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_above_hull&page=104",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-energy_above_hull&page=102",
"results": [
{
"id": "mp-4544",
"created_at": "2022-09-04T14:47:06.083515Z",
"structure_string": "Ba8 Co4 S12\n1.0\n4.212704 0.000000 0.000000\n0.000000 12.163811 0.000000\n0.000000 0.000000 12.430835\nBa Co S\n8 4 12\ndirect\n0.250000 0.011204 0.174084 Ba\n0.750000 0.488796 0.674084 Ba\n0.250000 0.511204 0.325916 Ba\n0.750000 0.988796 0.825916 Ba\n0.250000 0.172884 0.522108 Ba\n0.750000 0.827116 0.477892 Ba\n0.250000 0.672884 0.977892 Ba\n0.750000 0.327116 0.022108 Ba\n0.750000 0.244816 0.302545 Co\n0.750000 0.744816 0.197455 Co\n0.250000 0.755184 0.697455 Co\n0.250000 0.255184 0.802545 Co\n0.250000 0.771561 0.280011 S\n0.750000 0.228439 0.719989 S\n0.250000 0.271561 0.219989 S\n0.750000 0.728439 0.780011 S\n0.250000 0.435310 0.859567 S\n0.750000 0.564690 0.140433 S\n0.250000 0.935310 0.640433 S\n0.750000 0.360646 0.446050 S\n0.250000 0.139354 0.946050 S\n0.750000 0.860646 0.053950 S\n0.250000 0.639354 0.553950 S\n0.750000 0.064690 0.359567 S\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Ba",
"Co",
"S"
],
"chemical_system": "Ba-Co-S",
"density": 4.481532991477028,
"density_atomic": 0.0376773484130749,
"volume": 636.9875007358918,
"volume_molar": 15.983451632467268,
"formula_full": "Ba8 Co4 S12",
"formula_reduced": "Ba2CoS3",
"formula_anonymous": "AB2C3",
"energy": -131.91959143,
"energy_per_atom": -5.496649642916666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -125.88359143,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.7470407,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:52.235000Z",
"spacegroup": 62
},
{
"id": "mp-1175351",
"created_at": "2022-09-04T14:47:06.084486Z",
"structure_string": "Li14 Mn10 O24\n1.0\n5.923944 0.189122 0.249477\n-0.522959 5.823416 -1.435511\n-0.146670 0.064666 12.694787\nLi Mn O\n14 10 24\ndirect\n0.250010 0.333320 0.166671 Li\n0.750002 0.333325 0.166670 Li\n0.000007 0.833335 0.666667 Li\n0.500008 0.833333 0.666664 Li\n0.250013 0.833328 0.166663 Li\n0.750004 0.833333 0.166664 Li\n0.998434 0.519683 0.016275 Li\n0.498434 0.519687 0.016278 Li\n0.501585 0.146980 0.317055 Li\n0.001584 0.146981 0.317059 Li\n0.247579 0.670253 0.835620 Li\n0.747588 0.670252 0.835620 Li\n0.252426 0.996402 0.497720 Li\n0.752428 0.996402 0.497720 Li\n0.499952 0.333349 0.666673 Mn\n0.506071 0.997282 0.008636 Mn\n0.493930 0.669396 0.324701 Mn\n0.241981 0.503158 0.498818 Mn\n0.758028 0.163508 0.834506 Mn\n0.999939 0.333380 0.666670 Mn\n0.006065 0.997274 0.008643 Mn\n0.993932 0.669382 0.324696 Mn\n0.741964 0.503158 0.498818 Mn\n0.258025 0.163498 0.834505 Mn\n0.267544 0.217983 0.997179 O\n0.767541 0.217982 0.997179 O\n0.232470 0.448701 0.336151 O\n0.732464 0.448700 0.336150 O\n0.499758 0.079459 0.155114 O\n0.999757 0.079463 0.155124 O\n0.000253 0.587196 0.178200 O\n0.500251 0.587201 0.178203 O\n0.487168 0.404791 0.828587 O\n0.987163 0.404793 0.828583 O\n0.012829 0.261865 0.504752 O\n0.512820 0.261860 0.504756 O\n0.231436 0.574271 0.660002 O\n0.731424 0.574259 0.660002 O\n0.268549 0.092391 0.673339 O\n0.768556 0.092404 0.673339 O\n0.477261 0.735716 0.489559 O\n0.977261 0.735706 0.489556 O\n0.022742 0.930947 0.843777 O\n0.522736 0.930938 0.843774 O\n0.256519 0.885482 0.332105 O\n0.756522 0.885480 0.332105 O\n0.243493 0.781206 0.001226 O\n0.743494 0.781206 0.001226 O\n",
