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=-nelements&page=10388",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-nelements&page=10386",
"results": [
{
"id": "mp-1041014",
"created_at": "2022-09-04T14:44:01.324182Z",
"structure_string": "Mg6 V12 O24\n1.0\n3.030048 -5.248198 0.000000\n3.030048 5.248198 0.000000\n0.000000 0.000000 14.848822\nMg V O\n6 12 24\ndirect\n0.666667 0.333333 0.954646 Mg\n0.000000 0.000000 0.620524 Mg\n0.333333 0.666667 0.665001 Mg\n0.333333 0.666667 0.292462 Mg\n0.000000 0.000000 0.997874 Mg\n0.000000 0.000000 0.376888 Mg\n0.164202 0.835798 0.833545 V\n0.164202 0.328404 0.833545 V\n0.498368 0.501632 0.500473 V\n0.671596 0.835798 0.833545 V\n0.498368 0.996735 0.500473 V\n0.666667 0.333333 0.335537 V\n0.666667 0.333333 0.710768 V\n0.832469 0.167531 0.166976 V\n0.003265 0.501632 0.500473 V\n0.832469 0.664937 0.166976 V\n0.335063 0.167531 0.166976 V\n0.333333 0.666667 0.043319 V\n0.845133 0.154867 0.911755 O\n0.000000 0.000000 0.758619 O\n0.845133 0.690266 0.911755 O\n0.309734 0.154867 0.911755 O\n0.178607 0.821393 0.576113 O\n0.019895 0.509947 0.755250 O\n0.333333 0.666667 0.425187 O\n0.490053 0.980105 0.755250 O\n0.333333 0.666667 0.908929 O\n0.178607 0.357214 0.576113 O\n0.642786 0.821393 0.576113 O\n0.490053 0.509947 0.755250 O\n0.513199 0.486801 0.246704 O\n0.358829 0.179415 0.420436 O\n0.820585 0.641171 0.420436 O\n0.666667 0.333333 0.093246 O\n0.666667 0.333333 0.578447 O\n0.513199 0.026397 0.246704 O\n0.973603 0.486801 0.246704 O\n0.820585 0.179415 0.420436 O\n0.683465 0.841733 0.088351 O\n0.158267 0.316535 0.088351 O\n0.000000 0.000000 0.239360 O\n0.158267 0.841733 0.088351 O\n",
"nsites": 42,
"nelements": 3,
"elements": [
"Mg",
"V",
"O"
],
"chemical_system": "Mg-O-V",
"density": 4.012326463827365,
"density_atomic": 0.08893394833265038,
"volume": 472.26060224946195,
"volume_molar": 6.771475767020553,
"formula_full": "Mg6 V12 O24",
"formula_reduced": "MgV2O4",
"formula_anonymous": "AB2C4",
"energy": -350.2269729,
"energy_per_atom": -8.33873745,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -313.3389729,
"band_gap": 1.0008,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 24.001231,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:26.254000Z",
"spacegroup": 156
},
{
"id": "mp-989636",
"created_at": "2022-09-04T14:44:01.390707Z",
"structure_string": "Ba2 W2 N6\n1.0\n1.967220 6.957056 0.000000\n-1.967220 6.957056 0.000000\n0.000000 1.719545 6.345068\nBa W N\n2 2 6\ndirect\n0.394110 0.394110 0.314430 Ba\n0.605890 0.605890 0.685570 Ba\n0.160470 0.160470 0.120640 W\n0.839530 0.839530 0.879360 W\n0.854170 0.854170 0.598050 N\n0.145830 0.145830 0.401950 N\n0.966530 0.966530 0.944760 N\n0.690570 0.690570 0.023020 N\n0.309430 0.309430 0.976980 N\n0.033470 0.033470 0.055240 N\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Ba",
"W",
"N"
],
"chemical_system": "Ba-N-W",
"density": 6.944880878085909,
"density_atomic": 0.0575778300271663,
"volume": 173.67795895194058,
"volume_molar": 10.459131157180883,
"formula_full": "Ba2 W2 N6",
