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{
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{
"id": "mp-777269",
"created_at": "2022-09-04T14:40:34.306646Z",
"structure_string": "Li2 V6 O2 F22\n1.0\n5.253806 0.000000 0.000000\n0.000000 5.402757 0.000000\n0.000000 2.663254 15.388140\nLi V O F\n2 6 2 22\ndirect\n0.719709 0.290520 0.992143 Li\n0.219709 0.709480 0.007857 Li\n0.491682 0.902056 0.173904 V\n0.000564 0.749854 0.500119 V\n0.525849 0.575379 0.825436 V\n0.991682 0.097944 0.826096 V\n0.025849 0.424621 0.174564 V\n0.500564 0.250146 0.499881 V\n0.778320 0.361070 0.854763 O\n0.278320 0.638930 0.145237 O\n0.195259 0.458894 0.476650 F\n0.285194 0.313069 0.804737 F\n0.695259 0.541106 0.523350 F\n0.072643 0.020349 0.944627 F\n0.086093 0.675563 0.611009 F\n0.424797 0.862277 0.285154 F\n0.917433 0.820487 0.388998 F\n0.574831 0.673142 0.711581 F\n0.572643 0.979651 0.055373 F\n0.202387 0.126309 0.147070 F\n0.306049 0.959537 0.476748 F\n0.212332 0.803107 0.817202 F\n0.712332 0.196893 0.182798 F\n0.806049 0.040463 0.523252 F\n0.431801 0.511921 0.950652 F\n0.074831 0.326858 0.288419 F\n0.417433 0.179513 0.611002 F\n0.924797 0.137723 0.714846 F\n0.931801 0.488079 0.049348 F\n0.586093 0.324437 0.388991 F\n0.702387 0.873691 0.852930 F\n0.785194 0.686931 0.195263 F\n",
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"formula_full": "Li2 V6 O2 F22",
"formula_reduced": "LiV3OF11",
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"updated_at": "2021-11-28T01:35:07.075000Z",
"spacegroup": 4
},
{
"id": "mp-1111835",
"created_at": "2022-09-04T14:40:34.309513Z",
"structure_string": "Cs2 Li1 Sb1 Br6\n1.0\n0.000000 5.629388 5.629388\n5.629388 0.000000 5.629388\n5.629388 5.629388 0.000000\nCs Li Sb Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Sb\n0.748858 0.251142 0.251142 Br\n0.251142 0.251142 0.748858 Br\n0.251142 0.748858 0.748858 Br\n0.251142 0.748858 0.251142 Br\n0.748858 0.251142 0.748858 Br\n0.748858 0.748858 0.251142 Br\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Cs",
"Li",
"Sb",
"Br"
],
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"density": 4.067383612777452,
"density_atomic": 0.028027635142374704,
"volume": 356.7907156348378,
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"formula_full": "Cs2 Li1 Sb1 Br6",
"formula_reduced": "Cs2LiSbBr6",
"formula_anonymous": "ABC2D6",
"energy": -33.96910156,
"energy_per_atom": -3.3969101559999997,
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"updated_at": "2021-11-28T01:34:59.524000Z",
"spacegroup": 225
},
{
"id": "mp-1374684",
"created_at": "2022-09-04T14:40:34.310641Z",
"structure_string": "Mg6 Ni4 O14\n1.0\n2.483658 -8.757585 0.000000\n2.483658 8.757585 0.000000\n0.000000 0.000000 5.197311\nMg Ni O\n6 4 14\ndirect\n0.223366 0.223366 0.324703 Mg\n0.776634 0.776634 0.824703 Mg\n0.050130 0.434418 0.171693 Mg\n0.949870 0.565582 0.671693 Mg\n0.434418 0.050130 0.171693 Mg\n0.565582 0.949870 0.671693 Mg\n0.849052 0.644505 0.250667 Ni\n0.150948 0.355495 0.750667 Ni\n0.355495 0.150948 0.750667 Ni\n0.644505 0.849052 0.250667 Ni\n0.659777 0.065433 0.292984 O\n0.340223 0.934567 0.792984 O\n0.934567 0.340223 0.792984 O\n0.065433 0.659777 0.292984 O\n0.414538 0.686777 0.959947 O\n0.585462 0.313223 0.459947 O\n0.313223 0.585462 0.459947 O\n0.686777 0.414538 0.959947 O\n0.986026 0.136266 0.057773 O\n0.013974 0.863734 0.557773 O\n0.612126 0.612126 0.189168 O\n0.387874 0.387874 0.689168 O\n0.136266 0.986026 0.057773 O\n0.863734 0.013974 0.557773 O\n",
