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=energy_per_atom&page=10405",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=energy_per_atom&page=10403",
"results": [
{
"id": "mp-530331",
"created_at": "2022-09-04T14:47:25.702097Z",
"structure_string": "Al36 Sn6 Te60\n1.0\n14.709771 -0.000000 0.000000\n-7.354885 12.739035 0.000000\n0.000000 0.000000 18.187054\nAl Sn Te\n36 6 60\ndirect\n0.990600 0.917683 0.919397 Al\n0.072919 0.082317 0.747270 Al\n0.009400 0.927081 0.413937 Al\n0.082317 0.072919 0.252730 Al\n0.141415 0.922588 0.596673 Al\n0.257953 0.810792 0.074113 Al\n0.116841 0.523370 0.933252 Al\n0.255992 0.677971 0.250262 Al\n0.254862 0.658948 0.748137 Al\n0.406529 0.883159 0.599919 Al\n0.189208 0.447161 0.407446 Al\n0.077412 0.218827 0.930006 Al\n0.404086 0.745138 0.414803 Al\n0.322029 0.578021 0.583596 Al\n0.341052 0.595914 0.081470 Al\n0.421979 0.744008 0.916929 Al\n0.218827 0.077412 0.069994 Al\n0.476630 0.593471 0.266585 Al\n0.552839 0.742047 0.740780 Al\n0.447161 0.189208 0.592554 Al\n0.781173 0.858585 0.263339 Al\n0.593471 0.476630 0.733415 Al\n0.578021 0.322029 0.416404 Al\n0.595914 0.341052 0.918530 Al\n0.523370 0.116841 0.066748 Al\n0.742047 0.552839 0.259220 Al\n0.858585 0.781173 0.736661 Al\n0.658948 0.254862 0.251863 Al\n0.744008 0.421979 0.083071 Al\n0.745138 0.404086 0.585197 Al\n0.677971 0.255992 0.749738 Al\n0.883159 0.406529 0.400081 Al\n0.810792 0.257953 0.925887 Al\n0.922588 0.141415 0.403327 Al\n0.927081 0.009400 0.586063 Al\n0.917683 0.990600 0.080603 Al\n0.087875 0.741268 0.842773 Sn\n0.258732 0.346607 0.176106 Sn\n0.653393 0.912125 0.509440 Sn\n0.346607 0.258732 0.823894 Sn\n0.912125 0.653393 0.490560 Sn\n0.741268 0.087875 0.157227 Sn\n0.156610 0.000000 0.833333 Te\n0.033968 0.898871 0.061053 Te\n0.249264 0.249264 -0.000000 Te\n0.000000 0.750736 0.666667 Te\n0.146005 0.872314 0.457875 Te\n0.086314 0.664183 0.003929 Te\n0.063316 0.523397 0.794114 Te\n0.214220 0.822654 0.210758 Te\n0.331301 0.999336 0.005680 Te\n0.000664 0.331965 0.339013 Te\n0.196929 0.632159 0.392834 Te\n0.231914 0.697614 0.606332 Te\n0.172667 0.511826 0.164134 Te\n1.000000 0.156610 0.166667 Te\n0.339159 0.827333 0.830801 Te\n0.177346 0.391565 0.544092 Te\n0.460081 0.936684 0.460781 Te\n0.127686 0.273691 0.791208 Te\n0.435230 0.803071 0.059501 Te\n0.101129 0.135098 0.394385 Te\n0.302386 0.534300 0.939665 Te\n0.465700 0.768086 0.272998 Te\n0.135098 0.101129 0.605614 Te\n0.367841 0.564770 0.726168 Te\n0.577869 0.913686 0.670596 Te\n0.335817 0.422131 0.337262 Te\n0.488174 0.660841 0.497468 Te\n0.476603 0.539919 0.127447 Te\n0.273691 0.127686 0.208792 Te\n0.608435 0.785780 0.877425 Te\n0.422131 0.335817 0.662738 Te\n0.726309 0.853995 0.124541 Te\n0.539919 0.476603 0.872553 Te\n0.391565 0.177346 0.455908 Te\n0.331965 0.000664 0.660987 Te\n0.668035 0.668699 0.672347 Te\n0.668699 0.668035 0.327653 Te\n0.564770 0.367841 0.273832 Te\n0.864902 0.966032 0.727719 Te\n0.534300 0.302386 0.060336 Te\n0.660841 0.488174 0.502532 Te\n0.511826 0.172667 0.835866 Te\n0.785780 0.608435 0.122575 Te\n0.523397 0.063316 0.205886 Te\n0.853995 0.726309 0.875459 Te\n0.632159 0.196929 0.607166 Te\n0.966032 0.864902 0.272280 Te\n0.768086 0.465700 0.727002 Te\n0.697614 0.231914 0.393668 Te\n0.803071 0.435230 0.940499 Te\n0.664183 0.086314 0.996071 Te\n0.913686 0.577869 0.329404 Te\n0.827333 0.339159 0.169199 Te\n0.936684 0.460081 0.539219 Te\n0.822654 0.214220 0.789242 Te\n0.750736 1.000000 0.333333 Te\n0.872314 0.146005 0.542125 Te\n0.999336 0.331301 0.994320 Te\n0.898871 0.033968 0.938948 Te\n0.843390 0.843390 0.500000 Te\n",
