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_magnetic&page=29",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_magnetic&page=27",
"results": [
{
"id": "mp-1209869",
"created_at": "2022-09-04T14:42:26.906751Z",
"structure_string": "Sm4 Ta24 Br52 O12\n1.0\n9.702871 0.000000 0.000000\n0.000000 9.702871 0.000000\n-4.851436 -4.851436 28.221522\nSm Ta Br O\n4 24 52 12\ndirect\n0.096149 0.096149 0.192298 Sm\n0.346149 0.846149 0.692298 Sm\n0.153851 0.653851 0.307702 Sm\n0.903851 0.903851 0.807702 Sm\n0.347781 0.292376 0.428615 Ta\n0.080833 0.136238 0.428615 Ta\n0.386238 0.097781 0.928615 Ta\n0.902219 0.613762 0.071385 Ta\n0.542376 0.830833 0.928615 Ta\n0.169167 0.457624 0.071385 Ta\n0.863762 0.919167 0.571385 Ta\n0.707624 0.652219 0.571385 Ta\n0.173891 0.745925 0.126421 Ta\n0.952530 0.380496 0.126421 Ta\n0.630496 0.923891 0.626421 Ta\n0.076109 0.369504 0.373579 Ta\n0.995925 0.702530 0.626421 Ta\n0.297470 0.004075 0.373579 Ta\n0.619504 0.047470 0.873579 Ta\n0.254075 0.826109 0.873579 Ta\n0.277882 0.250325 0.322471 Ta\n0.044590 0.072146 0.322471 Ta\n0.322146 0.027882 0.822471 Ta\n0.972118 0.677854 0.177529 Ta\n0.500325 0.794590 0.822471 Ta\n0.205410 0.499675 0.177529 Ta\n0.927854 0.955410 0.677529 Ta\n0.749675 0.722118 0.677529 Ta\n0.375925 0.375000 0.250000 Br\n0.874075 0.875000 0.250000 Br\n0.125000 0.125925 0.750000 Br\n0.625000 0.624075 0.750000 Br\n0.504484 0.380460 0.374239 Br\n0.869755 0.993779 0.374239 Br\n0.243779 0.254484 0.874239 Br\n0.745516 0.756221 0.125761 Br\n0.630460 0.619755 0.874239 Br\n0.380245 0.369540 0.125761 Br\n0.006221 0.130245 0.625761 Br\n0.619540 0.495516 0.625761 Br\n0.388902 0.713376 0.193377 Br\n0.804475 0.480000 0.193377 Br\n0.730000 0.138902 0.693377 Br\n0.861098 0.270000 0.306623 Br\n0.963376 0.554475 0.693377 Br\n0.445525 0.036624 0.306623 Br\n0.520000 0.195525 0.806623 Br\n0.286624 0.611098 0.806623 Br\n0.052160 0.212010 0.060163 Br\n0.008003 0.848154 0.060163 Br\n0.098154 0.802160 0.560163 Br\n0.197840 0.901846 0.439837 Br\n0.462010 0.758003 0.560163 Br\n0.241997 0.537990 0.439837 Br\n0.151846 0.991997 0.939837 Br\n0.787990 0.947840 0.939837 Br\n0.332474 0.663364 0.063253 Br\n0.730779 0.399890 0.063253 Br\n0.649890 0.082474 0.563253 Br\n0.917526 0.350110 0.436747 Br\n0.913364 0.480779 0.563253 Br\n0.519221 0.086636 0.436747 Br\n0.600110 0.269221 0.936747 Br\n0.336636 0.667526 0.936747 Br\n0.325173 0.325173 0.000000 Br\n0.674827 0.674827 0.000000 Br\n0.924827 0.075173 0.500000 Br\n0.575173 0.424827 0.500000 Br\n0.251792 0.251792 0.503583 Br\n0.501792 0.001792 0.003583 Br\n0.998208 0.498208 0.996417 Br\n0.748208 0.748208 0.496417 Br\n0.423491 0.744041 0.360869 Br\n0.937378 0.616828 0.360869 Br\n0.866828 0.173491 0.860869 Br\n0.826509 0.133172 0.139131 Br\n0.994041 0.687378 0.860869 Br\n0.312622 0.005959 0.139131 Br\n0.383172 0.062622 0.639131 Br\n0.255959 0.576509 0.639131 Br\n0.099149 0.322103 0.175565 O\n0.076415 0.853461 0.175565 O\n0.103461 0.849149 0.675565 O\n0.150851 0.896539 0.324435 O\n0.572103 0.826415 0.675565 O\n0.173585 0.427897 0.324435 O\n0.146539 0.923585 0.824435 O\n0.677897 0.900851 0.824435 O\n0.135603 0.135603 0.271206 O\n0.385603 0.885603 0.771206 O\n0.114397 0.614397 0.228794 O\n0.864397 0.864397 0.728794 O\n",
"nsites": 92,
"nelements": 4,
"elements": [
"Sm",
"Ta",
"Br",
"O"
],
"chemical_system": "Br-O-Sm-Ta",
"density": 5.806835033322262,
"density_atomic": 0.034626363246939885,
"volume": 2656.935102999317,
"volume_molar": 17.391779543964116,
"formula_full": "Sm4 Ta24 Br52 O12",
"formula_reduced": "SmTa6Br13O3",
"formula_anonymous": "AB3C6D13",
"energy": -615.2639909699999,
"energy_per_atom": -6.687652075760869,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -579.25199097,
"band_gap": 0.9378999999999996,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2e-07,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:50.011000Z",
"spacegroup": 98
},
{
"id": "mp-1196663",
