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{
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{
"id": "jvasp-48174",
"created_at": "2022-09-04T14:36:18.277631Z",
"updated_at": "2022-09-04T14:36:18.277655Z",
"structure_string": "Li4 Mn8 O4 F12\n1.0\n-3.052573 6.360333 4.401614\n3.052573 -6.360333 4.401614\n6.104457 -0.000352 0.000000\nLi Mn O F\n4 8 4 12\ndirect\n0.755417 0.532716 0.111345 Li\n0.032716 0.255418 0.388655 Li\n0.984599 0.744757 0.619928 Li\n0.244757 0.484599 0.880073 Li\n0.983776 0.985424 0.999187 Mn\n0.380663 0.116717 0.389189 Mn\n0.616717 0.880663 0.110811 Mn\n0.216269 0.716269 0.250000 Mn\n0.485425 0.483776 0.500814 Mn\n0.786559 0.286559 0.750001 Mn\n0.380674 0.116706 0.874771 Mn\n0.616706 0.880673 0.625230 Mn\n0.460201 0.960201 0.250000 O\n0.545047 0.045047 0.750001 O\n0.281703 0.239193 0.521249 O\n0.739193 0.781703 0.978752 O\n0.889035 0.135809 0.124154 F\n0.988971 0.488971 0.250000 F\n0.635809 0.389035 0.375846 F\n0.367056 0.615476 0.130241 F\n0.889006 0.135837 0.629051 F\n0.728285 0.741604 0.493356 F\n0.115476 0.867055 0.369759 F\n0.367076 0.615427 0.621354 F\n0.635837 0.389006 0.870950 F\n0.015983 0.515983 0.750000 F\n0.241604 0.228286 0.006644 F\n0.115428 0.867075 0.878647 F\n",
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{
"id": "jvasp-46728",
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"structure_string": "Li4 Mn3 Sb1 P4 O16\n1.0\n0.000000 4.741148 0.112594\n6.192952 0.000000 0.000000\n0.000000 -0.521391 -11.058572\nLi Mn Sb P O\n4 3 1 4 16\ndirect\n0.018137 0.256619 0.987636 Li\n0.018137 0.743380 0.987636 Li\n0.463791 0.759581 0.519720 Li\n0.463791 0.240419 0.519720 Li\n0.015566 0.000000 0.724391 Mn\n0.527797 0.000000 0.191286 Mn\n0.524086 0.500000 0.788514 Mn\n0.968914 0.500000 0.289736 Sb\n0.902980 0.000000 0.426285 P\n0.599700 0.000000 0.901783 P\n0.443454 0.500000 0.069954 P\n0.051025 0.500000 0.608986 P\n0.772539 0.806439 0.348666 O\n0.727506 0.500000 0.607239 O\n0.765254 0.500000 0.059256 O\n0.720933 0.198971 0.834595 O\n0.720933 0.801028 0.834595 O\n0.748924 0.000000 0.032050 O\n0.283331 0.500000 0.941210 O\n0.194148 0.299565 0.672991 O\n0.337444 0.291527 0.133344 O\n0.276385 0.000000 0.898396 O\n0.223947 0.000000 0.438321 O\n0.194148 0.700434 0.672991 O\n0.772539 0.193561 0.348666 O\n0.158836 0.500000 0.478391 O\n0.337444 0.708473 0.133344 O\n0.768314 0.000000 0.550306 O\n",
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"density_atomic": 0.0863305088818491,
"volume": 324.3349351539265,
"volume_molar": 6.9756808317229195,
"formula_full": "Li4 Mn3 Sb1 P4 O16",
"formula_reduced": "Li4Mn3Sb(PO4)4",
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"spacegroup": 6
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{
"id": "jvasp-91378",
"created_at": "2022-09-04T14:36:17.472920Z",
"updated_at": "2022-09-04T14:36:17.472954Z",
