HTTP 200 OK
Allow: GET, HEAD, OPTIONS
Content-Type: application/json
Vary: Accept
{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-formula_anonymous&page=10235",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-formula_anonymous&page=10233",
"results": [
{
"id": "mp-1200191",
"created_at": "2022-09-04T14:43:18.522692Z",
"structure_string": "Ga42 Rh8\n1.0\n3.283094 -20.285103 0.000000\n3.283094 20.285103 0.000000\n0.000000 0.000000 6.571216\nGa Rh\n42 8\ndirect\n0.000000 0.000000 0.000000 Ga\n0.500000 0.500000 0.500000 Ga\n0.879267 0.120733 0.000000 Ga\n0.379267 0.620733 0.500000 Ga\n0.120733 0.879267 0.000000 Ga\n0.620733 0.379267 0.500000 Ga\n0.756741 0.243259 0.000000 Ga\n0.256741 0.743259 0.500000 Ga\n0.243259 0.756741 0.000000 Ga\n0.743259 0.256741 0.500000 Ga\n0.614209 0.682433 0.851957 Ga\n0.317567 0.385791 0.148043 Ga\n0.817567 0.885791 0.351957 Ga\n0.114209 0.182433 0.648043 Ga\n0.385791 0.317567 0.148043 Ga\n0.682433 0.614209 0.851957 Ga\n0.182433 0.114209 0.648043 Ga\n0.885791 0.817567 0.351957 Ga\n0.562791 0.734501 0.148433 Ga\n0.265499 0.437209 0.851567 Ga\n0.765499 0.937209 0.648433 Ga\n0.062791 0.234501 0.351567 Ga\n0.437209 0.265499 0.851567 Ga\n0.734501 0.562791 0.148433 Ga\n0.234501 0.062791 0.351567 Ga\n0.937209 0.765499 0.648433 Ga\n0.492812 0.798429 0.144728 Ga\n0.201571 0.507188 0.855272 Ga\n0.701571 0.007188 0.644728 Ga\n0.992812 0.298429 0.355272 Ga\n0.507188 0.201571 0.855272 Ga\n0.798430 0.492812 0.144728 Ga\n0.298430 0.992812 0.355272 Ga\n0.007188 0.701571 0.644728 Ga\n0.457136 0.865067 0.839306 Ga\n0.134933 0.542864 0.160694 Ga\n0.634933 0.042864 0.339306 Ga\n0.957136 0.365067 0.660694 Ga\n0.542864 0.134933 0.160694 Ga\n0.865067 0.457136 0.839306 Ga\n0.365067 0.957136 0.660694 Ga\n0.042864 0.634933 0.339306 Ga\n0.939596 0.060404 0.000000 Rh\n0.439596 0.560404 0.500000 Rh\n0.060404 0.939596 0.000000 Rh\n0.560404 0.439596 0.500000 Rh\n0.818149 0.181851 0.000000 Rh\n0.318149 0.681851 0.500000 Rh\n0.181851 0.818149 0.000000 Rh\n0.681851 0.318149 0.500000 Rh\n",
"nsites": 50,
"nelements": 2,
"elements": [
"Ga",
"Rh"
],
"chemical_system": "Ga-Rh",
"density": 7.117549709981068,
"density_atomic": 0.057125988888258185,
"volume": 875.2583714183567,
"volume_molar": 10.541858228099409,
"formula_full": "Ga42 Rh8",
"formula_reduced": "Ga21Rh4",
"formula_anonymous": "A4B21",
"energy": -201.15886486,
"energy_per_atom": -4.0231772972,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -201.15886486,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004888,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:08.019000Z",
"spacegroup": 64
},
{
"id": "mp-1197757",
"created_at": "2022-09-04T14:42:05.479271Z",
"structure_string": "Ba20 Cd4 Hg99\n1.0\n0.000000 12.158253 12.158253\n12.158253 0.000000 12.158253\n12.158253 12.158253 0.000000\nBa Cd Hg\n20 4 99\ndirect\n0.595751 0.595751 0.212746 Ba\n0.595751 0.212746 0.595751 Ba\n0.212746 0.595751 0.595751 Ba\n0.595751 0.595751 0.595751 Ba\n0.842364 0.842364 0.472909 Ba\n0.842364 0.472909 0.842364 Ba\n0.472909 0.842364 0.842364 Ba\n0.842364 0.842364 0.842364 Ba\n0.184046 0.184046 0.815954 Ba\n0.815954 0.184046 0.815954 Ba\n0.184046 0.815954 0.815954 Ba\n0.815954 0.815954 0.184046 Ba\n0.184046 0.815954 0.184046 Ba\n0.815954 0.184046 0.184046 Ba\n0.053353 0.053353 0.446647 Ba\n0.446647 0.053353 0.446647 Ba\n0.053353 0.446647 0.446647 Ba\n0.446647 0.446647 0.053353 Ba\n0.053353 0.446647 0.053353 Ba\n0.446647 0.053353 0.053353 Ba\n0.123914 0.123914 0.628258 Cd\n0.123914 0.628258 0.123914 Cd\n0.628258 0.123914 0.123914 Cd\n0.123914 0.123914 0.123914 Cd\n0.418842 0.825899 0.107963 Hg\n0.647296 0.418842 0.107963 Hg\n0.825899 0.647296 0.107963 Hg\n0.647296 0.825899 0.107963 Hg\n0.825899 0.418842 0.107963 Hg\n0.418842 0.647296 0.107963 Hg\n0.647296 0.107963 0.825899 Hg\n0.825899 0.107963 0.418842 Hg\n0.418842 0.107963 0.647296 Hg\n0.418842 0.107963 0.825899 Hg\n0.647296 0.107963 0.418842 Hg\n0.825899 0.107963 0.647296 Hg\n0.107963 0.647296 0.418842 Hg\n0.107963 0.825899 0.647296 Hg\n0.107963 0.418842 0.825899 Hg\n0.107963 0.418842 0.647296 Hg\n0.107963 0.647296 0.825899 Hg\n0.107963 0.825899 0.418842 Hg\n0.825899 0.418842 0.647296 Hg\n0.418842 0.647296 0.825899 Hg\n0.647296 0.825899 0.418842 Hg\n0.825899 0.647296 0.418842 Hg\n0.418842 0.825899 0.647296 Hg\n0.647296 0.418842 0.825899 Hg\n0.618111 0.795181 0.968598 Hg\n0.618111 0.618111 0.968598 Hg\n0.795181 0.618111 0.968598 Hg\n0.618111 0.968598 0.795181 Hg\n0.795181 0.968598 0.618111 Hg\n0.618111 0.968598 0.618111 Hg\n0.968598 0.618111 0.618111 Hg\n0.968598 0.795181 0.618111 Hg\n0.968598 0.618111 0.795181 Hg\n0.795181 0.618111 0.618111 Hg\n0.618111 0.618111 0.795181 Hg\n0.618111 0.795181 0.618111 Hg\n0.994964 0.298856 0.711215 Hg\n0.994964 0.994964 0.711215 Hg\n0.298856 0.994964 0.711215 Hg\n0.994964 0.711215 0.298856 Hg\n0.298856 0.711215 0.994964 Hg\n0.994964 0.711215 0.994964 Hg\n0.711215 0.994964 0.994964 Hg\n0.711215 0.298856 0.994964 Hg\n0.711215 0.994964 0.298856 Hg\n0.298856 0.994964 0.994964 Hg\n0.994964 0.994964 0.298856 Hg\n0.994964 0.298856 0.994964 Hg\n0.453715 0.823803 0.268767 Hg\n0.453715 0.453715 0.268767 Hg\n0.823803 0.453715 0.268767 Hg\n0.453715 0.268767 0.823803 Hg\n0.823803 0.268767 0.453715 Hg\n0.453715 0.268767 0.453715 Hg\n0.268767 0.453715 0.453715 Hg\n0.268767 0.823803 0.453715 Hg\n0.268767 0.453715 0.823803 Hg\n0.823803 0.453715 0.453715 Hg\n0.453715 0.453715 0.823803 Hg\n0.453715 0.823803 0.453715 Hg\n0.201167 0.201167 0.396499 Hg\n0.201167 0.396499 0.201167 Hg\n0.396499 0.201167 0.201167 Hg\n0.201167 0.201167 0.201167 Hg\n0.326185 0.326185 0.021446 Hg\n0.326185 0.021446 0.326185 Hg\n0.021446 0.326185 0.326185 Hg\n0.326185 0.326185 0.326185 Hg\n0.454187 0.454187 0.637439 Hg\n0.454187 0.637439 0.454187 Hg\n0.637439 0.454187 0.454187 Hg\n0.454187 0.454187 0.454187 Hg\n0.049368 0.049368 0.851897 Hg\n0.049368 0.851897 0.049368 Hg\n0.851897 0.049368 0.049368 Hg\n0.049368 0.049368 0.049368 Hg\n0.926381 0.926381 0.220858 Hg\n0.926381 0.220858 0.926381 Hg\n0.220858 0.926381 0.926381 Hg\n0.926381 0.926381 0.926381 Hg\n0.239793 0.960582 0.559832 Hg\n0.239793 0.239793 0.559832 Hg\n0.960582 0.239793 0.559832 Hg\n0.239793 0.559832 0.960582 Hg\n0.960582 0.559832 0.239793 Hg\n0.239793 0.559832 0.239793 Hg\n0.559832 0.239793 0.239793 Hg\n0.559832 0.960582 0.239793 Hg\n0.559832 0.239793 0.960582 Hg\n0.960582 0.239793 0.239793 Hg\n0.239793 0.239793 0.960582 Hg\n0.239793 0.960582 0.239793 Hg\n0.325277 0.325277 0.674723 Hg\n0.674723 0.325277 0.674723 Hg\n0.325277 0.674723 0.674723 Hg\n0.674723 0.674723 0.325277 Hg\n0.325277 0.674723 0.325277 Hg\n0.674723 0.325277 0.325277 Hg\n0.750000 0.750000 0.750000 Hg\n",