"created_at": "2022-09-04T14:42:26.911868Z",
"structure_string": "La32 In8 Sb8 S72\n1.0\n10.369291 0.000000 0.000000\n0.000000 10.369291 0.000000\n0.000000 0.000000 28.448297\nLa In Sb S\n32 8 8 72\ndirect\n0.724252 0.059584 0.661590 La\n0.275748 0.940416 0.161590 La\n0.559584 0.775748 0.411590 La\n0.440416 0.224252 0.911590 La\n0.940416 0.275748 0.838410 La\n0.059584 0.724252 0.338410 La\n0.775748 0.559584 0.588410 La\n0.224252 0.440416 0.088410 La\n0.989646 0.351373 0.697668 La\n0.010354 0.648627 0.197668 La\n0.851373 0.510354 0.447668 La\n0.148627 0.489646 0.947668 La\n0.648627 0.010354 0.802332 La\n0.351373 0.989646 0.302332 La\n0.510354 0.851373 0.552332 La\n0.489646 0.148627 0.052332 La\n0.997236 0.231740 0.550897 La\n0.002764 0.768260 0.050897 La\n0.731740 0.502764 0.300897 La\n0.268260 0.497236 0.800897 La\n0.768260 0.002764 0.949103 La\n0.231740 0.997236 0.449103 La\n0.502764 0.731740 0.699103 La\n0.497236 0.268260 0.199103 La\n0.555681 0.229046 0.407955 La\n0.444319 0.770954 0.907955 La\n0.729046 0.944319 0.157955 La\n0.270954 0.055681 0.657955 La\n0.770954 0.444319 0.092045 La\n0.229046 0.555681 0.592045 La\n0.944319 0.729046 0.842045 La\n0.055681 0.270954 0.342045 La\n0.513381 0.297762 0.547086 In\n0.486619 0.702238 0.047086 In\n0.797762 0.986619 0.297086 In\n0.202238 0.013381 0.797086 In\n0.702238 0.486619 0.952914 In\n0.297762 0.513381 0.452914 In\n0.986619 0.797762 0.702914 In\n0.013381 0.202238 0.202914 In\n0.861221 0.007429 0.444161 Sb\n0.138779 0.992571 0.944161 Sb\n0.507429 0.638779 0.194161 Sb\n0.492571 0.361221 0.694161 Sb\n0.992571 0.138779 0.055839 Sb\n0.007429 0.861221 0.555839 Sb\n0.638779 0.507429 0.805839 Sb\n0.361221 0.492571 0.305839 Sb\n0.824218 0.009047 0.537882 S\n0.175782 0.990953 0.037882 S\n0.509047 0.675782 0.287882 S\n0.490953 0.324218 0.787882 S\n0.990953 0.175782 0.962118 S\n0.009047 0.824218 0.462118 S\n0.675782 0.509047 0.712118 S\n0.324218 0.490953 0.212118 S\n0.518453 0.314161 0.299940 S\n0.481547 0.685839 0.799940 S\n0.814161 0.981547 0.049940 S\n0.185839 0.018453 0.549940 S\n0.685839 0.481547 0.200060 S\n0.314161 0.518453 0.700060 S\n0.981547 0.814161 0.950060 S\n0.018453 0.185839 0.450060 S\n0.505645 0.486123 0.602668 S\n0.494355 0.513877 0.102668 S\n0.986123 0.994355 0.352668 S\n0.013877 0.005645 0.852668 S\n0.513877 0.494355 0.897332 S\n0.486123 0.505645 0.397332 S\n0.994355 0.986123 0.647332 S\n0.005645 0.013877 0.147332 S\n0.502174 0.104552 0.599086 S\n0.497826 0.895448 0.099086 S\n0.604552 0.997826 0.349086 S\n0.395448 0.002174 0.849086 S\n0.895448 0.497826 0.900914 S\n0.104552 0.502174 0.400914 S\n0.997826 0.604552 0.650914 S\n0.002174 0.395448 0.150914 S\n0.190161 0.809839 0.750000 S\n0.809839 0.190161 0.250000 S\n0.309839 0.309839 0.500000 S\n0.690161 0.690161 0.000000 S\n0.705974 0.306105 0.495862 S\n0.294026 0.693895 0.995862 S\n0.806105 0.794026 0.245862 S\n0.193895 0.205974 0.745862 S\n0.693895 0.294026 0.004138 S\n0.306105 0.705974 0.504138 S\n0.794026 0.806105 0.754138 S\n0.205974 0.193895 0.254138 S\n0.502987 0.002139 0.467848 S\n0.497013 0.997861 0.967848 S\n0.502139 0.997013 0.217848 S\n0.497861 0.002987 0.717848 S\n0.997861 0.497013 0.032152 S\n0.002139 0.502987 0.532152 S\n0.997013 0.502139 0.782152 S\n0.002987 0.497861 0.282152 S\n0.797468 0.325398 0.373687 S\n0.202532 0.674602 0.873687 S\n0.825398 0.702532 0.123687 S\n0.174602 0.297468 0.623687 S\n0.674602 0.202532 0.126313 S\n0.325398 0.797468 0.626313 S\n0.702532 0.825398 0.876313 S\n0.297468 0.174602 0.376313 S\n0.811556 0.298754 0.622674 S\n0.188444 0.701246 0.122674 S\n0.798754 0.688444 0.372674 S\n0.201246 0.311556 0.872674 S\n0.701246 0.188444 0.877326 S\n0.298754 0.811556 0.377326 S\n0.688444 0.798754 0.627326 S\n0.311556 0.201246 0.127326 S\n0.816890 0.183110 0.750000 S\n0.183110 0.816890 0.250000 S\n0.683110 0.683110 0.500000 S\n0.316890 0.316890 0.000000 S\n",
"nsites": 120,
"nelements": 4,
"elements": [