"nsites": 102,
"nelements": 3,
"elements": [
"Al",
"Sn",
"Te"
],
"chemical_system": "Al-Sn-Te",
"density": 4.550638750992873,
"density_atomic": 0.029929218228558065,
"volume": 3408.0409057485153,
"volume_molar": 20.121276519858288,
"formula_full": "Al36 Sn6 Te60",
"formula_reduced": "Al6SnTe10",
"formula_anonymous": "AB6C10",
"energy": -418.34869156,
"energy_per_atom": -4.101457760392157,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -393.02869156,
"band_gap": 1.4355999999999995,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 5e-07,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:09.238000Z",
"spacegroup": 152
},
{
"id": "mp-1186739",
"created_at": "2022-09-04T14:39:40.475436Z",
"structure_string": "Pr1 Ag1 Au2\n1.0\n0.000000 3.565397 3.565397\n3.565397 0.000000 3.565397\n3.565397 3.565397 0.000000\nPr Ag Au\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Pr\n0.500000 0.500000 0.500000 Ag\n0.750000 0.750000 0.750000 Au\n0.250000 0.250000 0.250000 Au\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Pr",
"Ag",
"Au"
],
"chemical_system": "Ag-Au-Pr",
"density": 11.773613937908623,
"density_atomic": 0.04412719394705958,
"volume": 90.64705099533165,
"volume_molar": 13.647232514319633,
"formula_full": "Pr1 Ag1 Au2",
"formula_reduced": "PrAgAu2",
"formula_anonymous": "ABC2",
"energy": -16.40577734,
"energy_per_atom": -4.101444335,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -16.40577734,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0018355,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:40.275000Z",
"spacegroup": 225
},
{
"id": "mp-1219529",
"created_at": "2022-09-04T14:39:32.777721Z",
"structure_string": "Sb6 Cl18 O2 F8\n1.0\n7.218145 0.000000 0.000000\n-2.701105 9.795919 0.000000\n-0.736867 -0.459313 13.734536\nSb Cl O F\n6 18 2 8\ndirect\n0.199250 0.942776 0.713563 Sb\n0.800750 0.057224 0.286437 Sb\n0.188049 0.266966 0.893657 Sb\n0.811951 0.733034 0.106343 Sb\n0.400252 0.358700 0.692175 Sb\n0.599748 0.641300 0.307825 Sb\n0.496557 0.591368 0.730385 Cl\n0.503443 0.408632 0.269615 Cl\n0.295575 0.852831 0.574100 Cl\n0.704425 0.147169 0.425900 Cl\n0.066030 0.744503 0.794917 Cl\n0.933970 0.255497 0.205083 Cl\n0.322198 0.177622 0.025650 Cl\n0.677802 0.822378 0.974350 Cl\n0.259417 0.363825 0.537046 Cl\n0.740583 0.636175 0.462954 Cl\n0.703956 0.341697 0.655982 Cl\n0.296044 0.658303 0.344018 Cl\n0.861657 0.190172 0.915945 Cl\n0.138343 0.809828 0.084055 Cl\n0.907902 0.967615 0.645576 Cl\n0.092098 0.032385 0.354424 Cl\n0.242136 0.485863 0.961630 Cl\n0.757864 0.514137 0.038370 Cl\n0.155153 0.315471 0.757030 O\n0.844847 0.684529 0.242970 O\n0.326709 0.138422 0.666321 F\n0.673291 0.861578 0.333679 F\n0.158143 0.062132 0.831073 F\n0.841857 0.937868 0.168927 F\n0.445823 0.965834 0.779729 F\n0.554177 0.034166 0.220271 F\n0.471394 0.306796 0.837994 F\n0.528606 0.693204 0.162006 F\n",