"structure_string": "Ca4 Lu8 O16\n1.0\n3.282141 0.000000 0.000000\n-0.000000 9.683489 0.000000\n0.000000 0.000000 11.528976\nCa Lu O\n4 8 16\ndirect\n0.750000 0.753987 0.350692 Ca\n0.250000 0.246013 0.649309 Ca\n0.750000 0.253987 0.149308 Ca\n0.250000 0.746013 0.850692 Ca\n0.250000 0.077650 0.887155 Lu\n0.750000 0.922350 0.112846 Lu\n0.750000 0.422350 0.387155 Lu\n0.250000 0.577650 0.612846 Lu\n0.750000 0.922801 0.610313 Lu\n0.250000 0.577199 0.110313 Lu\n0.750000 0.422801 0.889687 Lu\n0.250000 0.077199 0.389687 Lu\n0.750000 0.510572 0.214568 O\n0.250000 0.577886 0.420457 O\n0.750000 0.422114 0.579544 O\n0.250000 0.989428 0.714568 O\n0.750000 0.010572 0.285432 O\n0.250000 0.489428 0.785432 O\n0.250000 0.369524 0.021057 O\n0.250000 0.787166 0.180526 O\n0.250000 0.869524 0.478943 O\n0.750000 0.130476 0.521057 O\n0.250000 0.287166 0.319474 O\n0.750000 0.712834 0.680526 O\n0.750000 0.922114 0.920457 O\n0.750000 0.212834 0.819474 O\n0.750000 0.630476 0.978943 O\n0.250000 0.077886 0.079544 O\n",
"nsites": 28,
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"formula_full": "Ca4 Lu8 O16",
"formula_reduced": "CaLu2O4",
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"spacegroup": 62
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{
"id": "jvasp-97823",
"created_at": "2022-09-04T14:36:15.042041Z",
"updated_at": "2022-09-04T14:36:15.042059Z",
"structure_string": "Sr4 Y8 S16\n1.0\n3.984472 0.000000 0.000000\n0.000000 11.983402 0.000000\n0.000000 0.000000 14.328306\nSr Y S\n4 8 16\ndirect\n0.750000 0.742436 0.837883 Sr\n0.250000 0.257563 0.162117 Sr\n0.750000 0.242436 0.662117 Sr\n0.250000 0.757563 0.337883 Sr\n0.750000 0.580822 0.100655 Y\n0.750000 0.080822 0.399345 Y\n0.250000 0.919178 0.600655 Y\n0.750000 0.068406 0.890145 Y\n0.250000 0.931594 0.109855 Y\n0.750000 0.568406 0.609855 Y\n0.250000 0.431594 0.390145 Y\n0.250000 0.419178 0.899346 Y\n0.250000 0.522257 0.216053 S\n0.750000 0.477743 0.783948 S\n0.250000 0.631116 0.973030 S\n0.250000 0.913672 0.921143 S\n0.750000 0.086328 0.078857 S\n0.250000 0.413672 0.578858 S\n0.750000 0.586328 0.421143 S\n0.250000 0.207705 0.825030 S\n0.750000 0.792295 0.174970 S\n0.250000 0.707705 0.674970 S\n0.750000 0.292295 0.325030 S\n0.750000 0.868884 0.473030 S\n0.250000 0.131116 0.526971 S\n0.750000 0.368884 0.026971 S\n0.750000 0.977743 0.716053 S\n0.250000 0.022257 0.283947 S\n",
"nsites": 28,
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"elements": [
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"chemical_system": "S-Sr-Y",
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"density_atomic": 0.04092722279214281,
"volume": 684.1412167691825,
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"formula_full": "Sr4 Y8 S16",
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"formula_anonymous": "AB2C4",
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"spacegroup": 62
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{
"id": "jvasp-96923",
"created_at": "2022-09-04T14:36:13.077885Z",
"updated_at": "2022-09-04T14:36:13.077909Z",
"structure_string": "Rb8 Mn4 O16\n1.0\n6.016144 -0.000000 0.000000\n0.000000 7.988886 0.000000\n0.000000 0.000000 10.644667\nRb Mn O\n8 4 16\ndirect\n0.250000 0.482711 0.694164 Rb\n0.250000 0.982711 0.805836 Rb\n0.749999 0.017289 0.194164 Rb\n0.749999 0.517290 0.305836 Rb\n0.749999 0.834332 0.591135 Rb\n0.250000 0.165669 0.408865 Rb\n0.749999 0.334331 0.908865 Rb\n0.250000 0.665669 0.091135 Rb\n0.749999 0.764766 0.920735 Mn\n0.749999 0.264766 0.579265 Mn\n0.250000 0.235235 0.079265 Mn\n0.250000 0.735235 0.420735 Mn\n0.975000 0.688596 0.850803 O\n0.524999 0.688596 0.850803 O\n0.025000 0.311405 0.149197 O\n0.025000 0.811405 0.350803 O\n0.524999 0.188596 0.649198 O\n0.475000 0.311405 0.149197 O\n0.250000 0.528045 0.412169 O\n0.250000 0.798074 0.569849 O\n0.250000 0.028045 0.087831 O\n0.749999 0.971956 0.912170 O\n0.250000 0.298074 0.930151 O\n0.749999 0.701927 0.069849 O\n0.475000 0.811405 0.350803 O\n0.749999 0.201927 0.430151 O\n0.749999 0.471956 0.587831 O\n0.975000 0.188596 0.649198 O\n",
