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{
"id": "mp-21054",
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"structure_string": "Pr3 Sn3 Pd3\n1.0\n3.851964 -6.671797 0.000000\n3.851964 6.671797 0.000000\n0.000000 0.000000 4.170765\nPr Sn Pd\n3 3 3\ndirect\n0.000000 0.588571 0.000000 Pr\n0.411429 0.411429 0.000000 Pr\n0.588571 0.000000 0.000000 Pr\n0.749244 0.749244 0.500000 Sn\n0.000000 0.250756 0.500000 Sn\n0.250756 0.000000 0.500000 Sn\n0.666667 0.333333 0.500000 Pd\n0.000000 0.000000 0.000000 Pd\n0.333333 0.666667 0.500000 Pd\n",
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{
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"structure_string": "Sr1 Ca1 Zr1 Fe1 O6\n1.0\n0.000000 -4.022316 -4.022316\n4.022316 0.000000 -4.022316\n4.022316 -4.022316 0.000000\nSr Ca Zr Fe O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Sr\n0.250000 0.250000 0.250000 Ca\n0.500000 0.500000 0.500000 Zr\n0.000000 0.000000 0.000000 Fe\n0.757728 0.242272 0.242272 O\n0.242272 0.757728 0.757728 O\n0.757728 0.242272 0.757728 O\n0.242272 0.757728 0.242272 O\n0.757728 0.757728 0.242272 O\n0.242272 0.242272 0.757728 O\n",
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"Fe",
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],
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"volume": 130.1543103194521,
"volume_molar": 7.8380757726446095,
"formula_full": "Sr1 Ca1 Zr1 Fe1 O6",
"formula_reduced": "SrCaZrFeO6",
"formula_anonymous": "ABCDE6",
"energy": -78.83042905,
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"updated_at": "2021-11-28T01:36:53.135000Z",
"spacegroup": 216
},
{
"id": "mp-755198",
"created_at": "2022-09-04T14:45:13.324000Z",
"structure_string": "Cs6 La2 O6\n1.0\n6.631695 4.107361 0.000000\n-6.631695 4.107361 0.000000\n0.000000 1.224153 7.738256\nCs La O\n6 2 6\ndirect\n0.645602 0.645602 0.648529 Cs\n0.787716 0.212284 0.500000 Cs\n0.212284 0.787716 0.500000 Cs\n0.741975 0.258025 0.000000 Cs\n0.258025 0.741975 0.000000 Cs\n0.354398 0.354398 0.351471 Cs\n0.818692 0.818692 0.153705 La\n0.181308 0.181308 0.846295 La\n0.898032 0.898032 0.853313 O\n0.546856 0.825832 0.268784 O\n0.825832 0.546856 0.268784 O\n0.453144 0.174168 0.731216 O\n0.174168 0.453144 0.731216 O\n0.101968 0.101968 0.146687 O\n",
"nsites": 14,
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"elements": [
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],
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"density": 4.613542272853032,
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"volume": 421.5610796849953,
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"formula_full": "Cs6 La2 O6",
"formula_reduced": "Cs3LaO3",
"formula_anonymous": "AB3C3",
"energy": -74.88855038,
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"updated_at": "2021-11-28T01:36:53.259000Z",
"spacegroup": 12
},
{
"id": "mp-1212913",
"created_at": "2022-09-04T14:45:12.983467Z",
