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{
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"results": [
{
"id": "mp-862715",
"created_at": "2022-09-04T14:39:23.280907Z",
"structure_string": "Al2 Pd1 Ru1\n1.0\n0.000000 3.025787 3.025787\n3.025787 0.000000 3.025787\n3.025787 3.025787 0.000000\nAl Pd Ru\n2 1 1\ndirect\n0.750000 0.750000 0.750000 Al\n0.250000 0.250000 0.250000 Al\n0.500000 0.500000 0.500000 Pd\n0.000000 0.000000 0.000000 Ru\n",
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"density": 7.836060881500245,
"density_atomic": 0.07219629947217461,
"volume": 55.40450174377223,
"volume_molar": 8.341342705966545,
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{
"id": "mp-683984",
"created_at": "2022-09-04T14:39:23.314415Z",
"structure_string": "Al8 Se32 Cl32\n1.0\n10.900110 0.000000 0.000000\n0.000000 13.890445 0.000000\n0.000000 0.000000 15.256675\nAl Se Cl\n8 32 32\ndirect\n0.265852 0.818801 0.112412 Al\n0.236721 0.008989 0.734838 Al\n0.763279 0.008989 0.234838 Al\n0.763279 0.508989 0.265162 Al\n0.236721 0.508989 0.765162 Al\n0.734148 0.318801 0.887588 Al\n0.265852 0.318801 0.387588 Al\n0.734148 0.818801 0.612412 Al\n0.272302 0.128028 0.998931 Se\n0.466365 0.227902 0.601585 Se\n0.913066 0.874347 0.958048 Se\n0.272302 0.628028 0.501069 Se\n0.398681 0.356469 0.128956 Se\n0.936565 0.131631 0.541562 Se\n0.086934 0.874347 0.458048 Se\n0.913066 0.374347 0.541952 Se\n0.727698 0.128028 0.498931 Se\n0.069667 0.752940 0.351919 Se\n0.376217 0.616096 0.366284 Se\n0.398681 0.856469 0.371044 Se\n0.727698 0.628028 0.001069 Se\n0.466365 0.727902 0.898415 Se\n0.601319 0.856469 0.871044 Se\n0.069667 0.252940 0.148081 Se\n0.930333 0.252940 0.648081 Se\n0.707989 0.351792 0.495063 Se\n0.063435 0.631631 0.458438 Se\n0.930333 0.752940 0.851919 Se\n0.533635 0.727902 0.398415 Se\n0.601319 0.356469 0.628956 Se\n0.936565 0.631631 0.958438 Se\n0.623783 0.116096 0.633716 Se\n0.623783 0.616096 0.866284 Se\n0.292011 0.851792 0.504937 Se\n0.707989 0.851792 0.004937 Se\n0.376217 0.116096 0.133716 Se\n0.063435 0.131631 0.041562 Se\n0.292011 0.351792 0.995063 Se\n0.533635 0.227902 0.101585 Se\n0.086934 0.374347 0.041952 Se\n0.760240 0.363715 0.022785 Cl\n0.784662 0.856106 0.221049 Cl\n0.590221 0.547958 0.206188 Cl\n0.213310 0.172138 0.369663 Cl\n0.767021 0.573153 0.395817 Cl\n0.239760 0.363715 0.522785 Cl\n0.456802 0.337917 0.354384 Cl\n0.786690 0.672138 0.630337 Cl\n0.543198 0.837917 0.645616 Cl\n0.213310 0.672138 0.130337 Cl\n0.839321 0.915924 0.693839 Cl\n0.093761 0.572393 0.686907 Cl\n0.839321 0.415924 0.806161 Cl\n0.784662 0.356106 0.278951 Cl\n0.215338 0.356106 0.778951 Cl\n0.409779 0.047958 0.793812 Cl\n0.093761 0.072393 0.813093 Cl\n0.232979 0.573153 0.895817 Cl\n0.786690 0.172138 0.869663 Cl\n0.160679 0.415924 0.306161 Cl\n0.906239 0.572393 0.186907 Cl\n0.456802 0.837917 0.145616 Cl\n0.906239 0.072393 0.313093 Cl\n0.232979 0.073153 0.604183 Cl\n0.239760 0.863715 0.977215 Cl\n0.409779 0.547958 0.706188 Cl\n0.767021 0.073153 0.104183 Cl\n0.590221 0.047958 0.293812 Cl\n0.160679 0.915924 0.193839 Cl\n0.543198 0.337917 0.854384 Cl\n0.760240 0.863715 0.477215 Cl\n0.215338 0.856106 0.721049 Cl\n",
