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=is_stable&page=153",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_stable&page=151",
"results": [
{
"id": "mp-1214101",
"created_at": "2022-09-04T14:45:18.556944Z",
"structure_string": "Ca2 Al4 Si12 H8 O32\n1.0\n14.031666 0.000000 0.000000\n0.000000 6.897810 0.000000\n0.000000 3.748240 9.461884\nCa Al Si H O\n2 4 12 8 32\ndirect\n0.712170 0.654550 0.249898 Ca\n0.287830 0.654550 0.749898 Ca\n0.492841 0.589777 0.194106 Al\n0.507159 0.589777 0.694106 Al\n0.856429 0.985524 0.043402 Al\n0.143571 0.985524 0.543402 Al\n0.972763 0.615268 0.255393 Si\n0.027237 0.615268 0.755393 Si\n0.874206 0.951313 0.734061 Si\n0.125794 0.951313 0.234061 Si\n0.460928 0.303572 0.002387 Si\n0.539072 0.303572 0.502387 Si\n0.349852 0.931840 0.210889 Si\n0.650148 0.931840 0.710889 Si\n0.623750 0.002622 0.998506 Si\n0.376250 0.002622 0.498506 Si\n0.999866 0.329379 0.073800 Si\n0.000134 0.329379 0.573800 Si\n0.732826 0.491602 0.054528 H\n0.267174 0.491602 0.554528 H\n0.755855 0.562250 0.532245 H\n0.244145 0.562250 0.032245 H\n0.643771 0.948426 0.337009 H\n0.356229 0.948426 0.837009 H\n0.793245 0.269749 0.367292 H\n0.206755 0.269749 0.867292 H\n0.980872 0.428950 0.194733 O\n0.019128 0.428950 0.694733 O\n0.967732 0.517005 0.426943 O\n0.032268 0.517005 0.926943 O\n0.886955 0.940158 0.893161 O\n0.113045 0.940158 0.393161 O\n0.386526 0.106871 0.060263 O\n0.613474 0.106871 0.560263 O\n0.376296 0.019469 0.335776 O\n0.623704 0.019469 0.835776 O\n0.398314 0.708559 0.243210 O\n0.601686 0.708559 0.743210 O\n0.730705 0.985680 0.065764 O\n0.269295 0.985680 0.565764 O\n0.905928 0.206610 0.057448 O\n0.094072 0.206610 0.557448 O\n0.458092 0.446091 0.095761 O\n0.541908 0.446091 0.595761 O\n0.579435 0.781612 0.105838 O\n0.420565 0.781612 0.605838 O\n0.764458 0.914683 0.696752 O\n0.235542 0.914683 0.196752 O\n0.568613 0.206437 0.005384 O\n0.431387 0.206437 0.505384 O\n0.570660 0.445041 0.338452 O\n0.429340 0.445041 0.838452 O\n0.906898 0.177090 0.619045 O\n0.093102 0.177090 0.119045 O\n0.936933 0.772031 0.703053 O\n0.063067 0.772031 0.203053 O\n0.873066 0.746043 0.196601 O\n0.126934 0.746043 0.696601 O\n",
"nsites": 58,
"nelements": 5,
"elements": [
"Ca",
"Al",
"Si",
"H",
"O"
],
"chemical_system": "Al-Ca-H-O-Si",
"density": 1.895093600543335,
"density_atomic": 0.06333297777703502,
"volume": 915.7946149980525,
"volume_molar": 9.508696687531515,
"formula_full": "Ca2 Al4 Si12 H8 O32",
"formula_reduced": "CaAl2Si6(HO4)4",
"formula_anonymous": "AB2C4D6E16",
"energy": -416.34235823,
"energy_per_atom": -7.178316521206897,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -394.35835823,
"band_gap": 2.4811,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0022142,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:56.178000Z",
"spacegroup": 7
},
{
"id": "mp-20248",
"created_at": "2022-09-04T14:45:18.489167Z",
"structure_string": "Sr4 Yb8 O16\n1.0\n3.472097 0.000000 0.000000\n0.000000 9.812791 0.000000\n0.000000 0.000000 11.948053\nSr Yb O\n4 8 16\ndirect\n0.750000 0.250320 0.842907 Sr\n0.250000 0.749680 0.157093 Sr\n0.750000 0.750320 0.657093 Sr\n0.250000 0.249680 0.342907 Sr\n0.250000 0.576140 0.891269 Yb\n0.750000 0.423860 0.108731 Yb\n0.250000 0.076140 0.608731 Yb\n0.750000 0.923860 0.391269 Yb\n0.750000 0.914897 0.894784 Yb\n0.250000 0.085103 0.105216 Yb\n0.750000 0.414897 0.605216 Yb\n0.250000 0.585103 0.394784 Yb\n0.250000 0.577446 0.584850 O\n0.750000 0.422554 0.415150 O\n0.250000 0.077446 0.915150 O\n0.750000 0.922554 0.084850 O\n0.250000 0.489340 0.222310 O\n0.750000 0.510660 0.777690 O\n0.250000 0.989340 0.277690 O\n0.750000 0.010660 0.722310 O\n0.250000 0.867666 0.519942 O\n0.750000 0.132334 0.480058 O\n0.250000 0.367666 0.980058 O\n0.750000 0.632334 0.019942 O\n0.750000 0.714115 0.318256 O\n0.250000 0.285885 0.681744 O\n0.750000 0.214115 0.181744 O\n0.250000 0.785885 0.818256 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Sr",