"structure_string": "Dy16 Mg4 Co4\n1.0\n0.000000 6.754479 6.754479\n6.754479 0.000000 6.754479\n6.754479 6.754479 0.000000\nDy Mg Co\n16 4 4\ndirect\n0.814069 0.185931 0.185931 Dy\n0.185931 0.814069 0.814069 Dy\n0.185931 0.814069 0.185931 Dy\n0.814069 0.185931 0.814069 Dy\n0.185931 0.185931 0.814069 Dy\n0.814069 0.814069 0.185931 Dy\n0.936475 0.563525 0.563525 Dy\n0.563525 0.936475 0.936475 Dy\n0.563525 0.936475 0.563525 Dy\n0.936475 0.563525 0.936475 Dy\n0.563525 0.563525 0.936475 Dy\n0.936475 0.936475 0.563525 Dy\n0.344623 0.344623 0.344623 Dy\n0.344623 0.344623 0.966130 Dy\n0.344623 0.966130 0.344623 Dy\n0.966130 0.344623 0.344623 Dy\n0.578758 0.578758 0.578758 Mg\n0.578758 0.578758 0.263726 Mg\n0.578758 0.263726 0.578758 Mg\n0.263726 0.578758 0.578758 Mg\n0.140841 0.140841 0.140841 Co\n0.140841 0.140841 0.577476 Co\n0.140841 0.577476 0.140841 Co\n0.577476 0.140841 0.140841 Co\n",
"nsites": 24,
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],
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"density": 7.902210702975683,
"density_atomic": 0.03894087256456431,
"volume": 616.3190092930708,
"volume_molar": 15.46483261261092,
"formula_full": "Dy16 Mg4 Co4",
"formula_reduced": "Dy4MgCo",
"formula_anonymous": "ABC4",
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"updated_at": "2021-11-28T01:36:56.806000Z",
"spacegroup": 216
},
{
"id": "mp-1226538",
"created_at": "2022-09-04T14:45:13.023657Z",
"structure_string": "Ce1 Zn2 Ni3\n1.0\n2.596650 -4.497530 0.000000\n2.596650 4.497530 0.000000\n0.000000 0.000000 3.900934\nCe Zn Ni\n1 2 3\ndirect\n0.000000 0.000000 0.000000 Ce\n0.666667 0.333333 0.000000 Zn\n0.333333 0.666667 0.000000 Zn\n0.500000 0.500000 0.500000 Ni\n0.500000 0.000000 0.500000 Ni\n0.000000 0.500000 0.500000 Ni\n",
"nsites": 6,
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"elements": [
"Ce",
"Zn",
"Ni"
],
"chemical_system": "Ce-Ni-Zn",
"density": 8.146748966952346,
"density_atomic": 0.06585142355521503,
"volume": 91.11420340016076,
"volume_molar": 9.145042635183978,
"formula_full": "Ce1 Zn2 Ni3",
"formula_reduced": "CeZn2Ni3",
"formula_anonymous": "AB2C3",
"energy": -27.75968804,
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"updated_at": "2021-11-28T01:36:51.804000Z",
"spacegroup": 191
},
{
"id": "mp-1017567",
"created_at": "2022-09-04T14:45:13.026278Z",
"structure_string": "Hf2 S1 N2\n1.0\n1.795005 -3.109040 0.000000\n1.795005 3.109040 0.000000\n0.000000 0.000000 6.424894\nHf S N\n2 1 2\ndirect\n0.666667 0.333333 0.703540 Hf\n0.333333 0.666667 0.296460 Hf\n0.000000 0.000000 0.000000 S\n0.666667 0.333333 0.365307 N\n0.333333 0.666667 0.634693 N\n",
"nsites": 5,
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"elements": [
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"S",
"N"
],
"chemical_system": "Hf-N-S",
"density": 9.657351425283057,
"density_atomic": 0.06972396392440403,
"volume": 71.71135601844281,
"volume_molar": 8.637117600670717,
"formula_full": "Hf2 S1 N2",
"formula_reduced": "Hf2SN2",
"formula_anonymous": "AB2C2",
"energy": -50.70515657,
"energy_per_atom": -10.141031314,
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"updated_at": "2021-11-28T01:36:55.693000Z",
"spacegroup": 164
},
{
"id": "mp-1227140",
"created_at": "2022-09-04T14:45:13.132671Z",
"structure_string": "Ca2 Sm2 Mg2 Nb2 O12\n1.0\n5.727625 0.000000 0.000000\n0.000000 5.501786 0.000000\n0.000000 5.469107 7.896083\nCa Sm Mg Nb O\n2 2 2 2 12\ndirect\n0.197800 0.736796 0.751313 Ca\n0.802200 0.736796 0.251313 Ca\n0.311788 0.267720 0.247193 Sm\n0.688212 0.267720 0.747193 Sm\n0.246841 0.501732 0.499731 Mg\n0.753159 0.501732 0.999731 Mg\n0.754547 0.001411 0.499155 Nb\n0.245453 0.001411 0.999155 Nb\n0.951362 0.243245 0.942993 O\n0.048638 0.243245 0.442993 O\n0.537984 0.749345 0.055339 O\n0.462016 0.749345 0.555339 O\n0.941085 0.646810 0.552818 O\n0.058915 0.646810 0.052818 O\n0.553741 0.341899 0.451465 O\n0.446259 0.341899 0.951465 O\n0.786656 0.862718 0.744866 O\n0.213344 0.862718 0.244866 O\n0.712856 0.148324 0.255127 O\n0.287144 0.148324 0.755127 O\n",
