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=56",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_stable&page=54",
"results": [
{
"id": "mp-569026",
"created_at": "2022-09-04T14:46:38.910896Z",
"structure_string": "Nb20 Se80 I6\n1.0\n9.787103 0.000000 0.000000\n0.000000 9.787103 0.000000\n0.000000 0.000000 32.353316\nNb Se I\n20 80 6\ndirect\n0.500000 0.000000 0.951039 Nb\n0.000000 0.500000 0.250000 Nb\n0.500000 0.000000 0.849112 Nb\n0.500000 0.000000 0.048961 Nb\n0.000000 0.500000 0.951039 Nb\n0.000000 0.500000 0.548961 Nb\n0.000000 0.500000 0.451039 Nb\n0.000000 0.500000 0.750000 Nb\n0.500000 0.000000 0.548961 Nb\n0.500000 0.000000 0.150888 Nb\n0.500000 0.000000 0.250000 Nb\n0.500000 0.000000 0.451039 Nb\n0.000000 0.500000 0.849112 Nb\n0.500000 0.000000 0.750000 Nb\n0.000000 0.500000 0.150888 Nb\n0.500000 0.000000 0.650888 Nb\n0.000000 0.500000 0.650888 Nb\n0.500000 0.000000 0.349112 Nb\n0.000000 0.500000 0.349112 Nb\n0.000000 0.500000 0.048961 Nb\n0.963770 0.715043 0.302550 Se\n0.790001 0.449452 0.103177 Se\n0.187068 0.380618 0.796246 Se\n0.619382 0.812932 0.703754 Se\n0.104095 0.304901 0.500000 Se\n0.320125 0.125284 0.596904 Se\n0.715043 0.963770 0.802550 Se\n0.449452 0.209999 0.103177 Se\n0.781425 0.517483 0.000000 Se\n0.619382 0.187068 0.203754 Se\n0.715043 0.963770 0.197450 Se\n0.187068 0.619382 0.703754 Se\n0.812932 0.380618 0.703754 Se\n0.695099 0.104095 0.500000 Se\n0.482517 0.218575 0.500000 Se\n0.449452 0.790001 0.396823 Se\n0.550548 0.209999 0.603177 Se\n0.284957 0.036230 0.802550 Se\n0.715043 0.036230 0.302550 Se\n0.679875 0.125284 0.903096 Se\n0.874716 0.320125 0.596904 Se\n0.550548 0.790001 0.103177 Se\n0.874716 0.320125 0.403096 Se\n0.304901 0.895905 0.500000 Se\n0.320125 0.874716 0.096904 Se\n0.284957 0.036230 0.197450 Se\n0.812932 0.380618 0.296246 Se\n0.218575 0.482517 0.000000 Se\n0.125284 0.320125 0.096904 Se\n0.209999 0.449452 0.396823 Se\n0.036230 0.284957 0.697450 Se\n0.284957 0.963770 0.697450 Se\n0.284957 0.963770 0.302550 Se\n0.812932 0.619382 0.203754 Se\n0.036230 0.284957 0.302550 Se\n0.036230 0.715043 0.802550 Se\n0.517483 0.218575 0.000000 Se\n0.380618 0.812932 0.203754 Se\n0.125284 0.679875 0.403096 Se\n0.874716 0.679875 0.096904 Se\n0.380618 0.812932 0.796246 Se\n0.320125 0.125284 0.403096 Se\n0.679875 0.125284 0.096904 Se\n0.550548 0.790001 0.896823 Se\n0.104095 0.695099 0.000000 Se\n0.781425 0.482517 0.500000 Se\n0.812932 0.619382 0.796246 Se\n0.380618 0.187068 0.296246 Se\n0.482517 0.781425 0.000000 Se\n0.209999 0.449452 0.603177 Se\n0.209999 0.550548 0.103177 Se\n0.449452 0.790001 0.603177 Se\n0.790001 0.550548 0.396823 Se\n0.895905 0.695099 0.500000 Se\n0.715043 0.036230 0.697450 Se\n0.790001 0.550548 0.603177 Se\n0.619382 0.187068 0.796246 Se\n0.790001 0.449452 0.896823 Se\n0.963770 0.284957 0.802550 Se\n0.125284 0.679875 0.596904 Se\n0.209999 0.550548 0.896823 Se\n0.304901 0.104095 0.000000 Se\n0.874716 0.679875 0.903096 Se\n0.449452 0.209999 0.896823 Se\n0.187068 0.380618 0.203754 Se\n0.679875 0.874716 0.403096 Se\n0.036230 0.715043 0.197450 Se\n0.550548 0.209999 0.396823 Se\n0.963770 0.284957 0.197450 Se\n0.679875 0.874716 0.596904 Se\n0.187068 0.619382 0.296246 Se\n0.517483 0.781425 0.500000 Se\n0.380618 0.187068 0.703754 Se\n0.125284 0.320125 0.903096 Se\n0.695099 0.895905 0.000000 Se\n0.963770 0.715043 0.697450 Se\n0.218575 0.517483 0.500000 Se\n0.320125 0.874716 0.903096 Se\n0.619382 0.812932 0.296246 Se\n0.895905 0.304901 0.000000 Se\n0.000000 0.000000 0.580369 I\n0.000000 0.000000 0.419631 I\n0.000000 0.000000 0.919631 I\n0.000000 0.000000 0.080369 I\n0.500000 0.500000 0.250000 I\n0.500000 0.500000 0.750000 I\n",