"nsites": 123,
"nelements": 3,
"elements": [
"Ba",
"Cd",
"Hg"
],
"chemical_system": "Ba-Cd-Hg",
"density": 10.650329674940174,
"density_atomic": 0.03421854875953274,
"volume": 3594.541687444713,
"volume_molar": 17.59905366624389,
"formula_full": "Ba20 Cd4 Hg99",
"formula_reduced": "Ba20Cd4Hg99",
"formula_anonymous": "A4B20C99",
"energy": -109.77234757,
"energy_per_atom": -0.8924581103252032,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -109.77234757,
"band_gap": 0.1421000000000001,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.5201376,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:42.602000Z",
"spacegroup": 216
},
{
"id": "mp-1219646",
"created_at": "2022-09-04T14:39:23.156694Z",
"structure_string": "Sc19 Ru4 Br28\n1.0\n7.993785 -7.894884 0.000000\n7.993785 7.894884 0.000000\n0.196579 0.000000 11.233483\nSc Ru Br\n19 4 28\ndirect\n0.325844 0.118234 0.118234 Sc\n0.118234 0.325844 0.118234 Sc\n0.118234 0.118234 0.325844 Sc\n0.323210 0.885978 0.885978 Sc\n0.115588 0.675740 0.886450 Sc\n0.115588 0.886450 0.675740 Sc\n0.675740 0.886450 0.115588 Sc\n0.886450 0.675740 0.115588 Sc\n0.885978 0.885978 0.323210 Sc\n0.675740 0.115588 0.886450 Sc\n0.885978 0.323210 0.885978 Sc\n0.886450 0.115588 0.675740 Sc\n0.865118 0.865118 0.865118 Sc\n0.866392 0.134177 0.134177 Sc\n0.134177 0.134177 0.866392 Sc\n0.134177 0.866392 0.134177 Sc\n0.379024 0.621243 0.621243 Sc\n0.621243 0.621243 0.379024 Sc\n0.621243 0.379024 0.621243 Sc\n0.098521 0.098521 0.098521 Ru\n0.097969 0.900103 0.900103 Ru\n0.900103 0.900103 0.097969 Ru\n0.900103 0.097969 0.900103 Ru\n0.605648 0.126102 0.126102 Br\n0.126102 0.605648 0.126102 Br\n0.126102 0.126102 0.605648 Br\n0.606935 0.874581 0.874581 Br\n0.122669 0.393527 0.873595 Br\n0.122669 0.873595 0.393527 Br\n0.393527 0.873595 0.122669 Br\n0.873595 0.393527 0.122669 Br\n0.874581 0.874581 0.606935 Br\n0.393527 0.122669 0.873595 Br\n0.874581 0.606935 0.874581 Br\n0.873595 0.122669 0.393527 Br\n0.625186 0.625186 0.625186 Br\n0.632110 0.384545 0.384545 Br\n0.384545 0.384545 0.632110 Br\n0.384545 0.632110 0.384545 Br\n0.111002 0.354558 0.354558 Br\n0.354558 0.111002 0.354558 Br\n0.354558 0.354558 0.111002 Br\n0.132740 0.637793 0.637793 Br\n0.363752 0.868320 0.637145 Br\n0.363752 0.637145 0.868320 Br\n0.868320 0.637145 0.363752 Br\n0.637145 0.868320 0.363752 Br\n0.637793 0.637793 0.132740 Br\n0.868320 0.363752 0.637145 Br\n0.637793 0.132740 0.637793 Br\n0.637145 0.363752 0.868320 Br\n",
"nsites": 51,
"nelements": 3,
"elements": [
"Sc",
"Ru",
"Br"
],
"chemical_system": "Br-Ru-Sc",
"density": 4.093995460608273,
"density_atomic": 0.03596893105522352,
"volume": 1417.890343243704,
"volume_molar": 16.742618096584902,
"formula_full": "Sc19 Ru4 Br28",
"formula_reduced": "Sc19(RuBr7)4",
"formula_anonymous": "A4B19C28",
"energy": -290.66551557,
"energy_per_atom": -5.699323834705883,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -275.71351557,
"band_gap": 0.0362,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 1.0027959,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:43.690000Z",
"spacegroup": 160
},
{
"id": "mp-532091",
"created_at": "2022-09-04T14:47:55.041224Z",
"structure_string": "Na52 In8 O38\n1.0\n10.164530 7.253843 0.000000\n-10.164530 7.253843 0.000000\n0.000000 7.197661 10.197360\nNa In O\n52 8 38\ndirect\n0.185634 0.556924 0.857829 Na\n0.440639 0.681672 0.648690 Na\n0.147262 0.590397 0.174034 Na\n0.321084 0.641731 0.411037 Na\n0.734897 0.554360 0.591949 Na\n0.868872 0.617215 0.757167 Na\n0.410434 0.854468 0.458159 Na\n0.355780 0.542569 0.086346 Na\n0.638240 0.683339 0.445964 Na\n0.895637 0.822400 0.518411 Na\n0.085108 0.651030 0.539078 Na\n0.949826 0.602914 0.369316 Na\n0.554360 0.734897 0.091949 Na\n0.816086 0.681398 0.228717 Na\n0.170743 0.759026 0.684731 Na\n0.380302 0.755087 0.874982 Na\n0.617215 0.868872 0.257167 Na\n0.683339 0.638240 0.945964 Na\n0.847212 0.947052 0.301383 Na\n0.822400 0.895637 0.018411 Na\n0.602914 0.949826 0.869316 Na\n0.651030 0.085108 0.039078 Na\n0.759026 0.170743 0.184731 Na\n0.681398 0.816086 0.728717 Na\n0.044929 0.900785 0.163681 Na\n0.055991 0.140358 0.316355 Na\n0.947052 0.847212 0.801383 Na\n0.415769 0.057530 0.256032 Na\n0.238804 0.912551 0.938451 Na\n0.246345 0.113586 0.134652 Na\n0.900785 0.044929 0.663681 Na\n0.140358 0.055991 0.816355 Na\n0.186444 0.350456 0.056229 Na\n0.374227 0.960901 0.682381 Na\n0.456647 0.312606 0.129998 Na\n0.440524 0.129844 0.910510 Na\n0.057530 0.415769 0.756032 Na\n0.912551 0.238804 0.438451 Na\n0.314931 0.258652 0.832297 Na\n0.113586 0.246345 0.634652 Na\n0.350456 0.186444 0.556229 Na\n0.641731 0.321084 0.911037 Na\n0.590397 0.147262 0.674034 Na\n0.960901 0.374227 0.182381 Na\n0.312606 0.456647 0.629998 Na\n0.129844 0.440524 0.410510 Na\n0.258652 0.314931 0.332297 Na\n0.854468 0.410434 0.958159 Na\n0.542569 0.355780 0.586346 Na\n0.556924 0.185634 0.357829 Na\n0.755087 0.380302 0.374982 Na\n0.681672 0.440639 0.148690 Na\n0.497436 0.497438 0.820570 In\n0.497438 0.497436 0.320570 In\n0.181684 0.001176 0.501461 In\n0.000737 0.683751 0.000265 In\n0.314244 0.820130 0.182439 In\n0.683751 0.000737 0.500265 In\n0.001176 