"La",
"In",
"Sb",
"S"
],
"chemical_system": "In-La-S-Sb",
"density": 4.693793145334563,
"density_atomic": 0.0392307713852773,
"volume": 3058.8233614247547,
"volume_molar": 15.350554035396858,
"formula_full": "La32 In8 Sb8 S72",
"formula_reduced": "La4InSbS9",
"formula_anonymous": "ABC4D9",
"energy": -739.96147425,
"energy_per_atom": -6.16634561875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -703.74547425,
"band_gap": 2.2196,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0086572,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:48.102000Z",
"spacegroup": 92
},
{
"id": "mp-1002223",
"created_at": "2022-09-04T14:42:27.316029Z",
"structure_string": "Dy1 P1\n1.0\n3.472089 0.000000 0.000000\n0.000000 3.472089 0.000000\n0.000000 0.000000 3.472089\nDy P\n1 1\ndirect\n0.000000 0.000000 0.000000 Dy\n0.500000 0.500000 0.500000 P\n",
"nsites": 2,
"nelements": 2,
"elements": [
"Dy",
"P"
],
"chemical_system": "Dy-P",
"density": 7.675357748842684,
"density_atomic": 0.047781243601249385,
"volume": 41.85742875783384,
"volume_molar": 12.603566391567368,
"formula_full": "Dy1 P1",
"formula_reduced": "DyP",
"formula_anonymous": "AB",
"energy": -12.1617803,
"energy_per_atom": -6.08089015,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -12.1617803,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0015685,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:51.282000Z",
"spacegroup": 221
},
{
"id": "mp-779000",
"created_at": "2022-09-04T14:42:26.904794Z",
"structure_string": "Rb16 Sb4 O16\n1.0\n7.184326 0.000000 0.000000\n0.000000 11.531308 0.000000\n0.000000 4.261725 10.867622\nRb Sb O\n16 4 16\ndirect\n0.683230 0.917569 0.713981 Rb\n0.172942 0.875069 0.607152 Rb\n0.386796 0.655608 0.922983 Rb\n0.816770 0.917569 0.213981 Rb\n0.327058 0.875069 0.107152 Rb\n0.916523 0.565883 0.797594 Rb\n0.113204 0.655608 0.422983 Rb\n0.416523 0.434117 0.702406 Rb\n0.583477 0.565883 0.297594 Rb\n0.886796 0.344392 0.577017 Rb\n0.083477 0.434117 0.202406 Rb\n0.672942 0.124931 0.892848 Rb\n0.183230 0.082431 0.786019 Rb\n0.613204 0.344392 0.077017 Rb\n0.827058 0.124931 0.392848 Rb\n0.316770 0.082431 0.286019 Rb\n0.618135 0.742102 0.512312 Sb\n0.881865 0.742102 0.012312 Sb\n0.118135 0.257898 0.987688 Sb\n0.381865 0.257898 0.487688 Sb\n0.038188 0.815523 0.858029 O\n0.833381 0.855012 0.497972 O\n0.487643 0.708686 0.673308 O\n0.461812 0.815523 0.358029 O\n0.666619 0.855012 0.997972 O\n0.731751 0.583484 0.523920 O\n0.231751 0.416516 0.976080 O\n0.012357 0.708686 0.173308 O\n0.987643 0.291314 0.826692 O\n0.768249 0.583484 0.023920 O\n0.268249 0.416516 0.476080 O\n0.333381 0.144988 0.002028 O\n0.538188 0.184477 0.641971 O\n0.512357 0.291314 0.326692 O\n0.166619 0.144988 0.502028 O\n0.961812 0.184477 0.141971 O\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Rb",
"Sb",
"O"
],
"chemical_system": "O-Rb-Sb",
"density": 3.8925881332099923,
"density_atomic": 0.03998557755053826,
"volume": 900.3246221590562,
"volume_molar": 15.060782234265696,
"formula_full": "Rb16 Sb4 O16",
"formula_reduced": "Rb4SbO4",
"formula_anonymous": "AB4C4",
"energy": -171.34763087,
"energy_per_atom": -4.759656413055556,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -160.35563087,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.0095423,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:45.515000Z",
"spacegroup": 14
},
{
"id": "mp-558607",
"created_at": "2022-09-04T14:42:26.195772Z",