"nsites": 106,
"nelements": 3,
"elements": [
"Nb",
"Se",
"I"
],
"chemical_system": "I-Nb-Se",
"density": 4.788311164093919,
"density_atomic": 0.0342041457140273,
"volume": 3099.039540009001,
"volume_molar": 17.60646446296213,
"formula_full": "Nb20 Se80 I6",
"formula_reduced": "Nb10Se40I3",
"formula_anonymous": "A3B10C40",
"energy": -552.76174962,
"energy_per_atom": -5.214733486981133,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -550.48774962,
"band_gap": 0.1440000000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.4245604,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:43.142000Z",
"spacegroup": 124
},
{
"id": "mp-1028520",
"created_at": "2022-09-04T14:46:39.834976Z",
"structure_string": "Te4 Mo1 W3 S4\n1.0\n1.679241 -2.908531 0.000000\n1.679241 2.908531 0.000000\n0.000000 0.000000 39.998227\nTe Mo W S\n4 1 3 4\ndirect\n0.000000 0.000000 0.706968 Te\n0.333333 0.666667 0.420740 Te\n0.333333 0.666667 0.515298 Te\n0.000000 0.000000 0.611931 Te\n0.000000 0.000000 0.468014 Mo\n0.000000 0.000000 0.093871 W\n0.333333 0.666667 0.281563 W\n0.333333 0.666667 0.659496 W\n0.000000 0.000000 0.319472 S\n0.333333 0.666667 0.055961 S\n0.333333 0.666667 0.131778 S\n0.000000 0.000000 0.243657 S\n",
"nsites": 12,
"nelements": 4,
"elements": [
"Te",
"Mo",
"W",
"S"
],
"chemical_system": "Mo-S-Te-W",
"density": 5.466044040122299,
"density_atomic": 0.030713109154372302,
"volume": 390.71264129218537,
"volume_molar": 19.607721021441073,
"formula_full": "Te4 Mo1 W3 S4",
"formula_reduced": "Te4MoW3S4",
"formula_anonymous": "AB3C4D4",
"energy": -87.53271581,
"energy_per_atom": -7.294392984166667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -83.83271581,
"band_gap": 1.4187,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0037904,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:47.250000Z",
"spacegroup": 156
},
{
"id": "mp-673654",
"created_at": "2022-09-04T14:46:38.883824Z",
"structure_string": "As24 S27\n1.0\n8.603995 0.000000 0.000000\n-1.685987 9.762626 0.000000\n-2.026026 -2.416400 22.000329\nAs S\n24 27\ndirect\n0.124086 0.378066 0.037763 As\n0.988611 0.506341 0.353095 As\n0.389928 0.205679 0.685781 As\n0.926200 0.263403 0.847769 As\n0.088175 0.869072 0.169364 As\n0.394458 0.167771 0.343096 As\n0.639551 0.989831 0.628520 As\n0.401684 0.649805 0.988060 As\n0.332119 0.727278 0.565434 As\n0.688694 0.839474 0.772065 As\n0.354198 0.156869 0.032886 As\n0.913599 0.753398 0.242803 As\n0.598285 0.749551 0.386519 As\n0.273885 0.235794 0.252433 As\n0.661496 0.524405 0.419182 As\n0.952279 0.126525 0.916944 As\n0.232228 0.799124 0.714862 As\n0.551868 0.380160 0.055265 As\n0.190555 0.923314 0.870932 As\n0.577675 0.030454 0.005288 As\n0.101884 0.814097 0.609068 As\n0.381237 0.403186 0.378539 As\n0.476481 0.977817 0.716751 As\n0.018927 0.355547 0.259103 As\n0.102910 0.707245 0.862531 S\n0.155379 0.512008 0.951186 S\n0.103521 0.586089 0.575374 S\n0.160383 0.144338 0.619440 S\n0.082460 0.099952 0.185803 S\n0.185840 0.797802 0.255350 S\n0.525826 0.751706 0.848222 S\n0.491581 0.939943 0.883809 S\n0.544030 0.487741 0.966033 S\n0.332168 0.358513 0.476763 S\n0.303864 0.805598 0.469856 S\n0.499902 0.495461 0.527724 S\n0.527007 0.175985 0.603842 S\n0.341906 0.497455 0.093894 S\n0.441281 0.091238 0.127937 S\n0.745155 0.221508 0.007127 S\n0.540422 0.886248 0.468903 S\n0.495280 0.253237 0.192027 S\n0.842533 0.933044 0.301339 S\n0.845309 0.105608 0.701721 S\n0.988037 0.239083 0.655467 S\n0.153217 0.975511 0.770906 S\n0.732633 0.520278 0.318988 S\n0.852065 0.872394 0.387770 S\n0.951340 0.268799 0.343034 S\n0.000930 0.560152 0.012253 S\n0.631316 0.692032 0.694514 S\n",