0.181684 0.001461 In\n0.820130 0.314244 0.682439 In\n0.366320 0.562435 0.884799 O\n0.251063 0.626689 0.623402 O\n0.496666 0.497419 0.650335 O\n0.691458 0.625084 0.754652 O\n0.497419 0.496666 0.150335 O\n0.609072 0.864730 0.445192 O\n0.625084 0.691458 0.254652 O\n0.387715 0.752748 0.054710 O\n0.446070 0.885532 0.246084 O\n0.857391 0.744137 0.376327 O\n0.043731 0.805543 0.591713 O\n0.942317 0.556662 0.194073 O\n0.153398 0.641976 0.347911 O\n0.864730 0.609072 0.945192 O\n0.744137 0.857391 0.876327 O\n0.556662 0.942317 0.694073 O\n0.805543 0.043731 0.091713 O\n0.353731 0.001080 0.497952 O\n0.999119 0.852603 0.002923 O\n0.065144 0.115851 0.133976 O\n0.250458 0.135981 0.307561 O\n0.195646 0.749551 0.866240 O\n0.261008 0.951987 0.097755 O\n0.001080 0.353731 0.997952 O\n0.852603 0.999119 0.502923 O\n0.115851 0.065144 0.633976 O\n0.749551 0.195646 0.366240 O\n0.135981 0.250458 0.807561 O\n0.951987 0.261008 0.597755 O\n0.626689 0.251063 0.123402 O\n0.374908 0.127389 0.745881 O\n0.431689 0.302886 0.951801 O\n0.641976 0.153398 0.847911 O\n0.127389 0.374908 0.245881 O\n0.302886 0.431689 0.451801 O\n0.562435 0.366320 0.384799 O\n0.752748 0.387715 0.554710 O\n0.885532 0.446070 0.746084 O\n",
"nsites": 98,
"nelements": 3,
"elements": [
"Na",
"In",
"O"
],
"chemical_system": "In-Na-O",
"density": 3.005815327769164,
"density_atomic": 0.06517077338804378,
"volume": 1503.741553234031,
"volume_molar": 9.240554387996292,
"formula_full": "Na52 In8 O38",
"formula_reduced": "Na26In4O19",
"formula_anonymous": "A4B19C26",
"energy": -437.9557607,
"energy_per_atom": -4.4689363336734695,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -411.8497607,
"band_gap": 1.0301999999999998,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 6.9e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:16.763000Z",
"spacegroup": 9
},
{
"id": "mp-30526",
"created_at": "2022-09-04T14:47:09.468935Z",
"structure_string": "Mn24 Al114\n1.0\n12.712676 0.000000 0.000000\n0.000000 12.712676 0.000000\n0.000000 0.000000 12.712676\nMn Al\n24 114\ndirect\n0.327709 0.202787 0.000000 Mn\n0.000000 0.327709 0.202787 Mn\n0.202787 0.000000 0.327709 Mn\n0.797213 0.000000 0.327709 Mn\n0.000000 0.672291 0.797213 Mn\n0.797213 0.000000 0.672291 Mn\n0.000000 0.672291 0.202787 Mn\n0.000000 0.327709 0.797213 Mn\n0.202787 0.000000 0.672291 Mn\n0.327709 0.797213 0.000000 Mn\n0.672291 0.202787 0.000000 Mn\n0.672291 0.797213 0.000000 Mn\n0.175124 0.296991 0.500000 Mn\n0.500000 0.175124 0.296991 Mn\n0.296991 0.500000 0.175124 Mn\n0.703009 0.500000 0.175124 Mn\n0.500000 0.824876 0.703009 Mn\n0.703009 0.500000 0.824876 Mn\n0.500000 0.824876 0.296991 Mn\n0.500000 0.175124 0.703009 Mn\n0.296991 0.500000 0.824876 Mn\n0.175124 0.703009 0.500000 Mn\n0.824876 0.296991 0.500000 Mn\n0.824876 0.703009 0.500000 Mn\n0.362522 0.000000 0.000000 Al\n0.000000 0.362522 0.000000 Al\n0.000000 0.000000 0.362522 Al\n0.000000 0.637478 0.000000 Al\n0.000000 0.000000 0.637478 Al\n0.637478 0.000000 0.000000 Al\n0.118546 0.500000 0.500000 Al\n0.500000 0.118546 0.500000 Al\n0.500000 0.500000 0.118546 Al\n0.500000 0.881454 0.500000 Al\n0.500000 0.500000 0.881454 Al\n0.881454 0.500000 0.500000 Al\n0.301180 0.000000 0.500000 Al\n0.500000 0.301180 0.000000 Al\n0.000000 0.500000 0.301180 Al\n0.500000 0.698820 0.000000 Al\n0.000000 0.500000 0.698820 Al\n0.698820 0.000000 0.500000 Al\n0.168763 0.105027 0.000000 Al\n0.000000 0.168763 0.105027 Al\n0.105027 0.000000 0.168763 Al\n0.894973 0.000000 0.168763 Al\n0.000000 0.831237 0.894973 Al\n0.894973 0.000000 0.831237 Al\n0.000000 0.831237 0.105027 Al\n0.000000 0.168763 0.894973 Al\n0.105027 0.000000 0.831237 Al\n0.168763 0.894973 0.000000 Al\n0.831237 0.105027 0.000000 Al\n0.831237 0.894973 0.000000 Al\n0.329076 0.395690 0.500000 Al\n0.500000 0.329076 0.395690 Al\n0.395690 0.500000 0.329076 Al\n0.604310 0.500000 0.329076 Al\n0.500000 0.670924 0.604310 Al\n0.604310 0.500000 0.670924 Al\n0.500000 0.670924 0.395690 Al\n0.500000 0.329076 0.604310 Al\n0.395690 0.500000 0.670924 Al\n0.329076 0.604310 0.500000 Al\n0.670924 0.395690 0.500000 Al\n0.670924 0.604310 0.500000 Al\n0.321630 0.403185 0.000000 Al\n0.000000 0.321630 0.403185 Al\n0.403185 0.000000 0.321630 Al\n0.596815 0.000000 0.321630 Al\n0.000000 0.678370 0.596815 Al\n0.596815 0.000000 0.678370 Al\n0.000000 0.678370 0.403185 Al\n0.000000 0.321630 0.596815 Al\n0.403185 0.000000 0.678370 Al\n0.321630 0.596815 0.000000 Al\n0.678370 0.403185 0.000000 Al\n0.678370 0.596815 0.000000 Al\n0.126206 0.110119 0.500000 Al\n0.500000 0.126206 0.110119 Al\n0.110119 0.500000 0.126206 Al\n0.889881 0.500000 0.126206 Al\n0.500000 0.873794 0.889881 Al\n0.889881 0.500000 0.873794 Al\n0.500000 0.873794 0.110119 Al\n0.500000 0.126206 0.889881 Al\n0.110119 0.500000 0.873794 Al\n0.126206 0.889881 0.500000 Al\n0.873794 0.110119 0.500000 Al\n0.873794 0.889881 0.500000 Al\n0.118838 0.185841 0.300390 Al\n0.300390 0.118838 0.185841 Al\n0.185841 0.300390 0.118838 Al\n0.814159 0.699610 0.118838 Al\n0.300390 0.881162 0.814159 Al\n0.814159 0.300390 0.881162 Al\n0.699610 0.881162 0.185841 Al\n0.699610 0.118838 0.814159 Al\n0.185841 0.699610 0.881162 Al\n0.118838 0.814159 0.699610 Al\n0.881162 0.185841 0.699610 Al\n0.881162 0.814159 0.300390 Al\n0.881162 0.814159 0.699610 Al\n0.699610 0.881162 0.814159 Al\n0.814159 0.699610 0.881162 Al\n0.185841 0.300390 0.881162 Al\n0.699610 0.118838 0.185841 Al\n0.185841 0.699610 0.118838 Al\n0.300390 0.118838 0.814159 Al\n0.300390 0.881162 0.185841 Al\n0.814159 0.300390 0.118838 Al\n0.881162 0.185841 0.300390 Al\n0.118838 0.814159 0.300390 Al\n0.118838 0.185841 0.699610 Al\n0.388148 0.315004 0.194276 Al\n0.194276 0.388148 0.315004 Al\n0.315004 0.194276 0.388148 Al\n0.684996 0.805724 0.388148 Al\n0.194276 0.611852 0.684996 Al\n0.684996 0.194276 0.611852 Al\n0.805724 0.611852 0.315004 Al\n0.805724 0.388148 0.684996 Al\n0.315004 0.805724 0.611852 Al\n0.388148 0.684996 0.805724 Al\n0.611852 0.315004 0.805724 Al\n0.611852 0.684996 0.194276 Al\n0.611852 0.684996 0.805724 Al\n0.805724 0.611852 0.684996 Al\n0.684996 0.805724 0.611852 Al\n0.315004 0.194276 0.611852 Al\n0.805724 0.388148 0.315004 Al\n0.315004 0.805724 0.388148 Al\n0.194276 0.388148 0.684996 Al\n0.194276 0.611852 0.315004 Al\n0.684996 0.194276 0.388148 Al\n0.611852 0.315004 0.194276 Al\n0.388148 0.684996 0.194276 Al\n0.388148 0.315004 0.805724 Al\n",