"nsites": 24,
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"elements": [
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],
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"density": 4.4404699671257575,
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"volume": 226.09182282763703,
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"formula_full": "Mg6 Ni4 O14",
"formula_reduced": "Mg3Ni2O7",
"formula_anonymous": "A2B3C7",
"energy": -145.81431672,
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"updated_at": "2021-11-28T01:34:56.969000Z",
"spacegroup": 36
},
{
"id": "mp-1021169",
"created_at": "2022-09-04T14:40:34.311549Z",
"structure_string": "Ce2 Mg12 Mo2\n1.0\n4.767713 0.000000 0.000000\n0.000000 6.408873 0.000000\n0.000000 0.000000 11.706870\nCe Mg Mo\n2 12 2\ndirect\n0.000000 0.500000 0.295250 Ce\n0.000000 0.000000 0.795250 Ce\n0.000000 0.745063 0.071125 Mg\n0.000000 0.254937 0.071125 Mg\n0.000000 0.000000 0.335271 Mg\n0.500000 0.246354 0.426028 Mg\n0.500000 0.753646 0.426028 Mg\n0.500000 0.000000 0.174618 Mg\n0.000000 0.245063 0.571125 Mg\n0.000000 0.754937 0.571125 Mg\n0.000000 0.500000 0.835271 Mg\n0.500000 0.746354 0.926028 Mg\n0.500000 0.253646 0.926028 Mg\n0.500000 0.500000 0.674618 Mg\n0.500000 0.500000 0.200555 Mo\n0.500000 0.000000 0.700555 Mo\n",
"nsites": 16,
"nelements": 3,
"elements": [
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"Mg",
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],
"chemical_system": "Ce-Mg-Mo",
"density": 3.5455226547733067,
"density_atomic": 0.04472881750510342,
"volume": 357.71122270725016,
"volume_molar": 13.463670841092306,
"formula_full": "Ce2 Mg12 Mo2",
"formula_reduced": "CeMg6Mo",
"formula_anonymous": "ABC6",
"energy": -49.82266729,
"energy_per_atom": -3.113916705625,
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"updated_at": "2021-11-28T01:35:04.338000Z",
"spacegroup": 38
},
{
"id": "mp-1223151",
"created_at": "2022-09-04T14:40:34.313968Z",
"structure_string": "La2 Ti2 Cu1 O8\n1.0\n3.749214 0.000000 0.000000\n0.000000 3.749214 0.000000\n0.000000 0.000000 12.163033\nLa Ti Cu O\n2 2 1 8\ndirect\n0.000000 0.500000 0.380703 La\n0.500000 0.000000 0.619297 La\n0.000000 0.500000 0.802344 Ti\n0.500000 0.000000 0.197656 Ti\n0.500000 0.500000 0.000000 Cu\n0.000000 0.500000 0.951121 O\n0.500000 0.000000 0.048879 O\n0.000000 0.500000 0.576748 O\n0.500000 0.000000 0.423252 O\n0.500000 0.500000 0.237759 O\n0.000000 0.000000 0.758335 O\n0.500000 0.500000 0.762241 O\n0.000000 0.000000 0.241665 O\n",
"nsites": 13,
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"elements": [
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"O"
],
"chemical_system": "Cu-La-O-Ti",
"density": 5.488345052610368,
"density_atomic": 0.07603630553564544,
"volume": 170.97095799723812,
"volume_molar": 7.920085961010889,
"formula_full": "La2 Ti2 Cu1 O8",
"formula_reduced": "La2Ti2CuO8",
"formula_anonymous": "AB2C2D8",
"energy": -111.49497006999998,