"Yb",
"O"
],
"chemical_system": "O-Sr-Yb",
"density": 8.120693071872791,
"density_atomic": 0.06878226805821937,
"volume": 407.0816620396984,
"volume_molar": 8.755368105777901,
"formula_full": "Sr4 Yb8 O16",
"formula_reduced": "SrYb2O4",
"formula_anonymous": "AB2C4",
"energy": -178.50799014,
"energy_per_atom": -6.375285362142857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -167.51599014,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0009542,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:57.047000Z",
"spacegroup": 62
},
{
"id": "mp-1191678",
"created_at": "2022-09-04T14:45:18.494226Z",
"structure_string": "K6 Na2 Mn2 Cl12\n1.0\n5.862274 -6.093991 0.000000\n5.862274 6.093991 0.000000\n-0.472594 0.000000 8.442727\nK Na Mn Cl\n6 2 2 12\ndirect\n0.127528 0.372472 0.750000 K\n0.750000 0.127528 0.372472 K\n0.372472 0.750000 0.127528 K\n0.250000 0.872472 0.627528 K\n0.627528 0.250000 0.872472 K\n0.872472 0.627528 0.250000 K\n0.250000 0.250000 0.250000 Na\n0.750000 0.750000 0.750000 Na\n0.500000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.210905 0.544624 0.418550 Cl\n0.418550 0.210905 0.544624 Cl\n0.544624 0.418550 0.210905 Cl\n0.918550 0.044624 0.710905 Cl\n0.710905 0.918550 0.044624 Cl\n0.044624 0.710905 0.918550 Cl\n0.789095 0.455376 0.581450 Cl\n0.581450 0.789095 0.455376 Cl\n0.455376 0.581450 0.789095 Cl\n0.081450 0.955376 0.289095 Cl\n0.289095 0.081450 0.955376 Cl\n0.955376 0.289095 0.081450 Cl\n",
"nsites": 22,
"nelements": 4,
"elements": [
"K",
"Na",
"Mn",
"Cl"
],
"chemical_system": "Cl-K-Mn-Na",
"density": 2.245926199115287,
"density_atomic": 0.036470525159050825,
"volume": 603.2268497384196,
"volume_molar": 16.512349996982415,
"formula_full": "K6 Na2 Mn2 Cl12",
"formula_reduced": "K3NaMnCl6",
"formula_anonymous": "ABC3D6",
"energy": -94.76234469,
"energy_per_atom": -4.307379304090909,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -87.39434469,
"band_gap": 2.4629000000000003,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 9.9999851,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:54.158000Z",
"spacegroup": 167
},
{
"id": "mp-569147",
"created_at": "2022-09-04T14:45:18.496811Z",
"structure_string": "U4 P8\n1.0\n-2.683939 2.683939 7.723248\n2.683939 -2.683939 7.723248\n2.683939 2.683939 -7.723248\nU P\n4 8\ndirect\n0.996038 0.996038 0.000000 U\n0.508540 0.508540 0.000000 U\n0.218917 0.718917 0.500000 U\n0.718917 0.218917 0.500000 U\n0.038167 0.538167 0.500000 P\n0.538167 0.038167 0.500000 P\n0.177541 0.177541 0.000000 P\n0.686174 0.686174 0.000000 P\n0.587105 0.587105 0.452987 P\n0.587105 0.134117 0.000000 P\n0.134117 0.587105 0.000000 P\n0.134117 0.134117 0.547013 P\n",
"nsites": 12,
"nelements": 2,
"elements": [
"U",
"P"
],
"chemical_system": "P-U",
"density": 8.953461548457621,
"density_atomic": 0.05392324160306468,
"volume": 222.53855004366042,
"volume_molar": 11.167987274076895,
"formula_full": "U4 P8",
"formula_reduced": "UP2",
"formula_anonymous": "AB2",
"energy": -98.07553950000002,
"energy_per_atom": -8.172961625000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -98.07553950000002,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.7265266,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:59.275000Z",
