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{
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"results": [
{
"id": "mp-705007",
"created_at": "2022-09-04T14:44:09.308634Z",
"structure_string": "Li4 Mo4 P16 O48\n1.0\n13.219565 0.000000 0.000000\n0.000000 7.619487 0.000000\n0.000000 7.533638 9.608005\nLi Mo P O\n4 4 16 48\ndirect\n0.713006 0.304563 0.547928 Li\n0.286994 0.695437 0.452072 Li\n0.786994 0.304563 0.047928 Li\n0.213006 0.695437 0.952072 Li\n0.276273 0.071433 0.515693 Mo\n0.776273 0.928567 0.984307 Mo\n0.223727 0.071433 0.015693 Mo\n0.723727 0.928567 0.484307 Mo\n0.357876 0.190494 0.216183 P\n0.908668 0.658103 0.757818 P\n0.642124 0.809506 0.783817 P\n0.422009 0.918235 0.773869 P\n0.577991 0.081765 0.226131 P\n0.408668 0.341897 0.742182 P\n0.922009 0.081765 0.726131 P\n0.077991 0.918235 0.273869 P\n0.142124 0.190494 0.716183 P\n0.871008 0.444653 0.259333 P\n0.628992 0.444653 0.759333 P\n0.591332 0.658103 0.257818 P\n0.128992 0.555347 0.740667 P\n0.091332 0.341897 0.242182 P\n0.371008 0.555347 0.240667 P\n0.857876 0.809506 0.283817 P\n0.053376 0.169467 0.215978 O\n0.872088 0.453297 0.891574 O\n0.847063 0.982560 0.126778 O\n0.347753 0.801643 0.889506 O\n0.349333 0.437824 0.169700 O\n0.782222 0.820808 0.370341 O\n0.847753 0.198357 0.610494 O\n0.150667 0.437824 0.669700 O\n0.627912 0.453297 0.391574 O\n0.853890 0.611819 0.104134 O\n0.467638 0.192195 0.162487 O\n0.652247 0.198357 0.110494 O\n0.595167 0.075555 0.350808 O\n0.309944 0.765079 0.165598 O\n0.353890 0.388181 0.395866 O\n0.809944 0.234921 0.334402 O\n0.487711 0.613035 0.207428 O\n0.967638 0.807805 0.337513 O\n0.152937 0.017440 0.873222 O\n0.217778 0.179192 0.629659 O\n0.650667 0.562176 0.830300 O\n0.849333 0.562176 0.330300 O\n0.146110 0.388181 0.895866 O\n0.095167 0.924445 0.149192 O\n0.372088 0.546703 0.608426 O\n0.446624 0.169467 0.715978 O\n0.032362 0.192195 0.662487 O\n0.553376 0.830533 0.284022 O\n0.987711 0.386965 0.292572 O\n0.152247 0.801643 0.389506 O\n0.156581 0.224870 0.369409 O\n0.343419 0.224870 0.869409 O\n0.717778 0.820808 0.870341 O\n0.652937 0.982560 0.626778 O\n0.404833 0.924445 0.649192 O\n0.512289 0.386965 0.792572 O\n0.946624 0.830533 0.784022 O\n0.904833 0.075555 0.850808 O\n0.646110 0.611819 0.604134 O\n0.656581 0.775130 0.130591 O\n0.012289 0.613035 0.707428 O\n0.127912 0.546703 0.108426 O\n0.843419 0.775130 0.630591 O\n0.190056 0.765079 0.665598 O\n0.532362 0.807805 0.837513 O\n0.282222 0.179192 0.129659 O\n0.690056 0.234921 0.834402 O\n0.347063 0.017440 0.373222 O\n",
"nsites": 72,
"nelements": 4,
"elements": [
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"Mo",
"P",
"O"
],
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"density": 2.874136159950611,
"density_atomic": 0.0743971637171488,
"volume": 967.7788292271115,
"volume_molar": 8.09458379743565,
"formula_full": "Li4 Mo4 P16 O48",
"formula_reduced": "LiMo(PO3)4",
"formula_anonymous": "ABC4D12",
"energy": -558.12109192,
"energy_per_atom": -7.751681832222222,
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"energy_uncorrected": -512.33709192,
"band_gap": 3.8685,