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"updated_at": "2021-11-28T01:35:03.043000Z",
"spacegroup": 115
},
{
"id": "mp-727395",
"created_at": "2022-09-04T14:40:34.261195Z",
"structure_string": "Sr4 La4 Mn4 Sb4 O24\n1.0\n-0.039860 -0.000013 8.147130\n5.727320 5.857476 0.032402\n-5.726022 5.856209 -0.032415\nSr La Mn Sb O\n4 4 4 4 24\ndirect\n0.249317 0.023568 0.014649 Sr\n0.249317 0.523567 0.514647 Sr\n0.749317 0.485346 0.976424 Sr\n0.749318 0.985347 0.476422 Sr\n0.247564 0.518855 0.032316 La\n0.247564 0.018855 0.532312 La\n0.747571 0.967698 0.981167 La\n0.747574 0.467702 0.481162 La\n0.499538 0.246441 0.247689 Mn\n0.999532 0.752319 0.253554 Mn\n0.499540 0.746440 0.747688 Mn\n0.999532 0.252320 0.753554 Mn\n0.499861 0.251159 0.751639 Sb\n0.499862 0.751159 0.251639 Sb\n0.999860 0.748365 0.748837 Sb\n0.999860 0.248365 0.248837 Sb\n0.760036 0.305105 0.227488 O\n0.760037 0.805106 0.727488 O\n0.260042 0.772508 0.194894 O\n0.260044 0.272508 0.694893 O\n0.048322 0.487918 0.283400 O\n0.048323 0.987917 0.783401 O\n0.548283 0.716606 0.012048 O\n0.548283 0.216607 0.512048 O\n0.459602 0.509832 0.286190 O\n0.459602 0.009833 0.786190 O\n0.959624 0.713828 0.990211 O\n0.959623 0.213828 0.490211 O\n0.047831 0.296289 0.010448 O\n0.047829 0.796289 0.510448 O\n0.547858 0.489530 0.703685 O\n0.547858 0.989532 0.203684 O\n0.449220 0.300198 0.987413 O\n0.449220 0.800199 0.487414 O\n0.949190 0.512609 0.699767 O\n0.949191 0.012607 0.199768 O\n0.738706 0.213925 0.812106 O\n0.738707 0.713926 0.312105 O\n0.238722 0.687896 0.786082 O\n0.238722 0.187897 0.286081 O\n",
"nsites": 40,
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"formula_full": "Sr4 La4 Mn4 Sb4 O24",
"formula_reduced": "SrLaMnSbO6",
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"energy": -311.14225493000004,
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{
"id": "mp-1218331",
"created_at": "2022-09-04T14:40:33.946990Z",
"structure_string": "Sr3 Ca1 Si8\n1.0\n4.619902 -4.592092 0.000000\n4.619902 4.592092 0.000000\n0.055451 0.000000 6.513657\nSr Ca Si\n3 1 8\ndirect\n0.251129 0.748871 0.000000 Sr\n0.000000 0.251129 0.748871 Sr\n0.748871 0.000000 0.251129 Sr\n0.500000 0.500000 0.500000 Ca\n0.204870 0.204870 0.204870 Si\n0.546815 0.051352 0.699980 Si\n0.699980 0.546815 0.051352 Si\n0.051352 0.699980 0.546815 Si\n0.795130 0.795130 0.795130 Si\n0.300020 0.948648 0.453185 Si\n0.948648 0.453185 0.300020 Si\n0.453185 0.300020 0.948648 Si\n",
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{
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"structure_string": "Al1 V4 Cu3 O12\n1.0\n3.677574 -5.214179 0.000000\n3.677574 5.214179 0.000000\n-3.715251 0.000000 5.187401\nAl V Cu O\n1 4 3 12\ndirect\n0.000000 0.000000 0.000000 Al\n0.500000 0.000000 0.000000 V\n0.500000 0.500000 0.500000 V\n0.000000 0.000000 0.500000 V\n0.000000 0.500000 0.000000 V\n0.000000 0.500000 0.500000 Cu\n0.500000 0.000000 0.500000 Cu\n0.500000 0.500000 0.000000 Cu\n0.289233 0.118078 0.821800 O\n0.710767 0.881922 0.178200 O\n0.706418 0.530955 0.829607 O\n0.881922 0.178200 0.710767 O\n0.821800 0.289233 0.118078 O\n0.170393 0.293582 0.469045 O\n0.469045 0.170393 0.293582 O\n0.178200 0.710767 0.881922 O\n0.293582 0.469045 0.170393 O\n0.118078 0.821800 0.289233 O\n0.829607 0.706418 0.530955 O\n0.530955 0.829607 0.706418 O\n",