"nsites": 48,
"nelements": 3,
"elements": [
"Li",
"Mn",
"O"
],
"chemical_system": "Li-Mn-O",
"density": 3.8893020063110244,
"density_atomic": 0.10909351452337798,
"volume": 439.98949167334723,
"volume_molar": 5.520163857870302,
"formula_full": "Li14 Mn10 O24",
"formula_reduced": "Li7Mn5O12",
"formula_anonymous": "A5B7C12",
"energy": -338.74783883000003,
"energy_per_atom": -7.057246642291667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -305.57983883,
"band_gap": 0.5994000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.54e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:55.135000Z",
"spacegroup": 2
},
{
"id": "mp-989578",
"created_at": "2022-09-04T14:47:06.095071Z",
"structure_string": "Rb2 Na1 In1 F6\n1.0\n0.000000 4.430301 4.430301\n4.430301 0.000000 4.430301\n4.430301 4.430301 0.000000\nRb Na In F\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 In\n0.761709 0.238291 0.238291 F\n0.238291 0.238291 0.761709 F\n0.238291 0.761709 0.761709 F\n0.238291 0.761709 0.238291 F\n0.761709 0.238291 0.761709 F\n0.761709 0.761709 0.238291 F\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Rb",
"Na",
"In",
"F"
],
"chemical_system": "F-In-Na-Rb",
"density": 4.036327179779736,
"density_atomic": 0.057500325502363996,
"volume": 173.91205897762913,
"volume_molar": 10.473228990247044,
"formula_full": "Rb2 Na1 In1 F6",
"formula_reduced": "Rb2NaInF6",
"formula_anonymous": "ABC2D6",
"energy": -47.57432484,
"energy_per_atom": -4.757432484000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -44.80232484,
"band_gap": 5.247199999999999,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0003148,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:54.505000Z",
"spacegroup": 225
},
{
"id": "mp-1196210",
"created_at": "2022-09-04T14:47:06.100919Z",
"structure_string": "Na4 Ag4 S8 O16\n1.0\n8.532324 0.000000 0.000000\n0.000000 7.889622 0.000000\n0.000000 0.608319 8.346195\nNa Ag S O\n4 4 8 16\ndirect\n0.423565 0.039595 0.153219 Na\n0.576435 0.039595 0.653219 Na\n0.489246 0.543245 0.147673 Na\n0.510754 0.543245 0.647673 Na\n0.047879 0.978726 0.467477 Ag\n0.952121 0.978726 0.967477 Ag\n0.932899 0.472700 0.213915 Ag\n0.067101 0.472700 0.713915 Ag\n0.065854 0.299707 0.471948 S\n0.934146 0.299707 0.971948 S\n0.936980 0.788271 0.251410 S\n0.063020 0.788271 0.751410 S\n0.307839 0.327387 0.400740 S\n0.692161 0.327387 0.900740 S\n0.710407 0.820950 0.357901 S\n0.289593 0.820950 0.857901 S\n0.308953 0.292063 0.230164 O\n0.691047 0.292063 0.730164 O\n0.349125 0.505050 0.421545 O\n0.650875 0.505050 0.921545 O\n0.392675 0.203626 0.505769 O\n0.607325 0.203626 0.005769 O\n0.593692 0.805909 0.231160 O\n0.406308 0.805909 0.731160 O\n0.701243 0.688286 0.489321 O\n0.298757 0.688286 0.989321 O\n0.719344 0.993482 0.414144 O\n0.280656 0.993482 0.914144 O\n0.261066 0.912384 0.369556 O\n0.738934 0.912384 0.869556 O\n0.708131 0.413519 0.299958 O\n0.291869 0.413519 0.799958 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Na",
"Ag",
"S",
"O"
],
"chemical_system": "Ag-Na-O-S",
"density": 3.0617702043443358,
"density_atomic": 0.05695579472776863,
"volume": 561.8392325653653,
"volume_molar": 10.573359196871891,
"formula_full": "Na4 Ag4 S8 O16",
"formula_reduced": "NaAg(SO2)2",
"formula_anonymous": "ABC2D4",
"energy": -163.19962497999998,