"nsites": 51,
"nelements": 2,
"elements": [
"As",
"S"
],
"chemical_system": "As-S",
"density": 2.393683365976418,
"density_atomic": 0.027597783237666963,
"volume": 1847.9745116047006,
"volume_molar": 21.82110319563875,
"formula_full": "As24 S27",
"formula_reduced": "As8S9",
"formula_anonymous": "A8B9",
"energy": -230.65515868,
"energy_per_atom": -4.522650170196078,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -217.07415868,
"band_gap": 0.0494999999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0043575,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:37.824000Z",
"spacegroup": 1
},
{
"id": "mp-555302",
"created_at": "2022-09-04T14:46:38.886376Z",
"structure_string": "Cs6 Fe6 F18\n1.0\n3.150437 -5.456716 0.000000\n3.150437 5.456716 0.000000\n0.000000 0.000000 14.847482\nCs Fe F\n6 6 18\ndirect\n0.000000 0.000000 0.250000 Cs\n0.000000 0.000000 0.750000 Cs\n0.333333 0.666667 0.095355 Cs\n0.666667 0.333333 0.595355 Cs\n0.666667 0.333333 0.904645 Cs\n0.333333 0.666667 0.404645 Cs\n0.000000 0.000000 0.000000 Fe\n0.333333 0.666667 0.652964 Fe\n0.666667 0.333333 0.152964 Fe\n0.666667 0.333333 0.347036 Fe\n0.333333 0.666667 0.847036 Fe\n0.000000 0.000000 0.500000 Fe\n0.331916 0.165958 0.078928 F\n0.834042 0.165958 0.421072 F\n0.834042 0.668084 0.421072 F\n0.331916 0.165958 0.421072 F\n0.668084 0.834042 0.921072 F\n0.165958 0.331916 0.578928 F\n0.522088 0.044176 0.250000 F\n0.477912 0.522088 0.750000 F\n0.044176 0.522088 0.750000 F\n0.955824 0.477912 0.250000 F\n0.522088 0.477912 0.250000 F\n0.477912 0.955824 0.750000 F\n0.834042 0.668084 0.078928 F\n0.165958 0.834042 0.578928 F\n0.668084 0.834042 0.578928 F\n0.165958 0.331916 0.921072 F\n0.834042 0.165958 0.078928 F\n0.165958 0.834042 0.921072 F\n",
"nsites": 30,
"nelements": 3,
"elements": [
"Cs",
"Fe",
"F"
],
"chemical_system": "Cs-F-Fe",
"density": 4.796243831305913,
"density_atomic": 0.05876737620734654,
"volume": 510.4873134739285,
"volume_molar": 10.247421526447473,
"formula_full": "Cs6 Fe6 F18",
"formula_reduced": "CsFeF3",
"formula_anonymous": "ABC3",
"energy": -172.95909113,
"energy_per_atom": -5.7653030376666665,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -151.10709113,
"band_gap": 3.4247,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 24.0012438,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:46.958000Z",
"spacegroup": 194
},
{
"id": "mp-776760",
"created_at": "2022-09-04T14:46:38.890319Z",
"structure_string": "Ti3 Fe1 Sb2 P6 O24\n1.0\n7.735415 -4.382448 0.000000\n7.735415 4.382448 0.000000\n5.252569 0.000000 7.173076\nTi Fe Sb P O\n3 1 2 6 24\ndirect\n0.145712 0.145712 0.145712 Ti\n0.351357 0.351357 0.351357 Ti\n0.649432 0.649432 0.649432 Ti\n0.848801 0.848801 0.848801 Fe\n0.991639 0.991639 0.991639 Sb\n0.497156 0.497156 0.497156 Sb\n0.959091 0.538671 0.253587 P\n0.253587 0.959091 0.538671 P\n0.538671 0.253587 0.959091 P\n0.457559 0.751567 0.043935 P\n0.751567 0.043935 0.457559 P\n0.043935 0.457559 0.751567 