"formula_reduced": "BaWN3",
"formula_anonymous": "ABC3",
"energy": -87.90327832,
"energy_per_atom": -8.790327832,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -85.73727832,
"band_gap": 1.0938,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005434,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:29.163000Z",
"spacegroup": 12
},
{
"id": "mp-628817",
"created_at": "2022-09-04T14:44:01.394186Z",
"structure_string": "P4 W18 O62\n1.0\n5.396947 0.000000 0.000000\n0.009608 6.676988 0.000000\n0.096150 0.003202 33.480606\nP W O\n4 18 62\ndirect\n0.982601 0.132192 0.716776 P\n0.504459 0.636909 0.783476 P\n0.495541 0.363091 0.216524 P\n0.017399 0.867808 0.283224 P\n0.002458 0.170630 0.453836 W\n0.500377 0.329224 0.954075 W\n0.498367 0.159637 0.592083 W\n0.997542 0.829370 0.546164 W\n0.501633 0.840363 0.407917 W\n0.996792 0.659273 0.908085 W\n0.501353 0.990834 0.860793 W\n0.492997 0.826821 0.685770 W\n0.002895 0.670521 0.185691 W\n0.003208 0.340727 0.091915 W\n0.007965 0.511023 0.360608 W\n0.500000 0.500000 0.500000 W\n0.507003 0.173179 0.314230 W\n0.992035 0.488977 0.639392 W\n0.498647 0.009166 0.139207 W\n0.997105 0.329479 0.814309 W\n0.000000 0.000000 0.000000 W\n0.499623 0.670776 0.045925 W\n0.508849 0.009364 0.358943 O\n0.502084 0.837051 0.095248 O\n0.279391 0.808583 0.884101 O\n0.487564 0.695292 0.739042 O\n0.803692 0.013373 0.292541 O\n0.768305 0.678876 0.669526 O\n0.785363 0.358415 0.479126 O\n0.999508 0.168329 0.047319 O\n0.780770 0.849982 0.878532 O\n0.725407 0.178815 0.830819 O\n0.214637 0.641585 0.520874 O\n0.711824 0.521193 0.926093 O\n0.500817 0.671027 0.453019 O\n0.000492 0.831671 0.952681 O\n0.994460 0.662625 0.595686 O\n0.726885 0.032119 0.712055 O\n0.285559 0.141917 0.979729 O\n0.274593 0.821185 0.169181 O\n0.729485 0.359325 0.335445 O\n0.996787 0.493097 0.859134 O\n0.247212 0.473033 0.210794 O\n0.273115 0.967881 0.287945 O\n0.714356 0.686954 0.527324 O\n0.008938 0.198048 0.760825 O\n0.212650 0.308405 0.615069 O\n0.216661 0.980050 0.425706 O\n0.497916 0.162949 0.904752 O\n0.290670 0.650885 0.377814 O\n0.497477 0.829005 0.808940 O\n0.512436 0.304708 0.260958 O\n0.786146 0.525843 0.067358 O\n0.717923 0.498941 0.207044 O\n0.775562 0.851929 0.164306 O\n0.720609 0.191417 0.115899 O\n0.282077 0.501059 0.792956 O\n0.787350 0.691595 0.384931 O\n0.785684 0.188826 0.972896 O\n0.999857 0.320051 0.690130 O\n0.270515 0.640675 0.664555 O\n0.288176 0.478807 0.073907 O\n0.783339 0.019950 0.574294 O\n0.991062 0.801952 0.239175 O\n0.231695 0.321124 0.330474 O\n0.491151 0.990636 0.641057 O\n0.752788 0.526967 0.789206 O\n0.213854 0.474157 0.932642 O\n0.281151 0.974252 0.567640 O\n0.718849 0.025748 0.432360 O\n0.224438 0.148071 0.835694 O\n0.000143 0.679949 0.309870 O\n0.196308 0.986627 0.707459 O\n0.709330 0.349115 0.622186 O\n0.214316 0.811174 0.027104 O\n0.003213 0.506903 0.140866 O\n0.714441 0.858083 0.020271 O\n0.502523 0.170995 0.191060 O\n0.499183 0.328973 0.546981 O\n0.219230 0.150018 0.121468 O\n0.000000 0.000000 0.500000 O\n0.285644 0.313046 0.472676 O\n0.500000 0.500000 0.000000 O\n0.005540 0.337375 0.404314 O\n",