"energy_per_atom": -5.099988280624999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -152.20762498,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0012149,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:54.355000Z",
"spacegroup": 7
},
{
"id": "mp-1022627",
"created_at": "2022-09-04T14:47:06.231181Z",
"structure_string": "Y2 Mg12 Cr2\n1.0\n5.139154 0.000000 0.000000\n0.000000 6.423309 0.000000\n0.000000 0.000000 11.295180\nY Mg Cr\n2 12 2\ndirect\n0.500000 0.500000 0.666804 Y\n0.500000 0.000000 0.166804 Y\n0.500000 0.744883 0.918141 Mg\n0.500000 0.255117 0.918141 Mg\n0.000000 0.238966 0.584169 Mg\n0.000000 0.761034 0.584169 Mg\n0.000000 0.500000 0.835857 Mg\n0.000000 0.000000 0.828202 Mg\n0.500000 0.244883 0.418141 Mg\n0.500000 0.755117 0.418141 Mg\n0.000000 0.738966 0.084169 Mg\n0.000000 0.261034 0.084169 Mg\n0.000000 0.000000 0.335857 Mg\n0.000000 0.500000 0.328202 Mg\n0.500000 0.000000 0.664512 Cr\n0.500000 0.500000 0.164512 Cr\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Y",
"Mg",
"Cr"
],
"chemical_system": "Cr-Mg-Y",
"density": 2.5539452242346483,
"density_atomic": 0.04291176519110868,
"volume": 372.8581177852642,
"volume_molar": 14.033775430072005,
"formula_full": "Y2 Mg12 Cr2",
"formula_reduced": "YMg6Cr",
"formula_anonymous": "ABC6",
"energy": -49.07627304,
"energy_per_atom": -3.067267065,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -49.07627304,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.3824477,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:57.633000Z",
"spacegroup": 38
},
{
"id": "mp-532212",
"created_at": "2022-09-04T14:47:06.233359Z",
"structure_string": "Al20 Co10 O40\n1.0\n23.724066 -2.890749 0.000000\n23.724066 2.890749 0.000000\n23.371831 0.000000 4.994520\nAl Co O\n20 10 40\ndirect\n0.649011 0.649011 0.649011 Al\n0.121586 0.631968 0.121586 Al\n0.249694 0.249694 0.249694 Al\n0.631968 0.121586 0.121586 Al\n0.121586 0.121586 0.631968 Al\n0.722899 0.229062 0.722899 Al\n0.229062 0.722899 0.722899 Al\n0.324687 0.825444 0.324687 Al\n0.722899 0.722899 0.229062 Al\n0.524787 0.524787 0.524787 Al\n0.825444 0.324687 0.324687 Al\n0.324687 0.324687 0.825444 Al\n0.924863 0.424669 0.924863 Al\n0.424669 0.924863 0.924863 Al\n0.124865 0.124865 0.124865 Al\n0.523226 0.029042 0.523226 Al\n0.924863 0.924863 0.424669 Al\n0.724913 0.724913 0.724913 Al\n0.029042 0.523226 0.523226 Al\n0.523226 0.523226 0.029042 Al\n0.000768 0.000768 0.000768 Co\n0.325601 0.325601 0.325601 Co\n0.600538 0.600538 0.600538 Co\n0.925216 0.925216 0.925216 Co\n0.199988 0.199988 0.199988 Co\n0.850371 0.850371 0.850371 Co\n0.449947 0.449947 0.449947 Co\n0.799777 0.799777 0.799777 Co\n0.049203 0.049203 0.049203 Co\n0.400193 0.400193 0.400193 Co\n0.467710 0.467710 0.983636 O\n0.276036 0.276036 0.276036 O\n0.983636 0.467710 0.467710 O\n0.467710 0.983636 0.467710 O\n0.071998 0.071998 0.575473 O\n0.791118 0.249500 0.791118 O\n0.972690 0.972690 0.972690 O\n0.249500 0.791118 0.791118 O\n0.878938 0.878938 0.878938 O\n0.575473 0.071998 0.071998 O\n0.071998 0.575473 0.071998 O\n0.791118 0.791118 0.249500 O\n0.655401 0.655401 0.211555 O\n0.395985 0.835200 0.395985 O\n0.572239 0.572239 0.572239 O\n0.211555 0.655401 0.655401 O\n0.835200 0.395985 0.395985 O\n0.478018 0.478018 0.478018 O\n0.655401 0.211555 0.655401 O\n0.395985 0.395985 0.835200 O\n0.254590 0.254590 0.812805 O\n0.995252 