cu\n",
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{
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