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{
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{
"id": "mp-1120728",
"created_at": "2022-09-04T14:43:10.050442Z",
"structure_string": "Ga4 Se4 Cl4\n1.0\n3.861142 0.000000 0.000000\n0.000000 5.661073 0.000000\n0.000000 0.000000 15.693245\nGa Se Cl\n4 4 4\ndirect\n0.500000 0.527246 0.192826 Ga\n0.000000 0.972754 0.692826 Ga\n0.000000 0.027246 0.307174 Ga\n0.500000 0.472754 0.807174 Ga\n0.500000 0.244269 0.673227 Se\n0.000000 0.744269 0.826773 Se\n0.000000 0.255731 0.173227 Se\n0.500000 0.755731 0.326773 Se\n0.500000 0.239004 0.917522 Cl\n0.000000 0.739004 0.582478 Cl\n0.500000 0.760996 0.082478 Cl\n0.000000 0.260996 0.417522 Cl\n",
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"spacegroup": 58
},
{
"id": "mp-1080135",
"created_at": "2022-09-04T14:43:11.759350Z",
"structure_string": "Sr2 Zn2 As2 F2\n1.0\n4.153937 0.000000 0.000000\n0.000000 4.153937 0.000000\n0.000000 0.000000 9.174868\nSr Zn As F\n2 2 2 2\ndirect\n0.000000 0.500000 0.846190 Sr\n0.500000 0.000000 0.153810 Sr\n0.500000 0.500000 0.500000 Zn\n0.000000 0.000000 0.500000 Zn\n0.000000 0.500000 0.329689 As\n0.500000 0.000000 0.670311 As\n0.500000 0.500000 0.000000 F\n0.000000 0.000000 0.000000 F\n",
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"volume": 158.31411441929237,
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"formula_full": "Sr2 Zn2 As2 F2",
"formula_reduced": "SrZnAsF",
"formula_anonymous": "ABCD",
"energy": -35.10233456,
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"updated_at": "2021-11-28T01:35:58.273000Z",
"spacegroup": 129
},
{
"id": "mp-1222357",
"created_at": "2022-09-04T14:43:10.060992Z",
"structure_string": "Li1 Ge3 Sb1 Te5\n1.0\n17.721132 -2.141503 0.000000\n17.721132 2.141503 0.000000\n17.462343 0.000000 3.700154\nLi Ge Sb Te\n1 3 1 5\ndirect\n0.104751 0.104751 0.104751 Li\n0.298425 0.298425 0.298425 Ge\n0.898797 0.898797 0.898797 Ge\n0.498166 0.498166 0.498166 Ge\n0.701661 0.701661 0.701661 Sb\n0.000088 0.000088 0.000088 Te\n0.602848 0.602848 0.602848 Te\n0.203377 0.203377 0.203377 Te\n0.802500 0.802500 0.802500 Te\n0.403188 0.403188 0.403188 Te\n",
"nsites": 10,
"nelements": 4,
"elements": [
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"Ge",
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],
"chemical_system": "Ge-Li-Sb-Te",
"density": 5.821812960304263,
"density_atomic": 0.03560738308187665,
"volume": 280.84063288239156,
"volume_molar": 16.912618223452466,
"formula_full": "Li1 Ge3 Sb1 Te5",
"formula_reduced": "LiGe3SbTe5",
"formula_anonymous": "ABC3D5",
"energy": -40.03873873,
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"energy_uncorrected": -37.92873873,
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"total_magnetization": 5.71e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:03.601000Z",
"spacegroup": 160
},
{
"id": "mp-40451",
"created_at": "2022-09-04T14:43:11.160127Z",