0.437521 0.995252 O\n0.437521 0.995252 0.995252 O\n0.172160 0.172160 0.172160 O\n0.077590 0.077590 0.077590 O\n0.812805 0.254590 0.254590 O\n0.254590 0.812805 0.254590 O\n0.995252 0.995252 0.437521 O\n0.851927 0.851927 0.417752 O\n0.595538 0.036892 0.595538 O\n0.036892 0.595538 0.595538 O\n0.772063 0.772063 0.772063 O\n0.674999 0.674999 0.674999 O\n0.417752 0.851927 0.851927 O\n0.851927 0.417752 0.851927 O\n0.595538 0.595538 0.036892 O\n0.190791 0.651962 0.190791 O\n0.372772 0.372772 0.372772 O\n0.651962 0.190791 0.190791 O\n0.190791 0.190791 0.651962 O\n",
"nsites": 70,
"nelements": 3,
"elements": [
"Al",
"Co",
"O"
],
"chemical_system": "Al-Co-O",
"density": 4.287840542713413,
"density_atomic": 0.10218208971687005,
"volume": 685.0515603464229,
"volume_molar": 5.893538463233989,
"formula_full": "Al20 Co10 O40",
"formula_reduced": "Al2CoO4",
"formula_anonymous": "AB2C4",
"energy": -540.0476515299999,
"energy_per_atom": -7.71496645042857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -496.18765153,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 30.0014862,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:52.840000Z",
"spacegroup": 160
},
{
"id": "mp-1238219",
"created_at": "2022-09-04T14:47:06.233676Z",
"structure_string": "Ho4 Sb4 O16\n1.0\n5.382537 0.000000 0.000000\n0.000000 7.555729 0.000000\n0.000000 1.187516 7.591217\nHo Sb O\n4 4 16\ndirect\n0.726515 0.882834 0.351109 Ho\n0.273485 0.117166 0.648891 Ho\n0.773485 0.382834 0.351109 Ho\n0.226515 0.617166 0.648891 Ho\n0.764786 0.307874 0.839129 Sb\n0.235214 0.692126 0.160871 Sb\n0.264786 0.192126 0.160871 Sb\n0.735214 0.807874 0.839129 Sb\n0.908510 0.807306 0.069914 O\n0.091490 0.192694 0.930086 O\n0.383547 0.938569 0.173991 O\n0.616453 0.061431 0.826009 O\n0.116453 0.438569 0.173991 O\n0.883547 0.561431 0.826009 O\n0.591490 0.307306 0.069914 O\n0.408510 0.692694 0.930086 O\n0.965163 0.321090 0.613778 O\n0.034837 0.678910 0.386222 O\n0.465163 0.178910 0.386222 O\n0.534837 0.821090 0.613778 O\n0.521682 0.617027 0.314502 O\n0.478318 0.382973 0.685498 O\n0.978318 0.117027 0.314502 O\n0.021682 0.882973 0.685498 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Ho",
"Sb",
"O"
],
"chemical_system": "Ho-O-Sb",
"density": 7.544927867845094,
"density_atomic": 0.07773855054929482,
"volume": 308.72713512688085,
"volume_molar": 7.746659434023404,
"formula_full": "Ho4 Sb4 O16",
"formula_reduced": "HoSbO4",
"formula_anonymous": "ABC4",
"energy": -182.9380893,
"energy_per_atom": -7.6224203875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -171.9460893,
"band_gap": 2.2933,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 3.92e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:49.907000Z",
"spacegroup": 14
},
{
"id": "mp-1197723",
"created_at": "2022-09-04T14:47:06.235016Z",
"structure_string": "Zr12 Mn12 Si24\n1.0\n7.894073 0.000000 0.000000\n0.000000 9.051904 0.000000\n0.000000 0.000000 9.862206\nZr Mn Si\n12 12 24\ndirect\n0.745887 0.825602 0.048439 Zr\n0.745887 0.174398 0.951561 Zr\n0.254113 0.674398 0.548439 Zr\n0.254113 0.325602 0.451561 Zr\n0.254113 0.174398 0.951561 Zr\n0.254113 0.825602 0.048439 Zr\n0.745887 0.325602 0.451561 Zr\n0.745887 0.674398 0.548439 Zr\n0.500000 0.831190 0.321292 Zr\n0.500000 0.168810 0.678708 Zr\n0.500000 0.668810 0.821292 Zr\n0.500000 0.331190 0.178708 Zr\n0.749917 0.584020 0.251461 