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{
"id": "jvasp-97857",
"created_at": "2022-09-04T14:38:11.592593Z",
"updated_at": "2022-09-04T14:38:11.592622Z",
"structure_string": "La12 S12 N4\n1.0\n4.167463 0.000000 0.000000\n0.000000 12.206143 0.000000\n0.000000 0.000000 13.202759\nLa S N\n12 12 4\ndirect\n0.749999 0.904435 0.375497 La\n0.250000 0.534106 0.348037 La\n0.250000 0.095565 0.624503 La\n0.749999 0.404435 0.124503 La\n0.749999 0.269797 0.370262 La\n0.250000 0.230203 0.870262 La\n0.250000 0.034106 0.151963 La\n0.749999 0.465894 0.651964 La\n0.250000 0.595565 0.875497 La\n0.250000 0.730203 0.629739 La\n0.749999 0.769796 0.129739 La\n0.749999 0.965894 0.848037 La\n0.749999 0.145643 0.002980 S\n0.749999 0.734112 0.794970 S\n0.250000 0.572362 0.107235 S\n0.749999 0.927638 0.607235 S\n0.250000 0.854357 0.997021 S\n0.250000 0.265887 0.205030 S\n0.250000 0.072362 0.392765 S\n0.749999 0.645643 0.497021 S\n0.749999 0.234112 0.705030 S\n0.250000 0.354357 0.502980 S\n0.250000 0.765887 0.294970 S\n0.749999 0.427638 0.892765 S\n0.749999 0.945458 0.201729 N\n0.749999 0.445458 0.298271 N\n0.250000 0.054542 0.798271 N\n0.250000 0.554542 0.701729 N\n",
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{
"id": "jvasp-42590",
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"structure_string": "Na12 Ni4 O12\n1.0\n0.000000 9.012811 -0.000284\n4.508740 0.000000 0.000000\n0.000000 -0.000923 -9.018460\nNa Ni O\n12 4 12\ndirect\n0.868250 0.000000 0.379850 Na\n0.880082 0.500000 0.631627 Na\n0.856122 0.500000 0.143934 Na\n0.643875 0.000000 0.643948 Na\n0.619886 0.000000 0.131625 Na\n0.631741 0.500000 0.879875 Na\n0.368248 0.500000 0.120168 Na\n0.380098 0.000000 0.868373 Na\n0.356112 0.000000 0.356063 Na\n0.143883 0.500000 0.856049 Na\n0.119867 0.500000 0.368376 Na\n0.131742 0.000000 0.620136 Na\n0.112521 0.000000 0.112450 Ni\n0.387486 0.500000 0.612444 Ni\n0.612524 0.500000 0.387541 Ni\n0.887483 0.000000 0.887545 Ni\n0.905067 0.000000 0.094850 O\n0.892671 0.000000 0.685496 O\n0.814737 0.500000 0.392674 O\n0.685273 0.000000 0.892683 O\n0.607331 0.500000 0.185490 O\n0.594943 0.500000 0.594849 O\n0.405068 0.500000 0.405137 O\n0.392677 0.500000 0.814494 O\n0.314733 0.000000 0.107320 O\n0.185275 0.500000 0.607310 O\n0.107325 0.000000 0.314499 O\n0.094940 0.000000 0.905142 O\n",
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"volume": 366.47794273544685,
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"formula_full": "Na12 Ni4 O12",
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"formula_anonymous": "AB3C3",
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"spacegroup": 136
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{
"id": "jvasp-30527",
"created_at": "2022-09-04T14:37:15.762630Z",
"updated_at": "2022-09-04T14:37:15.762649Z",