"structure_string": "K6 B2 Sb8 O26\n1.0\n7.233097 0.000000 0.000000\n3.328888 6.547930 0.000000\n2.302018 0.922795 13.230137\nK B Sb O\n6 2 8 26\ndirect\n0.705713 0.215626 0.693896 K\n0.099147 0.604511 0.558408 K\n0.309169 0.780827 0.031030 K\n0.294287 0.784374 0.306104 K\n0.690831 0.219173 0.968970 K\n0.900853 0.395489 0.441592 K\n0.841360 0.731224 0.976735 B\n0.158640 0.268776 0.023265 B\n0.682570 0.691196 0.787018 Sb\n0.162425 0.210525 0.790671 Sb\n0.831711 0.292531 0.206631 Sb\n0.837575 0.789475 0.209329 Sb\n0.168289 0.707469 0.793369 Sb\n0.317430 0.308804 0.212982 Sb\n0.579740 0.065753 0.394491 Sb\n0.420260 0.934247 0.605509 Sb\n0.536632 0.012599 0.251023 O\n0.838346 0.804901 0.361111 O\n0.740908 0.225248 0.350742 O\n0.138665 0.604111 0.192642 O\n0.552641 0.383476 0.158551 O\n0.677936 0.751153 0.927813 O\n0.259092 0.774752 0.649258 O\n0.050131 0.654114 0.935955 O\n0.161654 0.195099 0.638889 O\n0.447359 0.616524 0.841449 O\n0.861335 0.395889 0.807358 O\n0.269893 0.419549 0.752812 O\n0.675213 0.673124 0.637899 O\n0.730107 0.580451 0.247188 O\n0.592941 0.085143 0.538858 O\n0.897867 0.789929 0.738934 O\n0.949869 0.345886 0.064045 O\n0.772138 0.818730 0.068747 O\n0.322064 0.248847 0.072187 O\n0.062368 0.995431 0.832137 O\n0.102133 0.210071 0.261066 O\n0.937632 0.004569 0.167863 O\n0.407059 0.914857 0.461142 O\n0.227862 0.181270 0.931253 O\n0.463368 0.987401 0.748977 O\n0.324787 0.326876 0.362101 O\n",
"nsites": 42,
"nelements": 4,
"elements": [
"K",
"B",
"Sb",
"O"
],
"chemical_system": "B-K-O-Sb",
"density": 4.362738058975515,
"density_atomic": 0.0670280572219925,
"volume": 626.6032724311071,
"volume_molar": 8.984507398230368,
"formula_full": "K6 B2 Sb8 O26",
"formula_reduced": "K3BSb4O13",
"formula_anonymous": "AB3C4D13",
"energy": -270.82750191,
"energy_per_atom": -6.448273855000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -252.96550191,
"band_gap": 1.8499,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0027162,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:46.026000Z",
"spacegroup": 2
},
{
"id": "mp-27473",
"created_at": "2022-09-04T14:42:25.949558Z",
"structure_string": "Sb8 Te4 F56\n1.0\n14.565431 0.000000 0.000000\n0.000000 7.611064 0.000000\n0.000000 0.262764 9.999465\nSb Te F\n8 4 56\ndirect\n0.108263 0.666217 0.269441 Sb\n0.608263 0.333783 0.230559 Sb\n0.891737 0.333783 0.730559 Sb\n0.391737 0.666217 0.769441 Sb\n0.944289 0.097325 0.241413 Sb\n0.444289 0.902675 0.258587 Sb\n0.055711 0.902675 0.758587 Sb\n0.555711 0.097325 0.741413 Sb\n0.730333 0.783058 0.026161 Te\n0.230333 0.216942 0.473839 Te\n0.269667 0.216942 0.973839 Te\n0.769667 0.783058 0.526161 Te\n0.022938 0.529325 0.175864 F\n0.522938 0.470675 0.324136 F\n0.977062 0.470675 0.824136 F\n0.477062 0.529325 0.675864 F\n0.183871 0.831522 0.357751 F\n0.683871 0.168478 0.142249 F\n0.816129 0.168478 0.642249 F\n0.316129 0.831522 0.857751 F\n0.038620 0.643365 0.428073 F\n0.538620 0.356635 0.071927 F\n0.961380 0.356635 0.571927 F\n0.461380 0.643365 0.928073 F\n0.828176 0.632447 0.408739 F\n0.328176 0.367553 0.091261 F\n0.171824 0.367553 0.591261 F\n0.671824 0.632447 0.908739 F\n0.713770 0.899227 0.379267 F\n0.213770 0.100773 0.120733 F\n0.286230 0.100773 0.620733 F\n0.786230 0.899227 0.879267 F\n0.668096 0.635092 0.540163 F\n0.168096 0.364908 0.959837 F\n0.331904 0.364908 0.459837 F\n0.831904 0.635092 0.040163 F\n0.649178 0.964955 0.648826 F\n0.149178 0.035045 0.851174 F\n0.350822 0.035045 0.351174 F\n0.850822 0.964955 0.148826 F\n0.598246 0.980659 0.903326 F\n0.098246 0.019341 0.596674 F\n0.401754 0.019341 0.096674 F\n0.901754 0.980659 0.403326 F\n0.316114 0.461798 0.816960 F\n0.816114 0.538202 0.683040 F\n0.683886 0.538202 0.183040 F\n0.183886 0.461798 0.316960 F\n0.505997 0.172884 0.576097 F\n0.005997 0.827116 0.923903 F\n0.494003 0.827116 0.423903 F\n0.994003 0.172884 0.076097 F\n0.452629 0.182582 0.837639 F\n0.952629 0.817418 0.662361 F\n0.547371 0.817418 0.162361 F\n0.047371 0.182582 0.337639 F\n0.632064 0.292675 0.765603 F\n0.132064 0.707325 0.734397 F\n0.367936 0.707325 0.234397 F\n0.867936 0.292675 0.265603 F\n0.476834 0.877119 0.716702 F\n0.976834 0.122881 0.783298 F\n0.523166 0.122881 0.283298 F\n0.023166 0.877119 0.216702 F\n0.325618 0.713260 0.610160 F\n0.825618 0.286740 0.889840 F\n0.674382 0.286740 0.389840 F\n0.174382 0.713260 0.110160 F\n",
"nsites": 68,
"nelements": 3,
"elements": [
"Sb",
"Te",
"F"
],