P\n0.497837 0.311329 0.116004 O\n0.116004 0.497837 0.311329 O\n0.265332 0.914155 0.064064 O\n0.311329 0.116004 0.497837 O\n0.609307 0.800883 0.019906 O\n0.432372 0.581997 0.235055 O\n0.914155 0.064064 0.265332 O\n0.581997 0.235055 0.432372 O\n0.996166 0.383543 0.195939 O\n0.235055 0.432372 0.581997 O\n0.942911 0.731207 0.090113 O\n0.195939 0.996166 0.383543 O\n0.800883 0.019906 0.609307 O\n0.064064 0.265332 0.914155 O\n0.769152 0.558359 0.419362 O\n0.019906 0.609307 0.800883 O\n0.419362 0.769152 0.558359 O\n0.090113 0.942911 0.731207 O\n0.558359 0.419362 0.769152 O\n0.383543 0.195939 0.996166 O\n0.696314 0.885457 0.494731 O\n0.731207 0.090113 0.942911 O\n0.885457 0.494731 0.696314 O\n0.494731 0.696314 0.885457 O\n",
"nsites": 36,
"nelements": 5,
"elements": [
"Ti",
"Fe",
"Sb",
"P",
"O"
],
"chemical_system": "Fe-O-P-Sb-Ti",
"density": 3.4580755173705824,
"density_atomic": 0.07402300011797833,
"volume": 486.3353274336757,
"volume_molar": 8.135499439906345,
"formula_full": "Ti3 Fe1 Sb2 P6 O24",
"formula_reduced": "Ti3FeSb2(PO4)6",
"formula_anonymous": "AB2C3D6E24",
"energy": -287.56111402,
"energy_per_atom": -7.987808722777777,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -268.81711402,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.0003863,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:44.010000Z",
"spacegroup": 146
},
{
"id": "mp-1037402",
"created_at": "2022-09-04T14:46:38.911522Z",
"structure_string": "Mg30 Cd1 Fe1 O32\n1.0\n8.564643 0.000000 0.000000\n0.000000 8.564643 0.000000\n0.000000 0.000000 8.574297\nMg Cd Fe O\n30 1 1 32\ndirect\n0.000000 0.500000 0.000000 Mg\n0.500000 0.000000 0.000000 Mg\n0.000000 0.000000 0.500000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.000000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.248411 0.248411 0.000000 Mg\n0.248411 0.751589 0.000000 Mg\n0.751589 0.248411 0.000000 Mg\n0.751589 0.751589 0.000000 Mg\n0.249929 0.249929 0.500000 Mg\n0.249929 0.750071 0.500000 Mg\n0.750071 0.249929 0.500000 Mg\n0.750071 0.750071 0.500000 Mg\n0.000000 0.249930 0.250303 Mg\n0.000000 0.750070 0.250303 Mg\n0.500000 0.247619 0.252271 Mg\n0.500000 0.752381 0.252271 Mg\n0.000000 0.249930 0.749697 Mg\n0.000000 0.750070 0.749697 Mg\n0.500000 0.247619 0.747729 Mg\n0.500000 0.752381 0.747729 Mg\n0.249930 0.000000 0.250303 Mg\n0.247619 0.500000 0.252271 Mg\n0.750070 0.000000 0.250303 Mg\n0.752381 0.500000 0.252271 Mg\n0.249930 0.000000 0.749697 Mg\n0.247619 0.500000 0.747729 Mg\n0.750070 0.000000 0.749697 Mg\n0.752381 0.500000 0.747729 Mg\n0.500000 0.500000 0.000000 Cd\n0.000000 0.000000 0.000000 Fe\n0.000000 0.000000 0.256070 O\n0.000000 0.500000 0.252055 O\n0.500000 0.000000 0.252055 O\n0.500000 0.500000 0.263789 O\n0.000000 0.000000 0.743930 O\n0.000000 0.500000 0.747945 O\n0.500000 0.000000 0.747945 O\n0.500000 0.500000 0.736211 O\n0.250262 0.250262 0.249157 O\n0.250262 0.749738 0.249157 O\n0.749738 0.250262 0.249157 O\n0.749738 0.749738 0.249157 O\n0.250262 0.250262 0.750843 O\n0.250262 0.749738 0.750843 O\n0.749738 0.250262 0.750843 O\n0.749738 0.749738 0.750843 O\n0.000000 0.251375 0.000000 O\n0.000000 0.748625 0.000000 O\n0.500000 0.236438 0.000000 O\n0.500000 0.763562 0.000000 O\n0.000000 0.250343 0.500000 O\n0.000000 0.749657 0.500000 O\n0.500000 0.248180 0.500000 O\n0.500000 0.751820 0.500000 O\n0.251375 0.000000 0.000000 O\n0.236438 0.500000 0.000000 O\n0.748625 0.000000 0.000000 O\n0.763562 0.500000 0.000000 O\n0.250343 0.000000 0.500000 O\n0.248180 0.500000 0.500000 O\n0.749657 0.000000 0.500000 O\n0.751820 0.500000 0.500000 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Mg",
