HTTP 200 OK
Allow: GET, HEAD, OPTIONS
Content-Type: application/json
Vary: Accept
{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-energy_per_atom&page=10203",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-energy_per_atom&page=10201",
"results": [
{
"id": "mp-562779",
"created_at": "2022-09-04T14:42:24.640071Z",
"structure_string": "Er4 Co4 O12\n1.0\n5.125022 0.000000 0.000000\n0.000000 5.480152 0.000000\n0.000000 0.000000 7.362637\nEr Co O\n4 4 12\ndirect\n0.021793 0.923742 0.750000 Er\n0.478207 0.423742 0.750000 Er\n0.521793 0.576258 0.250000 Er\n0.978207 0.076258 0.250000 Er\n0.500000 0.000000 0.500000 Co\n0.500000 0.000000 0.000000 Co\n0.000000 0.500000 0.500000 Co\n0.000000 0.500000 0.000000 Co\n0.893847 0.531622 0.750000 O\n0.809996 0.803079 0.052474 O\n0.190004 0.196921 0.552474 O\n0.106153 0.468378 0.250000 O\n0.393847 0.968378 0.250000 O\n0.690004 0.303079 0.447526 O\n0.309996 0.696921 0.947526 O\n0.606153 0.031622 0.750000 O\n0.190004 0.196921 0.947526 O\n0.809996 0.803079 0.447526 O\n0.309996 0.696921 0.552474 O\n0.690004 0.303079 0.052474 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Er",
"Co",
"O"
],
"chemical_system": "Co-Er-O",
"density": 8.807235282933028,
"density_atomic": 0.09671821399613591,
"volume": 206.78628330336042,
"volume_molar": 6.226480526450372,
"formula_full": "Er4 Co4 O12",
"formula_reduced": "ErCoO3",
"formula_anonymous": "ABC3",
"energy": -159.24261893,
"energy_per_atom": -7.962130946499999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -144.44661893,
"band_gap": 1.4471000000000005,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001255,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:47.044000Z",
"spacegroup": 62
},
{
"id": "mp-561087",
"created_at": "2022-09-04T14:44:59.742328Z",
"structure_string": "Li2 Fe2 Mo4 O16\n1.0\n6.868023 0.000000 0.000000\n-1.880792 7.013714 0.000000\n-2.582580 -0.829884 6.979532\nLi Fe Mo O\n2 2 4 16\ndirect\n0.773166 0.449017 0.252467 Li\n0.226834 0.550983 0.747533 Li\n0.403594 0.100875 0.319140 Fe\n0.596406 0.899125 0.680860 Fe\n0.821738 0.966048 0.215437 Mo\n0.333232 0.577266 0.286873 Mo\n0.178262 0.033952 0.784563 Mo\n0.666768 0.422734 0.713127 Mo\n0.575262 0.159783 0.610854 O\n0.241558 0.040757 0.038459 O\n0.719004 0.728418 0.259410 O\n0.888592 0.950679 0.656857 O\n0.424738 0.840217 0.389146 O\n0.689297 0.131790 0.274941 O\n0.518679 0.613432 0.656189 O\n0.905705 0.513097 0.668996 O\n0.253118 0.576154 0.039604 O\n0.481321 0.386568 0.343811 O\n0.758442 0.959243 0.961541 O\n0.094295 0.486903 0.331004 O\n0.111408 0.049321 0.343143 O\n0.280996 0.271582 0.740590 O\n0.746882 0.423846 0.960396 O\n0.310703 0.868210 0.725059 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Li",
"Fe",
"Mo",
"O"
],
"chemical_system": "Fe-Li-Mo-O",
"density": 3.779961931383306,
"density_atomic": 0.0713847011176413,
"volume": 336.206492767242,
"volume_molar": 8.436178432792723,
"formula_full": "Li2 Fe2 Mo4 O16",
"formula_reduced": "LiFe(MoO4)2",
"formula_anonymous": "ABC2D8",
"energy": -191.09129964,
"energy_per_atom": -7.9621374849999995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -162.77929964,
"band_gap": 2.4559,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.9997139,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:50.211000Z",
"spacegroup": 2
},
{
"id": "mp-1223973",
"created_at": "2022-09-04T14:41:22.908609Z",
"structure_string": "K7 Ti8 P12 O48\n1.0\n7.055561 -7.070275 0.000000\n7.055561 7.070275 0.000000\n-0.029458 0.000000 9.988437\nK Ti P O\n7 8 12 48\ndirect\n0.290508 0.290508 0.290508 K\n0.792852 0.708412 0.207478 K\n0.708412 0.207478 0.792852 K\n0.207478 0.792852 0.708412 K\n0.566550 0.933624 0.433179 K\n0.933624 0.433179 0.566550 K\n0.433179 0.566550 0.933624 K\n0.860600 0.860600 0.860600 Ti\n0.356904 0.142366 0.642819 Ti\n0.142366 0.642819 0.356904 Ti\n0.642819 0.356904 0.142366 Ti\n0.587763 0.587763 0.587763 Ti\n0.087540 0.409769 0.914797 Ti\n0.409769 0.914797 0.087540 Ti\n0.914797 0.087540 0.409769 Ti\n0.458897 