"nsites": 138,
"nelements": 2,
"elements": [
"Mn",
"Al"
],
"chemical_system": "Al-Mn",
"density": 3.551718897050444,
"density_atomic": 0.06716888680758103,
"volume": 2054.5226601019776,
"volume_molar": 8.965670038944744,
"formula_full": "Mn24 Al114",
"formula_reduced": "Mn4Al19",
"formula_anonymous": "A4B19",
"energy": -672.51708066,
"energy_per_atom": -4.873312178695652,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -672.51708066,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0359863,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:52.121000Z",
"spacegroup": 200
},
{
"id": "mp-1203554",
"created_at": "2022-09-04T14:43:57.382066Z",
"structure_string": "Al8 Si38\n1.0\n10.335070 0.000000 0.000000\n0.114113 10.392841 0.000000\n0.101584 0.177190 10.471312\nAl Si\n8 38\ndirect\n0.257582 0.502207 0.001151 Al\n0.999659 0.753543 0.506459 Al\n0.503440 0.001790 0.750667 Al\n0.881875 0.310589 0.996775 Al\n0.998107 0.119314 0.311795 Al\n0.306074 0.996854 0.118042 Al\n0.499377 0.809717 0.385689 Al\n0.807894 0.380275 0.497041 Al\n0.743696 0.508330 0.998652 Si\n0.011834 0.250730 0.507253 Si\n0.504057 0.009442 0.252426 Si\n0.814994 0.175156 0.812409 Si\n0.190181 0.204310 0.180482 Si\n0.815469 0.812966 0.177207 Si\n0.179775 0.815772 0.816482 Si\n0.318695 0.324994 0.320494 Si\n0.678429 0.314569 0.692059 Si\n0.692449 0.677401 0.312803 Si\n0.316026 0.681351 0.686230 Si\n0.172005 0.799717 0.183260 Si\n0.817238 0.818659 0.813769 Si\n0.186454 0.181866 0.814590 Si\n0.803842 0.177670 0.180965 Si\n0.682460 0.685756 0.686412 Si\n0.310518 0.674273 0.318802 Si\n0.322406 0.318075 0.685401 Si\n0.680378 0.313888 0.309661 Si\n0.120234 0.307179 0.991890 Si\n0.876897 0.693472 0.995015 Si\n0.105679 0.691731 0.996259 Si\n0.002580 0.118290 0.694045 Si\n0.000459 0.890608 0.695854 Si\n0.993373 0.878840 0.296482 Si\n0.697261 0.996936 0.889345 Si\n0.690688 0.997028 0.115927 Si\n0.300073 0.994593 0.882555 Si\n0.500157 0.197583 0.382065 Si\n0.502154 0.199003 0.609643 Si\n0.497001 0.802570 0.619125 Si\n0.197331 0.382417 0.506398 Si\n0.194897 0.609618 0.506509 Si\n0.801527 0.619236 0.501645 Si\n0.392224 0.502515 0.196859 Si\n0.621203 0.502055 0.191229 Si\n0.391629 0.497570 0.803288 Si\n0.619717 0.499545 0.808891 Si\n",
"nsites": 46,
"nelements": 2,
"elements": [
"Al",
"Si"
],
"chemical_system": "Al-Si",
"density": 1.8943544391017222,
"density_atomic": 0.040898655027154396,
"volume": 1124.7313626684936,
"volume_molar": 14.724544746035386,
"formula_full": "Al8 Si38",
"formula_reduced": "Al4Si19",
"formula_anonymous": "A4B19",
"energy": -222.7448797,
"energy_per_atom": -4.842279993478261,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -225.4428797,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004636,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:21.192000Z",
"spacegroup": 1
},
{
"id": "mp-758289",
"created_at": "2022-09-04T14:47:16.874240Z",
"structure_string": "Th4 Ta18 O53\n1.0\n3.206970 -5.554634 0.000000\n3.206970 5.554634 0.000000\n0.000000 0.000000 28.112374\nTh Ta O\n4 18 53\ndirect\n0.666667 0.333333 0.993174 Th\n0.666667 0.333333 0.501459 Th\n0.000000 0.000000 0.998948 Th\n0.000000 0.000000 0.501465 Th\n0.298294 0.320339 0.114109 Ta\n0.333408 0.317324 0.387986 Ta\n0.334253 0.310772 0.251913 Ta\n0.333366 0.020874 0.748757 Ta\n0.333380 0.015747 0.613096 Ta\n0.331066 0.015174 0.885343 Ta\n0.679661 0.977955 0.114109 Ta\n0.682676 0.016083 0.387986 Ta\n0.689228 0.023481 0.251913 Ta\n0.979126 0.312492 0.748757 Ta\n0.984826 0.315892 0.885343 Ta\n0.984253 0.317632 0.613096 Ta\n0.684108 0.668934 0.885343 Ta\n0.682368 0.666620 0.613096 Ta\n0.687508 0.666634 0.748757 Ta\n0.976519 0.665747 0.251913 Ta\n0.022045 0.701706 0.114109 Ta\n0.983917 0.666592 0.387986 Ta\n0.333346 0.425401 0.749965 O\n0.334300 0.424244 0.888404 O\n0.333384 0.425526 0.611854 O\n0.342094 0.277356 0.177414 O\n0.333054 0.276711 0.319062 O\n0.355790 0.278320 0.046605 O\n0.333437 0.286017 0.458536 O\n0.333455 0.046531 0.540848 O\n0.322979 0.038210 0.960669 O\n0.333585 0.056798 0.820037 O\n0.333385 0.057393 0.680130 O\n0.353990 0.936303 0.111968 O\n0.333442 0.907280 0.387904 O\n0.333291 0.909387 0.249203 O\n0.666667 0.333333 0.248247 O\n0.666667 0.333333 0.604674 O\n0.666667 0.333333 0.898308 O\n0.666667 0.333333 0.750661 O\n0.666667 0.333333 0.393480 O\n0.574599 0.907946 0.749965 O\n0.574474 0.907858 0.611854 O\n0.575756 0.910056 0.888404 O\n0.722644 0.064739 0.177414 O\n0.723289 0.056343 0.319062 O\n0.713983 0.047420 0.458536 O\n0.721680 0.077470 0.046605 O\n0.576096 0.666709 0.249203 O\n0.573838 0.666558 0.387904 O\n0.582313 0.646010 0.111968 O\n0.953469 0.286925 0.540848 O\n0.961790 0.284770 0.960669 O\n0.942607 0.275992 0.680130 O\n0.943202 0.276787 0.820037 O\n0.063697 0.417687 0.111968 O\n0.092720 0.426162 0.387904 O\n0.090613 0.423904 0.249203 O\n0.724008 0.666615 0.680130 O\n0.723213 0.666415 0.820037 O\n0.713075 0.666545 0.540848 O\n0.715230 0.677021 0.960669 O\n0.000000 0.000000 0.604674 O\n0.000000 0.000000 0.750655 O\n0.000000 0.000000 0.896081 O\n0.000000 0.000000 0.246718 O\n0.000000 0.000000 0.104468 O\n0.000000 0.000000 0.393470 O\n0.922530 0.644210 0.046605 O\n0.952580 0.666563 0.458536 O\n0.935261 0.657906 0.177414 O\n0.943657 0.666946 0.319062 O\n0.089944 0.665700 0.888404 O\n0.092142 0.666616 0.611854 O\n0.092054 0.666654 0.749965 O\n",
"nsites": 75,
"nelements": 3,
"elements": [
"Th",
"Ta",
"O"
],
"chemical_system": "O-Ta-Th",
"density": 8.344760821012333,