"nsites": 72,
"nelements": 3,
"elements": [
"Al",
"Se",
"Cl"
],
"chemical_system": "Al-Cl-Se",
"density": 2.787055489007619,
"density_atomic": 0.031169193249642024,
"volume": 2309.9731655976343,
"volume_molar": 19.320810493127418,
"formula_full": "Al8 Se32 Cl32",
"formula_reduced": "Al(SeCl)4",
"formula_anonymous": "AB4C4",
"energy": -275.28489154,
"energy_per_atom": -3.8234012713888887,
"energy_above_hull": null,
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"energy_uncorrected": -255.63689154,
"band_gap": 1.1038,
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"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:25.356000Z",
"spacegroup": 29
},
{
"id": "mp-1041662",
"created_at": "2022-09-04T14:39:23.317874Z",
"structure_string": "Te1 W2 O8\n1.0\n5.186353 0.000000 0.000000\n-1.474814 5.845876 0.000000\n-0.147724 -2.558766 5.722129\nTe W O\n1 2 8\ndirect\n0.960514 0.041537 0.219313 Te\n0.725975 0.613208 0.410334 W\n0.222101 0.557694 0.030676 W\n0.653745 0.813408 0.675229 O\n0.817702 0.380398 0.487767 O\n0.611859 0.796611 0.186660 O\n0.881954 0.405277 0.065899 O\n0.141987 0.829363 0.977063 O\n0.276408 0.367446 0.757230 O\n0.367915 0.424828 0.242597 O\n0.064795 0.866845 0.402863 O\n",
"nsites": 11,
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"elements": [
"Te",
"W",
"O"
],
"chemical_system": "O-Te-W",
"density": 5.9656755197626214,
"density_atomic": 0.06340497984357982,
"volume": 173.487950428137,
"volume_molar": 9.497898705837665,
"formula_full": "Te1 W2 O8",
"formula_reduced": "Te(WO4)2",
"formula_anonymous": "AB2C8",
"energy": -88.56889172,
"energy_per_atom": -8.051717429090909,
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"updated_at": "2021-11-28T01:34:24.752000Z",
"spacegroup": 1
},
{
"id": "mp-6985",
"created_at": "2022-09-04T14:39:23.358114Z",
"structure_string": "Ti1\n1.0\n0.000000 2.054533 2.054533\n2.054533 0.000000 2.054533\n2.054533 2.054533 0.000000\nTi\n1\ndirect\n0.000000 0.000000 0.000000 Ti\n",
"nsites": 1,
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"elements": [
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"chemical_system": "Ti",
"density": 4.5826421717129815,
"density_atomic": 0.057654158857469044,
"volume": 17.344802522783677,
"volume_molar": 10.445284224660641,
"formula_full": "Ti1",
"formula_reduced": "Ti",
"formula_anonymous": "A",
"energy": -7.8335295,
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"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
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"energy_uncorrected": -7.8335295,
"band_gap": 0.0,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:36.064000Z",
"spacegroup": 225
},
{
"id": "mp-1215967",
"created_at": "2022-09-04T14:39:23.277039Z",