"nsites": 84,
"nelements": 3,
"elements": [
"P",
"W",
"O"
],
"chemical_system": "O-P-W",
"density": 6.0902923354227765,
"density_atomic": 0.06962372049813115,
"volume": 1206.4853673290088,
"volume_molar": 8.649553222542377,
"formula_full": "P4 W18 O62",
"formula_reduced": "P2W9O31",
"formula_anonymous": "A2B9C31",
"energy": -752.6716866500001,
"energy_per_atom": -8.96037722202381,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -630.19368665,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.1009949,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:34.690000Z",
"spacegroup": 2
},
{
"id": "mp-1225529",
"created_at": "2022-09-04T14:44:01.233287Z",
"structure_string": "Fe8 Si2 O18\n1.0\n15.651276 0.000000 0.000000\n0.000000 5.296713 0.000000\n0.000000 2.534968 4.691744\nFe Si O\n8 2 18\ndirect\n0.256220 0.674589 0.996606 Fe\n0.256147 0.333127 0.668914 Fe\n0.254006 0.013390 0.316709 Fe\n0.756220 0.325411 0.003394 Fe\n0.756147 0.666873 0.331086 Fe\n0.754006 0.986610 0.683291 Fe\n0.452578 0.319702 0.333634 Fe\n0.952578 0.680298 0.666366 Fe\n0.445310 0.656400 0.676618 Si\n0.945310 0.343600 0.323382 Si\n0.483174 0.402630 0.971223 O\n0.475729 0.617552 0.406719 O\n0.475574 0.966419 0.635955 O\n0.983174 0.597370 0.028777 O\n0.975729 0.382448 0.593281 O\n0.975574 0.033581 0.364045 O\n0.325803 0.321408 0.331883 O\n0.336374 0.647851 0.686216 O\n0.825803 0.678592 0.668117 O\n0.836374 0.352149 0.313784 O\n0.198103 0.358530 0.989438 O\n0.202488 0.674499 0.340244 O\n0.201910 0.997536 0.645456 O\n0.698103 0.641470 0.010562 O\n0.702488 0.325501 0.659756 O\n0.701910 0.002464 0.354544 O\n0.315585 0.997118 0.011299 O\n0.815585 0.002882 0.988701 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Fe",
"Si",
"O"
],
"chemical_system": "Fe-O-Si",
"density": 3.3766905791533515,
"density_atomic": 0.07198923069284764,
"volume": 388.94706514459097,
"volume_molar": 8.365335623177202,
"formula_full": "Fe8 Si2 O18",
"formula_reduced": "Fe4SiO9",
"formula_anonymous": "AB4C9",
"energy": -215.88682144,
"energy_per_atom": -7.710243622857143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -185.47282144,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 36.0014612,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:25.316000Z",
"spacegroup": 4
},
{
"id": "mp-1191828",
"created_at": "2022-09-04T14:44:01.330192Z",
"structure_string": "Zr6 Cr4 Ga12\n1.0\n5.358772 0.000000 0.000000\n0.000000 7.794509 0.000000\n0.000000 0.000000 8.811548\nZr Cr Ga\n6 4 12\ndirect\n0.500000 0.153711 0.779039 Zr\n0.500000 0.153711 0.220961 Zr\n0.000000 0.846289 0.720961 Zr\n0.000000 0.846289 0.279039 Zr\n0.500000 0.715326 0.500000 Zr\n0.000000 0.284674 0.000000 Zr\n0.250000 0.500000 0.250000 Cr\n0.250000 0.500000 0.750000 Cr\n0.750000 0.500000 0.250000 Cr\n0.750000 0.500000 0.750000 Cr\n0.500000 0.764179 0.186406 Ga\n0.500000 0.764179 0.813594 Ga\n0.000000 0.235821 0.313594 Ga\n0.000000 0.235821 0.686406 Ga\n0.500000 0.365979 0.500000 Ga\n0.000000 0.634021 0.000000 Ga\n0.000000 0.561863 0.500000 Ga\n0.500000 0.438137 0.000000 Ga\n0.260462 0.040998 0.500000 Ga\n0.739538 0.040998 0.500000 Ga\n0.239538 0.959002 0.000000 Ga\n0.760462 0.959002 0.000000 Ga\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Zr",
