HTTP 200 OK
Allow: GET, HEAD, OPTIONS
Content-Type: application/json
Vary: Accept
{
"count": 55712,
"next": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=volume&page=4411",
"previous": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=volume&page=4409",
"results": [
{
"id": "jvasp-88766",
"created_at": "2022-09-04T14:35:49.525453Z",
"updated_at": "2022-09-04T14:35:49.525480Z",
"structure_string": "Ba2 Fe2 Si8 O20\n1.0\n7.649498 -0.000013 -0.000022\n-0.000013 7.649516 -0.000014\n-0.000022 -0.000014 7.974351\nBa Fe Si O\n2 2 8 20\ndirect\n0.250000 0.750001 0.000001 Ba\n0.750000 0.250000 0.000000 Ba\n0.750000 0.750001 0.829142 Fe\n0.250001 0.250000 0.170859 Fe\n0.541245 0.958756 0.304057 Si\n0.458755 0.041245 0.695943 Si\n0.041244 0.458757 0.695945 Si\n0.041244 0.041244 0.695944 Si\n0.958757 0.958757 0.304056 Si\n0.458756 0.458757 0.695944 Si\n0.541245 0.541244 0.304057 Si\n0.958757 0.541244 0.304056 Si\n0.998710 0.750001 0.269702 O\n0.932391 0.932393 0.831563 O\n0.000001 0.000001 0.500000 O\n0.567611 0.567611 0.831562 O\n0.498712 0.250001 0.730301 O\n0.500000 0.000001 0.500000 O\n0.250001 0.498713 0.730300 O\n0.432391 0.432390 0.168437 O\n0.750000 0.501288 0.269701 O\n0.001291 0.250001 0.730300 O\n0.432391 0.067609 0.168438 O\n0.567610 0.932392 0.831562 O\n0.067610 0.432391 0.168438 O\n0.501289 0.750000 0.269700 O\n0.000000 0.500001 0.500001 O\n0.932391 0.567610 0.831563 O\n0.750001 0.998712 0.269701 O\n0.067610 0.067608 0.168436 O\n0.250000 0.001290 0.730300 O\n0.500000 0.500000 0.500000 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Ba",
"Fe",
"Si",
"O"
],
"chemical_system": "Ba-Fe-O-Si",
"density": 3.3131721464043618,
"density_atomic": 0.06857846149893368,
"volume": 466.6188085963049,
"volume_molar": 8.781387958220146,
"formula_full": "Ba2 Fe2 Si8 O20",
"formula_reduced": "BaFe(Si2O5)2",
"formula_anonymous": "ABC4D10",
"energy_above_hull": 2.934615679375,
"spacegroup": 129
},
{
"id": "jvasp-59051",
"created_at": "2022-09-04T14:38:36.185681Z",
"updated_at": "2022-09-04T14:38:36.185700Z",
"structure_string": "As4 Cl12 O4\n1.0\n0.000000 8.100262 -0.004705\n6.096153 0.000000 0.000000\n0.000000 -3.855589 -9.447989\nAs Cl O\n4 12 4\ndirect\n0.661749 0.560725 0.987420 As\n0.338250 0.060725 0.512580 As\n0.338250 0.439275 0.012580 As\n0.661749 0.939274 0.487419 As\n0.797196 0.879585 0.987503 Cl\n0.202804 0.379585 0.512497 Cl\n0.202804 0.120414 0.012497 Cl\n0.797196 0.620414 0.487503 Cl\n0.885887 0.428582 0.163456 Cl\n0.114112 0.928582 0.336543 Cl\n0.114112 0.571417 0.836543 Cl\n0.885887 0.071418 0.663456 Cl\n0.655709 0.457263 0.783328 Cl\n0.344291 0.957263 0.716671 Cl\n0.344291 0.542736 0.216671 Cl\n0.655709 0.042736 0.283328 Cl\n0.478199 0.694906 0.005633 O\n0.521801 0.194907 0.494367 O\n0.521801 0.305093 0.994367 O\n0.478198 0.805093 0.505633 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"As",
"Cl",
"O"
],
"chemical_system": "As-Cl-O",
"density": 2.807985843166095,
"density_atomic": 0.04285808496927533,
"volume": 466.6564083378402,
"volume_molar": 14.051352887832557,