"structure_string": "Zr2 Ti1 Pb3 O9\n1.0\n2.952716 3.007502 0.000000\n-2.952716 3.007502 0.000000\n0.000000 0.215397 12.386288\nZr Ti Pb O\n2 1 3 9\ndirect\n0.972613 0.972613 0.994601 Zr\n0.973713 0.973713 0.652459 Zr\n0.949434 0.949434 0.324574 Ti\n0.421900 0.421900 0.808237 Pb\n0.423131 0.423131 0.465657 Pb\n0.418853 0.418853 0.151982 Pb\n0.489415 0.013026 0.668487 O\n0.513994 0.008820 0.333445 O\n0.488164 0.013151 0.009225 O\n0.011424 0.011424 0.829574 O\n0.018423 0.018423 0.485669 O\n0.014599 0.014599 0.175155 O\n0.013026 0.489415 0.668487 O\n0.008820 0.513994 0.333445 O\n0.013151 0.488164 0.009225 O\n",
"nsites": 15,
"nelements": 4,
"elements": [
"Zr",
"Ti",
"Pb",
"O"
],
"chemical_system": "O-Pb-Ti-Zr",
"density": 7.517444743659376,
"density_atomic": 0.06818557188948214,
"volume": 219.9878887033842,
"volume_molar": 8.831986875113289,
"formula_full": "Zr2 Ti1 Pb3 O9",
"formula_reduced": "Zr2Ti(PbO3)3",
"formula_anonymous": "AB2C3D9",
"energy": -122.63881339,
"energy_per_atom": -8.175920892666666,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:34:32.683000Z",
"spacegroup": 8
},
{
"id": "mp-1096094",
"created_at": "2022-09-04T14:39:23.278107Z",
"structure_string": "Li1 Mg1 Ag2\n1.0\n-5.276264 5.764068 8.154382\n5.276264 -5.764068 8.154382\n5.276264 5.764068 -8.154382\nLi Mg Ag\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Li\n0.000000 0.500000 0.500000 Mg\n0.000000 0.250976 0.250976 Ag\n0.000000 0.749024 0.749024 Ag\n",
"nsites": 4,
"nelements": 3,
"elements": [
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"Mg",
"Ag"
],
"chemical_system": "Ag-Li-Mg",
"density": 0.41343614919256366,
"density_atomic": 0.004032304628298033,
"volume": 991.9885446969149,
"volume_molar": 149.34736621180932,
"formula_full": "Li1 Mg1 Ag2",
"formula_reduced": "LiMgAg2",
"formula_anonymous": "ABC2",
"energy": -5.36997387,
"energy_per_atom": -1.3424934675,
"energy_above_hull": null,
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"energy_uncorrected": -5.36997387,
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"updated_at": "2021-11-28T01:34:37.105000Z",
"spacegroup": 71
},
{
"id": "mp-1226451",
"created_at": "2022-09-04T14:39:23.278823Z",
"structure_string": "Co3 Mo1\n1.0\n-1.316461 -2.273498 0.000000\n-2.632922 0.000000 0.000000\n0.000000 0.000000 -8.239245\nCo Mo\n3 1\ndirect\n0.334074 0.332963 0.875000 Co\n0.665964 0.667018 0.110980 Co\n0.665964 0.667018 0.639020 Co\n0.333998 0.333001 0.375000 Mo\n",
"nsites": 4,
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"elements": [
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],
"chemical_system": "Co-Mo",
"density": 9.182845677359099,
"density_atomic": 0.08110357616849008,
"volume": 49.31965011863507,
"volume_molar": 7.425246881209278,
"formula_full": "Co3 Mo1",
"formula_reduced": "Co3Mo",
"formula_anonymous": "AB3",
"energy": -31.02819217,
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"energy_above_hull": null,