"nsites": 34,
"nelements": 4,
"elements": [
"Sb",
"Cl",
"O",
"F"
],
"chemical_system": "Cl-F-O-Sb",
"density": 2.654922683859657,
"density_atomic": 0.035010163388634635,
"volume": 971.1465674289722,
"volume_molar": 17.20112155190618,
"formula_full": "Sb6 Cl18 O2 F8",
"formula_reduced": "Sb3Cl9OF4",
"formula_anonymous": "AB3C4D9",
"energy": -139.44736317000002,
"energy_per_atom": -4.101393034411765,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -123.32536317,
"band_gap": 2.2549,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0010052,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:37.992000Z",
"spacegroup": 2
},
{
"id": "mp-1178680",
"created_at": "2022-09-04T14:47:20.176447Z",
"structure_string": "Zn6 O12\n1.0\n-1.687664 3.683102 10.272516\n1.687664 -3.683102 10.272516\n1.687664 3.683102 -10.272516\nZn O\n6 12\ndirect\n0.179059 0.413232 0.765827 Zn\n0.820941 0.586768 0.234173 Zn\n0.352595 0.586768 0.765827 Zn\n0.647405 0.413232 0.234173 Zn\n0.765976 0.265976 0.500000 Zn\n0.234024 0.734024 0.500000 Zn\n0.031877 0.324654 0.707223 O\n0.968123 0.675346 0.292777 O\n0.382569 0.675346 0.707223 O\n0.617431 0.324654 0.292777 O\n0.288879 0.945966 0.342913 O\n0.711121 0.054034 0.657087 O\n0.396948 0.054034 0.342913 O\n0.603052 0.945966 0.657087 O\n0.720488 0.720488 0.000000 O\n0.279512 0.279512 0.000000 O\n0.967773 0.467773 0.500000 O\n0.032227 0.532227 0.500000 O\n",
"nsites": 18,
"nelements": 2,
"elements": [
"Zn",
"O"
],
"chemical_system": "O-Zn",
"density": 3.799771946307514,
"density_atomic": 0.07047514118316235,
"volume": 255.40920809535734,
"volume_molar": 8.545056680835408,
"formula_full": "Zn6 O12",
"formula_reduced": "ZnO2",
"formula_anonymous": "AB2",
"energy": -73.82322185000001,
"energy_per_atom": -4.101290102777778,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -71.89122185,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.0227008,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:07.415000Z",
"spacegroup": 71
},
{
"id": "mp-1111301",
"created_at": "2022-09-04T14:40:00.435156Z",
"structure_string": "Na2 Pd1 Au1 F6\n1.0\n0.000000 4.367905 4.367905\n4.367905 0.000000 4.367905\n4.367905 4.367905 0.000000\nNa Pd Au F\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Na\n0.250000 0.250000 0.250000 Na\n0.000000 0.000000 0.000000 Pd\n0.500000 0.500000 0.500000 Au\n0.760074 0.239926 0.239926 F\n0.239926 0.239926 0.760074 F\n0.239926 0.760074 0.760074 F\n0.239926 0.760074 0.239926 F\n0.760074 0.239926 0.760074 F\n0.760074 0.760074 0.239926 F\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Na",
"Pd",
"Au",
"F"
],
"chemical_system": "Au-F-Na-Pd",
"density": 4.616521200729447,
"density_atomic": 0.059999889709818344,
"volume": 166.66697302884552,
"volume_molar": 10.036919716228313,
"formula_full": "Na2 Pd1 Au1 F6",
"formula_reduced": "Na2PdAuF6",
"formula_anonymous": "ABC2D6",
"energy": -41.012734210000005,