"nsites": 20,
"nelements": 5,
"elements": [
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"Sm",
"Mg",
"Nb",
"O"
],
"chemical_system": "Ca-Mg-Nb-O-Sm",
"density": 5.38752793274247,
"density_atomic": 0.08037852289851531,
"volume": 248.82268644388617,
"volume_molar": 7.492226210232132,
"formula_full": "Ca2 Sm2 Mg2 Nb2 O12",
"formula_reduced": "CaSmMgNbO6",
"formula_anonymous": "ABCDE6",
"energy": -164.39534718,
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"spacegroup": 7
},
{
"id": "mp-1045401",
"created_at": "2022-09-04T14:45:13.142280Z",
"structure_string": "Li2 Mn4 S8\n1.0\n0.000000 4.932553 4.932553\n4.932553 0.000000 4.932553\n4.932553 4.932553 0.000000\nLi Mn S\n2 4 8\ndirect\n0.250000 0.250000 0.250000 Li\n0.000000 0.000000 0.000000 Li\n0.125000 0.625000 0.625000 Mn\n0.625000 0.625000 0.125000 Mn\n0.625000 0.625000 0.625000 Mn\n0.625000 0.125000 0.625000 Mn\n0.411409 0.862864 0.862864 S\n0.862864 0.862864 0.411409 S\n0.862864 0.862864 0.862864 S\n0.838591 0.387136 0.387136 S\n0.387136 0.838591 0.387136 S\n0.387136 0.387136 0.838591 S\n0.862864 0.411409 0.862864 S\n0.387136 0.387136 0.387136 S\n",
"nsites": 14,
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"elements": [
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],
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"density": 3.391068254028976,
"density_atomic": 0.058328761989588716,
"volume": 240.01880928827023,
"volume_molar": 10.32447896129685,
"formula_full": "Li2 Mn4 S8",
"formula_reduced": "Li(MnS2)2",
"formula_anonymous": "AB2C4",
"energy": -87.91893663,
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"updated_at": "2021-11-28T01:36:53.421000Z",
"spacegroup": 227
},
{
"id": "mp-1202615",
"created_at": "2022-09-04T14:45:13.164751Z",
"structure_string": "Ho40 Ir8 Br72\n1.0\n12.939467 -0.000000 0.000000\n0.000000 12.939467 0.000000\n-6.469734 -6.469734 22.993466\nHo Ir Br\n40 8 72\ndirect\n0.107479 0.245075 0.318197 Ho\n0.210718 0.573122 0.318197 Ho\n0.745075 0.710718 0.818197 Ho\n0.073122 0.607479 0.818197 Ho\n0.892521 0.754925 0.681803 Ho\n0.789282 0.426878 0.681803 Ho\n0.254925 0.289282 0.181803 Ho\n0.926878 0.392521 0.181803 Ho\n0.834839 0.359738 0.310313 Ho\n0.475474 0.450575 0.310313 Ho\n0.859738 0.975474 0.810313 Ho\n0.950575 0.334839 0.810313 Ho\n0.165161 0.640262 0.689687 Ho\n0.524526 0.549425 0.689687 Ho\n0.140262 0.024526 0.189687 Ho\n0.049425 0.665161 0.189687 Ho\n0.918496 0.627520 0.307485 Ho\n0.388988 0.179965 0.307485 Ho\n0.127520 0.888988 0.807485 Ho\n0.679965 0.418496 0.807485 Ho\n0.081504 0.372480 0.692515 Ho\n0.611012 0.820035 0.692515 Ho\n0.872480 0.111012 0.192515 Ho\n0.320035 0.581504 0.192515 Ho\n0.868250 0.917141 0.432878 Ho\n0.564628 0.015737 0.432878 Ho\n0.417141 0.064628 0.932878 Ho\n0.515737 0.368250 0.932878 Ho\n0.131750 0.082859 0.567122 Ho\n0.435372 0.984263 0.567122 Ho\n0.582859 0.935372 0.067122 Ho\n0.484263 0.631750 0.067122 Ho\n0.069346 0.505588 0.420877 Ho\n0.351531 