"spacegroup": 107
},
{
"id": "mp-1337082",
"created_at": "2022-09-04T14:45:18.500691Z",
"structure_string": "Ca4 V8 O16\n1.0\n11.183741 0.000000 0.000000\n0.000000 5.244705 0.000000\n0.000000 0.080092 6.045797\nCa V O\n4 8 16\ndirect\n0.749680 0.652895 0.251111 Ca\n0.249680 0.347105 0.748889 Ca\n0.250614 0.967817 0.250514 Ca\n0.750614 0.032183 0.749486 Ca\n0.489213 0.995272 0.747654 V\n0.010812 0.987975 0.745768 V\n0.510812 0.012025 0.254232 V\n0.989213 0.004728 0.252346 V\n0.499374 0.503547 0.497338 V\n0.000318 0.492251 0.001173 V\n0.500318 0.507749 0.998827 V\n0.999374 0.496453 0.502662 V\n0.400999 0.659962 0.742352 O\n0.097332 0.649491 0.748002 O\n0.597332 0.350509 0.251998 O\n0.900999 0.340038 0.257648 O\n0.588605 0.322295 0.749443 O\n0.910512 0.308641 0.745280 O\n0.410512 0.691359 0.254720 O\n0.088605 0.677705 0.250557 O\n0.604361 0.842500 0.495817 O\n0.900625 0.829369 0.995595 O\n0.400625 0.170631 0.004405 O\n0.104361 0.157500 0.504183 O\n0.395171 0.163190 0.498896 O\n0.104131 0.169527 0.002518 O\n0.604131 0.830473 0.997482 O\n0.895171 0.836810 0.501104 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Ca",
"V",
"O"
],
"chemical_system": "Ca-O-V",
"density": 3.85768971231211,
"density_atomic": 0.07895803003508,
"volume": 354.6187764253993,
"volume_molar": 7.627014956331158,
"formula_full": "Ca4 V8 O16",
"formula_reduced": "CaV2O4",
"formula_anonymous": "AB2C4",
"energy": -227.98687022,
"energy_per_atom": -8.142388222142857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -203.39487022,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.6658938,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:57.790000Z",
"spacegroup": 11
},
{
"id": "mp-1026748",
"created_at": "2022-09-04T14:45:18.509233Z",
"structure_string": "La1 Mg14 Nb1\n1.0\n6.540595 -0.000000 -0.000000\n-3.270298 5.664321 -0.000000\n0.000000 -0.000000 10.150319\nLa Mg Nb\n1 14 1\ndirect\n0.166667 0.333333 0.125000 La\n0.175964 0.837982 0.125000 Mg\n0.165743 0.832871 0.625000 Mg\n0.662018 0.324036 0.125000 Mg\n0.667129 0.334257 0.625000 Mg\n0.662018 0.837982 0.125000 Mg\n0.667129 0.832871 0.625000 Mg\n0.332684 0.167316 0.387999 Mg\n0.332684 0.167316 0.862001 Mg\n0.332684 0.665369 0.387999 Mg\n0.332684 0.665369 0.862001 Mg\n0.834631 0.167316 0.387999 Mg\n0.834631 0.167316 0.862001 Mg\n0.833333 0.666667 0.370117 Mg\n0.833333 0.666667 0.879883 Mg\n0.166667 0.333333 0.625000 Nb\n",
"nsites": 16,
"nelements": 3,
"elements": [
"La",
"Mg",
"Nb"
],
"chemical_system": "La-Mg-Nb",
"density": 2.5261693441293285,
"density_atomic": 0.04254761063774623,
"volume": 376.04931887304514,
"volume_molar": 14.153887068472514,
"formula_full": "La1 Mg14 Nb1",
"formula_reduced": "LaMg14Nb",
"formula_anonymous": "ABC14",
"energy": -35.5726591,
"energy_per_atom": -2.22329119375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -35.5726591,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.7556612,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:55.383000Z",
"spacegroup": 187
},
{
"id": "mp-1185303",
"created_at": "2022-09-04T14:45:18.510517Z",
"structure_string": "Li1 Ge1 O3\n1.0\n3.727265 0.000000 0.000000\n0.000000 3.727265 0.000000\n0.000000 0.000000 3.727265\nLi Ge O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.500000 0.500000 Ge\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Li",
"Ge",
"O"
],
"chemical_system": "Ge-Li-O",
"density": 4.091270160724233,
"density_atomic": 0.09656042992738469,
"volume": 51.781045338759334,
"volume_molar": 6.2366548745990125,
"formula_full": "Li1 Ge1 O3",
"formula_reduced": "LiGeO3",
"formula_anonymous": "ABC3",
