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{
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"results": [
{
"id": "mp-775413",
"created_at": "2022-09-04T14:42:49.693662Z",
"structure_string": "Li10 Ti2 Mn18 O40\n1.0\n4.100002 -4.101633 0.005630\n-4.097964 0.007862 -4.102451\n12.275474 16.401092 -12.322400\nLi Ti Mn O\n10 2 18 40\ndirect\n0.994558 0.002760 0.998917 Li\n0.701889 0.347366 0.049536 Li\n0.505682 0.747401 0.250843 Li\n0.799614 0.401502 0.200529 Li\n0.601359 0.794534 0.399279 Li\n0.298745 0.147706 0.450474 Li\n0.100829 0.552064 0.650668 Li\n0.400933 0.200606 0.598599 Li\n0.196942 0.600870 0.799069 Li\n0.898680 0.953610 0.850360 Li\n0.251272 0.875124 0.125060 Ti\n0.751728 0.876900 0.624484 Ti\n0.349611 0.672970 0.024477 Mn\n0.250314 0.374222 0.125009 Mn\n0.053461 0.771585 0.324790 Mn\n0.750288 0.874038 0.125057 Mn\n0.150168 0.075556 0.225703 Mn\n0.053324 0.271500 0.325394 Mn\n0.552454 0.270488 0.324751 Mn\n0.347280 0.673550 0.523710 Mn\n0.849190 0.673003 0.523543 Mn\n0.950017 0.471799 0.424220 Mn\n0.648371 0.574777 0.725459 Mn\n0.150734 0.076826 0.725516 Mn\n0.446437 0.977288 0.925115 Mn\n0.849421 0.175470 0.523724 Mn\n0.446508 0.477593 0.924497 Mn\n0.648458 0.076323 0.725614 Mn\n0.548362 0.277325 0.825399 Mn\n0.946957 0.478038 0.925057 Mn\n0.083967 0.536701 0.076950 O\n0.539782 0.991735 0.076703 O\n0.335499 0.941003 0.277256 O\n0.534312 0.542789 0.077556 O\n0.448818 0.718711 0.168246 O\n0.051778 0.029699 0.081814 O\n0.215111 0.603008 0.372270 O\n0.416938 0.212231 0.173341 O\n0.961461 0.756853 0.173435 O\n0.889861 0.940615 0.278120 O\n0.337371 0.388069 0.278037 O\n0.131810 0.787420 0.476398 O\n0.133745 0.342484 0.477063 O\n0.043737 0.521720 0.566245 O\n0.247443 0.118539 0.367032 O\n0.965909 0.205818 0.172440 O\n0.767598 0.602414 0.371529 O\n0.859320 0.423057 0.283054 O\n0.654231 0.827068 0.482082 O\n0.018136 0.008638 0.570519 O\n0.767332 0.154984 0.372287 O\n0.365411 0.961800 0.772746 O\n0.562266 0.553964 0.570797 O\n0.686731 0.342677 0.476621 O\n0.482400 0.742438 0.678358 O\n0.843396 0.922642 0.767070 O\n0.937076 0.741930 0.678575 O\n0.251914 0.630895 0.882877 O\n0.561164 0.008357 0.570642 O\n0.454687 0.228685 0.682921 O\n0.364074 0.407452 0.772354 O\n0.163975 0.807644 0.972813 O\n0.810311 0.406632 0.772626 O\n0.609601 0.807768 0.971870 O\n0.162951 0.360870 0.971798 O\n0.284430 0.146275 0.877649 O\n0.936632 0.197278 0.678490 O\n0.731465 0.593510 0.877632 O\n0.731663 0.146470 0.878072 O\n0.640901 0.325283 0.966890 O\n",
"nsites": 70,
"nelements": 4,
"elements": [
"Li",
"Ti",
"Mn",
"O"
],
"chemical_system": "Li-Mn-O-Ti",
"density": 4.325144388931952,
"density_atomic": 0.10163094171710439,
"volume": 688.7666178952572,
"volume_molar": 5.925499319649106,
"formula_full": "Li10 Ti2 Mn18 O40",
"formula_reduced": "Li5TiMn9O20",
"formula_anonymous": "AB5C9D20",
"energy": -545.71165715,
"energy_per_atom": -7.7958808164285704,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -488.20765715,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:35:51.325000Z",
"spacegroup": 12
},
{
"id": "mp-758381",
"created_at": "2022-09-04T14:42:49.699865Z",