0.415289 0.420877 Ho\n0.005588 0.851531 0.920877 Ho\n0.915289 0.569346 0.920877 Ho\n0.930654 0.494412 0.579123 Ho\n0.648469 0.584711 0.579123 Ho\n0.994412 0.148469 0.079123 Ho\n0.084711 0.430654 0.079123 Ho\n0.023927 0.441770 0.302943 Ir\n0.279016 0.361172 0.302943 Ir\n0.941770 0.779016 0.802943 Ir\n0.861172 0.523927 0.802943 Ir\n0.976073 0.558230 0.697057 Ir\n0.720984 0.638828 0.697057 Ir\n0.058230 0.220984 0.197057 Ir\n0.138828 0.476073 0.197057 Ir\n0.971033 0.715887 0.433687 Br\n0.462653 0.217799 0.433687 Br\n0.215887 0.962653 0.933687 Br\n0.717799 0.471033 0.933687 Br\n0.028967 0.284113 0.566313 Br\n0.537347 0.782201 0.566313 Br\n0.784113 0.037347 0.066313 Br\n0.282201 0.528967 0.066313 Br\n0.810797 0.836339 0.315519 Br\n0.504722 0.979181 0.315519 Br\n0.336339 0.004722 0.815519 Br\n0.479181 0.310797 0.815519 Br\n0.189203 0.163661 0.684481 Br\n0.495278 0.020819 0.684481 Br\n0.663661 0.995278 0.184481 Br\n0.520819 0.689203 0.184481 Br\n0.178879 0.325015 0.451666 Br\n0.272787 0.626651 0.451666 Br\n0.825015 0.772787 0.951666 Br\n0.126651 0.678879 0.951666 Br\n0.821121 0.674985 0.548334 Br\n0.727213 0.373349 0.548334 Br\n0.174985 0.227213 0.048334 Br\n0.873349 0.321121 0.048334 Br\n0.890408 0.144646 0.314767 Br\n0.424359 0.670120 0.314767 Br\n0.644646 0.924359 0.814767 Br\n0.170120 0.390408 0.814767 Br\n0.109592 0.855354 0.685233 Br\n0.575641 0.329880 0.685233 Br\n0.355354 0.075641 0.185233 Br\n0.829880 0.609592 0.185233 Br\n0.714041 0.544203 0.314969 Br\n0.600928 0.270766 0.314969 Br\n0.044203 0.100928 0.814969 Br\n0.770766 0.214041 0.814969 Br\n0.285959 0.455797 0.685031 Br\n0.399072 0.729234 0.685031 Br\n0.955797 0.899072 0.185031 Br\n0.229234 0.785959 0.185031 Br\n0.883197 0.415044 0.437293 Br\n0.554097 0.522249 0.437293 Br\n0.915044 0.054097 0.937293 Br\n0.022249 0.383197 0.937293 Br\n0.116803 0.584956 0.562707 Br\n0.445903 0.477751 0.562707 Br\n0.084956 0.945903 0.062707 Br\n0.977751 0.616803 0.062707 Br\n0.218491 0.039312 0.312785 Br\n0.094294 0.773474 0.312785 Br\n0.539312 0.594294 0.812785 Br\n0.273474 0.718491 0.812785 Br\n0.781509 0.960688 0.687215 Br\n0.905706 0.226526 0.687215 Br\n0.460688 0.405706 0.187215 Br\n0.726526 0.281509 0.187215 Br\n0.765287 0.107389 0.438487 Br\n0.673200 0.831098 0.438487 Br\n0.607389 0.173200 0.938487 Br\n0.331098 0.265287 0.938487 Br\n0.234713 0.892611 0.561513 Br\n0.326800 0.168902 0.561513 Br\n0.392611 0.826800 0.061513 Br\n0.668902 0.734713 0.061513 Br\n0.060961 0.027564 0.443436 Br\n0.382475 0.915872 0.443436 Br\n0.527564 0.882475 0.943436 Br\n0.415872 0.560961 0.943436 Br\n0.939039 0.972436 0.556564 Br\n0.617525 0.084128 0.556564 Br\n0.472436 0.117525 0.056564 Br\n0.584128 0.439039 0.056564 Br\n",
"nsites": 120,
"nelements": 3,
"elements": [
"Ho",
"Ir",
"Br"
],
"chemical_system": "Br-Ho-Ir",
"density": 5.990357483455996,
"density_atomic": 0.03117051877099697,
"volume": 3849.7915572600486,
"volume_molar": 19.319988878733014,
"formula_full": "Ho40 Ir8 Br72",
"formula_reduced": "Ho5IrBr9",
"formula_anonymous": "AB5C9",
"energy": -613.02307408,
"energy_per_atom": -5.108525617333333,
"energy_above_hull": null,
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"band_gap": 0.7642000000000002,
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"total_magnetization": 5.56e-05,