"Cr",
"Ga"
],
"chemical_system": "Cr-Ga-Zr",
"density": 7.182689744010088,
"density_atomic": 0.05977456539399476,
"volume": 368.0495183024823,
"volume_molar": 10.074754572126112,
"formula_full": "Zr6 Cr4 Ga12",
"formula_reduced": "Zr3(CrGa3)2",
"formula_anonymous": "A2B3C6",
"energy": -135.27521348,
"energy_per_atom": -6.14887334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -135.27521348,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0610154,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:27.789000Z",
"spacegroup": 59
},
{
"id": "mp-759798",
"created_at": "2022-09-04T14:44:01.333734Z",
"structure_string": "Bi28 O24 F36\n1.0\n2.880086 -20.074245 0.000000\n2.880086 20.074245 0.000000\n0.000000 0.000000 11.782798\nBi O F\n28 24 36\ndirect\n0.704354 0.774784 0.892655 Bi\n0.273893 0.203127 0.893202 Bi\n0.386318 0.031003 0.897334 Bi\n0.562953 0.916664 0.892025 Bi\n0.053617 0.554476 0.886339 Bi\n0.178569 0.391847 0.898212 Bi\n0.884592 0.671652 0.896574 Bi\n0.391847 0.178569 0.101788 Bi\n0.671652 0.884592 0.103426 Bi\n0.554476 0.053617 0.113661 Bi\n0.031003 0.386318 0.102666 Bi\n0.916664 0.562953 0.107975 Bi\n0.774784 0.704354 0.107345 Bi\n0.203127 0.273893 0.106798 Bi\n0.703127 0.773893 0.393202 Bi\n0.274784 0.204354 0.392655 Bi\n0.416664 0.062953 0.392025 Bi\n0.531003 0.886318 0.397334 Bi\n0.054476 0.553617 0.386339 Bi\n0.891847 0.678569 0.398212 Bi\n0.171652 0.384592 0.396574 Bi\n0.384592 0.171652 0.603426 Bi\n0.678569 0.891847 0.601788 Bi\n0.553617 0.054476 0.613661 Bi\n0.062953 0.416664 0.607975 Bi\n0.886318 0.531003 0.602666 Bi\n0.204354 0.274784 0.607345 Bi\n0.773893 0.703127 0.606798 Bi\n0.800348 0.232237 0.988992 O\n0.947159 0.092199 0.995670 O\n0.592127 0.448069 0.994145 O\n0.851334 0.138660 0.988823 O\n0.643214 0.352541 0.994017 O\n0.491686 0.491686 0.000000 O\n0.991061 0.991061 0.000000 O\n0.352541 0.643214 0.005983 O\n0.138660 0.851334 0.011177 O\n0.092199 0.947159 0.004330 O\n0.448069 0.592127 0.005855 O\n0.232237 0.800348 0.011008 O\n0.732237 0.300348 0.488992 O\n0.948069 0.092127 0.494145 O\n0.592199 0.447159 0.495670 O\n0.852541 0.143214 0.494017 O\n0.638660 0.351334 0.488823 O\n0.491061 0.491061 0.500000 O\n0.991686 0.991686 0.500000 O\n0.351334 0.638660 0.511177 O\n0.143214 0.852541 0.505983 O\n0.447159 0.592199 0.504330 O\n0.092127 0.948069 0.505855 O\n0.300348 0.732237 0.511008 O\n0.064604 0.064807 0.750446 F\n0.564604 0.564807 0.749554 F\n0.364758 0.493373 0.773184 F\n0.988566 0.859876 0.772294 F\n0.507879 0.768203 0.786946 F\n0.246110 0.987018 0.791407 F\n0.173375 0.560055 0.810429 F\n0.041115 0.654862 0.807158 F\n0.425442 0.924426 0.811232 F\n0.732476 0.302694 0.982770 F\n0.302694 0.732476 0.017230 F\n0.924426 0.425442 0.188768 F\n0.654862 0.041115 0.192842 F\n0.560055 0.173375 0.189571 F\n0.987018 0.246110 0.208593 