"density_atomic": 0.07488302851119258,
"volume": 1001.5620560644116,
"volume_molar": 8.042063575326532,
"formula_full": "Th4 Ta18 O53",
"formula_reduced": "Th4Ta18O53",
"formula_anonymous": "A4B18C53",
"energy": -763.8749615300001,
"energy_per_atom": -10.184999487066667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -727.46396153,
"band_gap": 1.9096999999999995,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0130207,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:04.067000Z",
"spacegroup": 143
},
{
"id": "mp-1215155",
"created_at": "2022-09-04T14:39:36.121711Z",
"structure_string": "Ba84 Cd16 Bi72\n1.0\n-9.423115 -9.851126 0.000000\n-9.423115 9.851126 -0.000000\n0.000000 0.000000 -38.413990\nBa Cd Bi\n84 16 72\ndirect\n0.730574 0.269426 0.796896 Ba\n0.269426 0.730574 0.203104 Ba\n0.769426 0.230574 0.296896 Ba\n0.230574 0.769426 0.703104 Ba\n0.411918 0.940300 0.870585 Ba\n0.588082 0.059700 0.129415 Ba\n0.088082 0.559700 0.370585 Ba\n0.559700 0.088082 0.629415 Ba\n0.911918 0.440300 0.629415 Ba\n0.440300 0.911918 0.370585 Ba\n0.940300 0.411918 0.129415 Ba\n0.059700 0.588082 0.870585 Ba\n0.392353 0.267540 0.829128 Ba\n0.607647 0.732460 0.170872 Ba\n0.107647 0.232460 0.329128 Ba\n0.232460 0.107647 0.670872 Ba\n0.892353 0.767540 0.670872 Ba\n0.767540 0.892353 0.329128 Ba\n0.267540 0.392353 0.170872 Ba\n0.732460 0.607647 0.829128 Ba\n0.425044 0.325992 0.940108 Ba\n0.574956 0.674008 0.059892 Ba\n0.074956 0.174008 0.440108 Ba\n0.174008 0.074956 0.559892 Ba\n0.925044 0.825992 0.559892 Ba\n0.825992 0.925044 0.440108 Ba\n0.325992 0.425044 0.059892 Ba\n0.674008 0.574956 0.940108 Ba\n0.741637 0.936117 0.822521 Ba\n0.258363 0.063883 0.177479 Ba\n0.758363 0.563883 0.322521 Ba\n0.563883 0.758363 0.677479 Ba\n0.241637 0.436117 0.677479 Ba\n0.436117 0.241637 0.322521 Ba\n0.936117 0.741637 0.177479 Ba\n0.063883 0.258363 0.822521 Ba\n0.502055 0.825478 0.967763 Ba\n0.497945 0.174522 0.032237 Ba\n0.997945 0.674522 0.467763 Ba\n0.674522 0.997945 0.532237 Ba\n0.002055 0.325478 0.532237 Ba\n0.325478 0.002055 0.467763 Ba\n0.825478 0.502055 0.032237 Ba\n0.174522 0.497945 0.967763 Ba\n0.756625 0.936819 0.924686 Ba\n0.243375 0.063181 0.075314 Ba\n0.743375 0.563181 0.424686 Ba\n0.563181 0.743375 0.575314 Ba\n0.256625 0.436819 0.575314 Ba\n0.436819 0.256625 0.424686 Ba\n0.936819 0.756625 0.075314 Ba\n0.063181 0.243375 0.924686 Ba\n0.225153 0.010739 0.961440 Ba\n0.774847 0.989261 0.038560 Ba\n0.274847 0.489261 0.461440 Ba\n0.489261 0.274847 0.538560 Ba\n0.725153 0.510739 0.538560 Ba\n0.510739 0.725153 0.461440 Ba\n0.010739 0.225153 0.038560 Ba\n0.989261 0.774847 0.961440 Ba\n0.729042 0.008036 0.719130 Ba\n0.270958 0.991964 0.280870 Ba\n0.770958 0.491964 0.219130 Ba\n0.491964 0.770958 0.780870 Ba\n0.229042 0.508036 0.780870 Ba\n0.508036 0.229042 0.219130 Ba\n0.008036 0.729042 0.280870 Ba\n0.991964 0.270958 0.719130 Ba\n0.894400 0.105600 0.622044 Ba\n0.105600 0.894400 0.377956 Ba\n0.605600 0.394400 0.122044 Ba\n0.394400 0.605600 0.877956 Ba\n0.743587 0.256413 0.957974 Ba\n0.256413 0.743587 0.042026 Ba\n0.756413 0.243587 0.457974 Ba\n0.243587 0.756413 0.542026 Ba\n0.486100 0.271823 0.722273 Ba\n0.513900 0.728177 0.277727 Ba\n0.013900 0.228177 0.222273 Ba\n0.228177 0.013900 0.777727 Ba\n0.986100 0.771823 0.777727 Ba\n0.771823 0.986100 0.222273 Ba\n0.271823 0.486100 0.277727 Ba\n0.728177 0.513900 0.722273 Ba\n0.991837 0.008163 0.854109 Cd\n0.008163 0.991837 0.145891 Cd\n0.508163 0.491837 0.354109 Cd\n0.491837 0.508163 0.645891 Cd\n0.608571 0.150489 0.873087 Cd\n0.391429 0.849511 0.126913 Cd\n0.891429 0.349511 0.373087 Cd\n0.349511 0.891429 0.626913 Cd\n0.108571 0.650489 0.626913 Cd\n0.650489 0.108571 0.373087 Cd\n0.150489 0.608571 0.126913 Cd\n0.849511 0.391429 0.873087 Cd\n0.648533 0.351467 0.626721 Cd\n0.351467 0.648533 0.373279 Cd\n0.851467 0.148533 0.126721 Cd\n0.148533 0.851467 0.873279 Cd\n0.595833 0.770757 0.878553 Bi\n0.404167 0.229243 0.121447 Bi\n0.904167 0.729243 0.378553 Bi\n0.729243 0.904167 0.621447 Bi\n0.095833 0.270757 0.621447 Bi\n0.270757 0.095833 0.378553 Bi\n0.770757 0.595833 0.121447 Bi\n0.229243 0.404167 0.878553 Bi\n0.532287 0.079766 0.944326 Bi\n0.467713 0.920234 0.055674 Bi\n0.967713 0.420234 0.444326 Bi\n0.420234 0.967713 0.555674 Bi\n0.032287 0.579766 0.555674 Bi\n0.579766 0.032287 0.444326 Bi\n0.079766 0.532287 0.055674 Bi\n0.920234 0.467713 0.944326 Bi\n0.748585 0.251415 0.560874 Bi\n0.251415 0.748585 0.439126 Bi\n0.751415 0.248585 0.060874 Bi\n0.248585 0.751415 0.939126 Bi\n0.532946 0.068678 0.797649 Bi\n0.467054 0.931322 0.202351 Bi\n0.967054 0.431322 0.297649 Bi\n0.431322 0.967054 0.702351 Bi\n0.032946 0.568678 0.702351 Bi\n0.568678 0.032946 0.297649 Bi\n0.068678 0.532946 0.202351 Bi\n0.931322 0.467054 0.797649 Bi\n0.925035 0.074965 0.515280 Bi\n0.074965 0.925035 0.484720 Bi\n0.574965 0.425035 0.015280 Bi\n0.425035 0.574965 0.984720 Bi\n0.745057 0.254943 0.690305 Bi\n0.254943 0.745057 0.309695 Bi\n0.754943 0.245057 0.190305 Bi\n0.245057 0.754943 0.809695 Bi\n0.200080 0.078143 0.870657 Bi\n0.799920 0.921857 0.129342 Bi\n0.299920 0.421857 0.370657 Bi\n0.421857 0.299920 0.629343 Bi\n0.700080 0.578143 0.629343 Bi\n0.578143 0.700080 0.370657 Bi\n0.078143 0.200080 0.129342 Bi\n0.921857 0.799920 0.870657 Bi\n0.840320 0.159680 0.875820 Bi\n0.159680 0.840320 0.124180 Bi\n0.659680 0.340320 0.375820 Bi\n0.340320 0.659680 0.624180 Bi\n0.526469 0.473531 0.790477 Bi\n0.473531 0.526469 0.209523 Bi\n0.973531 0.026469 0.290477 Bi\n0.026469 0.973531 0.709523 Bi\n0.936501 0.063499 0.777328 Bi\n0.063499 0.936501 0.222672 Bi\n0.563499 0.436501 0.277328 Bi\n0.436501 0.563499 0.722672 Bi\n0.737684 0.762316 0.750000 Bi\n0.262316 0.237684 0.250000 Bi\n0.762316 0.737684 0.250000 Bi\n0.237684 0.262316 0.750000 Bi\n0.952263 0.047737 0.968773 Bi\n0.047737 0.952263 0.031227 Bi\n0.547737 0.452263 0.468773 Bi\n0.452263 0.547737 0.531227 Bi\n0.753608 0.753608 -0.000000 Bi\n0.246392 0.246392 -0.000000 Bi\n0.746392 0.746392 0.500000 Bi\n0.253608 0.253608 0.500000 Bi\n0.617142 0.382858 0.875311 Bi\n0.382858 0.617142 0.124689 Bi\n0.882858 0.117142 0.375311 Bi\n0.117142 0.882858 0.624689 Bi\n",