"energy": -29.71622455,
"energy_per_atom": -5.94324491,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -27.65522455,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0641209,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:54.338000Z",
"spacegroup": 221
},
{
"id": "mp-771693",
"created_at": "2022-09-04T14:45:18.516513Z",
"structure_string": "Ti1 Mn5 P6 O24\n1.0\n7.488416 -4.311693 0.000000\n7.488416 4.311693 0.000000\n5.005821 0.000000 7.043353\nTi Mn P O\n1 5 6 24\ndirect\n0.855268 0.855268 0.855268 Ti\n0.000456 0.000456 0.000456 Mn\n0.355912 0.355912 0.355912 Mn\n0.500773 0.500773 0.500773 Mn\n0.144867 0.144867 0.144867 Mn\n0.644345 0.644345 0.644345 Mn\n0.750646 0.042276 0.455814 P\n0.042276 0.455814 0.750646 P\n0.455814 0.750646 0.042276 P\n0.540833 0.251260 0.958628 P\n0.958628 0.540833 0.251260 P\n0.251260 0.958628 0.540833 P\n0.884545 0.486002 0.696045 O\n0.486002 0.696045 0.884545 O\n0.696045 0.884545 0.486002 O\n0.916904 0.058614 0.262829 O\n0.811253 0.995745 0.619876 O\n0.587815 0.236634 0.446550 O\n0.058614 0.262829 0.916904 O\n0.236634 0.446550 0.587815 O\n0.381969 0.195904 0.990449 O\n0.446550 0.587815 0.236634 O\n0.736180 0.084619 0.938681 O\n0.990449 0.381969 0.195904 O\n0.995745 0.619876 0.811253 O\n0.262829 0.916904 0.058614 O\n0.558172 0.414093 0.762363 O\n0.619876 0.811253 0.995745 O\n0.762363 0.558172 0.414093 O\n0.938681 0.736180 0.084619 O\n0.414093 0.762363 0.558172 O\n0.195904 0.990449 0.381969 O\n0.084619 0.938681 0.736180 O\n0.306683 0.115424 0.511572 O\n0.511572 0.306683 0.115424 O\n0.115424 0.511572 0.306683 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
"Ti",
"Mn",
"P",
"O"
],
"chemical_system": "Mn-O-P-Ti",
"density": 3.258024219151463,
"density_atomic": 0.07915079053495355,
"volume": 454.82805360108364,
"volume_molar": 7.608440445507084,
"formula_full": "Ti1 Mn5 P6 O24",
"formula_reduced": "TiMn5(PO4)6",
"formula_anonymous": "AB5C6D24",
"energy": -296.66941416,
"energy_per_atom": -8.24081706,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -271.84141416,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 20.9997867,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:56.393000Z",
"spacegroup": 146
},
{
"id": "mp-1193678",
"created_at": "2022-09-04T14:45:18.537566Z",
"structure_string": "Ta9 N3 O18\n1.0\n1.944600 10.462259 0.000000\n-1.944600 10.462259 0.000000\n0.000000 6.038491 10.416932\nTa N O\n9 3 18\ndirect\n0.999335 0.999335 0.000264 Ta\n0.815544 0.815544 0.000685 Ta\n0.182303 0.182303 0.001915 Ta\n0.919871 0.919871 0.632261 Ta\n0.081058 0.081058 0.373587 Ta\n0.104140 0.104140 0.627195 Ta\n0.891194 0.891194 0.374499 Ta\n0.709173 0.709173 0.369052 Ta\n0.289901 0.289901 0.633081 Ta\n0.828425 0.828425 0.590210 N\n0.173480 0.173480 0.403794 N\n0.024519 0.024519 0.580918 N\n0.627878 0.627878 0.581938 O\n0.374719 0.374719 0.414475 O\n0.402244 0.402244 0.625657 O\n0.599114 0.599114 0.370326 O\n0.205787 0.205787 0.619329 O\n0.794755 0.794755 0.380652 O\n0.754419 0.754419 0.190530 O\n0.246111 0.246111 0.811199 O\n0.290564 0.290564 0.001752 O\n0.708602 0.708602 0.998915 O\n0.097722 0.097722 0.989711 O\n0.901246 0.901246 0.009638 O\n0.976809 0.976809 0.412937 O\n0.127879 0.127879 0.188909 O\n0.870932 0.870932 0.812568 O\n0.499126 0.499126 0.001944 O\n0.949605 0.949605 0.196093 O\n0.048899 0.048899 0.805966 O\n",
"nsites": 30,
"nelements": 3,
"elements": [
"Ta",
"N",
"O"
],
"chemical_system": "N-O-Ta",
"density": 7.672837820167246,
"density_atomic": 0.07077757545004644,
"volume": 423.8630641024638,
"volume_molar": 8.508543449966465,
"formula_full": "Ta9 N3 O18",
