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{
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{
"id": "mp-504563",
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"structure_string": "Ba4 Fe8 Se12\n1.0\n5.424690 0.000000 0.000000\n0.000000 9.198872 0.000000\n0.000000 0.000000 12.160433\nBa Fe Se\n4 8 12\ndirect\n0.250000 0.520540 0.185465 Ba\n0.750000 0.479460 0.814535 Ba\n0.750000 0.020540 0.314535 Ba\n0.250000 0.979460 0.685465 Ba\n0.999917 0.360993 0.494543 Fe\n0.499917 0.639007 0.505457 Fe\n0.000083 0.860993 0.005457 Fe\n0.500083 0.139007 0.994543 Fe\n0.000083 0.639007 0.505457 Fe\n0.500083 0.360993 0.494543 Fe\n0.999917 0.139007 0.994543 Fe\n0.499917 0.860993 0.005457 Fe\n0.250000 0.231221 0.361376 Se\n0.750000 0.768779 0.638624 Se\n0.750000 0.731221 0.138624 Se\n0.250000 0.268779 0.861376 Se\n0.250000 0.490567 0.632457 Se\n0.750000 0.509433 0.367543 Se\n0.750000 0.990567 0.867543 Se\n0.250000 0.009433 0.132457 Se\n0.250000 0.810524 0.402438 Se\n0.750000 0.189476 0.597562 Se\n0.750000 0.310524 0.097562 Se\n0.250000 0.689476 0.902438 Se\n",
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{
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"structure_string": "Ba2 Fe4 Se6\n1.0\n4.566781 -6.034954 0.000000\n4.566781 6.034954 0.000000\n0.000000 0.000000 5.463671\nBa Fe Se\n2 4 6\ndirect\n0.314167 0.685833 0.750000 Ba\n0.685833 0.314167 0.250000 Ba\n0.138795 0.138795 0.000000 Fe\n0.138795 0.138795 0.500000 Fe\n0.861205 0.861205 0.000000 Fe\n0.861205 0.861205 0.500000 Fe\n0.866322 0.133678 0.750000 Se\n0.133678 0.866322 0.250000 Se\n0.410040 0.170641 0.750000 Se\n0.170641 0.410040 0.250000 Se\n0.589960 0.829359 0.250000 Se\n0.829359 0.589960 0.750000 Se\n",
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"elements": [
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"density": 5.358270392429783,
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"formula_full": "Ba2 Fe4 Se6",
"formula_reduced": "BaFe2Se3",
"formula_anonymous": "AB2C3",
"energy": -71.16147369999999,
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"updated_at": "2021-11-28T01:35:34.693000Z",
"spacegroup": 63
},
{
"id": "mp-1229328",
"created_at": "2022-09-04T14:48:17.004572Z",
"structure_string": "Ba18 Fe8 Se32\n1.0\n18.007139 7.049681 0.000000\n-18.007139 7.049681 0.000000\n0.000000 6.988181 7.107039\nBa Fe Se\n18 8 32\ndirect\n0.625602 0.374398 0.500000 Ba\n0.375123 0.624877 0.000000 Ba\n0.866162 0.403555 0.157047 Ba\n0.596445 0.133838 0.842953 Ba\n0.270481 0.308537 0.080833 Ba\n0.691463 0.729519 0.919167 Ba\n0.155708 0.622040 0.341098 Ba\n0.377960 0.844292 0.658902 Ba\n0.728785 0.691236 0.419857 Ba\n0.308764 0.271215 0.580143 Ba\n0.568773 0.891158 0.161078 Ba\n0.108842 0.431227 0.838922 Ba\n0.980964 0.798622 0.878178 Ba\n0.201378 0.019036 0.121822 Ba\n0.423039 0.100893 0.338903 Ba\n0.899107 0.576961 0.661097 Ba\n0.016941 0.202115 0.627895 Ba\n0.797885 0.983059 0.372105 Ba\n0.956026 0.294569 0.334920 Fe\n0.705431 0.043974 0.665080 Fe\n0.540290 0.376906 0.913273 Fe\n0.623094 0.459710 0.086727 Fe\n0.039230 0.701610 0.174325 Fe\n0.298390 0.960770 0.825675 Fe\n0.460861 0.623622 0.586450 Fe\n0.376378 0.539139 0.413550 Fe\n0.645151 0.551590 0.229148 Se\n0.448410 0.354849 0.770852 Se\n0.121790 0.526959 0.090493 Se\n0.473041 0.878210 0.909507 Se\n0.354451 0.447133 0.271621 Se\n0.552867 0.645549 0.728379 Se\n0.881008 0.472771 0.428153 Se\n0.527229 0.118992 0.571847 Se\n0.078761 0.291179 0.225126 Se\n0.708821 0.921239 0.774874 Se\n0.556580 0.267312 0.900027 Se\n0.732688 0.443420 0.099973 Se\n0.918387 0.706300 0.280477 Se\n0.293700 0.081613 0.719523 Se\n0.448138 0.736004 0.596697 Se\n0.263996 0.551862 0.403303 Se\n0.614986 0.745374 0.261796 Se\n0.254626 0.385014 0.738204 Se\n0.121929 0.753225 0.882691 Se\n0.246775 0.878071 0.117309 Se\n0.386026 0.254918 0.236860 Se\n0.745082 0.613974 0.763140 Se\n0.873655 0.245846 0.621888 Se\n0.754154 0.126345 0.378112 Se\n0.123147 0.876853 0.500000 Se\n0.870234 0.129766 0.000000 Se\n0.047897 0.024264 0.607412 Se\n0.975736 0.952103 0.392588 Se\n0.463018 0.964829 0.263061 Se\n0.035171 0.536982 0.736939 Se\n0.951816 0.975592 0.893603 Se\n0.024408 0.048184 0.106397 Se\n",