"nsites": 172,
"nelements": 3,
"elements": [
"Ba",
"Cd",
"Bi"
],
"chemical_system": "Ba-Bi-Cd",
"density": 6.608020661817983,
"density_atomic": 0.024117298964820257,
"volume": 7131.810251674337,
"volume_molar": 24.97021233092668,
"formula_full": "Ba84 Cd16 Bi72",
"formula_reduced": "Ba21(Cd2Bi9)2",
"formula_anonymous": "A4B18C21",
"energy": -603.42408871,
"energy_per_atom": -3.5082795855232556,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -603.42408871,
"band_gap": 0.3148999999999997,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0013014,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:29.653000Z",
"spacegroup": 64
},
{
"id": "mp-684034",
"created_at": "2022-09-04T14:47:36.713791Z",
"structure_string": "Ba84 Cd16 Sb72\n1.0\n9.231220 -9.668858 0.000000\n9.231220 9.668858 0.000000\n0.000000 0.000000 37.836663\nBa Cd Sb\n84 16 72\ndirect\n0.895485 0.104515 0.377817 Ba\n0.767514 0.892671 0.670191 Ba\n0.563534 0.757750 0.322922 Ba\n0.392671 0.267514 0.170191 Ba\n0.063459 0.242024 0.075659 Ba\n0.323068 0.001700 0.531447 Ba\n0.498300 0.176932 0.968553 Ba\n0.936541 0.757976 0.924341 Ba\n0.485484 0.269490 0.277494 Ba\n0.267514 0.392671 0.829809 Ba\n0.104515 0.895485 0.622183 Ba\n0.755642 0.244358 0.542465 Ba\n0.411710 0.939926 0.129098 Ba\n0.924546 0.824401 0.439281 Ba\n0.242250 0.436466 0.322922 Ba\n0.269007 0.730993 0.796102 Ba\n0.007319 0.729803 0.718704 Ba\n0.255642 0.744358 0.957535 Ba\n0.988092 0.773101 0.039078 Ba\n0.604515 0.395485 0.877817 Ba\n0.742024 0.563459 0.575659 Ba\n0.560074 0.088290 0.370902 Ba\n0.730510 0.514516 0.277494 Ba\n0.270197 0.992681 0.718704 Ba\n0.324401 0.424546 0.939281 Ba\n0.063534 0.257750 0.177078 Ba\n0.742250 0.936466 0.177078 Ba\n0.892671 0.767514 0.329809 Ba\n0.436541 0.257976 0.575659 Ba\n0.985484 0.769490 0.222506 Ba\n0.769007 0.230993 0.703898 Ba\n0.936466 0.742250 0.822922 Ba\n0.726899 0.511908 0.460922 Ba\n0.730993 0.269007 0.203898 Ba\n0.770197 0.492681 0.781296 Ba\n0.436466 0.242250 0.677078 Ba\n0.773101 0.988092 0.960922 Ba\n0.607329 0.732486 0.829809 Ba\n0.514516 0.730510 0.722506 Ba\n0.488092 0.273101 0.460922 Ba\n0.257750 0.063534 0.822922 Ba\n0.232486 0.107329 0.329809 Ba\n0.269490 0.485484 0.722506 Ba\n0.998300 0.676932 0.531447 Ba\n0.176932 0.498300 0.031447 Ba\n0.911710 0.439926 0.370902 Ba\n0.563459 0.742024 0.424341 Ba\n0.244358 0.755642 0.457535 Ba\n0.939926 0.411710 0.870902 Ba\n0.823068 0.501700 0.968553 Ba\n0.011908 0.226899 0.960922 Ba\n0.395485 0.604515 0.122183 Ba\n0.744358 0.255642 0.042465 Ba\n0.757976 0.936541 0.075659 Ba\n0.757750 0.563534 0.677078 Ba\n0.175599 0.075454 0.439281 Ba\n0.107329 0.232486 0.670191 Ba\n0.424546 0.324401 0.060719 Ba\n0.732486 0.607329 0.170191 Ba\n0.242024 0.063459 0.924341 Ba\n0.230993 0.769007 0.296102 Ba\n0.014516 0.230510 0.777494 Ba\n0.001700 0.323068 0.468553 Ba\n0.501700 0.823068 0.031447 Ba\n0.273101 0.488092 0.539078 Ba\n0.824401 0.924546 0.560719 Ba\n0.229803 0.507319 0.218704 Ba\n0.439926 0.911710 0.629098 Ba\n0.230510 0.014516 0.222506 Ba\n0.676932 0.998300 0.468553 Ba\n0.729803 0.007319 0.281296 Ba\n0.507319 0.229803 0.781296 Ba\n0.575454 0.675599 0.939281 Ba\n0.075454 0.175599 0.560719 Ba\n0.675599 0.575454 0.060719 Ba\n0.588290 0.060074 0.870902 Ba\n0.226899 0.011908 0.039078 Ba\n0.511908 0.726899 0.539078 Ba\n0.769490 0.985484 0.777494 Ba\n0.492681 0.770197 0.218704 Ba\n0.992681 0.270197 0.281296 Ba\n0.060074 0.588290 0.129098 Ba\n0.088290 0.560074 0.629098 Ba\n0.257976 0.436541 0.424341 Ba\n0.611394 0.152357 0.126928 Cd\n0.347643 0.888606 0.373072 Cd\n0.490375 0.509625 0.354389 Cd\n0.509625 0.490375 0.645611 Cd\n0.009625 0.990375 0.854389 Cd\n0.888606 0.347643 0.626928 Cd\n0.648478 0.351522 0.373071 Cd\n0.148478 0.851522 0.126929 Cd\n0.152357 0.611394 0.873072 Cd\n0.652357 0.111394 0.626928 Cd\n0.851522 0.148478 0.873071 Cd\n0.388606 0.847643 0.873072 Cd\n0.111394 0.652357 0.373072 Cd\n0.847643 0.388606 0.126928 Cd\n0.990375 0.009625 0.145611 Cd\n0.351522 0.648478 0.626929 Cd\n0.379226 0.620774 0.876228 Sb\n0.466553 0.920751 0.942601 Sb\n0.535239 0.071146 0.200929 Sb\n0.257223 0.742777 0.689376 Sb\n0.022451 0.977549 0.288369 Sb\n0.754444 0.754444 0.000000 Sb\n0.254698 0.745302 0.563481 Sb\n0.197361 0.075210 0.130024 Sb\n0.533447 0.079249 0.057399 Sb\n0.420751 0.966553 0.442601 Sb\n0.245556 0.245556 0.000000 Sb\n0.242777 0.757223 0.189376 Sb\n0.594157 0.769837 0.121776 Sb\n0.754698 0.245302 0.936519 Sb\n0.069564 0.930436 0.515937 Sb\n0.736676 0.763324 0.250000 Sb\n0.966553 0.420751 0.557399 Sb\n0.245302 0.754698 0.063481 Sb\n0.120774 0.879226 0.376228 Sb\n0.236676 0.263324 0.250000 Sb\n0.424790 0.302639 0.369976 Sb\n0.571146 0.035239 0.700929 Sb\n0.230163 0.405843 0.121776 Sb\n0.697361 0.575210 0.369976 Sb\n0.075210 0.197361 0.869976 Sb\n0.924790 0.802639 0.130024 Sb\n0.079249 0.533447 0.942601 Sb\n0.035239 0.571146 0.299071 Sb\n0.454840 0.545160 0.470046 Sb\n0.954840 0.045160 0.029954 Sb\n0.769837 0.594157 0.878224 Sb\n0.545160 0.454840 0.529954 Sb\n0.930436 0.069564 0.484063 Sb\n0.159380 0.840620 0.874840 Sb\n0.579249 0.033447 0.557399 Sb\n0.964761 0.428854 0.700929 Sb\n0.939235 0.060765 0.223112 Sb\n0.757223 0.242777 0.810624 Sb\n0.340620 0.659380 0.374840 Sb\n0.840620 0.159380 0.125160 Sb\n0.060765 0.939235 0.776888 Sb\n0.405843 0.230163 0.878224 Sb\n0.905843 0.730163 0.621776 Sb\n0.522451 0.477549 0.211631 Sb\n0.928854 0.464761 0.200929 Sb\n0.620774 0.379226 0.123772 Sb\n0.745302 0.254698 0.436519 Sb\n0.263324 0.236676 0.750000 Sb\n0.254444 0.254444 0.500000 Sb\n0.045160 0.954840 0.970046 Sb\n0.094157 0.269837 0.378224 Sb\n0.430436 0.569564 0.015937 Sb\n0.742777 0.257223 0.310624 Sb\n0.763324 0.736676 0.750000 Sb\n0.071146 0.535239 0.799071 Sb\n0.269837 0.094157 0.621776 Sb\n0.569564 0.430436 0.984063 Sb\n0.560765 0.439235 0.723112 Sb\n0.920751 0.466553 0.057399 Sb\n0.745556 0.745556 0.500000 Sb\n0.977549 0.022451 0.711631 Sb\n0.428854 0.964761 0.299071 Sb\n0.477549 0.522451 0.788369 Sb\n0.302639 0.424790 0.630024 Sb\n0.033447 0.579249 0.442601 Sb\n0.879226 0.120774 0.623772 Sb\n0.659380 0.340620 0.625160 Sb\n0.730163 0.905843 0.378224 Sb\n0.575210 0.697361 0.630024 Sb\n0.464761 0.928854 0.799071 Sb\n0.439235 0.560765 0.276888 Sb\n0.802639 0.924790 0.869976 Sb\n",