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"updated_at": "2021-11-28T01:36:26.252000Z",
"spacegroup": 14
},
{
"id": "mp-755502",
"created_at": "2022-09-04T14:44:09.840291Z",
"structure_string": "Mn6 O2 F10\n1.0\n4.867542 0.000000 0.000000\n0.295322 5.791820 0.000000\n0.143167 0.420119 8.191541\nMn O F\n6 2 10\ndirect\n0.469556 0.345181 0.687413 Mn\n0.530444 0.654819 0.312587 Mn\n0.500000 0.000000 0.000000 Mn\n0.996831 0.166240 0.336586 Mn\n0.000000 0.500000 0.000000 Mn\n0.003169 0.833760 0.663414 Mn\n0.706685 0.715845 0.084834 O\n0.293315 0.284155 0.915166 O\n0.793416 0.214373 0.104696 F\n0.802616 0.865243 0.433405 F\n0.814474 0.528384 0.767898 F\n0.690046 0.030375 0.775414 F\n0.687290 0.360761 0.450214 F\n0.309954 0.969625 0.224586 F\n0.312710 0.639239 0.549786 F\n0.185526 0.471616 0.232102 F\n0.206584 0.785627 0.895304 F\n0.197384 0.134757 0.566595 F\n",
"nsites": 18,
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"elements": [
"Mn",
"O",
"F"
],
"chemical_system": "F-Mn-O",
"density": 3.9663562837555455,
"density_atomic": 0.07794389993262603,
"volume": 230.9353267614147,
"volume_molar": 7.726250245632413,
"formula_full": "Mn6 O2 F10",
"formula_reduced": "Mn3OF5",
"formula_anonymous": "AB3C5",
"energy": -133.05515737,
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"updated_at": "2021-11-28T01:36:34.277000Z",
"spacegroup": 2
},
{
"id": "mp-1041041",
"created_at": "2022-09-04T14:44:10.060967Z",
"structure_string": "Ca4 Cu8 Sb8 O32\n1.0\n9.121615 0.000000 0.000000\n0.000000 6.690584 0.000000\n0.000000 0.504927 12.713036\nCa Cu Sb O\n4 8 8 32\ndirect\n0.165811 0.124868 0.034898 Ca\n0.834189 0.875132 0.965102 Ca\n0.665811 0.875132 0.465102 Ca\n0.334189 0.124868 0.534898 Ca\n0.180831 0.757238 0.848902 Cu\n0.055700 0.392268 0.629012 Cu\n0.944300 0.607732 0.370988 Cu\n0.819169 0.242762 0.151098 Cu\n0.319169 0.757238 0.348902 Cu\n0.444300 0.392268 0.129012 Cu\n0.680831 0.242762 0.651098 Cu\n0.555700 0.607732 0.870988 Cu\n0.458828 0.091256 0.838969 Sb\n0.041172 0.091256 0.338969 Sb\n0.085350 0.599038 0.142374 Sb\n0.958828 0.908744 0.661031 Sb\n0.914650 0.400962 0.857626 Sb\n0.585350 0.400962 0.357626 Sb\n0.414650 0.599038 0.642374 Sb\n0.541172 0.908744 0.161031 Sb\n0.238044 0.016520 0.376759 O\n0.004607 0.666049 0.594152 O\n0.573893 0.194119 0.463888 O\n0.073893 0.805881 0.036112 O\n0.261956 0.016520 0.876759 O\n0.761956 0.983480 0.623241 O\n0.097271 0.105954 0.609948 O\n0.885711 0.511163 0.144524 O\n0.614289 0.511163 0.644524 O\n0.879388 0.312266 0.714568 O\n0.379388 0.687734 0.785432 O\n0.114289 0.488837 0.855476 O\n0.902729 0.894046 0.390052 O\n0.519755 0.863790 0.309819 O\n0.263595 0.428314 0.595863 O\n0.236405 0.428314 0.095863 O\n0.019755 0.136210 0.190181 O\n0.385711 0.488837 0.355476 O\n0.480245 0.136210 0.690181 O\n0.426107 0.805881 0.536112 O\n0.495393 0.666049 0.094152 O\n0.120612 0.687734 0.285432 O\n0.738044 0.983480 0.123241 O\n0.402729 0.105954 0.109948 O\n0.926107 0.194119 0.963888 O\n0.763595 0.571686 0.904137 O\n0.995393 0.333951 0.405848 O\n0.504607 0.333951 0.905848 O\n0.597271 0.894046 0.890052 O\n0.736405 0.571686 0.404137 O\n0.620612 0.312266 0.214568 O\n0.980245 0.863790 0.809819 O\n",