"nsites": 58,
"nelements": 3,
"elements": [
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],
"chemical_system": "Ba-Fe-Se",
"density": 5.011218000482998,
"density_atomic": 0.032143644539710144,
"volume": 1804.4002424288574,
"volume_molar": 18.735090081525353,
"formula_full": "Ba18 Fe8 Se32",
"formula_reduced": "Ba9(FeSe4)4",
"formula_anonymous": "A4B9C16",
"energy": -306.16333418,
"energy_per_atom": -5.278678175517241,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:38:59.429000Z",
"spacegroup": 5
},
{
"id": "mp-1077893",
"created_at": "2022-09-04T14:41:24.838366Z",
"structure_string": "Ba1 Fe2 Se4\n1.0\n-3.976561 3.976561 2.641286\n3.976561 -3.976561 2.641286\n3.976561 3.976561 -2.641286\nBa Fe Se\n1 2 4\ndirect\n0.500000 0.500000 0.000000 Ba\n0.750000 0.250000 0.500000 Fe\n0.250000 0.750000 0.500000 Fe\n0.300426 0.119974 0.420400 Se\n0.699574 0.880026 0.579600 Se\n0.880026 0.300426 0.180452 Se\n0.119974 0.699574 0.819548 Se\n",
"nsites": 7,
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"elements": [
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],
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"density": 5.614316529995814,
"density_atomic": 0.04189935346213209,
"volume": 167.06701706809102,
"volume_molar": 14.372872759105237,
"formula_full": "Ba1 Fe2 Se4",
"formula_reduced": "Ba(FeSe2)2",
"formula_anonymous": "AB2C4",
"energy": -39.57356781,
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"updated_at": "2021-11-28T01:35:21.638000Z",
"spacegroup": 87
},
{
"id": "mp-567429",
"created_at": "2022-09-04T14:42:48.593639Z",
"structure_string": "Ba6 Fe6 Se14\n1.0\n5.510054 -9.543694 0.000000\n5.510054 9.543694 0.000000\n0.000000 0.000000 7.353359\nBa Fe Se\n6 6 14\ndirect\n0.371854 0.185927 0.504021 Ba\n0.628146 0.814073 0.004021 Ba\n0.185927 0.371854 0.004021 Ba\n0.185927 0.814073 0.004021 Ba\n0.814073 0.628146 0.504021 Ba\n0.814073 0.185927 0.504021 Ba\n0.254865 0.745135 0.488591 Fe\n0.745135 0.490269 0.988591 Fe\n0.254865 0.509731 0.488591 Fe\n0.490269 0.745135 0.488591 Fe\n0.509731 0.254865 0.988591 Fe\n0.745135 0.254865 0.988591 Fe\n0.725434 0.862717 0.576034 Se\n0.454843 0.545157 0.314675 Se\n0.137283 0.862717 0.576034 Se\n0.666667 0.333333 0.247536 Se\n0.333333 0.666667 0.747536 Se\n0.454843 0.909685 0.314675 Se\n0.862717 0.725434 0.076034 Se\n0.545157 0.090315 0.814675 Se\n0.137283 0.274566 0.576034 Se\n0.274566 0.137283 0.076034 Se\n0.909685 0.454843 0.814675 Se\n0.545157 0.454843 0.814675 Se\n0.090315 0.545157 0.314675 Se\n0.862717 0.137283 0.076034 Se\n",
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"elements": [
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"Fe",
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],
"chemical_system": "Ba-Fe-Se",
"density": 4.8621452248034425,
"density_atomic": 0.03361903334135372,
"volume": 773.3714332594511,
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"formula_full": "Ba6 Fe6 Se14",
"formula_reduced": "Ba3Fe3Se7",
"formula_anonymous": "A3B3C7",
"energy": -145.54056646,
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"updated_at": "2021-11-28T01:35:49.300000Z",
"spacegroup": 186
},
{
"id": "mp-1189647",
"created_at": "2022-09-04T14:40:04.844497Z",