"structure_string": "Nb1 Fe3 Co2 P6 O24\n1.0\n7.398577 -4.345700 0.000000\n7.398577 4.345700 0.000000\n4.846045 0.000000 7.080954\nNb Fe Co P O\n1 3 2 6 24\ndirect\n0.857783 0.857783 0.857783 Nb\n0.355504 0.355504 0.355504 Fe\n0.146314 0.146314 0.146314 Fe\n0.644079 0.644079 0.644079 Fe\n0.007072 0.007072 0.007072 Co\n0.500359 0.500359 0.500359 Co\n0.449323 0.746399 0.047425 P\n0.746399 0.047425 0.449323 P\n0.047425 0.449323 0.746399 P\n0.954440 0.538908 0.256862 P\n0.256862 0.954440 0.538908 P\n0.538908 0.256862 0.954440 P\n0.683048 0.888733 0.495606 O\n0.888733 0.495606 0.683048 O\n0.495606 0.683048 0.888733 O\n0.258057 0.910010 0.060918 O\n0.614328 0.816489 0.994851 O\n0.444309 0.591260 0.241645 O\n0.910010 0.060918 0.258057 O\n0.591260 0.241645 0.444309 O\n0.995809 0.387849 0.184096 O\n0.241645 0.444309 0.591260 O\n0.937362 0.739057 0.092174 O\n0.184096 0.995809 0.387849 O\n0.816489 0.994851 0.614328 O\n0.060918 0.258057 0.910010 O\n0.757793 0.557939 0.411234 O\n0.994851 0.614328 0.816489 O\n0.411234 0.757793 0.557939 O\n0.092174 0.937362 0.739057 O\n0.557939 0.411234 0.757793 O\n0.387849 0.184096 0.995809 O\n0.739057 0.092174 0.937362 O\n0.505570 0.314792 0.112622 O\n0.112622 0.505570 0.314792 O\n0.314792 0.112622 0.505570 O\n",
"nsites": 36,
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"elements": [
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],
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"density": 3.4577214077140237,
"density_atomic": 0.07906290944082206,
"volume": 455.33361034412354,
"volume_molar": 7.6168974840314005,
"formula_full": "Nb1 Fe3 Co2 P6 O24",
"formula_reduced": "NbFe3Co2(PO4)6",
"formula_anonymous": "AB2C3D6E24",
"energy": -286.61406627,
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"updated_at": "2021-11-28T01:36:12.616000Z",
"spacegroup": 146
},
{
"id": "mp-752492",
"created_at": "2022-09-04T14:42:43.845870Z",
"structure_string": "Mn4 O3 F5\n1.0\n-3.126542 3.218764 3.614696\n3.126542 -3.218764 3.614696\n3.126542 3.218764 -3.614696\nMn O F\n4 3 5\ndirect\n0.507807 0.758867 0.266674 Mn\n0.507807 0.241133 0.748940 Mn\n0.977570 0.500000 0.477570 Mn\n0.008550 0.000000 0.008550 Mn\n0.680859 0.500000 0.180859 O\n0.707632 0.000000 0.707632 O\n0.311756 0.000000 0.311756 O\n0.809384 0.057500 0.249052 F\n0.809384 0.560332 0.751884 F\n0.296149 0.500000 0.796149 F\n0.191552 0.439668 0.249052 F\n0.191552 0.942500 0.751884 F\n",
"nsites": 12,
"nelements": 3,
"elements": [
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"O",
"F"
],
"chemical_system": "F-Mn-O",
"density": 4.139636832841011,
"density_atomic": 0.08247001503931485,
"volume": 145.50743072229824,
"volume_molar": 7.302218578630237,
"formula_full": "Mn4 O3 F5",
"formula_reduced": "Mn4O3F5",
"formula_anonymous": "A3B4C5",
"energy": -90.85101842,
"energy_per_atom": -7.570918201666667,
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"updated_at": "2021-11-28T01:35:56.630000Z",
"spacegroup": 44
},
{
"id": "mp-1179981",
"created_at": "2022-09-04T14:42:43.254107Z",
"structure_string": "Pd4 Rh4 N20 Cl20 O4\n1.0\n11.703931 0.000000 0.000000\n0.000000 8.029899 0.000000\n0.000000 0.532049 14.529278\nPd Rh N Cl O\n4 4 20 20 4\ndirect\n0.500000 0.000000 0.500000 Pd\n0.000000 0.000000 0.000000 Pd\n0.000000 0.000000 0.500000 Pd\n0.500000 0.000000 0.000000 Pd\n0.216420 0.566105 0.289756 Rh\n0.716420 0.433895 0.210244 Rh\n0.783580 0.433895 0.710244 Rh\n0.283580 0.566105 0.789756 Rh\n0.256184 0.590765 0.442289 N\n0.756184 0.409235 0.057711 N\n0.743816 0.409235 0.557711 N\n0.243816 0.590765 0.942289 N\n0.265902 0.524952 0.167231 N\n0.765902 0.475048 0.332769 N\n0.734098 0.475048 0.832769 N\n0.234098 0.524952 0.667231 N\n0.236325 0.332606 0.271897 N\n0.736325 0.667394 0.228103 N\n0.763675 0.667394 0.728103 N\n0.263675 0.332606 0.771897 