"formula_full": "As4 Cl12 O4",
"formula_reduced": "AsCl3O",
"formula_anonymous": "ABC3",
"energy_above_hull": 0.9467374904999998,
"spacegroup": 14
},
{
"id": "jvasp-13808",
"created_at": "2022-09-04T14:37:48.816360Z",
"updated_at": "2022-09-04T14:37:48.816381Z",
"structure_string": "As4 Cl12 O4\n1.0\n0.000000 8.100220 -0.004725\n6.096193 0.000000 0.000000\n0.000000 -3.855546 -9.448018\nAs Cl O\n4 12 4\ndirect\n0.661749 0.560723 0.987416 As\n0.338250 0.060723 0.512584 As\n0.338251 0.439276 0.012584 As\n0.661749 0.939276 0.487416 As\n0.797196 0.879585 0.987502 Cl\n0.202803 0.379585 0.512498 Cl\n0.202804 0.120415 0.012498 Cl\n0.797196 0.620415 0.487502 Cl\n0.885888 0.428577 0.163452 Cl\n0.114111 0.928577 0.336547 Cl\n0.114111 0.571422 0.836547 Cl\n0.885888 0.071423 0.663452 Cl\n0.655708 0.457266 0.783326 Cl\n0.344291 0.957266 0.716674 Cl\n0.344292 0.542734 0.216674 Cl\n0.655708 0.042734 0.283326 Cl\n0.478199 0.694906 0.005632 O\n0.521801 0.194907 0.494368 O\n0.521801 0.305093 0.994368 O\n0.478198 0.805093 0.505632 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"As",
"Cl",
"O"
],
"chemical_system": "As-Cl-O",
"density": 2.8079705366225647,
"density_atomic": 0.04285785134660775,
"volume": 466.65895213113674,
"volume_molar": 14.051429483239037,
"formula_full": "As4 Cl12 O4",
"formula_reduced": "AsCl3O",
"formula_anonymous": "ABC3",
"energy_above_hull": 0.9467374904999998,
"spacegroup": 14
},
{
"id": "jvasp-103763",
"created_at": "2022-09-04T14:37:03.177672Z",
"updated_at": "2022-09-04T14:37:03.177692Z",
"structure_string": "H16 C24 S4\n1.0\n8.093619 -0.000000 0.000000\n-0.000000 5.532795 0.000000\n0.000000 0.000000 10.423034\nH C S\n16 24 4\ndirect\n0.157366 0.115279 0.489078 H\n0.348749 0.847016 0.691561 H\n0.651251 0.152983 0.308438 H\n0.848749 0.347016 0.808438 H\n0.651251 0.847016 0.808438 H\n0.348749 0.152983 0.191562 H\n0.848749 0.652983 0.308438 H\n0.151251 0.347016 0.691561 H\n0.151251 0.652983 0.191562 H\n0.657366 0.384721 0.510922 H\n0.157366 0.884720 0.989078 H\n0.842634 0.115279 0.010922 H\n0.657366 0.615279 0.010922 H\n0.342634 0.384721 0.989078 H\n0.842634 0.884720 0.510922 H\n0.342634 0.615279 0.489078 H\n0.587174 0.216921 0.505760 C\n0.412826 0.783078 0.494239 C\n0.083129 0.413256 0.608608 C\n0.916872 0.586743 0.391392 C\n0.416872 0.086744 0.108608 C\n0.083129 0.586743 0.108608 C\n0.916872 0.413256 0.891391 C\n0.583129 0.086744 0.391392 C\n0.416872 0.913256 0.608608 C\n0.087174 0.716920 0.994239 C\n0.583129 0.913256 0.891391 C\n0.912827 0.283079 0.005761 C\n0.003890 0.631889 0.885080 C\n0.412826 0.216921 0.994239 C\n0.912827 0.716920 0.505760 C\n0.087174 0.283079 0.494239 C\n0.496110 0.868109 0.385080 C\n0.503890 0.131890 0.614919 C\n0.996110 0.368110 0.114919 C\n0.503890 0.868109 0.114919 C\n0.496110 0.131890 0.885080 C\n0.996110 0.631889 0.614919 C\n0.003890 0.368110 0.385080 C\n0.587174 0.783078 0.005761 C\n0.500000 0.326515 0.750000 S\n0.000000 0.173484 0.250000 S\n0.000000 0.826515 0.750000 S\n0.500000 0.673484 0.250000 S\n",
"nsites": 44,