"nsites": 172,
"nelements": 3,
"elements": [
"Ba",
"Cd",
"Sb"
],
"chemical_system": "Ba-Cd-Sb",
"density": 5.43349508591745,
"density_atomic": 0.025465449180150528,
"volume": 6754.249602401213,
"volume_molar": 23.64828013595008,
"formula_full": "Ba84 Cd16 Sb72",
"formula_reduced": "Ba21(Cd2Sb9)2",
"formula_anonymous": "A4B18C21",
"energy": -655.43906706,
"energy_per_atom": -3.8106922503488367,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -641.61506706,
"band_gap": 0.7307000000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0011509,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:14.906000Z",
"spacegroup": 64
},
{
"id": "mp-1194667",
"created_at": "2022-09-04T14:48:22.473917Z",
"structure_string": "Ca42 Zn8 Sb36\n1.0\n8.370420 8.753315 0.000000\n-8.370420 8.753315 0.000000\n0.000000 0.559195 17.160385\nCa Zn Sb\n42 8 36\ndirect\n0.927856 0.239891 0.648888 Ca\n0.239891 0.927856 0.648888 Ca\n0.072144 0.760109 0.351112 Ca\n0.760109 0.072144 0.351112 Ca\n0.923084 0.248145 0.854113 Ca\n0.248145 0.923084 0.854113 Ca\n0.076916 0.751855 0.145887 Ca\n0.751855 0.076916 0.145887 Ca\n0.991548 0.231341 0.422974 Ca\n0.231341 0.991548 0.422974 Ca\n0.008452 0.768659 0.577026 Ca\n0.768659 0.008452 0.577026 Ca\n0.744967 0.491024 0.943002 Ca\n0.491024 0.744967 0.943002 Ca\n0.255033 0.508976 0.056998 Ca\n0.508976 0.255033 0.056998 Ca\n0.820116 0.495432 0.564316 Ca\n0.495432 0.820116 0.564316 Ca\n0.179884 0.504568 0.435684 Ca\n0.504568 0.179884 0.435684 Ca\n0.925932 0.581516 0.756933 Ca\n0.581516 0.925932 0.756933 Ca\n0.074068 0.418484 0.243067 Ca\n0.418484 0.074068 0.243067 Ca\n0.996175 0.729620 0.942085 Ca\n0.729620 0.996175 0.942085 Ca\n0.003825 0.270380 0.057915 Ca\n0.270380 0.003825 0.057915 Ca\n0.258287 0.597288 0.843142 Ca\n0.597288 0.258287 0.843142 Ca\n0.741713 0.402712 0.156858 Ca\n0.402712 0.741713 0.156858 Ca\n0.321831 0.570643 0.617816 Ca\n0.570643 0.321831 0.617816 Ca\n0.678169 0.429357 0.382184 Ca\n0.429357 0.678169 0.382184 Ca\n0.253059 0.253059 0.581678 Ca\n0.746941 0.746941 0.418322 Ca\n0.264311 0.264311 0.905760 Ca\n0.735689 0.735689 0.094240 Ca\n0.591840 0.591840 0.745831 Ca\n0.408160 0.408160 0.254169 Ca\n0.144617 0.385212 0.752267 Zn\n0.385212 0.144617 0.752267 Zn\n0.855383 0.614788 0.247733 Zn\n0.614788 0.855383 0.247733 Zn\n0.999330 0.999330 0.202594 Zn\n0.000670 0.000670 0.797406 Zn\n0.154367 0.154367 0.242970 Zn\n0.845633 0.845633 0.757030 Zn\n0.050300 0.050300 0.565138 Sb\n0.949700 0.949700 0.434862 Sb\n0.061770 0.061770 0.942535 Sb\n0.938230 0.938230 0.057465 Sb\n0.424207 0.424207 0.463807 Sb\n0.575793 0.575793 0.536193 Sb\n0.463212 0.463212 0.923135 Sb\n0.536788 0.536788 0.076865 Sb\n0.761017 0.396753 0.743869 Sb\n0.396753 0.761017 0.743869 Sb\n0.238983 0.603247 0.256131 Sb\n0.603247 0.238983 0.256131 Sb\n0.059333 0.454356 0.901210 Sb\n0.454356 0.059333 0.901210 Sb\n0.940667 0.545644 0.098790 Sb\n0.545644 0.940667 0.098790 Sb\n0.073248 0.465201 0.610437 Sb\n0.465201 0.073248 0.610437 Sb\n0.926752 0.534799 0.389563 Sb\n0.534799 0.926752 0.389563 Sb\n0.071654 0.788463 0.759591 Sb\n0.788463 0.071654 0.759591 Sb\n0.928346 0.211537 0.240409 Sb\n0.211537 0.928346 0.240409 Sb\n0.153557 0.153557 0.746935 Sb\n0.846443 0.846443 0.253065 Sb\n0.248198 0.248198 0.372701 Sb\n0.751802 0.751802 0.627299 Sb\n0.379124 0.379124 0.741143 Sb\n0.620876 0.620876 0.258857 Sb\n0.739923 0.739923 0.883775 Sb\n0.260077 0.260077 0.116225 Sb\n0.754927 0.245073 0.500000 Sb\n0.245073 0.754927 0.500000 Sb\n0.755599 0.244401 0.000000 Sb\n0.244401 0.755599 0.000000 Sb\n",
"nsites": 86,
"nelements": 3,
"elements": [
"Ca",
"Zn",
"Sb"
],
"chemical_system": "Ca-Sb-Zn",
"density": 4.3516265595159815,
"density_atomic": 0.03419964680760002,
"volume": 2514.6458524504014,
"volume_molar": 17.608780563961055,
"formula_full": "Ca42 Zn8 Sb36",
"formula_reduced": "Ca21(Zn2Sb9)2",
"formula_anonymous": "A4B18C21",
"energy": -329.73004598999995,
"energy_per_atom": -3.8340703022093017,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -322.81804599,
"band_gap": 0.6512000000000002,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.1429505,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:40.696000Z",
"spacegroup": 12
},
{
"id": "mp-582108",
"created_at": "2022-09-04T14:42:03.999900Z",
"structure_string": "Sr42 Cd8 Bi36\n1.0\n9.005065 9.406122 0.000000\n-9.005065 9.406122 0.000000\n0.000000 0.631425 18.470315\nSr Cd Bi\n42 8 36\ndirect\n0.741282 0.402977 0.156309 Sr\n0.003079 0.260039 0.061408 Sr\n0.007989 0.769388 0.575864 Sr\n0.578875 0.927935 0.757663 Sr\n0.758525 0.070408 0.351241 Sr\n0.428458 0.679122 0.381638 Sr\n0.929592 0.241475 0.648759 Sr\n0.593476 0.593476 0.745856 Sr\n0.230612 0.992011 0.424136 Sr\n0.504960 0.181106 0.435410 Sr\n0.181106 0.504960 0.435410 Sr\n0.739961 0.996921 0.938592 Sr\n0.421125 0.072065 0.242337 Sr\n0.250517 0.924109 0.854414 Sr\n0.491071 0.745181 0.944053 Sr\n0.402977 0.741282 0.156309 Sr\n0.495040 0.818894 0.564590 Sr\n0.992011 0.230612 0.424136 Sr\n0.924109 0.250517 0.854414 Sr\n0.241475 0.929592 0.648759 Sr\n0.508929 0.254819 0.055947 Sr\n0.254346 0.254346 0.582261 Sr\n0.070408 0.758525 0.351241 Sr\n0.597023 0.258718 0.843691 Sr\n0.745654 0.745654 0.417739 Sr\n0.769388 0.007989 0.575864 Sr\n0.736106 0.736106 0.094057 Sr\n0.254819 0.508929 0.055947 Sr\n0.260039 0.003079 0.061408 Sr\n0.263894 0.263894 0.905943 Sr\n0.406524 0.406524 0.254144 