"structure_string": "Mg2 Cr8 O18\n1.0\n4.723231 -0.000000 0.000000\n-0.000000 8.203241 0.000000\n-0.000000 -0.000000 8.203241\nMg Cr O\n2 8 18\ndirect\n0.150304 0.250000 0.250000 Mg\n0.849697 0.750000 0.749999 Mg\n0.372651 0.656737 0.036877 Cr\n0.627350 0.156738 0.536878 Cr\n0.627350 0.963123 0.156737 Cr\n0.372651 0.463123 0.656737 Cr\n0.627350 0.343262 0.963123 Cr\n0.372651 0.843262 0.463123 Cr\n0.627350 0.536878 0.343263 Cr\n0.372651 0.036877 0.843262 Cr\n0.959328 0.184622 0.479853 O\n0.540511 0.855330 0.953998 O\n0.540511 0.546001 0.855330 O\n0.459487 0.453999 0.144670 O\n0.459487 0.355330 0.453999 O\n0.459487 0.144669 0.046002 O\n0.459487 0.046001 0.355330 O\n0.959328 0.020146 0.184622 O\n0.040673 0.520147 0.684622 O\n0.959328 0.315378 0.020146 O\n0.040673 0.815378 0.520146 O\n0.040673 0.979854 0.815378 O\n0.540511 0.644670 0.546001 O\n0.040673 0.684623 0.979854 O\n0.499999 0.250001 0.750000 O\n0.499999 0.750000 0.250000 O\n0.959328 0.479853 0.315378 O\n0.540511 0.953997 0.644670 O\n",
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"volume": 317.8411531166054,
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"formula_full": "Mg2 Cr8 O18",
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"formula_anonymous": "AB4C9",
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"spacegroup": 85
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{
"id": "jvasp-20168",
"created_at": "2022-09-04T14:37:31.659741Z",
"updated_at": "2022-09-04T14:37:31.659764Z",
"structure_string": "Th2 Be26\n1.0\n6.341315 -0.000000 3.661160\n2.113771 5.978649 3.661160\n-0.000000 0.000000 7.322319\nTh Be\n2 26\ndirect\n0.750000 0.750000 0.750000 Th\n0.250000 0.250000 0.250000 Th\n0.062492 0.287072 0.712928 Be\n0.712929 0.937508 0.062492 Be\n0.937508 0.712928 0.287071 Be\n0.212928 0.562492 0.437508 Be\n0.562493 0.437508 0.212928 Be\n0.437508 0.212928 0.562492 Be\n0.212928 0.437508 0.787072 Be\n0.212928 0.787072 0.562492 Be\n0.787072 0.437508 0.562492 Be\n0.287072 0.712928 0.062492 Be\n0.287072 0.937508 0.712928 Be\n0.937509 0.062492 0.712928 Be\n0.000000 0.000000 0.000000 Be\n0.712929 0.287072 0.937508 Be\n0.062492 0.937508 0.287072 Be\n0.937508 0.287072 0.062492 Be\n0.787072 0.562492 0.212928 Be\n0.562492 0.787072 0.437508 Be\n0.562493 0.212928 0.787072 Be\n0.437508 0.787072 0.212928 Be\n0.787072 0.212928 0.437508 Be\n0.437508 0.562492 0.787072 Be\n0.287072 0.062492 0.937508 Be\n0.500000 0.500000 0.500000 Be\n0.062492 0.712928 0.937508 Be\n0.712929 0.062492 0.287071 Be\n",
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"volume": 277.6073940703212,
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"formula_full": "Th2 Be26",
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"spacegroup": 226
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{
"id": "jvasp-57498",
"created_at": "2022-09-04T14:37:10.499720Z",
"updated_at": "2022-09-04T14:37:10.499747Z",