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"updated_at": "2021-11-28T01:34:38.691000Z",
"spacegroup": 187
},
{
"id": "mp-561446",
"created_at": "2022-09-04T14:39:23.283640Z",
"structure_string": "Ba1 Ca1 Ga4 O8\n1.0\n-2.619712 4.168142 4.646675\n2.619712 -4.168142 4.646675\n2.619712 4.168142 -4.646675\nBa Ca Ga O\n1 1 4 8\ndirect\n0.000000 0.005370 0.005370 Ba\n0.500000 0.932167 0.432167 Ca\n0.875522 0.627370 0.169175 Ga\n0.541805 0.293652 0.169175 Ga\n0.124478 0.293652 0.751847 Ga\n0.458195 0.627370 0.751847 Ga\n0.459871 0.269159 0.397829 O\n0.540129 0.937958 0.809289 O\n0.808971 0.574237 0.383208 O\n0.191029 0.574237 0.765266 O\n0.128670 0.937958 0.397829 O\n0.871330 0.269159 0.809289 O\n0.329181 0.417786 0.088605 O\n0.670819 0.759424 0.088605 O\n",
"nsites": 14,
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"elements": [
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],
"chemical_system": "Ba-Ca-Ga-O",
"density": 4.780582765372499,
"density_atomic": 0.06898103256040919,
"volume": 202.9543409304535,
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"formula_full": "Ba1 Ca1 Ga4 O8",
"formula_reduced": "BaCa(GaO2)4",
"formula_anonymous": "ABC4D8",
"energy": -92.50157191,
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"updated_at": "2021-11-28T01:34:30.338000Z",
"spacegroup": 44
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{
"id": "mp-1349923",
"created_at": "2022-09-04T14:39:23.288004Z",
"structure_string": "Zn6 Sb12 O24\n1.0\n6.523112 0.000000 0.000000\n3.250855 6.402458 0.000000\n0.350322 0.092625 17.134622\nZn Sb O\n6 12 24\ndirect\n0.600247 0.212222 0.083402 Zn\n0.441549 0.673464 0.339881 Zn\n0.117128 0.206237 0.165417 Zn\n0.721454 0.248316 0.652050 Zn\n0.571435 0.484860 0.496494 Zn\n0.835931 0.870850 0.792222 Zn\n0.129559 0.739043 0.177000 Sb\n0.016166 0.428998 0.357869 Sb\n0.049327 0.332589 0.995933 Sb\n0.631613 0.725324 0.171308 Sb\n0.519232 0.006349 0.534102 Sb\n0.306862 0.898135 0.717650 Sb\n0.045632 0.997483 0.464231 Sb\n0.779076 0.405501 0.826496 Sb\n0.677470 0.066808 0.298720 Sb\n0.340175 0.329002 0.822356 Sb\n0.982250 0.564448 0.626925 Sb\n0.310817 0.765153 0.941382 Sb\n0.271347 0.312185 0.077542 O\n0.992974 0.411664 0.243544 O\n0.876573 0.246421 0.074062 O\n0.672975 0.995579 0.161886 O\n0.719685 0.431827 0.391077 O\n0.427511 0.578619 0.232816 O\n0.283919 0.062287 0.621630 O\n0.624239 0.807801 0.285804 O\n0.295701 0.710110 0.443107 O\n0.292850 0.910191 0.139480 O\n0.181083 0.122605 0.384424 O\n0.010972 0.931110 0.267026 O\n0.957151 0.069302 0.731428 O\n0.799790 0.866907 0.599362 O\n0.750517 0.482803 0.590311 O\n0.491307 0.042360 0.770864 O\n0.584877 0.289241 0.896484 O\n0.798692 0.959495 0.409571 O\n0.532450 0.421319 0.748595 O\n0.529513 0.269195 0.558223 O\n0.243430 0.067473 0.941060 O\n0.123474 0.759728 0.853986 O\n0.866759 0.608178 0.737257 O\n0.596293 0.688819 0.877021 O\n",
"nsites": 42,
"nelements": 3,
"elements": [