"structure_string": "Na2 Gd6 Ti4 Sb4 O28\n1.0\n7.323997 0.000000 0.000000\n0.000000 7.356838 0.000000\n0.000000 7.281607 10.378326\nNa Gd Ti Sb O\n2 6 4 4 28\ndirect\n0.500000 0.500000 0.500000 Na\n0.500000 0.500000 0.000000 Na\n0.267016 0.000000 0.750000 Gd\n0.732984 0.000000 0.250000 Gd\n0.254735 0.500000 0.750000 Gd\n0.745265 0.500000 0.250000 Gd\n0.000000 0.500000 0.000000 Gd\n0.000000 0.500000 0.500000 Gd\n0.000000 0.000000 0.000000 Ti\n0.000000 0.000000 0.500000 Ti\n0.239182 0.000000 0.250000 Ti\n0.760818 0.000000 0.750000 Ti\n0.245898 0.500000 0.250000 Sb\n0.500000 0.000000 0.500000 Sb\n0.754102 0.500000 0.750000 Sb\n0.500000 0.000000 0.000000 Sb\n0.239811 0.632684 0.868813 O\n0.053481 0.073288 0.122315 O\n0.232288 0.678303 0.322299 O\n0.760189 0.632684 0.368813 O\n0.249285 0.076627 0.923088 O\n0.045497 0.676181 0.122635 O\n0.550282 0.057228 0.632166 O\n0.045497 0.323819 0.377365 O\n0.946519 0.073288 0.622315 O\n0.249285 0.923373 0.576912 O\n0.750715 0.076627 0.423088 O\n0.767712 0.678303 0.822299 O\n0.053481 0.926712 0.377685 O\n0.954503 0.676181 0.622635 O\n0.544833 0.670563 0.628590 O\n0.954503 0.323819 0.877365 O\n0.544833 0.329437 0.871410 O\n0.449718 0.057228 0.132166 O\n0.767712 0.321697 0.677701 O\n0.750715 0.923373 0.076912 O\n0.946519 0.926712 0.877685 O\n0.455167 0.670563 0.128590 O\n0.550282 0.942772 0.867834 O\n0.455167 0.329437 0.371410 O\n0.760189 0.367316 0.131187 O\n0.232288 0.321697 0.177701 O\n0.449718 0.942772 0.367834 O\n0.239811 0.367316 0.631187 O\n",
"nsites": 44,
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"elements": [
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],
"chemical_system": "Gd-Na-O-Sb-Ti",
"density": 6.283362214416578,
"density_atomic": 0.07868392530630255,
"volume": 559.1993514395197,
"volume_molar": 7.653584561976127,
"formula_full": "Na2 Gd6 Ti4 Sb4 O28",
"formula_reduced": "NaGd3Ti2(SbO7)2",
"formula_anonymous": "AB2C2D3E14",
"energy": -411.37927403,
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"updated_at": "2021-11-28T01:36:05.998000Z",
"spacegroup": 13
},
{
"id": "mp-754051",
"created_at": "2022-09-04T14:43:11.168168Z",
"structure_string": "Li2 Fe2 F6\n1.0\n5.080455 -2.587427 0.000000\n5.080455 2.587427 0.000000\n3.762703 0.000000 4.283440\nLi Fe F\n2 2 6\ndirect\n0.144722 0.144722 0.144722 Li\n0.855278 0.855278 0.855278 Li\n0.346001 0.346001 0.346001 Fe\n0.653999 0.653999 0.653999 Fe\n0.941564 0.243915 0.564691 F\n0.435309 0.058436 0.756085 F\n0.756085 0.435309 0.058436 F\n0.243915 0.564691 0.941564 F\n0.564691 0.941564 0.243915 F\n0.058436 0.756085 0.435309 F\n",
"nsites": 10,
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"elements": [
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"Fe",
"F"
],
"chemical_system": "F-Fe-Li",
"density": 3.532436708983564,
"density_atomic": 0.08879869875116712,
"volume": 112.61426282858187,
"volume_molar": 6.781789423373557,
"formula_full": "Li2 Fe2 F6",
"formula_reduced": "LiFeF3",
"formula_anonymous": "ABC3",
"energy": -57.97996269000001,
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"updated_at": "2021-11-28T01:36:04.874000Z",
"spacegroup": 148
},
{
"id": "mp-1025733",
"created_at": "2022-09-04T14:43:10.069814Z",