N\n0.274278 0.836105 0.322679 N\n0.774278 0.163895 0.177321 N\n0.725722 0.163895 0.677321 N\n0.225722 0.836105 0.822679 N\n0.062977 0.585314 0.272769 N\n0.562977 0.414686 0.227231 N\n0.937023 0.414686 0.727231 N\n0.437023 0.585314 0.772769 N\n0.582289 0.053311 0.365014 Cl\n0.082289 0.946689 0.134986 Cl\n0.417711 0.946689 0.634986 Cl\n0.917711 0.053311 0.865014 Cl\n0.718517 0.223747 0.576652 Cl\n0.218517 0.776253 0.923348 Cl\n0.281483 0.776253 0.423348 Cl\n0.781483 0.223747 0.076652 Cl\n0.973952 0.722245 0.516253 Cl\n0.473952 0.277755 0.983747 Cl\n0.026048 0.277755 0.483747 Cl\n0.526048 0.722245 0.016253 Cl\n0.052618 0.004448 0.650442 Cl\n0.552618 0.995552 0.849558 Cl\n0.947382 0.995552 0.349558 Cl\n0.447382 0.004448 0.150442 Cl\n0.495188 0.528957 0.302975 Cl\n0.995188 0.471043 0.197025 Cl\n0.504812 0.471043 0.697025 Cl\n0.004812 0.528957 0.802975 Cl\n0.276953 0.357236 0.184504 O\n0.776953 0.642764 0.315496 O\n0.723047 0.642764 0.815496 O\n0.223047 0.357236 0.684504 O\n",
"nsites": 52,
"nelements": 5,
"elements": [
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"Rh",
"N",
"Cl",
"O"
],
"chemical_system": "Cl-N-O-Pd-Rh",
"density": 2.298997186913362,
"density_atomic": 0.03808180058919433,
"volume": 1365.4816525339124,
"volume_molar": 15.81369753222429,
"formula_full": "Pd4 Rh4 N20 Cl20 O4",
"formula_reduced": "PdRhN5Cl5O",
"formula_anonymous": "ABCD5E5",
"energy": -239.03579126,
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"updated_at": "2021-11-28T01:35:58.537000Z",
"spacegroup": 14
},
{
"id": "mp-1226282",
"created_at": "2022-09-04T14:42:44.796267Z",
"structure_string": "Cr4 In1 Cu1 S8\n1.0\n6.294742 -3.560494 0.000000\n6.294742 3.560494 0.000000\n4.280820 0.000000 5.828849\nCr In Cu S\n4 1 1 8\ndirect\n0.372738 0.372738 0.372738 Cr\n0.509171 0.996738 0.996738 Cr\n0.996738 0.996738 0.509171 Cr\n0.996738 0.509171 0.996738 Cr\n0.997180 0.997180 0.997180 In\n0.625947 0.625947 0.625947 Cu\n0.232482 0.745058 0.745058 S\n0.745058 0.745058 0.232482 S\n0.745058 0.232482 0.745058 S\n0.758886 0.758886 0.758886 S\n0.769257 0.255021 0.255021 S\n0.255021 0.255021 0.769257 S\n0.255021 0.769257 0.255021 S\n0.240706 0.240706 0.240706 S\n",
"nsites": 14,
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"elements": [
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"In",
"Cu",
"S"
],
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"density": 4.085734886340503,
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"volume": 261.2768871645456,
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"formula_full": "Cr4 In1 Cu1 S8",
"formula_reduced": "Cr4InCuS8",
"formula_anonymous": "ABC4D8",
"energy": -90.66466531,
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"spacegroup": 160
},
{
"id": "mp-1221431",
"created_at": "2022-09-04T14:42:49.792534Z",
"structure_string": "Mo1 Pd2 Rh1\n1.0\n9.122388 -1.389720 0.000000\n9.122388 1.389720 0.000000\n8.910676 0.000000 2.397737\nMo Pd Rh\n1 2 1\ndirect\n0.998192 0.998192 0.998192 Mo\n0.500655 0.500655 0.500655 Pd\n0.748026 0.748026 0.748026 Pd\n0.253126 0.253126 0.253126 Rh\n",
"nsites": 4,
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],
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"density": 11.244684640098832,
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"formula_full": "Mo1 Pd2 Rh1",
"formula_reduced": "MoPd2Rh",
"formula_anonymous": "ABC2",
"energy": -28.82732159,