"structure_string": "Ba1 Fe4 Sb12\n1.0\n-4.623501 4.623501 4.623501\n4.623501 -4.623501 4.623501\n4.623501 4.623501 -4.623501\nBa Fe Sb\n1 4 12\ndirect\n0.000000 0.000000 0.000000 Ba\n0.000000 0.000000 0.500000 Fe\n0.500000 0.000000 0.000000 Fe\n0.000000 0.500000 0.000000 Fe\n0.500000 0.500000 0.500000 Fe\n0.337917 0.174447 0.836529 Sb\n0.662083 0.825553 0.163471 Sb\n0.662083 0.498612 0.836529 Sb\n0.337917 0.501388 0.163471 Sb\n0.174447 0.836529 0.337917 Sb\n0.825553 0.163471 0.662083 Sb\n0.498612 0.836529 0.662083 Sb\n0.501388 0.163471 0.337917 Sb\n0.836529 0.337917 0.174447 Sb\n0.163471 0.662083 0.825553 Sb\n0.836529 0.662083 0.498612 Sb\n0.163471 0.337917 0.501388 Sb\n",
"nsites": 17,
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"elements": [
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],
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"density": 7.652148202404765,
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"volume": 395.34191263258253,
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"formula_full": "Ba1 Fe4 Sb12",
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"energy": -90.6992861,
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{
"id": "mp-1196681",
"created_at": "2022-09-04T14:40:07.272618Z",
"structure_string": "Ba6 Fe25 S27\n1.0\n9.820089 0.000000 0.000000\n0.000000 9.820089 0.000000\n0.000000 0.000000 9.820089\nBa Fe S\n6 25 27\ndirect\n0.193891 0.500000 0.500000 Ba\n0.500000 0.500000 0.806109 Ba\n0.500000 0.193891 0.500000 Ba\n0.500000 0.500000 0.193891 Ba\n0.500000 0.806109 0.500000 Ba\n0.806109 0.500000 0.500000 Ba\n0.132998 0.361651 0.867002 Fe\n0.361651 0.132998 0.867002 Fe\n0.132998 0.132998 0.638349 Fe\n0.132998 0.638349 0.132998 Fe\n0.361651 0.867002 0.132998 Fe\n0.132998 0.867002 0.361651 Fe\n0.867002 0.361651 0.132998 Fe\n0.638349 0.132998 0.132998 Fe\n0.867002 0.132998 0.361651 Fe\n0.867002 0.638349 0.867002 Fe\n0.638349 0.867002 0.867002 Fe\n0.867002 0.867002 0.638349 Fe\n0.867002 0.638349 0.132998 Fe\n0.638349 0.867002 0.132998 Fe\n0.867002 0.867002 0.361651 Fe\n0.867002 0.361651 0.867002 Fe\n0.638349 0.132998 0.867002 Fe\n0.867002 0.132998 0.638349 Fe\n0.132998 0.638349 0.867002 Fe\n0.361651 0.867002 0.867002 Fe\n0.132998 0.867002 0.638349 Fe\n0.132998 0.361651 0.132998 Fe\n0.361651 0.132998 0.132998 Fe\n0.132998 0.132998 0.361651 Fe\n0.000000 0.000000 0.000000 Fe\n0.500000 0.500000 0.500000 S\n0.000000 0.237450 0.000000 S\n0.237450 0.000000 0.000000 S\n0.000000 0.000000 0.762550 S\n0.000000 0.762550 0.000000 S\n0.000000 0.000000 0.237450 S\n0.762550 0.000000 0.000000 S\n0.274854 0.274854 0.725146 S\n0.274854 0.725146 0.274854 S\n0.725146 0.274854 0.274854 S\n0.725146 0.725146 0.725146 S\n0.725146 0.725146 0.274854 S\n0.725146 0.274854 0.725146 S\n0.274854 0.725146 0.725146 S\n0.274854 0.274854 0.274854 S\n0.244895 0.500000 0.000000 S\n0.500000 0.000000 0.755105 S\n0.000000 0.244895 0.500000 S\n0.244895 0.000000 0.500000 S\n0.500000 0.244895 0.000000 S\n0.000000 0.500000 0.755105 S\n0.500000 0.000000 0.244895 S\n0.000000 0.755105 0.500000 S\n0.500000 0.755105 0.000000 S\n0.000000 0.500000 0.244895 S\n0.755105 0.500000 0.000000 S\n0.755105 0.000000 0.500000 S\n",
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],
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"volume": 946.9919156841532,
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"formula_full": "Ba6 Fe25 S27",
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"energy": -387.58768666,
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"updated_at": "2021-11-28T01:34:50.090000Z",
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{
"id": "mp-680291",
"created_at": "2022-09-04T14:40:33.078823Z",
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