"Cd",
"Fe",
"O"
],
"chemical_system": "Cd-Fe-Mg-O",
"density": 3.7210220577367448,
"density_atomic": 0.10175667822857172,
"volume": 628.9513485909938,
"volume_molar": 5.918177425635614,
"formula_full": "Mg30 Cd1 Fe1 O32",
"formula_reduced": "Mg30CdFeO32",
"formula_anonymous": "ABC30D32",
"energy": -402.62555111,
"energy_per_atom": -6.29102423609375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -378.38555111,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0016799,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:48.053000Z",
"spacegroup": 123
},
{
"id": "mp-1232974",
"created_at": "2022-09-04T14:46:38.953597Z",
"structure_string": "Li1 Au4 Se4 Cl4 O12\n1.0\n4.473759 -0.091832 0.052662\n0.181285 9.843491 1.325580\n-0.095794 -0.424073 11.337380\nLi Au Se Cl O\n1 4 4 4 12\ndirect\n0.795670 0.243918 0.359240 Li\n0.988487 0.587722 0.184328 Au\n0.996187 0.998320 0.998971 Au\n0.008681 0.409740 0.812420 Au\n0.014010 0.999300 0.500220 Au\n0.707302 0.882520 0.261393 Se\n0.203078 0.709625 0.911727 Se\n0.784757 0.289973 0.079188 Se\n0.297207 0.117757 0.740655 Se\n0.352005 0.485012 0.670822 Cl\n0.668882 0.487515 0.333144 Cl\n0.283457 0.209048 0.452477 Cl\n0.713999 0.807290 0.534047 Cl\n0.653507 0.961822 0.118918 O\n0.683601 0.346436 0.936496 O\n0.016438 0.779792 0.245392 O\n0.080783 0.177993 0.062931 O\n0.054814 0.400539 0.127114 O\n0.906304 0.820379 0.932327 O\n0.303928 0.655491 0.056363 O\n0.983923 0.221575 0.754160 O\n0.892939 0.020257 0.321178 O\n0.937844 0.593544 0.870711 O\n0.345460 0.038003 0.882782 O\n0.104514 0.987680 0.680379 O\n",
"nsites": 25,
"nelements": 5,
"elements": [
"Li",
"Au",
"Se",
"Cl",
"O"
],
"chemical_system": "Au-Cl-Li-O-Se",
"density": 4.77774329806929,
"density_atomic": 0.04979784920545708,
"volume": 502.0297141118372,
"volume_molar": 12.09317441633617,
"formula_full": "Li1 Au4 Se4 Cl4 O12",
"formula_reduced": "LiAu4Se4(ClO3)4",
"formula_anonymous": "AB4C4D4E12",
"energy": -119.89219593,
"energy_per_atom": -4.7956878372,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -109.19219593,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.6674727,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:42.475000Z",
"spacegroup": 1
},
{
"id": "mp-1227449",
"created_at": "2022-09-04T14:46:38.997609Z",
"structure_string": "Be5 Al4 Fe2\n1.0\n2.190872 3.773363 0.000000\n-2.190872 3.773363 0.000000\n0.000000 1.964456 7.560127\nBe Al Fe\n5 4 2\ndirect\n0.500000 0.000000 0.000000 Be\n0.000000 0.500000 0.500000 Be\n0.000000 0.000000 0.000000 Be\n0.000000 0.500000 0.000000 Be\n0.500000 0.000000 0.500000 Be\n0.448105 0.448105 0.197282 Al\n0.917342 0.917342 0.694919 Al\n0.551895 0.551895 0.802718 Al\n0.082658 0.082658 0.305081 Al\n0.228908 0.228908 0.752708 Fe\n0.771092 0.771092 0.247292 Fe\n",
"nsites": 11,
"nelements": 3,
"elements": [
"Be",
"Al",
"Fe"
],
"chemical_system": "Al-Be-Fe",
"density": 3.5160960330638167,
"density_atomic": 0.08800108094487345,
"volume": 124.99846458580133,
"volume_molar": 6.843257713814279,
"formula_full": "Be5 Al4 Fe2",
"formula_reduced": "Be5(Al2Fe)2",
"formula_anonymous": "A2B4C5",
"energy": -52.33668520999999,