"chemical_system": "F-Sb-Te",
"density": 3.8174170572659003,
"density_atomic": 0.06134277718950072,
"volume": 1108.5249660271122,
"volume_molar": 9.81719614910219,
"formula_full": "Sb8 Te4 F56",
"formula_reduced": "Sb2TeF14",
"formula_anonymous": "AB2C14",
"energy": -327.66740554,
"energy_per_atom": -4.818638316764706,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -301.79540554,
"band_gap": 4.193,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:48.062000Z",
"spacegroup": 14
},
{
"id": "mp-1210955",
"created_at": "2022-09-04T14:42:26.378316Z",
"structure_string": "Mg24 Te20 O64\n1.0\n10.403916 0.000000 0.000000\n0.000000 11.221231 0.000000\n0.000000 0.000000 13.089130\nMg Te O\n24 20 64\ndirect\n0.069306 0.749052 0.506756 Mg\n0.930694 0.250948 0.493244 Mg\n0.930694 0.750948 0.006756 Mg\n0.569306 0.250948 0.493244 Mg\n0.069306 0.249052 0.993244 Mg\n0.430694 0.749052 0.506756 Mg\n0.430694 0.249052 0.993244 Mg\n0.569306 0.750948 0.006756 Mg\n0.091182 0.749816 0.769822 Mg\n0.908818 0.250184 0.230178 Mg\n0.908818 0.750184 0.269822 Mg\n0.591182 0.250184 0.230178 Mg\n0.091182 0.249816 0.730178 Mg\n0.408818 0.749816 0.769822 Mg\n0.408818 0.249816 0.730178 Mg\n0.591182 0.750184 0.269822 Mg\n0.574539 0.515674 0.606336 Mg\n0.425461 0.484326 0.393664 Mg\n0.425461 0.984326 0.106336 Mg\n0.074539 0.484326 0.393664 Mg\n0.574539 0.015674 0.893664 Mg\n0.925461 0.515674 0.606336 Mg\n0.925461 0.015674 0.893664 Mg\n0.074539 0.984326 0.106336 Mg\n0.250000 0.697860 0.316874 Te\n0.750000 0.302140 0.683126 Te\n0.750000 0.802140 0.816874 Te\n0.250000 0.197860 0.183126 Te\n0.250000 0.534576 0.636538 Te\n0.750000 0.465424 0.363462 Te\n0.750000 0.965424 0.136538 Te\n0.250000 0.034576 0.863462 Te\n0.250000 0.720007 0.006618 Te\n0.750000 0.279993 0.993382 Te\n0.750000 0.779993 0.506618 Te\n0.250000 0.220007 0.493382 Te\n0.038601 0.508568 0.136897 Te\n0.961399 0.491432 0.863103 Te\n0.961399 0.991432 0.636897 Te\n0.538601 0.491432 0.863103 Te\n0.038601 0.008568 0.363103 Te\n0.461399 0.508568 0.136897 Te\n0.461399 0.008568 0.363103 Te\n0.538601 0.991432 0.636897 Te\n0.079401 0.863039 0.643629 O\n0.920599 0.136961 0.356371 O\n0.920599 0.636961 0.143629 O\n0.579401 0.136961 0.356371 O\n0.079401 0.363039 0.856371 O\n0.420599 0.863039 0.643629 O\n0.420599 0.363039 0.856371 O\n0.579401 0.636961 0.143629 O\n0.556244 0.825982 0.850275 O\n0.443756 0.174018 0.149725 O\n0.443756 0.674018 0.350275 O\n0.056244 0.174018 0.149725 O\n0.556244 0.325982 0.649725 O\n0.943756 0.825982 0.850275 O\n0.943756 0.325982 0.649725 O\n0.056244 0.674018 0.350275 O\n0.250000 0.282330 0.054309 O\n0.750000 0.717670 0.945691 O\n0.750000 0.217670 0.554309 O\n0.250000 0.782330 0.445691 O\n0.250000 0.777096 0.868624 O\n0.750000 0.222904 0.131376 O\n0.750000 0.722904 0.368624 O\n0.250000 0.277096 0.631376 O\n0.110832 0.560113 0.541761 O\n0.889168 0.439887 0.458239 O\n0.889168 0.939887 0.041761 O\n0.610832 0.439887 0.458239 O\n0.110832 0.060113 0.958239 O\n0.389168 0.560113 0.541761 O\n0.389168 0.060113 0.958239 O\n0.610832 0.939887 0.041761 O\n0.250000 0.692949 0.682905 O\n0.750000 0.307051 0.317095 O\n0.750000 0.807051 0.182905 O\n0.250000 0.192949 0.817095 O\n0.043125 0.603747 0.951107 O\n0.956875 0.396253 0.048893 O\n0.956875 0.896253 0.451107 O\n0.543125 0.396253 0.048893 O\n0.043125 0.103747 0.548893 O\n0.456875 0.603747 0.951107 O\n0.456875 0.103747 0.548893 O\n0.543125 0.896253 0.451107 O\n0.015719 0.576718 0.743024 O\n0.984281 0.423282 0.256976 O\n0.984281 0.923282 0.243024 O\n0.515719 0.423282 0.256976 O\n0.015719 0.076718 0.756976 O\n0.484281 0.576718 0.743024 O\n0.484281 0.076718 0.756976 O\n0.515719 0.923282 0.243024 O\n0.610696 0.686261 0.555259 O\n0.389304 0.313739 0.444741 O\n0.389304 0.813739 0.055259 O\n0.110696 0.313739 0.444741 O\n0.610696 0.186261 0.944741 O\n0.889304 0.686261 0.555259 O\n0.889304 0.186261 0.944741 O\n0.110696 0.813739 0.055259 O\n0.250000 0.526736 0.333437 O\n0.750000 0.473264 0.666563 O\n0.750000 0.973264 0.833437 O\n0.250000 0.026736 0.166563 O\n",