"energy_per_atom": -4.101273421,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -38.24073421,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0110637,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:46.972000Z",
"spacegroup": 225
},
{
"id": "mp-1184738",
"created_at": "2022-09-04T14:44:19.704230Z",
"structure_string": "Ho1 Er1 In2\n1.0\n0.000000 3.731381 3.731381\n3.731381 0.000000 3.731381\n3.731381 3.731381 0.000000\nHo Er In\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Ho\n0.500000 0.500000 0.500000 Er\n0.250000 0.250000 0.250000 In\n0.750000 0.750000 0.750000 In\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Ho",
"Er",
"In"
],
"chemical_system": "Er-Ho-In",
"density": 8.978661985468719,
"density_atomic": 0.0384964966204367,
"volume": 103.90555897693073,
"volume_molar": 15.643347547638964,
"formula_full": "Ho1 Er1 In2",
"formula_reduced": "HoErIn2",
"formula_anonymous": "ABC2",
"energy": -16.40493893,
"energy_per_atom": -4.1012347325,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -16.40493893,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002263,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:41.419000Z",
"spacegroup": 225
},
{
"id": "mp-1220960",
"created_at": "2022-09-04T14:48:21.976504Z",
"structure_string": "Na1 Al6 Sb7 Te8 Cl24\n1.0\n11.960743 0.000000 0.000000\n-2.408632 12.277845 0.000000\n-4.774306 -5.831449 10.281985\nNa Al Sb Te Cl\n1 6 7 8 24\ndirect\n0.480027 0.031106 0.469850 Na\n0.117398 0.833637 0.260089 Al\n0.880567 0.163702 0.740341 Al\n0.579729 0.790040 0.881939 Al\n0.419872 0.210203 0.117892 Al\n0.467390 0.294178 0.716999 Al\n0.532120 0.705502 0.284883 Al\n0.146219 0.459937 0.245943 Sb\n0.854295 0.540726 0.753888 Sb\n0.145482 0.231122 0.408973 Sb\n0.852006 0.769860 0.589516 Sb\n0.999906 0.500447 0.500133 Sb\n0.791181 0.199136 0.135288 Sb\n0.208465 0.800141 0.863464 Sb\n0.035066 0.191571 0.139243 Te\n0.964668 0.808582 0.859857 Te\n0.897950 0.466077 0.224591 Te\n0.102277 0.533746 0.775534 Te\n0.259239 0.496607 0.508175 Te\n0.741088 0.504161 0.491657 Te\n0.889993 0.215632 0.387695 Te\n0.108778 0.784135 0.611374 Te\n0.479626 0.895096 0.811106 Cl\n0.519650 0.105276 0.190071 Cl\n0.288854 0.322726 0.705235 Cl\n0.711861 0.678421 0.295492 Cl\n0.251861 0.784437 0.385815 Cl\n0.750509 0.217633 0.614473 Cl\n0.765966 0.917971 0.058694 Cl\n0.233993 0.082116 0.941305 Cl\n0.468639 0.291553 0.544904 Cl\n0.532389 0.703663 0.454347 Cl\n0.624748 0.672858 0.740462 Cl\n0.375211 0.326657 0.259964 Cl\n0.443821 0.107745 0.686757 Cl\n0.557980 0.889839 0.306294 Cl\n0.453908 0.678375 0.917100 Cl\n0.546219 0.321311 0.082850 Cl\n0.985935 0.663143 0.077558 Cl\n0.013029 0.337129 0.920658 Cl\n0.232592 0.965894 0.232267 Cl\n0.772475 0.034672 0.774127 Cl\n0.642606 0.434813 0.888359 Cl\n0.357399 0.565979 0.111757 Cl\n0.019138 0.923400 0.354251 Cl\n0.979876 0.077045 0.644830 Cl\n",
"nsites": 46,
"nelements": 5,
"elements": [
"Na",
"Al",
"Sb",
"Te",
"Cl"
],
"chemical_system": "Al-Cl-Na-Sb-Te",
"density": 3.199015087954641,
"density_atomic": 0.030464956372330727,
"volume": 1509.931589522272,
"volume_molar": 19.767436021899268,
"formula_full": "Na1 Al6 Sb7 Te8 Cl24",