"structure_string": "Te4 Mo3 Se2\n1.0\n1.739568 -3.013020 0.000000\n1.739568 3.013020 0.000000\n0.000000 0.000000 32.033640\nTe Mo Se\n4 3 2\ndirect\n0.000000 0.000000 0.404394 Te\n0.333333 0.666667 0.520894 Te\n0.333333 0.666667 0.635769 Te\n0.000000 0.000000 0.289488 Te\n0.000000 0.000000 0.115665 Mo\n0.000000 0.000000 0.578370 Mo\n0.333333 0.666667 0.346975 Mo\n0.333333 0.666667 0.064946 Se\n0.333333 0.666667 0.166339 Se\n",
"nsites": 9,
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"elements": [
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"Mo",
"Se"
],
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"density": 4.728145948792831,
"density_atomic": 0.026801728201481613,
"volume": 335.79924146467823,
"volume_molar": 22.469225546683564,
"formula_full": "Te4 Mo3 Se2",
"formula_reduced": "Te4Mo3Se2",
"formula_anonymous": "A2B3C4",
"energy": -58.17957678,
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"updated_at": "2021-11-28T01:36:04.763000Z",
"spacegroup": 156
},
{
"id": "mp-818535",
"created_at": "2022-09-04T14:43:08.010095Z",
"structure_string": "Rb8 Te4 Mo12 O60\n1.0\n9.926813 0.000000 0.000000\n0.000000 10.640958 0.000000\n0.000000 6.570417 15.871543\nRb Te Mo O\n8 4 12 60\ndirect\n0.131445 0.726120 0.244446 Rb\n0.631445 0.273880 0.255554 Rb\n0.868555 0.273880 0.755554 Rb\n0.368555 0.726120 0.744446 Rb\n0.137504 0.088530 0.588779 Rb\n0.637504 0.911470 0.911221 Rb\n0.862496 0.911470 0.411221 Rb\n0.362496 0.088530 0.088779 Rb\n0.140545 0.437329 0.938834 Te\n0.640545 0.562671 0.561166 Te\n0.859455 0.562671 0.061166 Te\n0.359455 0.437329 0.438834 Te\n0.244398 0.739829 0.991662 Mo\n0.744398 0.260171 0.508338 Mo\n0.755602 0.260171 0.008338 Mo\n0.255602 0.739829 0.491662 Mo\n0.995884 0.188120 0.160386 Mo\n0.495884 0.811880 0.339614 Mo\n0.004116 0.811880 0.839614 Mo\n0.504116 0.188120 0.660386 Mo\n0.242879 0.410498 0.157574 Mo\n0.742879 0.589502 0.342426 Mo\n0.757121 0.589502 0.842426 Mo\n0.257121 0.410498 0.657574 Mo\n0.023386 0.599987 0.098053 O\n0.523386 0.400013 0.401947 O\n0.976614 0.400013 0.901947 O\n0.476614 0.599987 0.598053 O\n0.140190 0.626539 0.914064 O\n0.640190 0.373461 0.585936 O\n0.859810 0.373461 0.085936 O\n0.359810 0.626539 0.414064 O\n0.139900 0.342114 0.057232 O\n0.639900 0.657886 0.442768 O\n0.860100 0.657886 0.942768 O\n0.360100 0.342114 0.557232 O\n0.090644 0.841910 0.933786 O\n0.590644 0.158090 0.566214 O\n0.909356 0.158090 0.066214 O\n0.409356 0.841910 0.433786 O\n0.086013 0.305640 0.207723 O\n0.586013 0.694360 0.292277 O\n0.913987 0.694360 0.792277 O\n0.413987 0.305640 0.707723 O\n0.203740 0.555124 0.554282 O\n0.703740 0.444876 0.945718 O\n0.796260 0.444876 0.445718 O\n0.296260 0.555124 0.054282 O\n0.228474 0.813590 0.565170 O\n0.728474 0.186410 0.934830 O\n0.771526 0.186410 0.434830 O\n0.271526 0.813590 0.065170 O\n0.124462 0.800422 0.419561 O\n0.624462 0.199578 0.080439 O\n0.875538 0.199578 0.580439 O\n0.375538 0.800422 0.919561 O\n0.122956 0.877741 0.759906 O\n0.622956 0.122259 0.740094 O\n0.877044 0.122259 0.240094 O\n0.377044 0.877741 