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],
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"volume": 511.607057144996,
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"formula_full": "Rb8 Mn4 O16",
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{
"id": "jvasp-42253",
"created_at": "2022-09-04T14:36:07.733604Z",
"updated_at": "2022-09-04T14:36:07.733619Z",
"structure_string": "Li4 V6 Te2 O16\n1.0\n2.929507 -5.074054 -0.000000\n2.929507 5.074054 -0.000000\n-0.000000 -0.000000 10.205234\nLi V Te O\n4 6 2 16\ndirect\n0.666667 0.333334 0.898842 Li\n0.000000 0.000000 0.990321 Li\n0.000000 0.000000 0.490321 Li\n0.333334 0.666667 0.398842 Li\n0.176856 0.353714 0.719171 V\n0.646288 0.823143 0.719171 V\n0.176858 0.823144 0.719171 V\n0.823143 0.646288 0.219171 V\n0.823144 0.176858 0.219171 V\n0.353714 0.176856 0.219171 V\n0.666667 0.333334 0.505400 Te\n0.333334 0.666667 0.005400 Te\n0.681807 0.840905 0.102140 O\n0.159100 0.318195 0.102140 O\n0.333334 0.666667 0.602296 O\n0.490373 0.980749 0.828876 O\n0.490377 0.509628 0.828876 O\n0.318195 0.159100 0.602140 O\n0.509628 0.490377 0.328876 O\n0.980749 0.490373 0.328876 O\n0.840905 0.681807 0.602140 O\n0.000000 0.000000 0.806452 O\n0.000000 0.000000 0.306452 O\n0.666667 0.333334 0.102296 O\n0.019252 0.509624 0.828876 O\n0.840901 0.159097 0.602140 O\n0.509624 0.019252 0.328876 O\n0.159097 0.840901 0.102140 O\n",
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"formula_full": "Li4 V6 Te2 O16",
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{
"id": "jvasp-97848",
"created_at": "2022-09-04T14:36:10.360723Z",
"updated_at": "2022-09-04T14:36:10.360743Z",
"structure_string": "Ti12 Ni12 O4\n1.0\n6.739523 0.000000 3.891065\n2.246508 6.354083 3.891065\n-0.000000 -0.000000 7.782132\nTi Ni O\n12 12 4\ndirect\n0.930593 0.930592 0.319409 Ti\n0.069408 0.680592 0.680593 Ti\n0.319408 0.930592 0.930593 Ti\n0.680592 0.069407 0.680593 Ti\n0.680593 0.680592 0.069408 Ti\n0.069407 0.069407 0.680593 Ti\n0.069408 0.680592 0.069408 Ti\n0.319408 0.930592 0.319408 Ti\n0.930592 0.319407 0.930593 Ti\n0.930592 0.319407 0.319408 Ti\n0.319407 0.319407 0.930593 Ti\n0.680592 0.069407 0.069408 Ti\n0.500000 0.500000 0.500001 Ni\n0.711084 0.711084 0.366750 Ni\n0.711084 0.366749 0.711085 Ni\n0.366749 0.711084 0.711084 Ni\n0.288916 0.633250 0.288917 Ni\n0.633251 0.288916 0.288917 Ni\n0.288916 0.288916 0.633251 Ni\n0.711084 0.711084 0.711085 Ni\n0.500000 0.000000 0.500000 Ni\n0.000000 0.500000 0.500000 Ni\n0.500000 0.500000 0.000001 Ni\n0.288916 0.288916 0.288916 Ni\n0.500000 -0.000000 0.000000 O\n0.000000 0.000000 0.000000 O\n0.000000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n",
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{
"id": "jvasp-43294",
"created_at": "2022-09-04T14:36:09.989062Z",
"updated_at": "2022-09-04T14:36:09.989088Z",