"nsites": 108,
"nelements": 3,
"elements": [
"Mg",
"Te",
"O"
],
"chemical_system": "Mg-O-Te",
"density": 4.519800868494332,
"density_atomic": 0.07067659763739327,
"volume": 1528.0871407264774,
"volume_molar": 8.52069986574146,
"formula_full": "Mg24 Te20 O64",
"formula_reduced": "Mg6Te5O16",
"formula_anonymous": "A5B6C16",
"energy": -659.5182037899999,
"energy_per_atom": -6.106650035092592,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -615.55020379,
"band_gap": 3.1431000000000004,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.83e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:47.377000Z",
"spacegroup": 62
},
{
"id": "mp-1182775",
"created_at": "2022-09-04T14:42:26.200589Z",
"structure_string": "H68 Ru4 N24 Cl12 O8\n1.0\n7.445814 0.000000 0.000000\n0.000000 12.629988 0.000000\n0.000000 0.000000 18.893673\nH Ru N Cl O\n68 4 24 12 8\ndirect\n0.357641 0.992689 0.788749 H\n0.857641 0.007311 0.211251 H\n0.857641 0.507311 0.288749 H\n0.357641 0.492689 0.711251 H\n0.227696 0.351639 0.822649 H\n0.727696 0.648361 0.177351 H\n0.727696 0.148361 0.322649 H\n0.227696 0.851639 0.677351 H\n0.001666 0.111605 0.569739 H\n0.501666 0.888395 0.430261 H\n0.501666 0.388395 0.069739 H\n0.001666 0.611605 0.930261 H\n0.960664 0.089605 0.484621 H\n0.460664 0.910395 0.515379 H\n0.460664 0.410395 0.984621 H\n0.960664 0.589605 0.015379 H\n0.123651 0.296071 0.456970 H\n0.623651 0.703929 0.543030 H\n0.623651 0.203929 0.956970 H\n0.123651 0.796071 0.043030 H\n0.410775 0.159980 0.486564 H\n0.910775 0.840020 0.513436 H\n0.910775 0.340020 0.986564 H\n0.410775 0.659980 0.013436 H\n0.796085 0.113599 0.540229 H\n0.296085 0.886401 0.459771 H\n0.296085 0.386401 0.040229 H\n0.796085 0.613599 0.959771 H\n0.419305 0.108187 0.575237 H\n0.919305 0.891813 0.424763 H\n0.919305 0.391813 0.075237 H\n0.419305 0.608187 0.924763 H\n0.879664 0.390807 0.619503 H\n0.379664 0.609193 0.380497 H\n0.379664 0.109193 0.119503 H\n0.879664 0.890807 0.880497 H\n0.901044 0.462293 0.695568 H\n0.401044 0.537707 0.304432 H\n0.401044 0.037707 0.195568 H\n0.901044 0.962293 0.804432 H\n0.162038 0.338679 0.793794 H\n0.662038 0.661321 0.206206 H\n0.662038 0.161321 0.293794 H\n0.162038 0.838679 0.706206 H\n0.620910 0.244378 0.808200 H\n0.120910 0.755622 0.191800 H\n0.120910 0.255622 0.308200 H\n0.620910 0.744378 0.691800 H\n0.583367 0.174349 0.730945 H\n0.083367 0.825651 0.269055 H\n0.083367 0.325651 0.230945 H\n0.583367 0.674349 0.769055 H\n0.925613 0.121277 0.719804 H\n0.425613 0.878723 0.280196 H\n0.425613 0.378723 0.219804 H\n0.925613 0.621277 0.780196 H\n0.808805 0.330291 0.472259 H\n0.308805 0.669709 0.527741 H\n0.308805 0.169709 0.972259 H\n0.808805 0.830291 0.027741 H\n0.878781 0.429680 0.421067 H\n0.378781 0.570320 0.578933 H\n0.378781 0.070320 0.921067 H\n0.878781 0.929680 0.078933 H\n0.752127 0.453055 0.490398 H\n0.252127 0.546945 0.509602 H\n0.252127 0.046945 0.990398 H\n0.752127 0.953055 0.009602 H\n0.099829 0.631983 0.300267 Ru\n0.599829 0.368017 0.699733 Ru\n0.599829 0.868017 0.800267 Ru\n0.099829 0.131983 0.199733 Ru\n0.273411 0.099054 0.949926 N\n0.773411 0.900946 0.050074 N\n0.773411 0.400946 0.449926 N\n0.273411 0.599054 0.550074 N\n0.924786 0.134227 0.527451 N\n0.424786 0.865773 0.472549 N\n0.424786 0.365773 0.027451 N\n0.924786 0.634227 0.972549 N\n0.453882 0.163175 0.537699 N\n0.953882 0.836825 0.462301 N\n0.953882 0.336825 0.037699 N\n0.453882 0.663175 0.962301 N\n0.819192 0.416920 0.664734 N\n0.319192 0.583080 0.335266 N\n0.319192 0.083080 0.164734 N\n0.819192 0.916920 0.835266 N\n0.598995 0.246588 0.754987 N\n0.098995 0.753412 0.245013 N\n0.098995 0.253412 0.254987 N\n0.598995 0.746588 0.745013 N\n0.511443 0.257005 0.559330 N\n0.011443 0.742995 0.440670 N\n0.011443 0.242995 0.059330 N\n0.511443 0.757005 0.940670 N\n0.098512 0.128096 0.713829 Cl\n0.598512 0.871904 0.286171 Cl\n0.598512 0.371904 0.213829 Cl\n0.098512 0.628096 0.786171 Cl\n0.759926 0.172329 0.920189 Cl\n0.259926 0.827671 0.079811 Cl\n0.259926 0.327671 0.420189 Cl\n0.759926 0.672329 0.579811 Cl\n0.630345 0.478234 0.801461 Cl\n0.130345 0.521766 0.198539 Cl\n0.130345 0.021766 0.301461 Cl\n0.630345 0.978234 0.698539 Cl\n0.383961 0.439431 0.674872 O\n0.883961 0.560569 0.325128 O\n0.883961 0.060569 0.174872 O\n0.383961 0.939431 0.825128 O\n0.544285 0.754181 0.875048 O\n0.044285 0.245819 0.124952 O\n0.044285 0.745819 0.375048 O\n0.544285 0.254181 0.624952 O\n",