"energy_per_atom": -4.757880473636363,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -52.33668520999999,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0366279,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:42.887000Z",
"spacegroup": 12
},
{
"id": "mp-1199420",
"created_at": "2022-09-04T14:46:39.033313Z",
"structure_string": "Co2 P4 H72 C24 Br4 N12 O4\n1.0\n0.000000 -8.651164 0.000000\n-12.478118 -4.325582 0.000000\n-2.180950 -4.325582 -13.108680\nCo P H C Br N O\n2 4 72 24 4 12 4\ndirect\n0.324591 0.750000 0.250000 Co\n0.675409 0.250000 0.750000 Co\n0.459048 0.746214 0.453864 P\n0.659126 0.753786 0.046136 P\n0.540952 0.253786 0.546136 P\n0.340874 0.246214 0.953864 P\n0.617298 0.975017 0.326306 H\n0.918620 0.524983 0.173694 H\n0.382702 0.024983 0.673694 H\n0.081380 0.475017 0.826306 H\n0.677833 0.841224 0.299209 H\n0.818266 0.658776 0.200791 H\n0.322167 0.158776 0.700791 H\n0.181734 0.341224 0.799209 H\n0.492409 0.936602 0.267443 H\n0.696454 0.563398 0.232557 H\n0.507591 0.063398 0.732557 H\n0.303546 0.436602 0.767443 H\n0.225177 0.982395 0.417088 H\n0.624659 0.517605 0.082912 H\n0.774823 0.017605 0.582912 H\n0.375341 0.482395 0.917088 H\n0.260604 0.940721 0.542286 H\n0.743611 0.559279 0.957714 H\n0.739396 0.059279 0.457714 H\n0.256389 0.440721 0.042286 H\n0.362492 0.034378 0.452622 H\n0.849492 0.465622 0.047378 H\n0.637508 0.965622 0.547378 H\n0.150508 0.534378 0.952622 H\n0.708876 0.510795 0.538466 H\n0.758137 0.989205 0.961534 H\n0.291124 0.489205 0.461534 H\n0.241863 0.010795 0.038466 H\n0.617394 0.534057 0.433598 H\n0.585048 0.965943 0.066402 H\n0.382606 0.465943 0.566402 H\n0.414952 0.034057 0.933598 H\n0.831564 0.535245 0.410535 H\n0.777344 0.964755 0.089465 H\n0.168436 0.464755 0.589465 H\n0.222656 0.035245 0.910535 H\n0.897813 0.683469 0.441291 H\n0.022572 0.816531 0.058709 H\n0.102187 0.316531 0.558709 H\n0.977428 0.183469 0.941291 H\n0.735615 0.798118 0.484595 H\n0.018329 0.701882 0.015405 H\n0.264385 0.201882 0.515405 H\n0.981671 0.298118 0.984595 H\n0.778133 0.672605 0.571006 H\n0.021744 0.827395 0.928994 H\n0.221867 0.327395 0.428994 H\n0.978256 0.172605 0.071006 H\n0.314583 0.665723 0.720326 H\n0.700632 0.834277 0.779674 H\n0.685417 0.334277 0.279674 H\n0.299368 0.165723 0.220326 H\n0.499864 0.706409 0.651152 H\n0.857425 0.793591 0.848848 H\n0.500136 0.293591 0.348848 H\n0.142575 0.206409 0.151152 H\n0.305308 0.806861 0.688496 H\n0.800664 0.693139 0.811504 H\n0.694692 0.193139 0.311504 H\n0.199336 0.306861 0.188496 H\n0.067767 0.827975 0.599748 H\n0.495489 0.672025 0.900252 H\n0.932233 0.172025 0.400252 H\n0.504511 0.327975 0.099748 H\n0.121512 0.744746 0.504782 H\n0.371040 0.755254 0.995218 H\n0.878488 0.255254 0.495218 H\n0.628960 0.244746 0.004782 H\n0.098438 0.684691 0.636161 H\n0.419290 0.815309 0.863839 H\n0.901562 0.315309 0.363839 H\n0.580710 0.184691 0.136161 H\n0.568983 0.908548 0.323916 C\n0.801447 0.591452 0.176084 C\n0.431017 0.091452 0.676084 C\n0.198553 0.408548 0.823916 C\n0.320293 0.961832 0.461364 C\n0.743489 0.538168 0.038636 C\n0.679707 0.038168 0.538636 C\n0.256511 0.461832 0.961364 C\n0.704156 0.557092 0.461510 C\n0.722758 0.942908 0.038490 C\n0.295844 0.442908 0.538490 C\n0.277242 0.057092 0.961510 C\n0.771179 0.709666 0.491780 C\n0.972625 0.790334 0.008220 C\n0.228821 0.290334 0.508220 C\n0.027375 0.209666 0.991780 C\n0.363102 0.727996 0.660915 C\n0.752013 0.772004 0.839085 C\n0.636898 0.272004 0.339085 C\n0.247987 0.227996 0.160915 C\n0.143123 0.748477 0.576812 C\n0.468412 