"structure_string": "Sr4 Ho8 O16\n1.0\n3.404186 0.000000 0.000000\n0.000000 10.060488 0.000000\n0.000000 0.000000 11.909238\nSr Ho O\n4 8 16\ndirect\n0.250000 0.747882 0.149965 Sr\n0.250000 0.247882 0.350035 Sr\n0.750001 0.752118 0.649965 Sr\n0.750001 0.252118 0.850036 Sr\n0.250000 0.577777 0.388386 Ho\n0.250000 0.576772 0.889532 Ho\n0.750001 0.923229 0.389532 Ho\n0.750001 0.922223 0.888386 Ho\n0.750001 0.422223 0.611614 Ho\n0.250000 0.077777 0.111614 Ho\n0.750001 0.423228 0.110468 Ho\n0.250000 0.076772 0.610468 Ho\n0.750001 0.211895 0.174509 O\n0.750001 0.425707 0.422293 O\n0.250000 0.985467 0.283375 O\n0.250000 0.788106 0.825491 O\n0.750001 0.711895 0.325491 O\n0.250000 0.874090 0.519554 O\n0.750001 0.925708 0.077707 O\n0.750001 0.125910 0.480446 O\n0.750001 0.625911 0.019554 O\n0.750001 0.014534 0.716625 O\n0.750001 0.514534 0.783376 O\n0.250000 0.485466 0.216625 O\n0.250000 0.074293 0.922293 O\n0.250000 0.574293 0.577707 O\n0.250000 0.288105 0.674509 O\n0.250000 0.374090 0.980446 O\n",
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"density": 7.84096382028674,
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"volume": 407.864872514396,
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"formula_full": "Sr4 Ho8 O16",
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"spacegroup": 62
},
{
"id": "jvasp-26694",
"created_at": "2022-09-04T14:37:28.051061Z",
"updated_at": "2022-09-04T14:37:28.051092Z",
"structure_string": "Sm6 Si4 S16 Br2\n1.0\n7.606073 -0.000000 -0.000000\n-3.803036 7.735130 -1.193820\n-0.000000 -0.095783 10.854781\nSm Si S Br\n6 4 16 2\ndirect\n0.075198 0.396839 0.681560 Sm\n0.373552 0.000000 0.750000 Sm\n0.626448 0.000000 0.250000 Sm\n0.924802 0.603162 0.318440 Sm\n0.321639 0.396839 0.181560 Sm\n0.678360 0.603162 0.818440 Sm\n0.621694 0.315516 0.524319 Si\n0.306179 0.684485 0.975681 Si\n0.378305 0.684485 0.475681 Si\n0.693820 0.315516 0.024319 Si\n0.600389 0.868442 0.964128 S\n0.898099 0.287003 0.141440 S\n0.399610 0.131558 0.035872 S\n0.268052 0.868442 0.464128 S\n0.388902 0.287003 0.641440 S\n0.147937 0.431622 0.413726 S\n0.451090 0.709903 0.668924 S\n0.258813 0.709903 0.168924 S\n0.716315 0.568378 0.086274 S\n0.741187 0.290097 0.831076 S\n0.283685 0.431622 0.913726 S\n0.101900 0.712998 0.858560 S\n0.852062 0.568378 0.586274 S\n0.548910 0.290097 0.331076 S\n0.731948 0.131558 0.535872 S\n0.611098 0.712998 0.358560 S\n0.986116 0.000000 0.750000 Br\n0.013884 0.000000 0.250000 Br\n",
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"volume": 637.7600518945429,
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"formula_full": "Sm6 Si4 S16 Br2",
"formula_reduced": "Sm3Si2S8Br",
"formula_anonymous": "AB2C3D8",
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"spacegroup": 15
},
{
"id": "jvasp-44593",
"created_at": "2022-09-04T14:37:06.999583Z",