"nelements": 3,
"elements": [
"H",
"C",
"S"
],
"chemical_system": "C-H-S",
"density": 1.5392109064085326,
"density_atomic": 0.09426949626755275,
"volume": 466.7469514753804,
"volume_molar": 6.38821782064916,
"formula_full": "H16 C24 S4",
"formula_reduced": "H4C6S",
"formula_anonymous": "AB4C6",
"energy_above_hull": 5.327481818181819,
"spacegroup": 60
},
{
"id": "jvasp-88237",
"created_at": "2022-09-04T14:36:01.193827Z",
"updated_at": "2022-09-04T14:36:01.193855Z",
"structure_string": "Te8 H8 O24\n1.0\n12.006867 0.000000 -0.000009\n0.000000 8.116945 0.000000\n-0.000028 0.000000 4.789431\nTe H O\n8 8 24\ndirect\n0.607317 0.439722 0.979502 Te\n0.392838 0.560259 0.479501 Te\n0.892838 0.939740 0.479501 Te\n0.107317 0.060277 0.979502 Te\n0.890873 0.333140 0.855085 Te\n0.109283 0.666877 0.355087 Te\n0.609283 0.833122 0.355087 Te\n0.390872 0.166860 0.855085 Te\n0.197887 0.162229 0.417718 H\n0.802284 0.837749 0.917719 H\n0.697887 0.337771 0.417718 H\n0.302284 0.662250 0.917719 H\n0.625440 0.044740 0.992269 H\n0.125440 0.455259 0.992269 H\n0.874708 0.544752 0.492256 H\n0.374708 0.955247 0.492256 H\n0.473184 0.409501 0.224618 O\n0.308121 0.705803 0.721197 O\n0.692048 0.294202 0.221208 O\n0.047685 0.247179 0.780670 O\n0.952474 0.752845 0.280655 O\n0.452474 0.747154 0.280655 O\n0.547685 0.252821 0.780670 O\n0.973184 0.090499 0.224618 O\n0.026972 0.909523 0.724613 O\n0.526972 0.590476 0.724613 O\n0.831198 0.133887 0.676882 O\n0.230690 0.064302 0.726571 O\n0.668962 0.633879 0.176865 O\n0.331197 0.366113 0.676882 O\n0.428388 0.046765 0.514554 O\n0.571763 0.953219 0.014561 O\n0.071762 0.546780 0.014561 O\n0.928388 0.453234 0.514554 O\n0.808121 0.794197 0.721197 O\n0.769461 0.935700 0.226583 O\n0.269461 0.564299 0.226583 O\n0.730690 0.435698 0.726571 O\n0.168961 0.866120 0.176865 O\n0.192048 0.205798 0.221208 O\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Te",
"H",
"O"
],
"chemical_system": "H-O-Te",
"density": 5.026187188518651,
"density_atomic": 0.08569466142521458,
"volume": 466.77353448566754,
"volume_molar": 7.027439819288511,
"formula_full": "Te8 H8 O24",
"formula_reduced": "TeHO3",
"formula_anonymous": "ABC3",
"energy_above_hull": 2.083199653333333,
"spacegroup": 33
},
{
"id": "jvasp-85756",
"created_at": "2022-09-04T14:36:02.731306Z",
"updated_at": "2022-09-04T14:36:02.731332Z",
"structure_string": "Ca6 In4 As8\n1.0\n4.365523 0.000000 0.000000\n0.000000 6.611679 -0.000000\n0.000000 0.000000 16.172100\nCa In As\n6 4 8\ndirect\n0.000000 0.280904 0.804877 Ca\n0.500000 0.780904 0.695123 Ca\n0.000000 0.719096 0.195123 Ca\n0.500000 0.219096 0.304877 Ca\n0.000000 0.000000 0.000000 Ca\n0.500000 0.500000 0.500000 Ca\n0.500000 0.641911 0.911058 In\n0.000000 0.141911 0.588942 In\n0.000000 0.858090 0.411058 In\n0.500000 0.358089 0.088942 In\n0.000000 0.739139 0.571788 As\n0.500000 0.239139 0.928212 As\n0.500000 0.760861 0.071788 As\n0.000000 0.224094 0.174514 As\n0.000000 0.260861 0.428212 As\n0.500000 0.724094 0.325486 As\n0.000000 0.775906 0.825486 As\n0.500000 0.275906 0.674514 As\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Ca",