F\n0.768203 0.507879 0.213054 F\n0.859876 0.988566 0.227706 F\n0.493373 0.364758 0.226816 F\n0.064807 0.064604 0.249554 F\n0.564807 0.564604 0.250446 F\n0.993373 0.864758 0.273184 F\n0.359876 0.488566 0.272294 F\n0.487018 0.746110 0.291407 F\n0.268203 0.007879 0.286946 F\n0.060055 0.673375 0.310429 F\n0.154862 0.541115 0.307158 F\n0.424426 0.925442 0.311232 F\n0.802694 0.232476 0.482770 F\n0.232476 0.802694 0.517230 F\n0.925442 0.424426 0.688768 F\n0.541115 0.154862 0.692842 F\n0.673375 0.060055 0.689571 F\n0.007879 0.268203 0.713054 F\n0.746110 0.487018 0.708593 F\n0.488566 0.359876 0.727706 F\n0.864758 0.993373 0.726816 F\n",
"nsites": 88,
"nelements": 3,
"elements": [
"Bi",
"O",
"F"
],
"chemical_system": "Bi-F-O",
"density": 8.433214213187084,
"density_atomic": 0.06458914978427158,
"volume": 1362.4579405971576,
"volume_molar": 9.323765338472503,
"formula_full": "Bi28 O24 F36",
"formula_reduced": "Bi7(O2F3)3",
"formula_anonymous": "A6B7C9",
"energy": -499.4266970700001,
"energy_per_atom": -5.675303375795456,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -466.30669707,
"band_gap": 2.9241000000000006,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0089851,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:37.321000Z",
"spacegroup": 41
},
{
"id": "mp-850746",
"created_at": "2022-09-04T14:44:00.161860Z",
"structure_string": "Fe8 O6 F10\n1.0\n4.780521 0.000000 0.000000\n-0.082246 7.838755 0.000000\n-0.084951 -1.996199 7.600627\nFe O F\n8 6 10\ndirect\n0.460723 0.633919 0.883915 Fe\n0.494904 0.866158 0.615152 Fe\n0.561675 0.377506 0.129593 Fe\n0.529892 0.146375 0.396666 Fe\n0.987916 0.735587 0.217244 Fe\n0.012996 0.504924 0.504918 Fe\n0.955605 0.237119 0.756716 Fe\n0.009212 0.005656 0.005684 Fe\n0.804228 0.221117 0.971259 O\n0.685209 0.598308 0.088643 O\n0.703422 0.351681 0.355365 O\n0.687836 0.086579 0.597027 O\n0.319227 0.657823 0.653622 O\n0.193386 0.779719 0.029524 O\n0.797262 0.465515 0.734208 F\n0.786738 0.972087 0.234208 F\n0.804354 0.734932 0.459039 F\n0.698964 0.846633 0.842596 F\n0.292559 0.901422 0.397528 F\n0.314433 0.161603 0.166382 F\n0.294715 0.394354 0.896112 F\n0.205532 0.027048 0.765003 F\n0.202984 0.531808 0.262130 F\n0.196228 0.262125 0.537463 F\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Fe",
"O",
"F"
],
"chemical_system": "F-Fe-O",
"density": 4.271963294089226,
"density_atomic": 0.08426350122559881,
"volume": 284.82082575402086,
"volume_molar": 7.146796266958945,
"formula_full": "Fe8 O6 F10",
"formula_reduced": "Fe4O3F5",
"formula_anonymous": "A3B4C5",
"energy": -168.10509487,
"energy_per_atom": -7.0043789529166665,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -141.31509487,
"band_gap": 1.2903000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 38.0004146,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:24.856000Z",
"spacegroup": 1
},
{
"id": "mp-5170",
"created_at": "2022-09-04T14:44:01.420697Z",