"nsites": 52,
"nelements": 4,
"elements": [
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"Cu",
"Sb",
"O"
],
"chemical_system": "Ca-Cu-O-Sb",
"density": 4.611679213303414,
"density_atomic": 0.06702214165843001,
"volume": 775.8630015885126,
"volume_molar": 8.985300396234857,
"formula_full": "Ca4 Cu8 Sb8 O32",
"formula_reduced": "CaCu2(SbO4)2",
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"energy": -320.33714412,
"energy_per_atom": -6.160329694615385,
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"energy_uncorrected": -298.35314412,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:36:27.899000Z",
"spacegroup": 14
},
{
"id": "mp-9610",
"created_at": "2022-09-04T14:44:10.739512Z",
"structure_string": "Li2 C1 N2\n1.0\n-1.859369 1.859369 4.376202\n1.859369 -1.859369 4.376202\n1.859369 1.859369 -4.376202\nLi C N\n2 1 2\ndirect\n0.250000 0.750000 0.500000 Li\n0.750000 0.250000 0.500000 Li\n0.000000 0.000000 0.000000 C\n0.141405 0.141405 0.000000 N\n0.858595 0.858595 0.000000 N\n",
"nsites": 5,
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"elements": [
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"N"
],
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"density": 1.4791032335562377,
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"volume": 60.5185513406173,
"volume_molar": 7.289024695289681,
"formula_full": "Li2 C1 N2",
"formula_reduced": "Li2CN2",
"formula_anonymous": "AB2C2",
"energy": -33.91420556,
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"updated_at": "2021-11-28T01:36:28.099000Z",
"spacegroup": 139
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{
"id": "mp-1204532",
"created_at": "2022-09-04T14:44:08.316566Z",
"structure_string": "V4 Bi8 O24\n1.0\n7.843807 0.000000 0.000000\n0.000000 6.982969 0.000000\n0.000000 3.311055 10.396014\nV Bi O\n4 8 24\ndirect\n0.050128 0.878493 0.333786 V\n0.550128 0.121507 0.166214 V\n0.949872 0.121507 0.666214 V\n0.449872 0.878493 0.833786 V\n0.896156 0.734722 0.986251 Bi\n0.396156 0.265278 0.513749 Bi\n0.103844 0.265278 0.013749 Bi\n0.603844 0.734722 0.486251 Bi\n0.333040 0.620792 0.162311 Bi\n0.833040 0.379208 0.337689 Bi\n0.666960 0.379208 0.837689 Bi\n0.166960 0.620792 0.662311 Bi\n0.099321 0.518297 0.090590 O\n0.599321 0.481703 0.409410 O\n0.900679 0.481703 0.909410 O\n0.400679 0.518297 0.590590 O\n0.751159 0.585375 0.155171 O\n0.251159 0.414625 0.344829 O\n0.248841 0.414625 0.844829 O\n0.748841 0.585375 0.655171 O\n0.127782 0.820807 0.198090 O\n0.627782 0.179193 0.301910 O\n0.872218 0.179193 0.801910 O\n0.372218 0.820807 0.698090 O\n0.199162 0.857230 0.457092 O\n0.699162 0.142770 0.042908 O\n0.800838 0.142770 0.542908 O\n0.300838 0.857230 0.957092 O\n0.882830 0.712743 0.401944 O\n0.382830 0.287257 0.098056 O\n0.117170 0.287257 0.598056 O\n0.617170 0.712743 0.901944 O\n0.981917 0.124312 0.273244 O\n0.481917 0.875688 0.226756 O\n0.018083 0.875688 0.726756 O\n0.518083 0.124312 0.773244 O\n",
"nsites": 36,