"nsites": 116,
"nelements": 5,
"elements": [
"H",
"Ru",
"N",
"Cl",
"O"
],
"chemical_system": "Cl-H-N-O-Ru",
"density": 1.2732861540894633,
"density_atomic": 0.06528696403646679,
"volume": 1776.7712392815029,
"volume_molar": 9.224109052821424,
"formula_full": "H68 Ru4 N24 Cl12 O8",
"formula_reduced": "H17RuN6Cl3O2",
"formula_anonymous": "AB2C3D6E17",
"energy": -583.4240224600001,
"energy_per_atom": -5.029517435000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -561.89602246,
"band_gap": 1.5332,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0045392,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:47.113000Z",
"spacegroup": 33
},
{
"id": "mp-1235867",
"created_at": "2022-09-04T14:42:26.379061Z",
"structure_string": "Ba6 Li1 Nb2 Ir1 Cl2 O12\n1.0\n5.963607 0.000019 -0.000097\n-2.981787 5.164628 -0.000024\n-0.000091 -0.000152 15.559775\nBa Li Nb Ir Cl O\n6 1 2 1 2 12\ndirect\n0.333364 0.666692 0.380871 Ba\n0.333321 0.666656 0.787246 Ba\n0.666649 0.333319 0.640524 Ba\n0.666670 0.333337 0.918687 Ba\n0.333347 0.666678 0.035941 Ba\n0.666673 0.333339 0.207197 Ba\n0.333321 0.666657 0.209443 Li\n0.999999 0.999999 0.817329 Nb\n0.000000 0.000001 0.182869 Nb\n0.000004 0.000001 0.001057 Ir\n0.666668 0.333331 0.425285 Cl\n0.333327 0.666663 0.581633 Cl\n0.154898 0.309793 0.912971 O\n0.326965 0.163483 0.759014 O\n0.163999 0.327998 0.246937 O\n0.836508 0.673028 0.759011 O\n0.836510 0.163479 0.759012 O\n0.848269 0.696534 0.088329 O\n0.163994 0.836000 0.246933 O\n0.303473 0.151737 0.088335 O\n0.848271 0.151735 0.088331 O\n0.690208 0.845103 0.912968 O\n0.671999 0.835999 0.246928 O\n0.154897 0.845104 0.912970 O\n",
"nsites": 24,
"nelements": 6,
"elements": [
"Ba",
"Li",
"Nb",
"Ir",
"Cl",
"O"
],
"chemical_system": "Ba-Cl-Ir-Li-Nb-O",
"density": 5.099822209166749,
"density_atomic": 0.0500793944739541,
"volume": 479.2390213999535,
"volume_molar": 12.025186852313219,
"formula_full": "Ba6 Li1 Nb2 Ir1 Cl2 O12",
"formula_reduced": "Ba6LiNb2Ir(ClO6)2",
"formula_anonymous": "ABC2D2E6F12",
"energy": -173.49241399000002,
"energy_per_atom": -7.228850582916667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -164.02041399,
"band_gap": 1.5421999999999998,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:48.293000Z",
"spacegroup": 156
},
{
"id": "mp-1099712",
"created_at": "2022-09-04T14:42:37.634502Z",
"structure_string": "K5 Na3 Ta2 Nb6 O24\n1.0\n5.698926 -5.699245 0.000000\n5.698926 5.699245 0.000000\n0.000000 0.000000 8.058155\nK Na Ta Nb O\n5 3 2 6 24\ndirect\n0.749902 0.250098 0.000000 K\n0.250080 0.250082 0.000000 K\n0.749918 0.749920 0.000000 K\n0.250092 0.749908 0.000000 K\n0.250087 0.749913 0.500000 K\n0.750002 0.249998 0.500000 Na\n0.250003 0.250004 0.500000 Na\n0.749996 0.749997 0.500000 Na\n0.999766 0.000234 0.749305 Ta\n0.999766 0.000234 0.250695 Ta\n0.500217 0.000218 0.749334 Nb\n0.500217 0.000218 0.250666 Nb\n0.999782 0.499783 0.749334 Nb\n0.999782 0.499783 0.250666 Nb\n0.500222 0.499778 0.749338 Nb\n0.500222 0.499778 0.250662 Nb\n0.999916 0.248820 0.748351 O\n0.999916 0.248820 0.251649 O\n0.500082 0.249894 0.748362 O\n0.500082 0.249894 0.251638 O\n0.999211 0.751197 0.749034 O\n0.999211 0.751197 0.250966 O\n0.500785 0.750106 0.749051 O\n0.500785 0.750106 0.250949 O\n0.751180 0.000084 0.748351 O\n0.751180 0.000084 0.251649 O\n0.248803 0.000789 0.749034 O\n0.248803 0.000789 0.250966 O\n0.750106 0.499918 0.748362 O\n0.750106 0.499918 0.251638 O\n0.249894 0.499215 0.749051 O\n0.249894 0.499215 0.250949 O\n0.999908 0.000092 0.000000 O\n0.999224 0.000776 0.500000 O\n0.500089 0.000084 0.000000 O\n0.500767 0.000764 0.500000 O\n0.999916 0.499911 0.000000 O\n0.999236 0.499233 0.500000 O\n0.500083 0.499917 0.000000 O\n0.500772 0.499228 0.500000 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