Sr\n0.927935 0.578875 0.757663 Sr\n0.075891 0.749483 0.145586 Sr\n0.679122 0.428458 0.381638 Sr\n0.745181 0.491071 0.944053 Sr\n0.749483 0.075891 0.145586 Sr\n0.320878 0.571542 0.618362 Sr\n0.818894 0.495040 0.564590 Sr\n0.571542 0.320878 0.618362 Sr\n0.258718 0.597023 0.843691 Sr\n0.072065 0.421125 0.242337 Sr\n0.996921 0.739961 0.938592 Sr\n0.610105 0.856993 0.246780 Cd\n0.997827 0.997827 0.790631 Cd\n0.844960 0.844960 0.753214 Cd\n0.002173 0.002173 0.209369 Cd\n0.856993 0.610105 0.246780 Cd\n0.389895 0.143007 0.753220 Cd\n0.155040 0.155040 0.246786 Cd\n0.143007 0.389895 0.753220 Cd\n0.618003 0.618003 0.256196 Bi\n0.760825 0.396642 0.743666 Bi\n0.939615 0.939615 0.059297 Bi\n0.396642 0.760825 0.743666 Bi\n0.739433 0.739433 0.883318 Bi\n0.755786 0.244214 0.000000 Bi\n0.943545 0.542475 0.092651 Bi\n0.748548 0.748548 0.623807 Bi\n0.049252 0.049252 0.565531 Bi\n0.782710 0.079387 0.756599 Bi\n0.463482 0.463482 0.923601 Bi\n0.152827 0.152827 0.746918 Bi\n0.244943 0.755057 0.500000 Bi\n0.920613 0.217290 0.243401 Bi\n0.251452 0.251452 0.376193 Bi\n0.847173 0.847173 0.253082 Bi\n0.532815 0.928305 0.392812 Bi\n0.381997 0.381997 0.743804 Bi\n0.603358 0.239175 0.256334 Bi\n0.239175 0.603358 0.256334 Bi\n0.060385 0.060385 0.940703 Bi\n0.056455 0.457525 0.907349 Bi\n0.536518 0.536518 0.076399 Bi\n0.071695 0.467185 0.607188 Bi\n0.260567 0.260567 0.116682 Bi\n0.574702 0.574702 0.535638 Bi\n0.928305 0.532815 0.392812 Bi\n0.457525 0.056455 0.907349 Bi\n0.755057 0.244943 0.500000 Bi\n0.244214 0.755786 0.000000 Bi\n0.542475 0.943545 0.092651 Bi\n0.217290 0.920613 0.243401 Bi\n0.425298 0.425298 0.464362 Bi\n0.467185 0.071695 0.607188 Bi\n0.079387 0.782710 0.756599 Bi\n0.950748 0.950748 0.434469 Bi\n",
"nsites": 86,
"nelements": 3,
"elements": [
"Sr",
"Cd",
"Bi"
],
"chemical_system": "Bi-Cd-Sr",
"density": 6.422835866582536,
"density_atomic": 0.02748506029987423,
"volume": 3128.9725786191393,
"volume_molar": 21.910596863517004,
"formula_full": "Sr42 Cd8 Bi36",
"formula_reduced": "Sr21(Cd2Bi9)2",
"formula_anonymous": "A4B18C21",
"energy": -289.8416835,
"energy_per_atom": -3.37025213372093,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -289.8416835,
"band_gap": 0.1777999999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.2184835,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:37.423000Z",
"spacegroup": 12
},
{
"id": "mp-581855",
"created_at": "2022-09-04T14:39:39.777681Z",
"structure_string": "Sr42 Mn8 Sb36\n1.0\n8.794344 9.177297 0.000000\n-8.794344 9.177297 0.000000\n0.000000 0.593438 17.990764\nSr Mn Sb\n42 8 36\ndirect\n0.902871 0.240648 0.659393 Sr\n0.003655 0.677076 0.937283 Sr\n0.490813 0.728837 0.922325 Sr\n0.509187 0.271163 0.077675 Sr\n0.578389 0.250468 0.646261 Sr\n0.097129 0.759352 0.340607 Sr\n0.432703 0.076419 0.257236 Sr\n0.759352 0.097129 0.340607 Sr\n0.902990 0.902990 0.755024 Sr\n0.929333 0.177412 0.880679 Sr\n0.749532 0.421611 0.353739 Sr\n0.822588 0.070667 0.119321 Sr\n0.992289 0.245595 0.443988 Sr\n0.097010 0.097010 0.244976 Sr\n0.076419 0.432703 0.257236 Sr\n0.236914 0.236914 0.591164 Sr\n0.070667 0.822588 0.119321 Sr\n0.728837 0.490813 0.922325 Sr\n0.322924 0.996345 0.062717 Sr\n0.763086 0.763086 0.408836 Sr\n0.245595 0.992289 0.443988 Sr\n0.421611 0.749532 0.353739 Sr\n0.177412 0.929333 0.880679 Sr\n0.567297 0.923581 0.742764 Sr\n0.503722 0.763467 0.558433 Sr\n0.428484 0.738545 0.150704 Sr\n0.738545 0.428484 0.150704 Sr\n0.571516 0.261455 0.849296 Sr\n0.763467 0.503722 0.558433 Sr\n0.248297 0.248297 0.919859 Sr\n0.240648 0.902871 0.659393 Sr\n0.677076 0.003655 0.937283 Sr\n0.261455 0.571516 0.849296 Sr\n0.007711 0.754405 0.556012 Sr\n0.271163 0.509187 0.077675 Sr\n0.923581 0.567297 0.742764 Sr\n0.996345 0.322924 0.062717 Sr\n0.250468 0.578389 0.646261 Sr\n0.236533 0.496278 0.441567 Sr\n0.496278 0.236533 0.441567 Sr\n0.754405 0.007711 0.556012 Sr\n0.751703 0.751703 0.080141 Sr\n0.651129 0.874265 0.250738 Mn\n0.348871 0.125735 0.749262 Mn\n0.499059 0.499059 0.705253 Mn\n0.658306 0.658306 0.743182 Mn\n0.341694 0.341694 0.256818 Mn\n0.125735 0.348871 0.749262 Mn\n0.874265 0.651129 0.250738 Mn\n0.500941 0.500941 0.294747 Mn\n0.260812 0.898191 0.242441 Sb\n0.959790 0.577479 0.115345 Sb\n0.437590 0.704401 0.738768 Sb\n0.873499 0.873499 0.244114 Sb\n0.564749 0.950136 0.396724 Sb\n0.650871 0.650871 0.250350 Sb\n0.241909 0.241909 0.378619 Sb\n0.745373 0.254627 0.000000 Sb\n0.444611 0.444611 0.560427 Sb\n0.049864 0.435251 0.603276 Sb\n0.452262 0.452262 0.937239 Sb\n0.577479 0.959790 0.115345 Sb\n0.555389 0.555389 0.439573 Sb\n0.898191 0.260812 0.242441 Sb\n0.950136 0.564749 0.396724 Sb\n0.562410 0.295599 0.261232 Sb\n0.295599 0.562410 0.261232 Sb\n0.072744 0.072744 0.033809 Sb\n0.964894 0.964894 0.426301 Sb\n0.101809 0.739188 0.757559 Sb\n0.435251 0.049864 0.603276 Sb\n0.254675 0.745325 0.500000 Sb\n0.758091 0.758091 0.621381 Sb\n0.349129 0.349129 0.749650 Sb\n0.253957 0.253957 0.129385 Sb\n0.254627 0.745373 0.000000 Sb\n0.704401 0.437590 0.738768 Sb\n0.040210 0.422521 0.884655 Sb\n0.739188 0.101809 0.757559 Sb\n0.547738 0.547738 0.062761 Sb\n0.422521 0.040210 0.884655 Sb\n0.035106 0.035106 0.573699 Sb\n0.745325 0.254675 0.500000 Sb\n0.126501 0.126501 0.755886 Sb\n0.746043 0.746043 0.870615 Sb\n0.927256 0.927256 0.966191 Sb\n",
"nsites": 86,
"nelements": 3,
"elements": [
"Sr",
"Mn",
"Sb"
],
"chemical_system": "Mn-Sb-Sr",
"density": 4.862040287373355,
"density_atomic": 0.029614241434635702,
"volume": 2904.0082012506873,
"volume_molar": 20.335286228053544,
"formula_full": "Sr42 Mn8 Sb36",
"formula_reduced": "Sr21(Mn2Sb9)2",
"formula_anonymous": "A4B18C21",
"energy": -376.4080188,
"energy_per_atom": -4.376837427906977,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -369.4960188,
"band_gap": 0.1454000000000004,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 40.5776626,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:32.616000Z",
"spacegroup": 12
}
]
}