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"updated_at": "2021-11-28T01:35:57.924000Z",
"spacegroup": 160
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{
"id": "mp-1205808",
"created_at": "2022-09-04T14:42:44.799903Z",
"structure_string": "Rb2 Li1 Yb1 Cl6\n1.0\n0.000000 5.231582 5.231582\n5.231582 0.000000 5.231582\n5.231582 5.231582 0.000000\nRb Li Yb Cl\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Rb\n0.750000 0.750000 0.750000 Rb\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Yb\n0.743670 0.256330 0.256330 Cl\n0.256330 0.743670 0.743670 Cl\n0.256330 0.743670 0.256330 Cl\n0.743670 0.256330 0.743670 Cl\n0.256330 0.256330 0.743670 Cl\n0.743670 0.743670 0.256330 Cl\n",
"nsites": 10,
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"elements": [
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],
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"density_atomic": 0.0349197313424094,
"volume": 286.37104627019784,
"volume_molar": 17.245667502276046,
"formula_full": "Rb2 Li1 Yb1 Cl6",
"formula_reduced": "Rb2LiYbCl6",
"formula_anonymous": "ABC2D6",
"energy": -38.30192826,
"energy_per_atom": -3.8301928259999998,
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"spacegroup": 225
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{
"id": "mp-865855",
"created_at": "2022-09-04T14:42:49.783064Z",
"structure_string": "Ac2 Si1 Pd1\n1.0\n0.000000 3.841310 3.841310\n3.841310 0.000000 3.841310\n3.841310 3.841310 0.000000\nAc Si Pd\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Ac\n0.750000 0.750000 0.750000 Ac\n0.500000 0.500000 0.500000 Si\n0.000000 0.000000 0.000000 Pd\n",
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"density": 8.620482156077454,
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"formula_full": "Ac2 Si1 Pd1",
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"spacegroup": 225
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{
"id": "mp-1095573",
"created_at": "2022-09-04T14:42:49.801258Z",
"structure_string": "Nb4 Co4 Si4\n1.0\n3.665529 0.000000 0.000000\n0.000000 6.270681 0.000000\n0.000000 0.000000 7.067631\nNb Co Si\n4 4 4\ndirect\n0.250000 0.019996 0.819896 Nb\n0.250000 0.519996 0.680104 Nb\n0.750000 0.980004 0.180104 Nb\n0.750000 0.480004 0.319896 Nb\n0.250000 0.141401 0.436366 Co\n0.250000 0.641401 0.063634 Co\n0.750000 0.858599 0.563634 Co\n0.750000 0.358599 0.936366 Co\n0.250000 0.775538 0.382510 Si\n0.250000 0.275538 0.117490 Si\n0.750000 0.224462 0.617490 Si\n0.750000 0.724462 0.882510 Si\n",
"nsites": 12,
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"elements": [
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],
"chemical_system": "Co-Nb-Si",
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"volume": 162.45206447553255,
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"formula_full": "Nb4 Co4 Si4",
"formula_reduced": "NbCoSi",
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"energy": -99.02722855,
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},
{
"id": "mp-1022647",
"created_at": "2022-09-04T14:42:49.709843Z",
"structure_string": "Mg12 Zn2 Si2\n1.0\n4.978844 0.000000 0.000000\n0.000000 6.096157 0.000000\n0.000000 0.000000 10.701279\nMg Zn Si\n12 2 2\ndirect\n0.000000 0.256969 0.089233 Mg\n0.000000 0.743031 0.089233 Mg\n0.000000 0.000000 0.333703 Mg\n0.500000 0.743674 0.409483 Mg\n0.500000 0.256326 0.409483 Mg\n0.500000 0.000000 0.164264 Mg\n0.000000 0.756969 0.589233 Mg\n0.000000 0.243031 0.589233 Mg\n0.000000 0.500000 0.833703 Mg\n0.500000 0.243674 0.909483 Mg\n0.500000 0.756326 0.909483 Mg\n0.500000 0.500000 0.664264 Mg\n0.000000 0.500000 0.346321 Zn\n0.000000 0.000000 0.846321 Zn\n0.500000 0.500000 0.158280 Si\n0.500000 0.000000 0.658280 Si\n",