"K",
"Na",
"Ta",
"Nb",
"O"
],
"chemical_system": "K-Na-Nb-O-Ta",
"density": 4.973457192802197,
"density_atomic": 0.07641595308961605,
"volume": 523.4509076015894,
"volume_molar": 7.880737616316314,
"formula_full": "K5 Na3 Ta2 Nb6 O24",
"formula_reduced": "K5Na3Ta2Nb6O24",
"formula_anonymous": "A2B3C5D6E24",
"energy": -328.08256633,
"energy_per_atom": -8.20206415825,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -311.59456633,
"band_gap": 1.4727,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0001144,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:08.846000Z",
"spacegroup": 38
},
{
"id": "mp-546500",
"created_at": "2022-09-04T14:42:25.940667Z",
"structure_string": "Na1 C1 N1 O1\n1.0\n5.174644 -1.836294 0.000000\n5.174644 1.836294 0.000000\n4.523009 0.000000 3.113086\nNa C N O\n1 1 1 1\ndirect\n0.505240 0.505240 0.505240 Na\n0.000782 0.000782 0.000782 C\n0.922202 0.922202 0.922202 N\n0.081775 0.081775 0.081775 O\n",
"nsites": 4,
"nelements": 4,
"elements": [
"Na",
"C",
"N",
"O"
],
"chemical_system": "C-N-Na-O",
"density": 1.8245784368938673,
"density_atomic": 0.06761081718436945,
"volume": 59.16213065569538,
"volume_molar": 8.907066961752717,
"formula_full": "Na1 C1 N1 O1",
"formula_reduced": "NaCNO",
"formula_anonymous": "ABCD",
"energy": -28.68240151,
"energy_per_atom": -7.1706003775,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -27.63440151,
"band_gap": 4.4323,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001469,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:44.043000Z",
"spacegroup": 160
},
{
"id": "mp-555065",
"created_at": "2022-09-04T14:42:27.823294Z",
"structure_string": "Li2 Er2 P8 O24\n1.0\n3.556280 8.181498 0.000000\n-3.556280 8.181498 0.000000\n0.000000 5.646340 7.795798\nLi Er P O\n2 2 8 24\ndirect\n0.706566 0.293434 0.750000 Li\n0.293434 0.706566 0.250000 Li\n0.203226 0.796774 0.750000 Er\n0.796774 0.203226 0.250000 Er\n0.003592 0.705794 0.193118 P\n0.586430 0.687020 0.883731 P\n0.294206 0.996408 0.306882 P\n0.413570 0.312980 0.116269 P\n0.996408 0.294206 0.806882 P\n0.687020 0.586430 0.383731 P\n0.312980 0.413570 0.616269 P\n0.705794 0.003592 0.693118 P\n0.151208 0.990219 0.275234 O\n0.563507 0.568322 0.072031 O\n0.822888 0.667691 0.348228 O\n0.436493 0.431678 0.927969 O\n0.176630 0.600864 0.684389 O\n0.756974 0.991904 0.521991 O\n0.431678 0.436493 0.427969 O\n0.332309 0.177112 0.151772 O\n0.991904 0.756974 0.021991 O\n0.472429 0.216472 0.734051 O\n0.527571 0.783528 0.265949 O\n0.990219 0.151208 0.775234 O\n0.667691 0.822888 0.848228 O\n0.783528 0.527571 0.765949 O\n0.243026 0.008096 0.478009 O\n0.568322 0.563507 0.572031 O\n0.216472 0.472429 0.234051 O\n0.177112 0.332309 0.651772 O\n0.823370 0.399136 0.315611 O\n0.848792 0.009781 0.724766 O\n0.008096 0.243026 0.978009 O\n0.009781 0.848792 0.224766 O\n0.600864 0.176630 0.184389 O\n0.399136 0.823370 0.815611 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
"Li",
"Er",
"P",
"O"
],
"chemical_system": "Er-Li-O-P",
"density": 3.5878450459189675,
"density_atomic": 0.07935661815941818,
"volume": 453.6483639925306,
"volume_molar": 7.58870639862982,
"formula_full": "Li2 Er2 P8 O24",
"formula_reduced": "LiEr(PO3)4",
"formula_anonymous": "ABC4D12",
"energy": -280.42395063,
"energy_per_atom": -7.789554184166666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -263.93595063,
"band_gap": 5.9275,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0015938,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:53.455000Z",
"spacegroup": 15
}
]
}