0.751523 0.923188 C\n0.856877 0.251523 0.423188 C\n0.531588 0.248477 0.076812 C\n0.261726 0.591427 0.231101 Br\n0.084254 0.908573 0.268899 Br\n0.738274 0.408573 0.768899 Br\n0.915746 0.091427 0.731101 Br\n0.468741 0.874531 0.425667 N\n0.768939 0.625469 0.074333 N\n0.531259 0.125469 0.574333 N\n0.231061 0.374531 0.925667 N\n0.652123 0.674451 0.461757 N\n0.788331 0.825549 0.038243 N\n0.347877 0.325549 0.538243 N\n0.211669 0.174451 0.961757 N\n0.322835 0.730456 0.566423 N\n0.619714 0.769544 0.933577 N\n0.677165 0.269544 0.433577 N\n0.380286 0.230456 0.066423 N\n0.406564 0.708763 0.377734 O\n0.493061 0.791237 0.122266 O\n0.593436 0.291237 0.622266 O\n0.506939 0.208763 0.877734 O\n",
"nsites": 122,
"nelements": 7,
"elements": [
"Co",
"P",
"H",
"C",
"Br",
"N",
"O"
],
"chemical_system": "Br-C-Co-H-N-O-P",
"density": 1.3545004299667363,
"density_atomic": 0.08621388890304275,
"volume": 1415.085220633102,
"volume_molar": 6.985116709875571,
"formula_full": "Co2 P4 H72 C24 Br4 N12 O4",
"formula_reduced": "CoP2H36C12Br2(N3O)2",
"formula_anonymous": "AB2C2D2E6F12G36",
"energy": -670.17860451,
"energy_per_atom": -5.493267250081967,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -657.68660451,
"band_gap": 2.9566,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.1199,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:42.234000Z",
"spacegroup": 15
},
{
"id": "mp-33581",
"created_at": "2022-09-04T14:46:38.886154Z",
"structure_string": "Ba9 Nb10 O30\n1.0\n-9.228512 0.000000 0.000000\n1.865703 9.068227 0.000000\n-0.038426 -3.782654 -8.451170\nBa Nb O\n9 10 30\ndirect\n0.197836 0.999750 0.396636 Ba\n0.396458 0.999997 0.802082 Ba\n0.603542 0.000003 0.197918 Ba\n0.098604 0.496399 0.198703 Ba\n0.802164 0.000250 0.603364 Ba\n0.299685 0.500037 0.601066 Ba\n0.500000 0.500000 0.000000 Ba\n0.700315 0.499963 0.398934 Ba\n0.901396 0.503601 0.801297 Ba\n0.048973 0.753412 0.604986 Nb\n0.246893 0.752905 0.999582 Nb\n0.147538 0.247064 0.802716 Nb\n0.345180 0.245472 0.196159 Nb\n0.449683 0.749565 0.399809 Nb\n0.654820 0.754528 0.803841 Nb\n0.550317 0.250435 0.600191 Nb\n0.852462 0.752936 0.197284 Nb\n0.753107 0.247095 0.000418 Nb\n0.951027 0.246588 0.395014 Nb\n0.101062 0.999880 0.695916 O\n0.152087 0.252862 0.303343 O\n0.151939 0.746907 0.796926 O\n0.049921 0.249500 0.599570 O\n0.303826 0.999842 0.100846 O\n0.199269 0.499842 0.900029 O\n0.350193 0.249760 0.700163 O\n0.050796 0.747187 0.101029 O\n0.350129 0.750330 0.200269 O\n0.253314 0.252935 0.999573 O\n0.399532 0.499936 0.299673 O\n0.500000 0.000000 0.500000 O\n0.549769 0.249074 0.099730 O\n0.250352 0.750224 0.500424 O\n0.550136 0.750441 0.600040 O\n0.449864 0.249559 0.399960 O\n0.696174 0.000158 0.899154 O\n0.600468 0.500064 0.700327 O\n0.749648 0.249776 0.499576 O\n0.450231 0.750926 0.900270 O\n0.746686 0.747065 0.000427 O\n0.649871 0.249670 0.799731 O\n0.898938 0.000120 0.304084 O\n0.800731 0.500158 0.099971 O\n0.949204 0.252813 0.898971 O\n0.649807 0.750240 0.299837 O\n0.950079 0.750500 0.400430 O\n0.848061 0.253093 0.203074 O\n0.000000 0.500000 0.500000 O\n0.847913 0.747138 0.696657 O\n",
"nsites": 49,
"nelements": 3,
"elements": [
"Ba",
"Nb",
"O"
],
"chemical_system": "Ba-Nb-O",
"density": 6.210149176420614,
"density_atomic": 0.06928275961707013,
"volume": 707.246655168268,
"volume_molar": 8.69212022339284,
"formula_full": "Ba9 Nb10 O30",
"formula_reduced": "Ba9Nb10O30",
"formula_anonymous": "A9B10C30",