"nsites": 16,
"nelements": 3,
"elements": [
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"Zn",
"Si"
],
"chemical_system": "Mg-Si-Zn",
"density": 2.4470672470073294,
"density_atomic": 0.049260592762567904,
"volume": 324.8032372878401,
"volume_molar": 12.225067589069086,
"formula_full": "Mg12 Zn2 Si2",
"formula_reduced": "Mg6ZnSi",
"formula_anonymous": "ABC6",
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"updated_at": "2021-11-28T01:35:53.722000Z",
"spacegroup": 38
},
{
"id": "mp-6595",
"created_at": "2022-09-04T14:42:49.726593Z",
"structure_string": "Sr6 Cu2 Pt2 O12\n1.0\n4.920478 4.741519 0.000000\n-4.920478 4.741519 0.000000\n0.000000 0.135915 6.759076\nSr Cu Pt O\n6 2 2 12\ndirect\n0.098089 0.901911 0.750000 Sr\n0.901911 0.098089 0.250000 Sr\n0.759473 0.610174 0.122794 Sr\n0.389826 0.240527 0.377206 Sr\n0.240527 0.389826 0.877206 Sr\n0.610174 0.759473 0.622794 Sr\n0.693858 0.306142 0.750000 Cu\n0.306142 0.693858 0.250000 Cu\n0.000000 0.500000 0.500000 Pt\n0.500000 0.000000 0.000000 Pt\n0.282022 0.606861 0.536687 O\n0.393139 0.717978 0.963313 O\n0.717978 0.393139 0.463313 O\n0.606861 0.282022 0.036687 O\n0.077962 0.217903 0.568968 O\n0.782097 0.922038 0.931032 O\n0.922038 0.782097 0.431032 O\n0.217903 0.077962 0.068968 O\n0.104001 0.478193 0.214848 O\n0.521807 0.895999 0.285152 O\n0.478193 0.104001 0.714848 O\n0.895999 0.521807 0.785152 O\n",
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"nelements": 4,
"elements": [
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"Pt",
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],
"chemical_system": "Cu-O-Pt-Sr",
"density": 6.502260654613771,
"density_atomic": 0.06975583887711287,
"volume": 315.38578496284526,
"volume_molar": 8.63317086704248,
"formula_full": "Sr6 Cu2 Pt2 O12",
"formula_reduced": "Sr3CuPtO6",
"formula_anonymous": "ABC3D6",
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"energy_uncorrected": -130.84372382,
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"updated_at": "2021-11-28T01:35:51.587000Z",
"spacegroup": 15
},
{
"id": "mp-981699",
"created_at": "2022-09-04T14:43:01.745727Z",
"structure_string": "Sm2 Zn2 In2\n1.0\n2.357636 -4.083545 0.000000\n2.357636 4.083545 0.000000\n0.000000 0.000000 7.487931\nSm Zn In\n2 2 2\ndirect\n0.000000 0.000000 0.000000 Sm\n0.000000 0.000000 0.500000 Sm\n0.333333 0.666667 0.750000 Zn\n0.666667 0.333333 0.250000 Zn\n0.333333 0.666667 0.250000 In\n0.666667 0.333333 0.750000 In\n",
"nsites": 6,
"nelements": 3,
"elements": [
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"Zn",
"In"
],
"chemical_system": "In-Sm-Zn",
"density": 7.614807603338692,
"density_atomic": 0.041614561307738544,
"volume": 144.18030159275654,
"volume_molar": 14.471234516847202,
"formula_full": "Sm2 Zn2 In2",
"formula_reduced": "SmZnIn",
"formula_anonymous": "ABC",
"energy": -20.16096637,
"energy_per_atom": -3.3601610616666666,
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"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"band_gap": 0.0,
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"total_magnetization": 0.0002039,
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"updated_at": "2021-11-28T01:36:00.731000Z",
"spacegroup": 194
}
]
}