"structure_string": "Li4 Ti6 Ni2 O16\n1.0\n2.954043 -5.116553 0.000000\n2.954043 5.116553 0.000000\n-0.000000 0.000000 9.568601\nLi Ti Ni O\n4 6 2 16\ndirect\n0.333333 0.666666 0.107867 Li\n0.000000 0.000000 0.001109 Li\n0.000000 0.000000 0.501109 Li\n0.666666 0.333333 0.607866 Li\n0.337062 0.168530 0.285409 Ti\n0.831469 0.662937 0.285409 Ti\n0.831469 0.168530 0.285409 Ti\n0.662937 0.831469 0.785409 Ti\n0.168530 0.831469 0.785409 Ti\n0.168530 0.337062 0.785409 Ti\n0.333333 0.666666 0.512152 Ni\n0.666666 0.333333 0.012152 Ni\n0.840138 0.680278 0.894977 O\n0.319721 0.159860 0.894977 O\n0.666666 0.333333 0.397434 O\n0.964612 0.482305 0.167421 O\n0.517694 0.482305 0.167421 O\n0.159860 0.319721 0.394977 O\n0.482305 0.517694 0.667421 O\n0.482305 0.964612 0.667421 O\n0.680278 0.840138 0.394977 O\n0.000000 0.000000 0.184071 O\n0.000000 0.000000 0.684071 O\n0.333333 0.666666 0.897434 O\n0.517694 0.035387 0.167421 O\n0.159860 0.840139 0.394977 O\n0.035387 0.517694 0.667421 O\n0.840139 0.159860 0.894977 O\n",
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"formula_full": "Li4 Ti6 Ni2 O16",
"formula_reduced": "Li2Ti3NiO8",
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{
"id": "jvasp-97012",
"created_at": "2022-09-04T14:36:20.256333Z",
"updated_at": "2022-09-04T14:36:20.256360Z",
"structure_string": "K2 Sc2 As4 H4 O16\n1.0\n3.927921 5.349936 -1.401855\n-3.927921 5.349936 1.401855\n-0.018249 0.000000 9.248341\nK Sc As H O\n2 2 4 4 16\ndirect\n0.000000 0.500000 0.500000 K\n0.500000 0.000000 -0.000000 K\n0.861017 0.861017 0.750000 Sc\n0.138984 0.138984 0.250000 Sc\n0.872104 0.321440 0.860102 As\n0.321440 0.872105 0.639898 As\n0.127896 0.678560 0.139898 As\n0.678560 0.127896 0.360102 As\n0.665322 0.308420 0.544713 H\n0.308420 0.665322 0.955286 H\n0.334679 0.691581 0.455286 H\n0.691581 0.334679 0.044714 H\n0.382300 0.645638 0.571716 O\n0.645638 0.382300 0.928283 O\n0.818663 0.912889 0.511169 O\n0.912888 0.818663 0.988831 O\n0.181338 0.087112 0.488831 O\n0.087112 0.181338 0.011169 O\n0.810175 0.182337 0.225139 O\n0.543263 0.915222 0.733574 O\n0.189826 0.817664 0.774861 O\n0.817664 0.189826 0.725139 O\n0.456737 0.084779 0.266426 O\n0.084779 0.456737 0.233574 O\n0.354362 0.617701 0.071716 O\n0.915222 0.543263 0.766426 O\n0.182337 0.810175 0.274861 O\n0.617701 0.354362 0.428284 O\n",
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{
"id": "jvasp-98613",
"created_at": "2022-09-04T14:36:12.326818Z",
"updated_at": "2022-09-04T14:36:12.326838Z",
"structure_string": "Rb6 V4 Br18\n1.0\n7.357935 -0.000000 -0.000000\n-3.678968 6.372159 0.000000\n0.000000 0.000000 18.323450\nRb V Br\n6 4 18\ndirect\n0.666667 0.333333 0.572531 Rb\n0.333333 0.666667 0.072531 Rb\n0.333333 0.666667 0.427469 Rb\n0.666667 0.333333 0.927469 Rb\n0.000000 0.000000 0.250000 Rb\n0.000000 0.000000 0.750000 Rb\n0.666667 0.333333 0.161329 V\n0.333333 0.666667 0.838671 V\n0.333333 0.666667 0.661329 V\n0.666667 0.333333 0.338671 V\n0.169837 0.339675 0.587908 Br\n0.990814 0.495407 0.250000 Br\n0.339675 0.169837 0.087908 Br\n0.169837 0.830163 0.912092 Br\n0.495407 0.504594 0.750000 Br\n0.504594 0.495407 0.250000 Br\n0.495407 0.990813 0.750000 Br\n0.830163 0.660325 0.087908 Br\n0.830163 0.169837 0.412092 Br\n0.009187 0.504594 0.750000 Br\n0.169837 0.339675 0.912092 Br\n0.339675 0.169837 0.412092 Br\n0.504594 0.009187 0.250000 Br\n0.660325 0.830163 0.587908 Br\n0.169837 0.830163 0.587908 Br\n0.830163 0.660325 0.412092 Br\n0.660325 0.830163 0.912092 Br\n0.830163 0.169837 0.087908 Br\n",