"structure_string": "Nd2 Co2 Si4\n1.0\n2.082271 -8.168146 0.000000\n2.082271 8.168146 0.000000\n0.000000 0.000000 4.070035\nNd Co Si\n2 2 4\ndirect\n0.106832 0.893168 0.250000 Nd\n0.893168 0.106832 0.750000 Nd\n0.681961 0.318039 0.750000 Co\n0.318039 0.681961 0.250000 Co\n0.750298 0.249702 0.250000 Si\n0.249702 0.750298 0.750000 Si\n0.543591 0.456409 0.750000 Si\n0.456409 0.543591 0.250000 Si\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Nd",
"Co",
"Si"
],
"chemical_system": "Co-Nd-Si",
"density": 6.221141673335077,
"density_atomic": 0.057783135561595936,
"volume": 138.44869999261502,
"volume_molar": 10.421969492431732,
"formula_full": "Nd2 Co2 Si4",
"formula_reduced": "NdCoSi2",
"formula_anonymous": "ABC2",
"energy": -51.14448773,
"energy_per_atom": -6.39306096625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -51.42848773,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0025594,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:24.377000Z",
"spacegroup": 63
},
{
"id": "mp-1101094",
"created_at": "2022-09-04T14:44:05.257419Z",
"structure_string": "Cs2 Ce1 Cl6\n1.0\n3.885718 -6.730261 0.000000\n3.885718 6.730261 0.000000\n0.000000 0.000000 6.175994\nCs Ce Cl\n2 1 6\ndirect\n0.333333 0.666667 0.253218 Cs\n0.666667 0.333333 0.746782 Cs\n0.000000 0.000000 0.000000 Ce\n0.163475 0.326951 0.763094 Cl\n0.163475 0.836525 0.763094 Cl\n0.673049 0.836525 0.763094 Cl\n0.836525 0.673049 0.236906 Cl\n0.836525 0.163475 0.236906 Cl\n0.326951 0.163475 0.236906 Cl\n",
"nsites": 9,
"nelements": 3,
"elements": [
"Cs",
"Ce",
"Cl"
],
"chemical_system": "Ce-Cl-Cs",
"density": 3.1801711280366036,
"density_atomic": 0.027861369675261618,
"volume": 323.02790942798435,
"volume_molar": 21.61466155537614,
"formula_full": "Cs2 Ce1 Cl6",
"formula_reduced": "Cs2CeCl6",
"formula_anonymous": "AB2C6",
"energy": -40.92369085,
"energy_per_atom": -4.547076761111111,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -37.23969085,
"band_gap": 1.8236,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.034118,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:23.340000Z",
"spacegroup": 164
},
{
"id": "mp-1245907",
"created_at": "2022-09-04T14:44:04.423711Z",
"structure_string": "Mn4 Fe2 N4\n1.0\n4.367428 -0.946153 0.000000\n-3.265993 5.277027 0.000000\n0.000000 0.000000 5.270774\nMn Fe N\n4 2 4\ndirect\n0.370772 0.028835 0.827898 Mn\n0.629228 0.658063 0.827898 Mn\n0.629228 0.971165 0.327898 Mn\n0.370772 0.341937 0.327898 Mn\n0.000000 0.529788 0.610275 Fe\n0.000000 0.470212 0.110275 Fe\n0.444843 0.121343 0.163764 N\n0.555157 0.676500 0.163764 N\n0.555157 0.878657 0.663764 N\n0.444843 0.323500 0.663764 N\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Mn",
"Fe",
"N"
],
"chemical_system": "Fe-Mn-N",
"density": 6.11671747741361,
"density_atomic": 0.09506756812085068,
"volume": 105.18834338212919,
"volume_molar": 6.334590101583965,
"formula_full": "Mn4 Fe2 N4",
"formula_reduced": "Mn2FeN2",
"formula_anonymous": "AB2C2",
"energy": -88.49538908000001,
"energy_per_atom": -8.849538908000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -87.05138908,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.3872492,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:33.138000Z",