"updated_at": "2022-09-04T14:37:06.999616Z",
"structure_string": "Li4 Mn3 Sn5 O16\n1.0\n-6.162951 0.045583 -0.018216\n3.040057 5.327994 -0.051160\n-0.030420 -0.223729 -9.866661\nLi Mn Sn O\n4 3 5 16\ndirect\n0.328816 0.668994 0.105439 Li\n0.012271 0.031799 0.015262 Li\n0.014924 0.013752 0.503391 Li\n0.670799 0.335434 0.594257 Li\n0.169964 0.336937 0.784579 Mn\n0.338638 0.170719 0.287406 Mn\n0.823134 0.160066 0.286661 Mn\n0.651189 0.320764 0.014616 Sn\n0.834747 0.658982 0.285136 Sn\n0.660328 0.829506 0.786863 Sn\n0.336335 0.655934 0.505031 Sn\n0.164965 0.826371 0.785165 Sn\n0.317067 0.161012 0.902170 O\n0.655231 0.319871 0.389271 O\n0.958740 0.462631 0.158178 O\n0.532905 0.509454 0.150667 O\n0.183681 0.320812 0.402087 O\n0.839179 0.676182 0.905446 O\n0.500222 0.527153 0.653282 O\n0.482164 0.969045 0.657159 O\n0.683046 0.846639 0.403032 O\n0.011353 0.011341 0.197930 O\n-0.001648 0.000086 0.686991 O\n0.331422 0.666067 0.898719 O\n0.484311 0.033935 0.160324 O\n0.153187 0.819356 0.408686 O\n0.038290 0.514017 0.656475 O\n0.824430 0.153118 0.907944 O\n",
"nsites": 28,
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"formula_full": "Li4 Mn3 Sn5 O16",
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"formula_anonymous": "A3B4C5D16",
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{
"id": "jvasp-42460",
"created_at": "2022-09-04T14:37:30.516521Z",
"updated_at": "2022-09-04T14:37:30.516542Z",
"structure_string": "Li4 Fe6 Ni2 O16\n1.0\n5.582607 0.000002 0.000047\n-2.791302 4.834675 -0.000096\n0.000124 -0.000215 9.383512\nLi Fe Ni O\n4 6 2 16\ndirect\n0.333332 0.666682 0.896407 Li\n0.000081 0.000050 0.995486 Li\n0.999918 0.999968 0.495486 Li\n0.666667 0.333349 0.396407 Li\n0.826561 0.653151 0.713177 Fe\n0.346821 0.173421 0.713166 Fe\n0.826562 0.173427 0.713175 Fe\n0.173438 0.346865 0.213174 Fe\n0.173439 0.826591 0.213177 Fe\n0.653179 0.826601 0.213166 Fe\n0.333303 0.666662 0.490519 Ni\n0.666696 0.333358 0.990519 Ni\n0.322911 0.161462 0.105024 O\n0.838605 0.677166 0.104999 O\n0.666645 0.333326 0.598991 O\n0.517352 0.034746 0.836366 O\n0.517358 0.482636 0.836368 O\n0.677089 0.838551 0.605023 O\n0.482647 0.517394 0.336366 O\n0.034737 0.517383 0.336363 O\n0.161402 0.322855 0.605002 O\n0.999996 0.000013 0.808878 O\n0.000002 0.000017 0.308877 O\n0.333355 0.666682 0.098991 O\n0.965263 0.482644 0.836363 O\n0.161396 0.838562 0.604999 O\n0.482642 0.965279 0.336368 O\n0.838598 0.161453 0.105002 O\n",
"nsites": 28,
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"density_atomic": 0.11055749431105925,
"volume": 253.26189033572473,
"volume_molar": 5.447066974090779,
"formula_full": "Li4 Fe6 Ni2 O16",
"formula_reduced": "Li2Fe3NiO8",
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},
{
"id": "jvasp-43318",
"created_at": "2022-09-04T14:37:28.979425Z",
"updated_at": "2022-09-04T14:37:28.979447Z",