"formula_reduced": "NaAl6Sb7(TeCl3)8",
"formula_anonymous": "AB6C7D8E24",
"energy": -188.65387287,
"energy_per_atom": -4.101171149347826,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -170.54187287,
"band_gap": 1.4673,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001955,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:47.668000Z",
"spacegroup": 1
},
{
"id": "mp-1077210",
"created_at": "2022-09-04T14:43:38.786595Z",
"structure_string": "Lu2 Ga4\n1.0\n-2.110989 3.414855 4.063917\n2.110989 -3.414855 4.063917\n2.110989 3.414855 -4.063917\nLu Ga\n2 4\ndirect\n0.189213 0.439213 0.750000 Lu\n0.810787 0.560787 0.250000 Lu\n0.391284 0.839886 0.551398 Ga\n0.608716 0.160114 0.448602 Ga\n0.211513 0.160114 0.051398 Ga\n0.788487 0.839886 0.948602 Ga\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Lu",
"Ga"
],
"chemical_system": "Ga-Lu",
"density": 8.910796567773254,
"density_atomic": 0.05120214930686697,
"volume": 117.18258083348292,
"volume_molar": 11.761499939988537,
"formula_full": "Lu2 Ga4",
"formula_reduced": "LuGa2",
"formula_anonymous": "AB2",
"energy": -24.606788870000003,
"energy_per_atom": -4.1011314783333335,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -24.606788870000003,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0264475,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:18.252000Z",
"spacegroup": 74
},
{
"id": "mp-1223433",
"created_at": "2022-09-04T14:41:47.416382Z",
"structure_string": "K1 Bi1 S2\n1.0\n4.261900 0.000000 0.000000\n0.000000 4.261900 0.000000\n0.000000 0.000000 5.790006\nK Bi S\n1 1 2\ndirect\n0.000000 0.000000 0.000000 K\n0.500000 0.500000 0.500000 Bi\n0.000000 0.000000 0.500000 S\n0.500000 0.500000 0.000000 S\n",
"nsites": 4,
"nelements": 3,
"elements": [
"K",
"Bi",
"S"
],
"chemical_system": "Bi-K-S",
"density": 4.929564732891623,
"density_atomic": 0.03803421585274745,
"volume": 105.16846240464965,
"volume_molar": 15.833482102839206,
"formula_full": "K1 Bi1 S2",
"formula_reduced": "KBiS2",
"formula_anonymous": "ABC2",
"energy": -16.40413812,
"energy_per_atom": -4.10103453,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -15.39813812,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 6.7e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:28.869000Z",
"spacegroup": 123
},
{
"id": "mp-1219124",
"created_at": "2022-09-04T14:47:05.762472Z",
"structure_string": "Sr56 Ga4 As44\n1.0\n-8.315356 8.314126 -11.149565\n8.315356 -8.314126 -11.149565\n-8.315356 -8.314126 -11.149565\nSr Ga As\n56 4 44\ndirect\n0.753655 0.372172 0.533994 Sr\n0.253655 0.787649 0.618516 Sr\n0.373000 0.758108 0.025285 Sr\n0.873000 0.898285 0.385107 Sr\n0.241786 0.627077 0.475148 Sr\n0.741786 0.216934 0.385291 Sr\n0.627861 0.246216 0.966466 Sr\n0.127861 0.094327 0.618356 Sr\n0.897775 0.872923 0.885291 Sr\n0.397775 0.283066 0.975148 Sr\n0.787318 0.253784 0.118356 Sr\n0.287318 0.405673 0.466466 Sr\n0.093835 0.127828 0.118516 Sr\n0.593835 0.712351 0.033994 Sr\n0.216607 0.741892 0.885107 Sr\n0.716607 0.601715 0.525285 Sr\n0.980284 0.625495 0.901445 Sr\n0.480284 0.381729 0.645211 Sr\n0.625669 0.980621 0.400949 Sr\n0.125669 0.526618 0.354952 Sr\n0.018350 