"In",
"As"
],
"chemical_system": "As-Ca-In",
"density": 4.6214844947224245,
"density_atomic": 0.03856186643884106,
"volume": 466.7823853533624,
"volume_molar": 15.616829049369503,
"formula_full": "Ca6 In4 As8",
"formula_reduced": "Ca3(InAs2)2",
"formula_anonymous": "A2B3C4",
"energy_above_hull": 0.8182197999999999,
"spacegroup": 58
},
{
"id": "jvasp-88238",
"created_at": "2022-09-04T14:36:07.818518Z",
"updated_at": "2022-09-04T14:36:07.818544Z",
"structure_string": "Te8 H8 O24\n1.0\n11.926718 0.000000 -0.185151\n0.000000 8.171889 0.000000\n-0.074585 0.000000 4.791380\nTe H O\n8 8 24\ndirect\n0.615811 0.443900 0.982211 Te\n0.389938 0.525899 0.485945 Te\n0.889938 0.974101 0.485945 Te\n0.115811 0.056100 0.982211 Te\n0.921766 0.360445 0.884619 Te\n0.073916 0.667565 0.334337 Te\n0.573916 0.832435 0.334337 Te\n0.421766 0.139555 0.884619 Te\n0.210721 0.140594 0.442607 H\n0.780630 0.891107 0.889058 H\n0.710722 0.359406 0.442607 H\n0.280630 0.608893 0.889058 H\n0.860852 0.542823 0.507365 H\n0.736054 0.114844 0.209176 H\n0.236054 0.385157 0.209176 H\n0.360852 0.957177 0.507365 H\n0.482222 0.396118 0.221435 O\n0.293902 0.662715 0.705962 O\n0.707435 0.313347 0.245096 O\n0.065967 0.256128 0.789042 O\n0.926519 0.777751 0.279778 O\n0.426519 0.722249 0.279778 O\n0.565967 0.243872 0.789042 O\n0.982222 0.103883 0.221435 O\n0.022899 0.918900 0.723359 O\n0.522899 0.581100 0.723359 O\n0.845528 0.166914 0.678851 O\n0.237747 0.042902 0.744236 O\n0.657407 0.644797 0.182487 O\n0.345528 0.333086 0.678851 O\n0.429184 0.026658 0.517642 O\n0.540747 0.939588 0.994538 O\n0.040747 0.560412 0.994538 O\n0.929184 0.473342 0.517642 O\n0.793902 0.837285 0.705962 O\n0.761281 0.996236 0.216429 O\n0.261281 0.503764 0.216429 O\n0.737747 0.457098 0.744237 O\n0.157407 0.855203 0.182487 O\n0.207435 0.186654 0.245096 O\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Te",
"H",
"O"
],
"chemical_system": "H-O-Te",
"density": 5.025112855242695,
"density_atomic": 0.08567634443404656,
"volume": 466.8733273370679,
"volume_molar": 7.028942235783448,
"formula_full": "Te8 H8 O24",
"formula_reduced": "TeHO3",
"formula_anonymous": "ABC3",
"energy_above_hull": 2.083543653333333,
"spacegroup": 7
},
{
"id": "jvasp-29806",
"created_at": "2022-09-04T14:37:30.990553Z",
"updated_at": "2022-09-04T14:37:30.990572Z",
"structure_string": "Te8 H8 O24\n1.0\n12.039884 0.000000 -0.000207\n0.000000 8.130555 0.000000\n0.000102 0.000000 4.770086\nTe H O\n8 8 24\ndirect\n0.612337 0.465580 -0.016651 Te\n0.387817 0.534432 0.483353 Te\n0.887816 0.965567 0.483353 Te\n0.112337 0.034420 -0.016651 Te\n0.939548 0.358974 0.848891 Te\n0.060606 0.641014 0.348891 Te\n0.560606 0.858985 0.348891 Te\n0.439548 0.141026 0.848891 Te\n0.226140 0.113276 0.396288 H\n0.774003 0.886722 0.896285 H\n0.726140 0.386724 0.396288 H\n0.274003 0.613277 0.896286 H\n0.745847 0.117854 0.198206 H\n0.245847 0.382145 0.198206 H\n0.754310 0.617854 0.698199 H\n0.254310 0.882145 0.698199 H\n0.483423 0.405427 0.221047 O\n0.287164 