"structure_string": "Li4 Mn2 Cr6 O16\n1.0\n2.885502 -4.997836 0.000000\n2.885502 4.997836 -0.000000\n0.000000 -0.000000 9.220791\nLi Mn Cr O\n4 2 6 16\ndirect\n0.333332 0.666667 0.107004 Li\n0.000000 0.000000 0.004054 Li\n0.000000 0.000000 0.504054 Li\n0.666667 0.333332 0.607004 Li\n0.333332 0.666667 0.513403 Mn\n0.666667 0.333332 0.013403 Mn\n0.829039 0.658080 0.287345 Cr\n0.829040 0.170959 0.287345 Cr\n0.341919 0.170960 0.287345 Cr\n0.170959 0.829040 0.787345 Cr\n0.170960 0.341919 0.787345 Cr\n0.658080 0.829039 0.787345 Cr\n0.338422 0.169210 0.900414 O\n0.830790 0.169209 0.900414 O\n0.666667 0.333332 0.399713 O\n0.521386 0.478613 0.154871 O\n0.521387 0.042772 0.154871 O\n0.661577 0.830789 0.400414 O\n0.478612 0.957227 0.654871 O\n0.042772 0.521387 0.654871 O\n0.169209 0.830790 0.400414 O\n0.000000 0.000000 0.193989 O\n0.000000 0.000000 0.693989 O\n0.333332 0.666667 0.899713 O\n0.957227 0.478612 0.154871 O\n0.169210 0.338422 0.400414 O\n0.478613 0.521386 0.654871 O\n0.830789 0.661577 0.900414 O\n",
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"formula_full": "Li4 Mn2 Cr6 O16",
"formula_reduced": "Li2MnCr3O8",
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{
"id": "jvasp-42925",
"created_at": "2022-09-04T14:37:28.276218Z",
"updated_at": "2022-09-04T14:37:28.276246Z",
"structure_string": "Na12 Mn4 O12\n1.0\n0.000000 5.984912 0.012445\n10.764406 0.000000 0.000000\n0.000000 -0.192165 -5.962460\nNa Mn O\n12 4 12\ndirect\n0.904361 0.775586 0.052055 Na\n0.853835 0.002805 0.353457 Na\n0.980640 0.280093 0.497504 Na\n0.404361 0.724415 0.052054 Na\n0.519358 0.780093 0.502497 Na\n0.353835 0.497195 0.353457 Na\n0.646164 0.502805 0.646544 Na\n0.480640 0.219907 0.497504 Na\n0.595638 0.275586 0.947946 Na\n0.019359 0.719908 0.502496 Na\n0.146164 0.997195 0.646544 Na\n0.095638 0.224414 0.947946 Na\n0.170566 0.501461 0.834845 Mn\n0.670565 0.998540 0.834845 Mn\n0.329433 0.001461 0.165155 Mn\n0.829433 0.498539 0.165156 Mn\n0.603196 0.911449 0.109702 O\n0.675387 0.370655 0.296864 O\n0.693999 0.628447 0.307680 O\n0.806000 0.128447 0.692321 O\n0.824612 0.870656 0.703137 O\n0.896803 0.411449 0.890299 O\n0.103196 0.588552 0.109702 O\n0.175387 0.129345 0.296864 O\n0.193999 0.871554 0.307680 O\n0.306000 0.371553 0.692321 O\n0.324612 0.629345 0.703136 O\n0.396803 0.088551 0.890299 O\n",
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"volume": 384.099915037468,
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"formula_full": "Na12 Mn4 O12",
"formula_reduced": "Na3MnO3",
"formula_anonymous": "AB3C3",
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"spacegroup": 14
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{
"id": "jvasp-14047",
"created_at": "2022-09-04T14:37:07.249871Z",
"updated_at": "2022-09-04T14:37:07.249886Z",