Mn\n0.749917 0.415980 0.748539 Mn\n0.250083 0.915980 0.751461 Mn\n0.250083 0.084020 0.248539 Mn\n0.250083 0.415980 0.748539 Mn\n0.250083 0.584020 0.251461 Mn\n0.749917 0.084020 0.248539 Mn\n0.749917 0.915980 0.751461 Mn\n0.747024 0.000000 0.500000 Mn\n0.252976 0.500000 0.000000 Mn\n0.252976 0.000000 0.500000 Mn\n0.747024 0.500000 0.000000 Mn\n0.850260 0.834872 0.319106 Si\n0.850260 0.165128 0.680894 Si\n0.149740 0.665128 0.819106 Si\n0.149740 0.334872 0.180894 Si\n0.149740 0.165128 0.680894 Si\n0.149740 0.834872 0.319106 Si\n0.850260 0.334872 0.180894 Si\n0.850260 0.665128 0.819106 Si\n0.500000 0.538723 0.379622 Si\n0.500000 0.461277 0.620378 Si\n0.500000 0.961277 0.879622 Si\n0.500000 0.038723 0.120378 Si\n0.000000 0.539565 0.374194 Si\n0.000000 0.460435 0.625806 Si\n0.000000 0.960435 0.874194 Si\n0.000000 0.039565 0.125806 Si\n0.500000 0.622064 0.106376 Si\n0.500000 0.377936 0.893624 Si\n0.500000 0.877936 0.606376 Si\n0.500000 0.122064 0.393624 Si\n0.000000 0.608893 0.102813 Si\n0.000000 0.391107 0.897187 Si\n0.000000 0.891107 0.602813 Si\n0.000000 0.108893 0.397187 Si\n",
"nsites": 48,
"nelements": 3,
"elements": [
"Zr",
"Mn",
"Si"
],
"chemical_system": "Mn-Si-Zr",
"density": 5.721132600158661,
"density_atomic": 0.06811238537271384,
"volume": 704.7176477132899,
"volume_molar": 8.84147681371984,
"formula_full": "Zr12 Mn12 Si24",
"formula_reduced": "ZrMnSi2",
"formula_anonymous": "ABC2",
"energy": -374.07180445,
"energy_per_atom": -7.793162592708334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -375.77580445,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.9052344,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:54.855000Z",
"spacegroup": 55
},
{
"id": "mp-1229101",
"created_at": "2022-09-04T14:47:06.259376Z",
"structure_string": "Ag2 Te1\n1.0\n-2.461888 2.461888 3.186994\n2.461888 -2.461888 3.186994\n2.461888 2.461888 -3.186994\nAg Te\n2 1\ndirect\n0.750000 0.250000 0.500000 Ag\n0.250000 0.750000 0.500000 Ag\n0.000000 0.000000 0.000000 Te\n",
"nsites": 3,
"nelements": 2,
"elements": [
"Ag",
"Te"
],
"chemical_system": "Ag-Te",
"density": 7.378891534122235,
"density_atomic": 0.03882785817636535,
"volume": 77.26411244146632,
"volume_molar": 15.50984536063258,
"formula_full": "Ag2 Te1",
"formula_reduced": "Ag2Te",
"formula_anonymous": "AB2",
"energy": -9.33819983,
"energy_per_atom": -3.112733276666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -8.91619983,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002189,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:55.001000Z",
"spacegroup": 139
},
{
"id": "mp-1195141",
"created_at": "2022-09-04T14:47:06.431900Z",
"structure_string": "Sr4 U8 S20\n1.0\n7.423385 0.000000 0.000000\n0.000000 8.252064 0.000000\n0.000000 0.061189 11.626593\nSr U S\n4 8 20\ndirect\n0.047241 0.491908 0.329414 Sr\n0.547241 0.508092 0.170586 Sr\n0.952759 0.508092 0.670586 Sr\n0.452759 0.491908 0.829414 Sr\n0.019240 0.000773 0.318568 U\n0.519240 0.999227 0.181432 U\n0.980760 0.999227 0.681432 U\n0.480760 0.000773 0.818568 U\n0.071188 0.754472 0.008855 U\n0.571188 0.245528 0.491145 U\n0.928812 0.245528 0.991145 U\n0.428812 0.754472 0.508855 U\n0.662766 0.955232 0.402180 S\n0.162766 0.044768 0.097820 S\n0.337234 0.044768 0.597820 S\n0.837234 0.955232 0.902180 S\n0.453369 0.784618 0.001365 S\n0.953369 0.215382 0.498635 S\n0.546631 0.215382 0.998635 S\n0.046631 0.784618 0.501365 S\n0.835907 0.776955 0.188194 S\n0.335907 0.223045 0.311806 S\n0.164093 0.223045 0.811806 S\n0.664093 0.776955 0.688194 S\n0.307892 0.766729 0.283856 S\n0.807892 0.233271 0.216144 S\n0.692108 0.233271 0.716144 S\n0.192108 0.766729 0.783856 S\n0.174940 0.460353 0.077991 S\n0.674940 0.539647 0.422009 S\n0.825060 0.539647 0.922009 S\n0.325060 0.460353 0.577991 S\n",