0.371661 0.099484 Sr\n0.518350 0.617834 0.353312 Sr\n0.371856 0.018717 0.598952 Sr\n0.871856 0.470809 0.646860 Sr\n0.528855 0.128339 0.853312 Sr\n0.028855 0.882166 0.599484 Sr\n0.382331 0.481283 0.146860 Sr\n0.882331 0.029191 0.098952 Sr\n0.473060 0.874505 0.145211 Sr\n0.973060 0.118271 0.401445 Sr\n0.618430 0.519379 0.854952 Sr\n0.118430 0.973382 0.900949 Sr\n0.664429 0.437495 0.085393 Sr\n0.164429 0.249822 0.773067 Sr\n0.438276 0.665679 0.583065 Sr\n0.938276 0.521341 0.227403 Sr\n0.334078 0.560078 0.917428 Sr\n0.834078 0.751507 0.225999 Sr\n0.560900 0.335346 0.415040 Sr\n0.060900 0.475940 0.774447 Sr\n0.522494 0.939922 0.725999 Sr\n0.022494 0.748493 0.417428 Sr\n0.249614 0.164654 0.274447 Sr\n0.749614 0.024060 0.915040 Sr\n0.477112 0.062505 0.273067 Sr\n0.977112 0.250178 0.585393 Sr\n0.751256 0.834321 0.727403 Sr\n0.251256 0.978659 0.083065 Sr\n0.600496 0.750000 0.649504 Sr\n0.100496 0.750000 0.149504 Sr\n0.747677 0.598740 0.150598 Sr\n0.247677 0.398275 0.851063 Sr\n0.400013 0.250000 0.349987 Sr\n0.900013 0.250000 0.849987 Sr\n0.750662 0.101725 0.650598 Sr\n0.250662 0.901260 0.351063 Sr\n0.624851 0.875107 0.250044 Ga\n0.124851 0.374894 0.250256 Ga\n0.874849 0.624893 0.750256 Ga\n0.374849 0.125106 0.750044 Ga\n0.259174 0.009142 0.481557 As\n0.759174 0.240731 0.749968 As\n0.009301 0.259269 0.981557 As\n0.509301 0.490858 0.249968 As\n0.744489 0.994457 0.510995 As\n0.244489 0.755484 0.249968 As\n0.994549 0.744516 0.010995 As\n0.494549 0.505543 0.749968 As\n0.814998 0.429029 0.879095 As\n0.314998 0.194094 0.614031 As\n0.428677 0.815627 0.379574 As\n0.928677 0.308251 0.386950 As\n0.184097 0.571028 0.121073 As\n0.684097 0.805170 0.386931 As\n0.570667 0.184688 0.621544 As\n0.070667 0.692211 0.614021 As\n0.307899 0.928972 0.886931 As\n0.807899 0.694830 0.621073 As\n0.193768 0.315312 0.114021 As\n0.693768 0.807789 0.121544 As\n0.691876 0.070971 0.114031 As\n0.191876 0.305906 0.379095 As\n0.804800 0.684373 0.886950 As\n0.304800 0.191749 0.879574 As\n0.823766 0.427284 0.156105 As\n0.323766 0.479871 0.603518 As\n0.427313 0.822289 0.656992 As\n0.927313 0.584305 0.394976 As\n0.177991 0.572698 0.843345 As\n0.677991 0.521337 0.394706 As\n0.572671 0.176455 0.344287 As\n0.072671 0.416958 0.603784 As\n0.583957 0.927302 0.894706 As\n0.083957 0.978663 0.343345 As\n0.479258 0.323545 0.103784 As\n0.979258 0.083042 0.844287 As\n0.416611 0.072716 0.103518 As\n0.916611 0.020129 0.656105 As\n0.520718 0.677711 0.894976 As\n0.020718 0.915695 0.156992 As\n0.112930 0.862852 0.774235 As\n0.612930 0.387165 0.749922 As\n0.862913 0.112835 0.274235 As\n0.362913 0.637148 0.249922 As\n",
"nsites": 104,
"nelements": 3,
"elements": [
"Sr",
"Ga",
"As"
],
"chemical_system": "As-Ga-Sr",
"density": 4.568149585655767,
"density_atomic": 0.03373012690743111,
"volume": 3083.2970265844947,
"volume_molar": 17.853892979789702,
"formula_full": "Sr56 Ga4 As44",
"formula_reduced": "Sr14GaAs11",
"formula_anonymous": "AB11C14",
"energy": -426.49941865,
"energy_per_atom": -4.100955948557692,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -426.49941865,