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{
"id": "jvasp-62389",
"created_at": "2022-09-04T14:36:15.592850Z",
"updated_at": "2022-09-04T14:36:15.592876Z",
"structure_string": "Hf18 As2 W8\n1.0\n4.339673 -7.516535 -0.000000\n4.339673 7.516535 -0.000000\n0.000000 -0.000000 8.675505\nHf As W\n18 2 8\ndirect\n0.390561 0.195280 0.045300 Hf\n0.540476 0.080953 0.750000 Hf\n0.540476 0.459523 0.750000 Hf\n0.919046 0.459523 0.750000 Hf\n0.459523 0.919046 0.250000 Hf\n0.080953 0.540476 0.250000 Hf\n0.804719 0.609438 0.454700 Hf\n0.390561 0.195280 0.454700 Hf\n0.804719 0.195280 0.454700 Hf\n0.459523 0.540476 0.250000 Hf\n0.609438 0.804719 0.954699 Hf\n0.195280 0.804719 0.954699 Hf\n0.195280 0.390561 0.545300 Hf\n0.195280 0.804719 0.545300 Hf\n0.609438 0.804719 0.545300 Hf\n0.804719 0.609438 0.045300 Hf\n0.804719 0.195280 0.045300 Hf\n0.195280 0.390561 0.954699 Hf\n0.333333 0.666667 0.750000 As\n0.666667 0.333333 0.250000 As\n0.779467 0.889733 0.250000 W\n0.110266 0.889733 0.250000 W\n0.110266 0.220533 0.250000 W\n0.220533 0.110266 0.750000 W\n0.889733 0.110266 0.750000 W\n0.889733 0.779467 0.750000 W\n0.000000 0.000000 0.000000 W\n0.000000 0.000000 0.500000 W\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Hf",
"As",
"W"
],
"chemical_system": "As-Hf-W",
"density": 14.180804685202625,
"density_atomic": 0.04947189898264948,
"volume": 565.9778697765373,
"volume_molar": 12.172851424425922,
"formula_full": "Hf18 As2 W8",
"formula_reduced": "Hf9AsW4",
"formula_anonymous": "AB4C9",
"energy_above_hull": 7.329911339285714,
"spacegroup": 194
},
{
"id": "jvasp-97515",
"created_at": "2022-09-04T14:36:12.475798Z",
"updated_at": "2022-09-04T14:36:12.475833Z",
"structure_string": "Tm4 Cu12 Te12\n1.0\n6.907713 0.000000 0.000000\n0.000000 7.587106 0.000000\n0.000000 0.000000 12.792779\nTm Cu Te\n4 12 12\ndirect\n0.243295 0.750007 0.161622 Tm\n0.743294 0.249993 0.338378 Tm\n0.743294 0.249993 0.661622 Tm\n0.243295 0.750007 0.838378 Tm\n0.622202 0.618630 0.674686 Cu\n0.864499 0.881405 0.674678 Cu\n0.122203 0.381371 0.174686 Cu\n0.864499 0.881405 0.325323 Cu\n0.622202 0.618630 0.325314 Cu\n0.364499 0.118596 0.825323 Cu\n0.868945 0.876300 0.000000 Cu\n0.117925 0.376441 0.500000 Cu\n0.122203 0.381371 0.825314 Cu\n0.617925 0.623560 0.000000 Cu\n0.364499 0.118596 0.174677 Cu\n0.368945 0.123701 0.500000 Cu\n0.011869 0.566411 0.662452 Te\n0.487770 0.950298 0.000000 Te\n0.474749 0.933571 0.337570 Te\n-0.001069 0.549571 0.000000 Te\n0.498931 0.450430 0.500000 Te\n0.974748 0.066430 0.837571 Te\n0.987770 0.049703 0.500000 Te\n0.011869 0.566411 0.337549 Te\n0.974748 0.066430 0.162430 Te\n0.511868 0.433589 0.837549 Te\n0.511868 0.433589 0.162452 Te\n0.474749 0.933571 0.662430 Te\n",
"nsites": 28,
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"elements": [
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"Cu",
"Te"
],
"chemical_system": "Cu-Te-Tm",
"density": 7.354539089306971,
"density_atomic": 0.04176213539192711,
"volume": 670.463800215843,
"volume_molar": 14.420097783515446,
"formula_full": "Tm4 Cu12 Te12",
"formula_reduced": "Tm(CuTe)3",
"formula_anonymous": "AB3C3",
"energy_above_hull": 0.3830641285714286,
"spacegroup": 58
}
]
}