"formula_reduced": "Ta3NO6",
"formula_anonymous": "AB3C6",
"energy": -311.59006252,
"energy_per_atom": -10.386335417333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -298.14106252,
"band_gap": 2.1419,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002993,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:59.107000Z",
"spacegroup": 8
},
{
"id": "mp-1112492",
"created_at": "2022-09-04T14:45:18.506387Z",
"structure_string": "Cs2 Tl1 Ga1 Br6\n1.0\n0.000000 5.772637 5.772637\n5.772637 0.000000 5.772637\n5.772637 5.772637 0.000000\nCs Tl Ga Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.500000 0.500000 0.500000 Tl\n0.000000 0.000000 0.000000 Ga\n0.776039 0.223961 0.223961 Br\n0.223961 0.223961 0.776039 Br\n0.223961 0.776039 0.776039 Br\n0.223961 0.776039 0.223961 Br\n0.776039 0.223961 0.776039 Br\n0.776039 0.776039 0.223961 Br\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Cs",
"Tl",
"Ga",
"Br"
],
"chemical_system": "Br-Cs-Ga-Tl",
"density": 4.39962777801952,
"density_atomic": 0.025992452459710675,
"volume": 384.72706703995686,
"volume_molar": 23.168805518965765,
"formula_full": "Cs2 Tl1 Ga1 Br6",
"formula_reduced": "Cs2TlGaBr6",
"formula_anonymous": "ABC2D6",
"energy": -32.40071851,
"energy_per_atom": -3.2400718509999997,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -29.19671851,
"band_gap": 1.7459,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005879,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:07.137000Z",
"spacegroup": 225
},
{
"id": "mp-1112360",
"created_at": "2022-09-04T14:45:18.526279Z",
"structure_string": "K2 Ti1 Hg1 F6\n1.0\n0.000000 4.806924 4.806924\n4.806924 0.000000 4.806924\n4.806924 4.806924 0.000000\nK Ti Hg F\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 K\n0.000000 0.000000 0.000000 Ti\n0.500000 0.500000 0.500000 Hg\n0.196770 0.196770 0.803230 F\n0.196770 0.803230 0.803230 F\n0.803230 0.803230 0.196770 F\n0.196770 0.803230 0.196770 F\n0.803230 0.196770 0.803230 F\n0.803230 0.196770 0.196770 F\n",
"nsites": 10,
"nelements": 4,
"elements": [
"K",
"Ti",
"Hg",
"F"
],
"chemical_system": "F-Hg-K-Ti",
"density": 3.2938605926311126,
"density_atomic": 0.0450161383683578,
"volume": 222.14255514704655,
"volume_molar": 13.377737358815768,
"formula_full": "K2 Ti1 Hg1 F6",
"formula_reduced": "K2TiHgF6",
"formula_anonymous": "ABC2D6",
"energy": -52.36802603999999,
"energy_per_atom": -5.236802603999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -49.59602604,
"band_gap": 2.1789,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0004453,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:58.266000Z",
"spacegroup": 225
},
{
"id": "mp-865446",
"created_at": "2022-09-04T14:45:18.545024Z",
"structure_string": "Lu2 Ag1 Hg1\n1.0\n0.000000 3.610704 3.610704\n3.610704 0.000000 3.610704\n3.610704 3.610704 0.000000\nLu Ag Hg\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Lu\n0.750000 0.750000 0.750000 Lu\n0.500000 0.500000 0.500000 Ag\n0.000000 0.000000 0.000000 Hg\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Lu",
"Ag",
"Hg"
],
"chemical_system": "Ag-Hg-Lu",
"density": 11.61256392363963,
"density_atomic": 0.04248683052856515,
"volume": 94.1468203261404,
"volume_molar": 14.174135102761165,
"formula_full": "Lu2 Ag1 Hg1",
"formula_reduced": "Lu2AgHg",
"formula_anonymous": "ABC2",
"energy": -13.83862206,
"energy_per_atom": -3.459655515,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -13.83862206,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0016164,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:58.527000Z",
"spacegroup": 225
}
]
}