0.668692 0.711566 O\n0.712984 0.331314 0.211564 O\n0.079228 0.235503 0.779663 O\n0.920922 0.764482 0.279671 O\n0.420923 0.735518 0.279671 O\n0.579228 0.264497 0.779663 O\n0.983422 0.094573 0.221047 O\n0.016730 0.905413 0.721050 O\n0.516730 0.594586 0.721050 O\n0.849480 0.160924 0.676250 O\n0.237237 0.002916 0.717623 O\n0.650674 0.660935 0.176242 O\n0.349480 0.339075 0.676250 O\n0.453097 0.050500 0.482520 O\n0.547059 0.949516 0.982521 O\n0.047059 0.550483 0.982521 O\n0.953097 0.449500 0.482520 O\n0.787164 0.831307 0.711566 O\n0.762918 0.997082 0.217629 O\n0.262918 0.502917 0.217629 O\n0.737237 0.497084 0.717623 O\n0.150674 0.839064 0.176242 O\n0.212984 0.168686 0.211564 O\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Te",
"H",
"O"
],
"chemical_system": "H-O-Te",
"density": 5.024307125670982,
"density_atomic": 0.08566260703823171,
"volume": 466.94819808773474,
"volume_molar": 7.0300694412817535,
"formula_full": "Te8 H8 O24",
"formula_reduced": "TeHO3",
"formula_anonymous": "ABC3",
"energy_above_hull": 2.078873653333333,
"spacegroup": 33
},
{
"id": "jvasp-85238",
"created_at": "2022-09-04T14:37:19.227285Z",
"updated_at": "2022-09-04T14:37:19.227304Z",
"structure_string": "Er10 Ni2 Pb6\n1.0\n9.027811 0.000000 -0.000000\n-4.513906 7.818313 0.000000\n-0.000000 0.000000 6.616022\nEr Ni Pb\n10 2 6\ndirect\n-0.000001 0.761714 0.750000 Er\n0.666667 0.333333 0.000000 Er\n0.238286 0.238286 0.750000 Er\n0.761713 0.761714 0.250000 Er\n0.666667 0.333333 0.500000 Er\n0.333332 0.666667 0.000000 Er\n0.333332 0.666667 0.500000 Er\n0.761714 0.000000 0.750000 Er\n0.238286 0.000000 0.250000 Er\n-0.000000 0.238286 0.250000 Er\n0.000000 0.000000 0.000000 Ni\n0.000000 0.000000 0.500000 Ni\n0.399418 0.000000 0.750000 Pb\n0.399418 0.399418 0.250000 Pb\n-0.000000 0.399418 0.750000 Pb\n-0.000000 0.600581 0.250000 Pb\n0.600581 0.000000 0.250000 Pb\n0.600581 0.600581 0.750000 Pb\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Er",
"Ni",
"Pb"
],
"chemical_system": "Er-Ni-Pb",
"density": 10.78584986557203,
"density_atomic": 0.03854606531095298,
"volume": 466.97373272195557,
"volume_molar": 15.623230831523525,
"formula_full": "Er10 Ni2 Pb6",
"formula_reduced": "Er5NiPb3",
"formula_anonymous": "AB3C5",
"energy_above_hull": 1.070702762222222,
"spacegroup": 193
},
{
"id": "jvasp-50061",
"created_at": "2022-09-04T14:36:57.276344Z",
"updated_at": "2022-09-04T14:36:57.276361Z",
"structure_string": "Sm8 Se8 O4\n1.0\n4.003201 0.000000 0.000000\n-0.000000 7.142835 0.000000\n0.000000 0.000000 16.331265\nSm Se O\n8 8 4\ndirect\n0.250000 0.699541 0.038696 Sm\n0.250000 0.259553 0.162498 Sm\n0.750000 0.759553 0.337502 Sm\n0.750000 0.199541 0.461304 Sm\n0.250000 0.800460 0.538696 Sm\n0.250000 0.240447 0.662498 Sm\n0.750000 0.740448 0.837502 Sm\n0.750000 0.300459 0.961304 Sm\n0.250000 0.989823 0.900209 Se\n0.250000 0.447233 0.820683 Se\n0.750000 0.947233 0.679317 Se\n0.750000 0.489823 0.599792 Se\n0.750000 0.552768 0.179317 Se\n0.250000 0.052767 0.320683 Se\n0.750000 0.010178 0.099792 Se\n0.250000 0.510178 0.400208 Se\n0.250000 0.128507 0.530534 O\n0.250000 0.371493 0.030534 O\n0.750000 0.871493 0.469466 O\n0.750000 0.628508 0.969466 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Sm",