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],
"chemical_system": "O-Sb-Zn",
"density": 5.192154511269011,
"density_atomic": 0.05869122698068615,
"volume": 715.6095069169567,
"volume_molar": 10.260717094876442,
"formula_full": "Zn6 Sb12 O24",
"formula_reduced": "Zn(SbO2)2",
"formula_anonymous": "AB2C4",
"energy": -244.91410566,
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"band_gap": 2.0461,
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"updated_at": "2021-11-28T01:34:24.694000Z",
"spacegroup": 1
},
{
"id": "mp-645405",
"created_at": "2022-09-04T14:39:23.365845Z",
"structure_string": "Rb12 Li2 Pr22 Se24 Cl32 O72\n1.0\n-8.058455 8.058455 12.599747\n8.058455 -8.058455 12.599747\n8.058455 8.058455 -12.599747\nRb Li Pr Se Cl O\n12 2 22 24 32 72\ndirect\n0.379923 0.629391 0.009314 Rb\n0.876312 0.376312 0.252625 Rb\n0.129391 0.879923 0.009314 Rb\n0.629391 0.620077 0.249468 Rb\n0.376312 0.123688 0.500000 Rb\n0.620077 0.370609 0.990686 Rb\n0.623688 0.876312 0.500000 Rb\n0.370609 0.379923 0.750532 Rb\n0.123688 0.623688 0.747375 Rb\n0.870609 0.120077 0.990686 Rb\n0.120077 0.129391 0.249468 Rb\n0.879923 0.870609 0.750532 Rb\n0.250000 0.750000 0.500000 Li\n0.750000 0.250000 0.500000 Li\n0.750000 0.493056 0.743056 Pr\n0.506944 0.250000 0.256944 Pr\n0.250000 0.993056 0.743056 Pr\n0.497512 0.997512 0.742508 Pr\n0.006944 0.750000 0.256944 Pr\n0.250000 0.506944 0.256944 Pr\n0.997512 0.255005 0.500000 Pr\n0.993056 0.250000 0.743056 Pr\n0.500000 0.500000 0.500000 Pr\n0.244995 0.502488 0.500000 Pr\n0.000000 0.500000 0.000000 Pr\n0.744995 0.244995 0.742508 Pr\n0.755005 0.497512 0.500000 Pr\n0.750000 0.006944 0.256944 Pr\n0.750000 0.750000 0.000000 Pr\n0.002488 0.744995 0.500000 Pr\n0.493056 0.750000 0.743056 Pr\n0.255005 0.755005 0.257492 Pr\n0.502488 0.002488 0.257492 Pr\n0.500000 0.000000 0.000000 Pr\n0.000000 0.000000 0.500000 Pr\n0.250000 0.250000 0.000000 Pr\n0.436130 0.720940 0.500000 Se\n0.038486 0.010328 0.728838 Se\n0.220940 0.936130 0.500000 Se\n0.538486 0.809648 0.028158 Se\n0.309648 0.038486 0.028158 Se\n0.779060 0.063870 0.500000 Se\n0.218510 0.489672 0.028158 Se\n0.989672 0.718510 0.028158 Se\n0.010328 0.281490 0.971842 Se\n0.063870 0.563870 0.284810 Se\n0.718510 0.690352 0.728838 Se\n0.809648 0.781490 0.271162 Se\n0.720940 0.220940 0.284810 Se\n0.936130 0.436130 0.715190 Se\n0.461514 0.190352 0.971842 Se\n0.690352 0.961514 0.971842 Se\n0.563870 0.279060 0.500000 Se\n0.279060 0.779060 0.715190 Se\n0.510328 0.538486 0.728838 Se\n0.190352 0.218510 0.728838 Se\n0.489672 0.461514 0.271162 Se\n0.961514 0.989672 0.271162 Se\n0.281490 0.309648 0.271162 Se\n0.781490 0.510328 0.971842 Se\n0.582105 0.310085 0.741942 Cl\n0.184501 0.684501 0.021781 Cl\n0.077160 0.077160 0.000000 Cl\n0.159837 0.417895 0.727979 Cl\n0.577160 0.577160 0.000000 Cl\n0.931858 0.189915 0.272021 Cl\n0.075843 0.575843 0.500000 Cl\n0.422840 0.422840 0.000000 Cl\n0.684501 0.662720 0.500000 Cl\n0.924157 0.424157 0.500000 