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"volume": 569.4215102573869,
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"formula_full": "V4 Bi8 O24",
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"energy": -251.72178079,
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"spacegroup": 14
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{
"id": "mp-758498",
"created_at": "2022-09-04T14:44:08.323728Z",
"structure_string": "Li4 Cu2 Si2 O8\n1.0\n5.456323 0.000000 0.000000\n0.000000 5.010940 0.000000\n0.000000 4.765358 6.113074\nLi Cu Si O\n4 2 2 8\ndirect\n0.825024 0.493420 0.999130 Li\n0.347436 0.246475 0.252962 Li\n0.174976 0.493420 0.499130 Li\n0.652564 0.246475 0.752962 Li\n0.169323 0.985705 0.014495 Cu\n0.830677 0.985705 0.514495 Cu\n0.680860 0.739277 0.252635 Si\n0.319140 0.739277 0.752635 Si\n0.820376 0.064577 0.031030 O\n0.395188 0.850390 0.250390 O\n0.681437 0.411738 0.254713 O\n0.822593 0.625758 0.477876 O\n0.179624 0.064577 0.531030 O\n0.604812 0.850390 0.750390 O\n0.318563 0.411738 0.754713 O\n0.177407 0.625758 0.977876 O\n",
"nsites": 16,
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"elements": [
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"density": 3.3682033858875533,
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"volume": 167.1394340090699,
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"formula_full": "Li4 Cu2 Si2 O8",
"formula_reduced": "Li2CuSiO4",
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"energy": -103.48005049,
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{
"id": "mp-1205359",
"created_at": "2022-09-04T14:44:08.329871Z",
"structure_string": "Ba2 U1 Cu1 O6\n1.0\n-2.912920 2.912920 4.513658\n2.912920 -2.912920 4.513658\n2.912920 2.912920 -4.513658\nBa U Cu O\n2 1 1 6\ndirect\n0.250000 0.750000 0.500000 Ba\n0.750000 0.250000 0.500000 Ba\n0.000000 0.000000 0.000000 U\n0.500000 0.500000 0.000000 Cu\n0.225940 0.225940 0.000000 O\n0.774060 0.774060 0.000000 O\n0.237056 0.274026 0.511082 O\n0.762944 0.725974 0.488918 O\n0.274026 0.762944 0.036970 O\n0.725974 0.237056 0.963030 O\n",
"nsites": 10,
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],
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"formula_full": "Ba2 U1 Cu1 O6",
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"energy": -78.80803822,
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{
"id": "mp-1027814",
"created_at": "2022-09-04T14:44:08.335897Z",
"structure_string": "Mg14 Nb1 Fe1\n1.0\n6.280553 0.129769 0.000000\n-3.027893 5.244464 0.000000\n0.000000 0.000000 9.955014\nMg Nb Fe\n14 1 1\ndirect\n0.165353 0.332676 0.625000 Mg\n0.168788 0.834393 0.625000 Mg\n0.657762 0.334382 0.125000 Mg\n0.661743 0.328855 0.625000 Mg\n0.657762 0.823380 0.125000 Mg\n0.661743 0.832887 0.625000 Mg\n0.328780 0.166509 0.357930 Mg\n0.328780 0.166509 0.892070 Mg\n0.328780 0.662272 0.357930 Mg\n0.328780 0.662272 0.892070 Mg\n0.856791 0.178396 0.356764 Mg\n0.856791 0.178396 0.893236 Mg\n0.844987 0.672494 0.374559 Mg\n0.844987 0.672494 0.875441 Mg\n0.145805 0.822902 0.125000 Nb\n0.162366 0.331182 0.125000 Fe\n",