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"formula_full": "Al1 V4 Cu3 O12",
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{
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"structure_string": "V4 P12 O36\n1.0\n8.491205 0.000000 0.000000\n0.000000 8.558030 0.000000\n0.000000 0.000000 9.061023\nV P O\n4 12 36\ndirect\n0.653509 0.629238 0.611065 V\n0.846491 0.370762 0.111065 V\n0.346491 0.129238 0.888935 V\n0.153509 0.870762 0.388935 V\n0.801439 0.687355 0.924947 P\n0.026151 0.684052 0.678702 P\n0.189122 0.530085 0.193884 P\n0.310878 0.469915 0.693884 P\n0.473849 0.315948 0.178702 P\n0.698561 0.312645 0.424947 P\n0.198561 0.187355 0.575053 P\n0.973849 0.184052 0.821298 P\n0.810878 0.030085 0.306116 P\n0.689122 0.969915 0.806116 P\n0.526151 0.815948 0.321298 P\n0.301439 0.812645 0.075053 P\n0.964358 0.734157 0.839515 O\n0.616579 0.684675 0.392873 O\n0.228787 0.639763 0.051051 O\n0.840438 0.616012 0.071171 O\n0.889314 0.621971 0.590624 O\n0.148474 0.630642 0.324324 O\n0.420400 0.598072 0.646621 O\n0.694458 0.593148 0.826346 O\n0.141629 0.545998 0.726623 O\n0.358371 0.454002 0.226623 O\n0.805542 0.406852 0.326346 O\n0.079600 0.401928 0.146621 O\n0.351526 0.369358 0.824324 O\n0.610686 0.378029 0.090624 O\n0.659562 0.383988 0.571171 O\n0.271213 0.360237 0.551051 O\n0.883421 0.315325 0.892873 O\n0.535642 0.265843 0.339515 O\n0.035642 0.234157 0.660485 O\n0.383421 0.184675 0.107127 O\n0.771213 0.139763 0.448949 O\n0.159562 0.116012 0.428829 O\n0.110686 0.121971 0.909376 O\n0.851526 0.130642 0.175676 O\n0.579600 0.098072 0.853379 O\n0.305542 0.093148 0.673654 O\n0.858371 0.045998 0.773377 O\n0.641629 0.954002 0.273377 O\n0.194458 0.906852 0.173654 O\n0.920400 0.901928 0.353379 O\n0.648474 0.869358 0.675676 O\n0.389314 0.878029 0.409376 O\n0.340438 0.883988 0.928829 O\n0.728787 0.860237 0.948949 O\n0.116579 0.815325 0.607127 O\n0.464358 0.765843 0.160485 O\n",
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{
"id": "mp-1175438",
"created_at": "2022-09-04T14:40:34.274061Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n5.888416 0.000000 0.000000\n-1.464005 -6.273004 0.000000\n-1.856709 0.111836 -7.588308\nLi Mn Co O\n9 2 5 16\ndirect\n0.621628 0.124000 0.867496 Li\n0.628786 0.633659 0.375503 Li\n0.868701 0.364829 0.621765 Li\n0.869098 0.875516 0.133301 Li\n0.131299 0.635171 0.378235 Li\n0.130902 0.124484 0.866699 Li\n0.378372 0.876000 0.132504 Li\n0.371214 0.366341 0.624497 Li\n0.500000 0.000000 0.500000 Li\n0.743380 0.248880 0.255004 Mn\n0.256620 0.751120 0.744996 Mn\n0.754479 0.750847 0.745164 Co\n0.000000 0.500000 0.000000 Co\n0.000000 0.000000 0.500000 Co\n0.245521 0.249153 0.254836 Co\n0.500000 0.500000 0.000000 Co\n0.455656 0.203121 0.064793 O\n0.440756 0.691898 0.587514 O\n0.711356 0.455840 0.817550 O\n0.702065 0.956411 0.315678 O\n0.964426 0.701891 0.562904 O\n0.934791 0.208555 0.082682 O\n0.177940 0.965085 0.322332 O\n0.207400 0.450925 0.821029 O\n0.822060 0.034915 0.677668 O\n0.792600 0.549075 0.178971 O\n0.035574 0.298109 0.437096 O\n0.065209 0.791445 0.917318 O\n0.288644 0.544160 0.182450 O\n0.297935 0.043589 0.684322 O\n0.544344 0.796879 0.935207 O\n0.559244 0.308102 0.412486 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