Cl\n0.575843 0.075843 0.500000 Cl\n0.068142 0.810085 0.727979 Cl\n0.922840 0.922840 0.000000 Cl\n0.662720 0.162720 0.978219 Cl\n0.917895 0.659837 0.727979 Cl\n0.082105 0.340163 0.272021 Cl\n0.424157 0.924157 0.500000 Cl\n0.810085 0.082105 0.741942 Cl\n0.162720 0.184501 0.500000 Cl\n0.189915 0.917895 0.258058 Cl\n0.659837 0.931858 0.741942 Cl\n0.815499 0.315499 0.978219 Cl\n0.837280 0.815499 0.500000 Cl\n0.337280 0.837280 0.021781 Cl\n0.417895 0.689915 0.258058 Cl\n0.840163 0.582105 0.272021 Cl\n0.689915 0.431858 0.272021 Cl\n0.340163 0.068142 0.258058 Cl\n0.315499 0.337280 0.500000 Cl\n0.431858 0.159837 0.741942 Cl\n0.310085 0.568142 0.727979 Cl\n0.568142 0.840163 0.258058 Cl\n0.405061 0.318510 0.328395 O\n0.182601 0.564053 0.376272 O\n0.576666 0.490116 0.671605 O\n0.923334 0.594939 0.913449 O\n0.806066 0.428507 0.869828 O\n0.817399 0.435947 0.623728 O\n0.193671 0.817399 0.381453 O\n0.737221 0.574633 0.913522 O\n0.594393 0.374051 0.500000 O\n0.806329 0.182601 0.618547 O\n0.762779 0.676301 0.837412 O\n0.558679 0.936238 0.130172 O\n0.161111 0.074633 0.837412 O\n0.693671 0.312218 0.376272 O\n0.306066 0.436238 0.377559 O\n0.925367 0.762779 0.086478 O\n0.076666 0.405061 0.086551 O\n0.509884 0.181490 0.086551 O\n0.823699 0.737221 0.162588 O\n0.681490 0.009884 0.086551 O\n0.009884 0.923334 0.328395 O\n0.374051 0.874051 0.779658 O\n0.490116 0.818510 0.913449 O\n0.423334 0.509884 0.328395 O\n0.661112 0.823699 0.086478 O\n0.941321 0.071493 0.377559 O\n0.564053 0.187782 0.381453 O\n0.094393 0.594393 0.220342 O\n0.318510 0.990116 0.913449 O\n0.436238 0.058679 0.130172 O\n0.094939 0.423334 0.913449 O\n0.574633 0.661112 0.837412 O\n0.338888 0.176301 0.913522 O\n0.563762 0.941321 0.869828 O\n0.935947 0.317399 0.623728 O\n0.838888 0.925367 0.162588 O\n0.193934 0.571493 0.130172 O\n0.405607 0.625949 0.500000 O\n0.074633 0.237221 0.913522 O\n0.428507 0.558679 0.622441 O\n0.571493 0.441321 0.377559 O\n0.064053 0.682601 0.376272 O\n0.625949 0.125949 0.220342 O\n0.818510 0.905061 0.328395 O\n0.441321 0.063762 0.869828 O\n0.682601 0.306329 0.618547 O\n0.990116 0.076666 0.671605 O\n0.063762 0.193934 0.622441 O\n0.693934 0.563762 0.622441 O\n0.874051 0.094393 0.500000 O\n0.181490 0.094939 0.671605 O\n0.312218 0.935946 0.618547 O\n0.187782 0.806329 0.623728 O\n0.262779 0.425367 0.086478 O\n0.237221 0.323699 0.162588 O\n0.323699 0.161112 0.086478 O\n0.676301 0.838888 0.913522 O\n0.306329 0.687782 0.623728 O\n0.317399 0.693671 0.381453 O\n0.812218 0.193671 0.376272 O\n0.928507 0.306066 0.869828 O\n0.687782 0.064053 0.381453 O\n0.125949 0.905607 0.500000 O\n0.905607 0.405607 0.779658 O\n0.936238 0.806066 0.377559 O\n0.058679 0.928507 0.622441 O\n0.176301 0.262779 0.837412 O\n0.905061 0.576666 0.086551 O\n0.435947 0.812218 0.618547 O\n0.071493 0.693934 0.130172 O\n0.425367 0.338888 0.162588 O\n0.594939 0.681490 0.671605 O\n",
"nsites": 164,
"nelements": 6,
"elements": [
"Rb",
"Li",
"Pr",
"Se",
"Cl",
"O"
],