"Se",
"O"
],
"chemical_system": "O-Se-Sm",
"density": 6.7511076741249285,
"density_atomic": 0.04282843008139065,
"volume": 466.97952649658725,
"volume_molar": 14.061082203002991,
"formula_full": "Sm8 Se8 O4",
"formula_reduced": "Sm2Se2O",
"formula_anonymous": "AB2C2",
"energy_above_hull": 1.2379395966666664,
"spacegroup": 62
},
{
"id": "jvasp-10019",
"created_at": "2022-09-04T14:38:32.971429Z",
"updated_at": "2022-09-04T14:38:32.971456Z",
"structure_string": "Sr2 Ga4 Te8\n1.0\n6.763201 0.001376 0.000000\n-3.357263 5.871088 0.000000\n0.000000 0.000000 11.762222\nSr Ga Te\n2 4 8\ndirect\n0.500000 0.500001 0.250000 Sr\n0.500000 0.500001 0.750000 Sr\n0.242273 0.760564 0.500000 Ga\n0.757728 0.239437 0.500000 Ga\n0.239437 0.757728 0.000000 Ga\n0.760564 0.242273 0.000000 Ga\n0.661873 0.810530 0.000000 Te\n0.338127 0.189471 0.000000 Te\n0.810530 0.661874 0.500000 Te\n0.189471 0.338127 0.500000 Te\n0.500000 0.000000 0.676030 Te\n0.000000 0.500000 0.823970 Te\n0.500000 0.000000 0.323970 Te\n0.000000 0.500000 0.176030 Te\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Sr",
"Ga",
"Te"
],
"chemical_system": "Ga-Sr-Te",
"density": 5.24336771465523,
"density_atomic": 0.02997210571267528,
"volume": 467.1009816330444,
"volume_molar": 20.092484718059772,
"formula_full": "Sr2 Ga4 Te8",
"formula_reduced": "Sr(GaTe2)2",
"formula_anonymous": "AB2C4",
"energy_above_hull": 0.2512302895238095,
"spacegroup": 66
},
{
"id": "jvasp-21561",
"created_at": "2022-09-04T14:38:35.469234Z",
"updated_at": "2022-09-04T14:38:35.469264Z",
"structure_string": "Nb8 Cr2 S16\n1.0\n3.351594 -5.805132 0.000000\n3.351594 5.805132 -0.000000\n0.000000 0.000000 12.005228\nNb Cr S\n8 2 16\ndirect\n0.506450 0.012901 0.750000 Nb\n0.493549 0.506450 0.250000 Nb\n0.012901 0.506450 0.250000 Nb\n0.987098 0.493548 0.750000 Nb\n0.506450 0.493549 0.750000 Nb\n0.493548 0.987098 0.250000 Nb\n0.000000 0.000000 0.750000 Nb\n0.000000 0.000000 0.250000 Nb\n0.000000 0.000000 0.000000 Cr\n0.000000 0.000000 0.500000 Cr\n0.333332 0.666666 0.385001 S\n0.666666 0.333332 0.885001 S\n0.666666 0.333332 0.615000 S\n0.333332 0.666666 0.115000 S\n0.667014 0.833506 0.881543 S\n0.332985 0.166493 0.381543 S\n0.833506 0.166492 0.381543 S\n0.332985 0.166493 0.118457 S\n0.166492 0.833506 0.618457 S\n0.166493 0.332985 0.881543 S\n0.667014 0.833506 0.618457 S\n0.833506 0.667014 0.381543 S\n0.833506 0.667014 0.118457 S\n0.833506 0.166492 0.118457 S\n0.166493 0.332985 0.618457 S\n0.166492 0.833506 0.881543 S\n",
"nsites": 26,
"nelements": 3,
"elements": [
"Nb",
"Cr",
"S"
],
"chemical_system": "Cr-Nb-S",
"density": 4.835201003830979,
"density_atomic": 0.05565567267510248,
"volume": 467.1581305247808,
"volume_molar": 10.820353919994936,
"formula_full": "Nb8 Cr2 S16",
"formula_reduced": "Nb4CrS8",
"formula_anonymous": "AB4C8",
"energy_above_hull": 3.870525,
"spacegroup": 194
}
]
}