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"updated_at": "2021-11-28T01:36:56.016000Z",
"spacegroup": 88
},
{
"id": "mp-1225631",
"created_at": "2022-09-04T14:45:13.172616Z",
"structure_string": "In6 H22 C12 O38\n1.0\n0.009829 0.012721 -8.213277\n-0.053085 -11.010560 2.754448\n-9.561567 5.456094 2.739997\nIn H C O\n6 22 12 38\ndirect\n0.449962 0.589465 0.592353 In\n0.851742 0.406284 0.997517 In\n0.852801 0.001893 0.400561 In\n0.956520 0.600984 0.597608 In\n0.353250 0.404854 0.002010 In\n0.357239 0.003794 0.405991 In\n0.199580 0.668290 0.496761 H\n0.694508 0.498724 0.169361 H\n0.525027 0.833062 0.334816 H\n0.697872 0.499550 0.667045 H\n0.024091 0.328793 0.832339 H\n0.194882 0.168816 0.497897 H\n0.531559 0.888659 0.675353 H\n0.865943 0.335415 0.227511 H\n0.644044 0.786336 0.109334 H\n0.050852 0.646663 0.867196 H\n0.152827 0.108710 0.787268 H\n0.369324 0.209915 0.326030 H\n0.538779 0.849534 0.794844 H\n0.719582 0.222722 0.079030 H\n0.748732 0.923239 0.106539 H\n0.123843 0.800252 0.894603 H\n0.231800 0.117380 0.933334 H\n0.300944 0.062533 0.186807 H\n0.034274 0.959139 0.026773 H\n0.801146 0.997981 0.913956 H\n0.891279 0.121270 0.068208 H\n0.501053 0.054666 0.039398 H\n0.358105 0.412220 0.276049 C\n0.076098 0.723306 0.130626 C\n0.949183 0.865125 0.588219 C\n0.868265 0.278213 0.411785 C\n0.447097 0.585641 0.861573 C\n0.587239 0.137299 0.726232 C\n0.423428 0.566692 0.311288 C\n0.111470 0.689643 0.252283 C\n0.857352 0.747508 0.434178 C\n0.917193 0.309490 0.564203 C\n0.351734 0.431593 0.744539 C\n0.608665 0.256860 0.690928 C\n0.478334 0.659940 0.437386 O\n0.040977 0.563052 0.219745 O\n0.815038 0.780503 0.340458 O\n0.964823 0.434308 0.657600 O\n0.309362 0.338577 0.778764 O\n0.534525 0.225911 0.565673 O\n0.583988 0.839797 0.720541 O\n0.848558 0.285033 0.126083 O\n0.752037 0.875313 0.161908 O\n0.108680 0.702323 0.830125 O\n0.257993 0.161801 0.878433 O\n0.388407 0.121478 0.287765 O\n0.346602 0.387169 0.373408 O\n0.967948 0.625345 0.011077 O\n0.962101 0.986637 0.612270 O\n0.863203 0.378102 0.388763 O\n0.461281 0.610454 0.983770 O\n0.480907 0.015729 0.628477 O\n0.204724 0.630332 0.560700 O\n0.636263 0.436316 0.067991 O\n0.568894 0.934046 0.370563 O\n0.702215 0.562154 0.627477 O\n0.069023 0.371835 0.934341 O\n0.138218 0.067066 0.437509 O\n0.506263 0.675105 0.826626 O\n0.679963 0.169997 0.849836 O\n0.840263 0.156476 0.321484 O\n0.007888 0.831205 0.678894 O\n0.322122 0.321705 0.151912 O\n0.165100 0.848445 0.166350 O\n0.321564 0.405266 0.619720 O\n0.701744 0.381347 0.789825 O\n0.910071 0.209043 0.588499 O\n0.831122 0.623036 0.408451 O\n0.419540 0.592360 0.211932 O\n0.208459 0.788583 0.375069 O\n0.857150 0.019713 0.010931 O\n0.152963 0.949484 0.027798 O\n",
"nsites": 78,
"nelements": 4,
"elements": [
"In",
"H",
"C",
"O"
],
"chemical_system": "C-H-In-O",
"density": 2.8047280875479994,
"density_atomic": 0.09004011792118634,
"volume": 866.2805180716749,
"volume_molar": 6.688286176247885,
"formula_full": "In6 H22 C12 O38",
"formula_reduced": "In3H11C6O19",
"formula_anonymous": "A3B6C11D19",
"energy": -500.82450967,
"energy_per_atom": -6.420827047051282,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -474.71850967,
"band_gap": 0.1768,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0002111,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:55.206000Z",
"spacegroup": 1
},