"chemical_system": "Cl-Li-O-Pr-Rb-Se",
"density": 4.221793368630846,
"density_atomic": 0.050109314536245064,
"volume": 3272.84461018471,
"volume_molar": 12.018006663499788,
"formula_full": "Rb12 Li2 Pr22 Se24 Cl32 O72",
"formula_reduced": "Rb6LiPr11Se12(Cl4O9)4",
"formula_anonymous": "AB6C11D12E16F36",
"energy": -1009.96789267,
"energy_per_atom": -6.158340808963414,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -940.85589267,
"band_gap": 3.2871,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0094786,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:25.463000Z",
"spacegroup": 140
},
{
"id": "mp-22775",
"created_at": "2022-09-04T14:39:23.310443Z",
"structure_string": "Sr1 Sb12 Ru4\n1.0\n-4.706863 4.706863 4.706863\n4.706863 -4.706863 4.706863\n4.706863 4.706863 -4.706863\nSr Sb Ru\n1 12 4\ndirect\n0.000000 0.000000 0.000000 Sr\n0.159387 0.501797 0.342410 Sb\n0.498203 0.657590 0.840613 Sb\n0.342410 0.840613 0.183024 Sb\n0.816976 0.657590 0.159387 Sb\n0.657590 0.840613 0.498203 Sb\n0.183024 0.342410 0.840613 Sb\n0.657590 0.159387 0.816976 Sb\n0.342410 0.159387 0.501797 Sb\n0.501797 0.342410 0.159387 Sb\n0.840613 0.498203 0.657590 Sb\n0.840613 0.183024 0.342410 Sb\n0.159387 0.816976 0.657590 Sb\n0.500000 0.500000 0.500000 Ru\n0.500000 0.000000 0.000000 Ru\n0.000000 0.500000 0.000000 Ru\n0.000000 0.000000 0.500000 Ru\n",
"nsites": 17,
"nelements": 3,
"elements": [
"Sr",
"Sb",
"Ru"
],
"chemical_system": "Ru-Sb-Sr",
"density": 7.775012996998515,
"density_atomic": 0.04075625368987003,
"volume": 417.11390181638194,
"volume_molar": 14.775991939359246,
"formula_full": "Sr1 Sb12 Ru4",
"formula_reduced": "Sr(Sb3Ru)4",
"formula_anonymous": "AB4C12",
"energy": -95.85406673,
"energy_per_atom": -5.638474513529411,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -93.55006673,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0009386,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:32.834000Z",
"spacegroup": 204
},
{
"id": "mp-27837",
"created_at": "2022-09-04T14:39:23.313882Z",
"structure_string": "Na1 H1 F2\n1.0\n4.731921 -1.761374 0.000000\n4.731921 1.761374 0.000000\n4.076281 0.000000 2.979506\nNa H F\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Na\n0.500000 0.500000 0.500000 H\n0.582826 0.582826 0.582826 F\n0.417174 0.417174 0.417174 F\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Na",
"H",
"F"
],
"chemical_system": "F-H-Na",
"density": 2.072712383992764,
"density_atomic": 0.08053722558390775,
"volume": 49.66647374551782,
"volume_molar": 7.477462398708818,
"formula_full": "Na1 H1 F2",
"formula_reduced": "NaHF2",
"formula_anonymous": "ABC2",
"energy": -18.43654926,
"energy_per_atom": -4.609137315,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -17.51254926,
"band_gap": 6.9678,
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"is_magnetic": false,
"total_magnetization": 1.18e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:38.816000Z",
"spacegroup": 166
}
]
}