"energy": -423.15770314,
"energy_per_atom": -8.635871492653061,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -402.54770314,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0022921,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:42.647000Z",
"spacegroup": 2
},
{
"id": "mp-806962",
"created_at": "2022-09-04T14:46:38.890834Z",
"structure_string": "Li3 V4 O7 F5\n1.0\n5.061560 0.000000 0.000000\n-2.477565 -4.779417 0.000000\n0.145447 2.824513 -8.477201\nLi V O F\n3 4 7 5\ndirect\n0.796256 0.410230 0.600739 Li\n0.555975 0.425760 0.854754 Li\n0.437308 0.591357 0.138087 Li\n0.801361 0.988176 0.260803 V\n0.528055 0.021633 0.481238 V\n0.198758 0.949865 0.761048 V\n0.015475 0.026283 0.997923 V\n0.817460 0.899513 0.680680 O\n0.798248 0.070554 0.070180 O\n0.724182 0.497753 0.376542 O\n0.682791 0.869667 0.437501 O\n0.246700 0.506588 0.878939 O\n0.181181 0.901365 0.933024 O\n0.188423 0.132445 0.308201 O\n0.742767 0.483074 0.122917 F\n0.677548 0.151679 0.807709 F\n0.323723 0.882081 0.180976 F\n0.343076 0.111876 0.580164 F\n0.250090 0.507252 0.631316 F\n",
"nsites": 19,
"nelements": 4,
"elements": [
"Li",
"V",
"O",
"F"
],
"chemical_system": "F-Li-O-V",
"density": 3.494583403837828,
"density_atomic": 0.09264922842661125,
"volume": 205.07456265596605,
"volume_molar": 6.499936224261405,
"formula_full": "Li3 V4 O7 F5",
"formula_reduced": "Li3V4O7F5",
"formula_anonymous": "A3B4C5D7",
"energy": -83.48591124,
"energy_per_atom": -4.3939953284210524,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -69.56691124,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.999833,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:42.919000Z",
"spacegroup": 1
},
{
"id": "mp-651173",
"created_at": "2022-09-04T14:46:36.319639Z",
"structure_string": "K6 W2 C8 N8 O2 F2\n1.0\n8.082847 0.000000 0.000000\n-0.361456 8.266451 0.000000\n-1.628792 -0.737194 8.526491\nK W C N O F\n6 2 8 8 2 2\ndirect\n0.713365 0.327749 0.509091 K\n0.286635 0.672251 0.490909 K\n0.796568 0.156615 0.000992 K\n0.203432 0.843385 0.999008 K\n0.262872 0.266929 0.778243 K\n0.737128 0.733071 0.221757 K\n0.256301 0.250756 0.278040 W\n0.743699 0.749244 0.721960 W\n0.652807 0.530353 0.814902 C\n0.021362 0.370901 0.281438 C\n0.347193 0.469647 0.185098 C\n0.471689 0.117218 0.228901 C\n0.528311 0.882782 0.771099 C\n0.863907 0.981191 0.682518 C\n0.978638 0.629099 0.718562 C\n0.136093 0.018809 0.317482 C\n0.895940 0.437456 0.283208 N\n0.390341 0.595695 0.147726 N\n0.073249 0.889605 0.326823 N\n0.926751 0.110395 0.673177 N\n0.589041 0.044989 0.208606 N\n0.609659 0.404305 0.852274 N\n0.410959 0.955011 0.791394 N\n0.104060 0.562544 0.716792 N\n0.348886 0.315297 0.477614 O\n0.651114 0.684703 0.522386 O\n0.851729 0.823360 0.955159 F\n0.148271 0.176640 0.044841 F\n",
"nsites": 28,
"nelements": 6,
"elements": [
"K",
"W",
"C",
"N",
"O",
"F"
],
"chemical_system": "C-F-K-N-O-W",
"density": 2.5661238420818355,
"density_atomic": 0.049147817784359435,
"volume": 569.7099334674954,
"volume_molar": 12.253119327541043,
"formula_full": "K6 W2 C8 N8 O2 F2",
"formula_reduced": "K3WC4N4OF",
"formula_anonymous": "ABCD3E4F4",
"energy": -208.31252389,
"energy_per_atom": -7.439732996071428,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -194.25052389,
"band_gap": 3.2134,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000631,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:41.435000Z",
"spacegroup": 2
}
]
}