{
"id": "mp-714973",
"created_at": "2022-09-04T14:45:13.187619Z",
"structure_string": "K4 Nb6 Br18\n1.0\n8.913205 5.397664 0.000000\n-8.913205 5.397664 0.000000\n0.000000 4.299349 9.379891\nK Nb Br\n4 6 18\ndirect\n0.731890 0.054999 0.827511 K\n0.944915 0.270562 0.166432 K\n0.271531 0.945940 0.171434 K\n0.048074 0.727244 0.828877 K\n0.451359 0.282898 0.635051 Nb\n0.716969 0.548516 0.365712 Nb\n0.540172 0.710903 0.370501 Nb\n0.292252 0.454188 0.631179 Nb\n0.611887 0.609727 0.625721 Nb\n0.383657 0.388045 0.379190 Nb\n0.005436 0.611133 0.176167 Br\n0.392429 0.000433 0.815577 Br\n0.814273 0.819721 0.173771 Br\n0.185801 0.181455 0.828815 Br\n0.620765 0.420735 0.185547 Br\n0.585030 0.376386 0.813500 Br\n0.381041 0.589677 0.812840 Br\n0.409587 0.615418 0.190547 Br\n0.305132 0.103073 0.509666 Br\n0.905924 0.695088 0.485613 Br\n0.694853 0.898497 0.491530 Br\n0.102276 0.311634 0.509252 Br\n0.290378 0.705412 0.499254 Br\n0.704265 0.293287 0.505201 Br\n0.769441 0.774019 0.784351 Br\n0.226893 0.226872 0.209414 Br\n0.611628 0.004788 0.176391 Br\n0.994679 0.388883 0.823938 Br\n",
"nsites": 28,
"nelements": 3,
"elements": [
"K",
"Nb",
"Br"
],
"chemical_system": "Br-K-Nb",
"density": 3.959539849031222,
"density_atomic": 0.031023479273877344,
"volume": 902.542224642637,
"volume_molar": 19.411558280862504,
"formula_full": "K4 Nb6 Br18",
"formula_reduced": "K2(NbBr3)3",
"formula_anonymous": "A2B3C9",
"energy": -136.63589433,
"energy_per_atom": -4.879853368928572,
"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -127.02389433,
"band_gap": 1.0769000000000002,
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"total_magnetization": 0.0002968,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:55.237000Z",
"spacegroup": 1
},
{
"id": "mp-754816",
"created_at": "2022-09-04T14:45:13.201151Z",
"structure_string": "Li4 Fe4 F12\n1.0\n5.330270 0.000000 0.000000\n0.000000 5.353386 0.000000\n0.000000 0.000000 7.896101\nLi Fe F\n4 4 12\ndirect\n0.024842 0.016493 0.250000 Li\n0.475158 0.516493 0.750000 Li\n0.524842 0.483507 0.250000 Li\n0.975158 0.983507 0.750000 Li\n0.000000 0.500000 0.000000 Fe\n0.000000 0.500000 0.500000 Fe\n0.500000 0.000000 0.500000 Fe\n0.500000 0.000000 0.000000 Fe\n0.105253 0.633602 0.750000 F\n0.169998 0.163229 0.925444 F\n0.169998 0.163229 0.574556 F\n0.330002 0.663229 0.074556 F\n0.330002 0.663229 0.425444 F\n0.394747 0.133602 0.250000 F\n0.605253 0.866398 0.750000 F\n0.669998 0.336771 0.574556 F\n0.669998 0.336771 0.925444 F\n0.830002 0.836771 0.074556 F\n0.830002 0.836771 0.425444 F\n0.894747 0.366398 0.250000 F\n",
"nsites": 20,
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"elements": [
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"Fe",
"F"
],
"chemical_system": "F-Fe-Li",
"density": 3.531078082714771,
"density_atomic": 0.08876454548680682,
"volume": 225.31518513743333,
"volume_molar": 6.784398801315416,
"formula_full": "Li4 Fe4 F12",
"formula_reduced": "LiFeF3",
"formula_anonymous": "ABC3",
"energy": -120.0973219,
"energy_per_atom": -6.004866095,
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"band_gap": 3.3132,
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"total_magnetization": 16.0000017,
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"updated_at": "2021-11-28T01:36:52.165000Z",
"spacegroup": 62
}
]
}