"band_gap": 0.5084,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 3e-07,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:56.244000Z",
"spacegroup": 45
},
{
"id": "mp-553923",
"created_at": "2022-09-04T14:41:52.115632Z",
"structure_string": "K8 Ag4 Sb4 S16\n1.0\n8.095652 0.000000 0.000000\n0.000000 10.465008 0.000000\n0.000000 0.000000 10.697165\nK Ag Sb S\n8 4 4 16\ndirect\n0.448570 0.747503 0.269135 K\n0.948570 0.752497 0.769135 K\n0.759780 0.000000 0.500000 K\n0.259780 0.500000 0.000000 K\n0.948570 0.247503 0.230865 K\n0.947725 0.500000 0.500000 K\n0.447725 0.000000 0.000000 K\n0.448570 0.252497 0.730865 K\n0.451905 0.500000 0.500000 Ag\n0.725405 0.500000 0.000000 Ag\n0.225405 0.000000 0.500000 Ag\n0.951905 0.000000 0.000000 Ag\n0.449141 0.726859 0.724104 Sb\n0.949141 0.226859 0.775896 Sb\n0.949141 0.773141 0.224104 Sb\n0.449141 0.273141 0.275896 Sb\n0.800392 0.422738 0.782466 S\n0.300392 0.922738 0.717534 S\n0.586189 0.715558 0.919884 S\n0.300392 0.077262 0.282466 S\n0.800392 0.577262 0.217534 S\n0.768580 0.951444 0.201998 S\n0.132921 0.208911 0.948437 S\n0.632921 0.708911 0.551563 S\n0.268580 0.548556 0.701998 S\n0.086189 0.215558 0.580116 S\n0.768580 0.048556 0.798002 S\n0.632921 0.291089 0.448437 S\n0.132921 0.791089 0.051563 S\n0.086189 0.784442 0.419884 S\n0.586189 0.284442 0.080116 S\n0.268580 0.451444 0.298002 S\n",
"nsites": 32,
"nelements": 4,
"elements": [
"K",
"Ag",
"Sb",
"S"
],
"chemical_system": "Ag-K-S-Sb",
"density": 3.1960969705436857,
"density_atomic": 0.03530936340065074,
"volume": 906.2751893003614,
"volume_molar": 17.055364866445068,
"formula_full": "K8 Ag4 Sb4 S16",
"formula_reduced": "K2AgSbS4",
"formula_anonymous": "ABC2D4",
"energy": -131.22599006,
"energy_per_atom": -4.100812189375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -123.17799006,
"band_gap": 1.3885999999999998,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 4.58e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:35.756000Z",
"spacegroup": 34
},
{
"id": "mp-989570",
"created_at": "2022-09-04T14:48:19.752384Z",
"structure_string": "Cs2 Ca1 Sn1 Cl6\n1.0\n0.000000 5.563802 5.563802\n5.563802 0.000000 5.563802\n5.563802 5.563802 0.000000\nCs Ca Sn Cl\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Cs\n0.750000 0.750000 0.750000 Cs\n0.500000 0.500000 0.500000 Ca\n0.000000 0.000000 0.000000 Sn\n0.254692 0.745308 0.745308 Cl\n0.254692 0.745308 0.254692 Cl\n0.745308 0.254692 0.745308 Cl\n0.745308 0.745308 0.254692 Cl\n0.254692 0.254692 0.745308 Cl\n0.745308 0.254692 0.254692 Cl\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Cs",
"Ca",
"Sn",
"Cl"
],
"chemical_system": "Ca-Cl-Cs-Sn",
"density": 3.07227113507602,
"density_atomic": 0.02903053272930706,
"volume": 344.4649153787228,
"volume_molar": 20.74416207292158,
"formula_full": "Cs2 Ca1 Sn1 Cl6",
"formula_reduced": "Cs2CaSnCl6",
"formula_anonymous": "ABC2D6",
"energy": -41.00769589000001,
"energy_per_atom": -4.100769589,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -37.32369589,
"band_gap": 3.6131,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 9.18e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:02.935000Z",
"spacegroup": 225
}
]
}