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],
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"volume": 331.8111764539517,
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"formula_full": "Mg14 Nb1 Fe1",
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},
{
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"formula_full": "Cd4 Ga8 O16",
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},
{
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{
"id": "mp-776588",
"created_at": "2022-09-04T14:44:08.360095Z",
"structure_string": "Li6 Mn3 V3 P6 O24 F6\n1.0\n5.239003 0.000000 0.000000\n-1.975881 7.235578 0.000000\n-1.084289 -1.177885 14.660725\nLi Mn V P O F\n6 3 3 6 24 6\ndirect\n0.060051 0.330774 0.142698 Li\n0.391607 0.666419 0.477081 Li\n0.728408 0.995188 0.808474 Li\n0.273592 0.001679 0.189780 Li\n0.605264 0.335893 0.525717 Li\n0.937795 0.667435 0.856791 Li\n0.995700 0.996943 0.500413 Mn\n0.665358 0.665806 0.666742 Mn\n0.668622 0.669008 0.166270 Mn\n0.004066 0.002575 0.999503 V\n0.334310 0.332804 0.833859 V\n0.333426 0.333350 0.333312 V\n0.262663 0.941235 0.706780 P\n0.069457 0.388922 0.626836 P\n0.405904 0.724077 0.960212 P\n0.597289 0.278759 0.040956 P\n0.927686 0.611328 0.371893 P\n0.738801 0.056075 0.293489 P\n0.084176 0.779202 0.439438 O\n0.231000 0.860287 0.946282 O\n0.241542 0.992440 0.607883 O\n0.089499 0.338823 0.725340 O\n0.100724 0.473262 0.383919 O\n0.251407 0.553659 0.895122 O\n0.017699 0.144110 0.260875 O\n0.437878 0.804445 0.721442 O\n0.350259 0.476797 0.593503 O\n0.425332 0.673221 0.059204 O\n0.582818 0.888220 0.226204 O\n0.686282 0.814724 0.927471 O\n0.316655 0.189249 0.073441 O\n0.415133 0.111563 0.772174 O\n0.575912 0.327691 0.942102 O\n0.649257 0.522774 0.404573 O\n0.565259 0.193653 0.281509 O\n0.981263 0.853014 0.740316 O\n0.751101 0.448086 0.107229 O\n0.892353 0.525038 0.613372 O\n0.911437 0.663695 0.273156 O\n0.756370 0.004988 0.392590 O\n0.772770 0.142957 0.053374 O\n0.916750 0.220018 0.559825 O\n0.024354 0.151417 0.887427 F\n0.343889 0.476149 0.225189 F\n0.323163 0.190892 0.441537 F\n0.673062 0.816782 0.552448 F\n0.643368 0.507491 0.783512 F\n0.989287 0.857086 0.108735 F\n",
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"formula_full": "Li6 Mn3 V3 P6 O24 F6",
"formula_reduced": "Li2MnVP2(O4F)2",
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{
"id": "mp-12531",
"created_at": "2022-09-04T14:44:08.362475Z",
"structure_string": "Sn4 As3\n1.0\n12.265823 -2.079018 0.000000\n12.265823 2.079018 0.000000\n11.913436 0.000000 3.583681\nSn As\n4 3\ndirect\n0.364971 0.364971 0.364971 Sn\n0.635029 0.635029 0.635029 Sn\n0.210562 0.210562 0.210562 Sn\n0.789438 0.789438 0.789438 Sn\n0.929716 0.929716 0.929716 As\n0.500000 0.500000 0.500000 As\n0.070284 0.070284 0.070284 As\n",
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"density": 6.356054250269224,
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"volume": 182.7739436823832,
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"formula_full": "Sn4 As3",
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]
}