"nsites": 32,
"nelements": 3,
"elements": [
"Sr",
"U",
"S"
],
"chemical_system": "S-Sr-U",
"density": 6.751997987695156,
"density_atomic": 0.044929639701888145,
"volume": 712.2247187451899,
"volume_molar": 13.4034922157342,
"formula_full": "Sr4 U8 S20",
"formula_reduced": "SrU2S5",
"formula_anonymous": "AB2C5",
"energy": -241.23777123,
"energy_per_atom": -7.5386803509375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -231.17777123,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.0000327,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:58.569000Z",
"spacegroup": 14
},
{
"id": "mp-1404453",
"created_at": "2022-09-04T14:47:10.393484Z",
"structure_string": "Zn2 Mo2 F10\n1.0\n3.351305 4.423582 0.000000\n-3.351305 4.423582 0.000000\n0.000000 3.518981 7.095227\nZn Mo F\n2 2 10\ndirect\n0.495567 0.504433 0.750000 Zn\n0.504433 0.495567 0.250000 Zn\n0.000000 0.000000 0.500000 Mo\n0.000000 0.000000 0.000000 Mo\n0.113235 0.886765 0.250000 F\n0.886765 0.113235 0.750000 F\n0.699922 0.776038 0.142825 F\n0.223962 0.300078 0.357175 F\n0.675002 0.281328 0.454489 F\n0.718672 0.324998 0.045511 F\n0.324998 0.718672 0.545511 F\n0.281328 0.675002 0.954489 F\n0.776038 0.699922 0.642825 F\n0.300078 0.223962 0.857175 F\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Zn",
"Mo",
"F"
],
"chemical_system": "F-Mo-Zn",
"density": 4.0468104941302405,
"density_atomic": 0.0665493332646523,
"volume": 210.3702518600003,
"volume_molar": 9.049137631554098,
"formula_full": "Zn2 Mo2 F10",
"formula_reduced": "ZnMoF5",
"formula_anonymous": "ABC5",
"energy": -80.32279772,
"energy_per_atom": -5.737342694285714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -69.29879772,
"band_gap": 2.6912,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.9995744,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:56.338000Z",
"spacegroup": 15
},
{
"id": "mp-1206542",
"created_at": "2022-09-04T14:47:12.233260Z",
"structure_string": "Dy3 Cd3 Au3\n1.0\n3.940824 -6.825708 0.000000\n3.940824 6.825708 0.000000\n0.000000 0.000000 3.848499\nDy Cd Au\n3 3 3\ndirect\n0.592918 0.000000 0.000000 Dy\n0.000000 0.592918 0.000000 Dy\n0.407082 0.407082 0.000000 Dy\n0.263292 0.000000 0.500000 Cd\n0.000000 0.263292 0.500000 Cd\n0.736708 0.736708 0.500000 Cd\n0.333333 0.666667 0.500000 Au\n0.666667 0.333333 0.500000 Au\n0.000000 0.000000 0.000000 Au\n",
"nsites": 9,
"nelements": 3,
"elements": [
"Dy",
"Cd",
"Au"
],
"chemical_system": "Au-Cd-Dy",
"density": 11.353860841114392,
"density_atomic": 0.04346967476532349,
"volume": 207.0408865165804,
"volume_molar": 13.853659574200371,
"formula_full": "Dy3 Cd3 Au3",
"formula_reduced": "DyCdAu",
"formula_anonymous": "ABC",
"energy": -32.32580837,
"energy_per_atom": -3.591756485555555,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -32.32580837,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0007116,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:56.994000Z",
"spacegroup": 189
}
]
}