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"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.283209096209437,
"density_atomic": 0.11416447391369862,
"volume": 280.29735436077993,
"volume_molar": 5.274969133175677,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -209.47774874,
"energy_per_atom": -6.546179648125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -186.95974874,
"band_gap": 0.7386999999999997,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.999921,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:06.473000Z",
"spacegroup": 2
},
{
"id": "mp-1080350",
"created_at": "2022-09-04T14:40:34.275697Z",
"structure_string": "Ce3 Se6\n1.0\n5.509432 0.000000 0.000000\n-2.211722 6.928299 0.000000\n-2.033660 -2.649498 6.896472\nCe Se\n3 6\ndirect\n0.926888 0.430060 0.466668 Ce\n0.270116 0.688607 0.092019 Ce\n0.755737 0.985658 0.761250 Ce\n0.501917 0.071679 0.424390 Se\n0.810933 0.337726 0.069972 Se\n0.481193 0.581489 0.439646 Se\n0.196048 0.838721 0.764376 Se\n0.809910 0.815356 0.066871 Se\n0.192259 0.334705 0.775808 Se\n",
"nsites": 9,
"nelements": 2,
"elements": [
"Ce",
"Se"
],
"chemical_system": "Ce-Se",
"density": 5.639994127241497,
"density_atomic": 0.03418866029428576,
"volume": 263.2451790310206,
"volume_molar": 17.61443913906896,
"formula_full": "Ce3 Se6",
"formula_reduced": "CeSe2",
"formula_anonymous": "AB2",
"energy": -55.31548843,
"energy_per_atom": -6.146165381111111,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -52.48348843,
"band_gap": 0.4606000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.8e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:01.687000Z",
"spacegroup": 1
},
{
"id": "mp-1178214",
"created_at": "2022-09-04T14:40:34.693846Z",
"structure_string": "Fe4 Sn4 O12\n1.0\n5.439315 -0.000009 -0.000067\n-0.000009 5.461441 0.000177\n-0.000018 0.000157 7.868700\nFe Sn O\n4 4 12\ndirect\n0.506949 0.464438 0.750075 Fe\n0.006986 0.035529 0.249948 Fe\n0.993034 0.964443 0.749910 Fe\n0.493002 0.535522 0.250050 Fe\n0.000075 0.500018 0.000001 Sn\n0.999909 0.500026 0.500020 Sn\n0.499954 0.000085 0.999994 Sn\n0.500142 0.999917 0.500008 Sn\n0.124195 0.415707 0.250017 O\n0.375791 0.915707 0.250004 O\n0.624251 0.084318 0.750014 O\n0.875732 0.584317 0.750048 O\n0.170591 0.174839 0.566667 O\n0.170542 0.174755 0.933337 O\n0.329513 0.674766 0.566632 O\n0.329337 0.674853 0.933293 O\n0.670581 0.325199 0.433433 O\n0.670599 0.325196 0.066613 O\n0.829419 0.825130 0.066561 O\n0.829399 0.825236 0.433374 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Fe",
"Sn",
"O"
],
"chemical_system": "Fe-O-Sn",
"density": 6.323950878236458,
"density_atomic": 0.0855609408474614,
"volume": 233.75152028372537,
"volume_molar": 7.038422790062946,
"formula_full": "Fe4 Sn4 O12",
"formula_reduced": "FeSnO3",
"formula_anonymous": "ABC3",
"energy": -145.76645887,
"energy_per_atom": -7.288322943500001,
"energy_above_hull": null,
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"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -128.49845887,
"band_gap": 1.0275,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.05e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:04.299000Z",
"spacegroup": 62
}
]
}