"spacegroup": 36
},
{
"id": "mp-1043710",
"created_at": "2022-09-04T14:44:01.323522Z",
"structure_string": "Ta4 Bi4 O20\n1.0\n9.818657 0.000000 0.000000\n0.000000 5.483949 0.000000\n0.000000 4.285974 8.111335\nTa Bi O\n4 4 20\ndirect\n0.410955 0.237425 0.009525 Ta\n0.589045 0.762575 0.990475 Ta\n0.910955 0.762575 0.490475 Ta\n0.089045 0.237425 0.509525 Ta\n0.894374 0.987866 0.869788 Bi\n0.105626 0.012134 0.130212 Bi\n0.605626 0.987866 0.369788 Bi\n0.394374 0.012134 0.630212 Bi\n0.944631 0.908477 0.645193 O\n0.984778 0.367311 0.651650 O\n0.809518 0.099420 0.321103 O\n0.421253 0.809579 0.480032 O\n0.733212 0.627662 0.524697 O\n0.766788 0.627662 0.024697 O\n0.515222 0.367311 0.151650 O\n0.484778 0.632689 0.848350 O\n0.578747 0.190421 0.519968 O\n0.444631 0.091523 0.854807 O\n0.266788 0.372338 0.475303 O\n0.055369 0.091523 0.354807 O\n0.555369 0.908477 0.145193 O\n0.233212 0.372338 0.975303 O\n0.921253 0.190421 0.019968 O\n0.078747 0.809579 0.980032 O\n0.190482 0.900580 0.678897 O\n0.015222 0.632689 0.348350 O\n0.309518 0.900580 0.178897 O\n0.690482 0.099420 0.821103 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Ta",
"Bi",
"O"
],
"chemical_system": "Bi-O-Ta",
"density": 7.146609680417639,
"density_atomic": 0.06410917630774968,
"volume": 436.754948551964,
"volume_molar": 9.393570635023163,
"formula_full": "Ta4 Bi4 O20",
"formula_reduced": "TaBiO5",
"formula_anonymous": "ABC5",
"energy": -220.42405653,
"energy_per_atom": -7.872287733214286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -206.68405653,
"band_gap": 0.7699,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0021814,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:27.403000Z",
"spacegroup": 14
},
{
"id": "mp-1104287",
"created_at": "2022-09-04T14:44:04.426471Z",
"structure_string": "Er1 Mo6 Se8\n1.0\n4.819232 -4.766866 0.000000\n4.819232 4.766866 0.000000\n0.104164 0.000000 6.777695\nEr Mo Se\n1 6 8\ndirect\n0.000000 0.000000 0.000000 Er\n0.767139 0.576769 0.441851 Mo\n0.441851 0.767139 0.576769 Mo\n0.576769 0.441851 0.767139 Mo\n0.232861 0.423231 0.558149 Mo\n0.558149 0.232861 0.423231 Mo\n0.423231 0.558149 0.232861 Mo\n0.764342 0.764342 0.764342 Se\n0.235658 0.235658 0.235658 Se\n0.243771 0.631619 0.876923 Se\n0.876923 0.243771 0.631619 Se\n0.631619 0.876923 0.243771 Se\n0.756229 0.368381 0.123077 Se\n0.123077 0.756229 0.368381 Se\n0.368381 0.123077 0.756229 Se\n",
"nsites": 15,
"nelements": 3,
"elements": [
"Er",
"Mo",
"Se"
],
"chemical_system": "Er-Mo-Se",
"density": 7.3298655300969,
"density_atomic": 0.0481690924887219,
"volume": 311.4030019044273,
"volume_molar": 12.502084737033394,
"formula_full": "Er1 Mo6 Se8",
"formula_reduced": "Er(Mo3Se4)2",
"formula_anonymous": "AB6C8",
"energy": -111.74300485,
"energy_per_atom": -7.4495336566666674,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -107.96700485,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.2668733,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:26.745000Z",
"spacegroup": 148
}
]
}