"structure_string": "Rb6 Mo4 Cl18\n1.0\n3.538466 -6.128803 0.000000\n3.538466 6.128803 -0.000000\n0.000000 0.000000 17.249936\nRb Mo Cl\n6 4 18\ndirect\n0.000000 0.000000 0.750000 Rb\n0.000000 0.000000 0.250000 Rb\n0.333334 0.666668 0.928426 Rb\n0.666668 0.333334 0.428426 Rb\n0.333334 0.666668 0.571574 Rb\n0.666668 0.333334 0.071574 Rb\n0.333334 0.666668 0.330163 Mo\n0.666668 0.333334 0.830163 Mo\n0.333334 0.666668 0.169837 Mo\n0.666668 0.333334 0.669837 Mo\n0.656040 0.828020 0.409411 Cl\n0.502673 0.497328 0.250000 Cl\n0.497328 -0.005344 0.750000 Cl\n0.005345 0.502673 0.750000 Cl\n-0.005344 0.497328 0.250000 Cl\n0.502673 0.005345 0.250000 Cl\n0.497328 0.502673 0.750000 Cl\n0.343962 0.171981 0.909411 Cl\n0.656040 0.828020 0.090589 Cl\n0.171981 0.828020 0.090589 Cl\n0.171981 0.343962 0.090589 Cl\n0.171981 0.828020 0.409411 Cl\n0.828020 0.171981 0.909411 Cl\n0.343962 0.171981 0.590589 Cl\n0.828020 0.171981 0.590589 Cl\n0.828020 0.656040 0.590589 Cl\n0.828020 0.656040 0.909411 Cl\n0.171981 0.343962 0.409411 Cl\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Rb",
"Mo",
"Cl"
],
"chemical_system": "Cl-Mo-Rb",
"density": 3.4062012496582117,
"density_atomic": 0.03742397020381261,
"volume": 748.1835798690184,
"volume_molar": 16.09166725818547,
"formula_full": "Rb6 Mo4 Cl18",
"formula_reduced": "Rb3Mo2Cl9",
"formula_anonymous": "A2B3C9",
"energy_above_hull": 0.7826934576785713,
"spacegroup": 194
},
{
"id": "jvasp-36090",
"created_at": "2022-09-04T14:37:30.185195Z",
"updated_at": "2022-09-04T14:37:30.185219Z",
"structure_string": "Ce2 Ga8 Co18\n1.0\n-3.966249 3.966249 5.847845\n3.966249 -3.966249 5.847845\n3.966249 3.966249 -5.847845\nCe Ga Co\n2 8 18\ndirect\n0.750001 0.750001 0.000000 Ce\n0.250000 0.250000 0.000000 Ce\n0.304912 0.445982 0.500000 Ga\n0.554018 0.054018 0.858931 Ga\n0.195090 0.695090 0.141070 Ga\n0.945982 0.804912 0.500000 Ga\n0.695090 0.554020 0.500000 Ga\n0.445981 0.945982 0.141070 Ga\n0.804913 0.304912 0.858931 Ga\n0.054018 0.195088 0.500000 Ga\n0.000000 0.499999 0.499999 Co\n0.939742 0.439743 0.730152 Co\n0.709591 0.209590 0.269849 Co\n0.439743 0.709591 0.500002 Co\n0.209590 0.939742 0.499999 Co\n0.060259 0.560260 0.269849 Co\n0.290412 0.790411 0.730152 Co\n0.499999 0.000000 0.499999 Co\n0.698097 0.438417 0.136515 Co\n0.938418 0.198098 0.136517 Co\n0.561583 0.698097 0.259679 Co\n0.438419 0.301902 0.740322 Co\n0.560260 0.290412 0.500002 Co\n0.301902 0.561582 0.863484 Co\n0.801901 0.938418 0.740322 Co\n0.198097 0.061583 0.259679 Co\n0.061583 0.801902 0.863485 Co\n0.790411 0.060259 0.499999 Co\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Ce",
"Ga",
"Co"
],
"chemical_system": "Ce-Co-Ga",
"density": 8.56871335930858,
"density_atomic": 0.07609256708896471,
"volume": 367.97286609168276,
"volume_molar": 7.914229983802661,
"formula_full": "Ce2 Ga8 Co18",
"formula_reduced": "CeGa4Co9",
"formula_anonymous": "AB4C9",
"energy_above_hull": 2.631125207142857,
"spacegroup": 140
}
]
}