0.259906 O\n0.114083 0.058643 0.180499 O\n0.614083 0.941357 0.319501 O\n0.885917 0.941357 0.819501 O\n0.385917 0.058643 0.680499 O\n0.129055 0.289837 0.676556 O\n0.629055 0.710163 0.823444 O\n0.870945 0.710163 0.323444 O\n0.370945 0.289837 0.176556 O\n0.226081 0.490333 0.726615 O\n0.726081 0.509667 0.773385 O\n0.773919 0.509667 0.273385 O\n0.273919 0.490333 0.226615 O\n0.156246 0.154213 0.892811 O\n0.656246 0.845787 0.607189 O\n0.843754 0.845787 0.107189 O\n0.343754 0.154213 0.392811 O\n0.198829 0.398039 0.403371 O\n0.698829 0.601961 0.096629 O\n0.801171 0.601961 0.596629 O\n0.301171 0.398039 0.903371 O\n0.225565 0.131065 0.380557 O\n0.725565 0.868935 0.119443 O\n0.774435 0.868935 0.619443 O\n0.274435 0.131065 0.880557 O\n",
"nsites": 84,
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],
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"density": 3.2738713807580964,
"density_atomic": 0.050103673220093965,
"volume": 1676.523787607492,
"volume_molar": 12.019359805310312,
"formula_full": "Rb8 Te4 Mo12 O60",
"formula_reduced": "Rb2Te(MoO5)3",
"formula_anonymous": "AB2C3D15",
"energy": -563.59138368,
"energy_per_atom": -6.709421234285715,
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"updated_at": "2021-11-28T01:36:04.719000Z",
"spacegroup": 14
},
{
"id": "mp-1076863",
"created_at": "2022-09-04T14:43:11.269300Z",
"structure_string": "Ba4 Fe4 O10\n1.0\n-2.903628 2.957986 8.197355\n2.903628 -2.957986 8.197355\n2.903628 2.957986 -8.197355\nBa Fe O\n4 4 10\ndirect\n0.878126 0.387523 0.489966 Ba\n0.121874 0.611840 0.509397 Ba\n0.397558 0.887523 0.509397 Ba\n0.602442 0.111840 0.489966 Ba\n0.000000 0.996854 0.996854 Fe\n0.500000 0.496854 0.996854 Fe\n0.819178 0.775464 0.094642 Fe\n0.180822 0.275464 0.956286 Fe\n0.751574 0.752709 0.495658 O\n0.248426 0.744083 0.001134 O\n0.757051 0.252709 0.001134 O\n0.242949 0.244083 0.495658 O\n0.822528 0.846637 0.950089 O\n0.177472 0.127561 0.024109 O\n0.396549 0.346637 0.024109 O\n0.603451 0.627561 0.950089 O\n0.909355 0.093329 0.502683 O\n0.090645 0.593329 0.183974 O\n",
"nsites": 18,
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"volume": 281.6247534547258,
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"formula_full": "Ba4 Fe4 O10",
"formula_reduced": "Ba2Fe2O5",
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"energy": -131.76755226,
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{
"id": "mp-1229077",
"created_at": "2022-09-04T14:43:06.762780Z",
"structure_string": "Al1 In1 Cu2 S4\n1.0\n5.474408 0.000000 0.000000\n0.000000 5.474408 0.000000\n2.737204 2.737204 5.420688\nAl In Cu S\n1 1 2 4\ndirect\n0.250000 0.750000 0.500000 Al\n0.500000 0.500000 0.000000 In\n0.750000 0.250000 0.500000 Cu\n0.000000 0.000000 0.000000 Cu\n0.364992 0.890680 0.733582 S\n0.901426 0.375739 0.733582 S\n0.109320 0.098574 0.266418 S\n0.624261 0.635008 0.266418 S\n",
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"formula_full": "Al1 In1 Cu2 S4",
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{
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