0.627910 0.274942 P\n0.627910 0.274942 0.458897 P\n0.274942 0.458897 0.627910 P\n0.959039 0.371703 0.224659 P\n0.127505 0.725875 0.041180 P\n0.775646 0.541529 0.872414 P\n0.541529 0.872414 0.775646 P\n0.371703 0.224659 0.959039 P\n0.725875 0.041180 0.127505 P\n0.041180 0.127505 0.725875 P\n0.872414 0.775646 0.541529 P\n0.224659 0.959039 0.371703 P\n0.354226 0.076969 0.999482 O\n0.076969 0.999482 0.354226 O\n0.999482 0.354226 0.076969 O\n0.851910 0.923128 0.499818 O\n0.577473 0.999798 0.147427 O\n0.499978 0.647741 0.422806 O\n0.647741 0.422806 0.499978 O\n0.923128 0.499818 0.851910 O\n0.999798 0.147427 0.577473 O\n0.147427 0.577473 0.999798 O\n0.422806 0.499978 0.647741 O\n0.499818 0.851910 0.923128 O\n0.312238 0.577917 0.266899 O\n0.577917 0.266899 0.312238 O\n0.266899 0.312238 0.577917 O\n0.812010 0.421269 0.232741 O\n0.078641 0.732018 0.188271 O\n0.767029 0.688350 0.921457 O\n0.688350 0.921457 0.767029 O\n0.421269 0.232741 0.812010 O\n0.732018 0.188271 0.078641 O\n0.188271 0.078641 0.732018 O\n0.921457 0.767029 0.688350 O\n0.232741 0.812010 0.421269 O\n0.478571 0.764288 0.203704 O\n0.764288 0.203704 0.478571 O\n0.203704 0.478571 0.764288 O\n0.977266 0.236784 0.298317 O\n0.265111 0.795270 0.021701 O\n0.703788 0.521546 0.735820 O\n0.521546 0.735820 0.703788 O\n0.236784 0.298317 0.977266 O\n0.795270 0.021701 0.265111 O\n0.021701 0.265111 0.795270 O\n0.735820 0.703788 0.521546 O\n0.298317 0.977266 0.236784 O\n0.297880 0.052382 0.471918 O\n0.052382 0.471918 0.297880 O\n0.471918 0.297880 0.052382 O\n0.796106 0.946571 0.027007 O\n0.552377 0.527439 0.202085 O\n0.971929 0.702019 0.447882 O\n0.702019 0.447882 0.971929 O\n0.946571 0.027007 0.796106 O\n0.527439 0.202085 0.552377 O\n0.202085 0.552377 0.527439 O\n0.447882 0.971929 0.702019 O\n0.027007 0.796106 0.946571 O\n",
"nsites": 75,
"nelements": 4,
"elements": [
"K",
"Ti",
"P",
"O"
],
"chemical_system": "K-O-P-Ti",
"density": 2.9931456577455884,
"density_atomic": 0.07526028799914311,
"volume": 996.5414961055413,
"volume_molar": 8.001750883638083,
"formula_full": "K7 Ti8 P12 O48",
"formula_reduced": "K7Ti8(PO4)12",
"formula_anonymous": "A7B8C12D48",
"energy": -597.16144629,
"energy_per_atom": -7.962152617199999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -564.18544629,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.2351445,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:21.099000Z",
"spacegroup": 146
},
{
"id": "mp-764513",
"created_at": "2022-09-04T14:39:10.956961Z",
"structure_string": "Li3 Fe8 B8 O24\n1.0\n-5.235991 0.000000 0.000000\n-0.069777 -9.125341 0.000000\n2.567973 4.487660 10.175354\nLi Fe B O\n3 8 8 24\ndirect\n0.029670 0.031107 0.395557 Li\n0.984567 0.006574 0.661414 Li\n0.753467 0.740853 0.147174 Li\n0.018041 0.356259 0.372338 Fe\n0.273463 0.934656 0.886143 Fe\n0.470810 0.163024 0.629469 Fe\n0.234268 0.560311 0.130946 Fe\n0.764837 0.436764 0.873118 Fe\n0.517717 0.846732 0.386495 Fe\n0.980608 0.646535 0.628572 Fe\n0.745700 0.068254 0.127636 Fe\n0.031905 0.688291 0.377507 B\n0.269063 0.607038 0.881369 B\n0.489687 0.820502 0.634368 B\n0.235268 0.885422 0.128960 B\n0.515118 0.184387 0.375398 B\n0.763698 0.103724 0.873941 B\n0.964916 0.310642 0.620289 B\n0.730360 0.402971 0.130373 B\n0.010833 0.068754 0.852896 O\n0.133943 0.707010 0.825975 O\n0.131052 0.523887 0.931177 O\n0.080813 0.169500 0.602181 O\n0.050131 0.419428 0.574941 O\n0.241754 0.837149 0.668937 O\n0.253978 0.652460 0.325656 O\n0.530290 0.595789 0.890286 O\n0.638640 0.223461 0.843007 O\n0.429339 0.072615 0.417415 O\n0.362012 0.301937 0.365968 O\n0.634305 0.016494 0.922365 O\n0.346997 0.973829 0.074238 O\n0.635503 0.697380 0.638070 O\n0.581794 0.933532 0.596520 O\n0.393146 0.775732 0.164493 O\n0.469219 0.406414 0.123824 O\n0.758036 0.347218 0.681428 O\n0.764171 0.171777 0.344219 O\n0.953008 0.586733 0.431935 O\n0.898757 0.814385 0.371118 O\n0.852457 0.504558 0.087436 O\n0.880715 0.305570 0.180059 O\n0.985502 0.901150 0.146192 O\n",
"nsites": 43,
"nelements": 4,
"elements": [
"Li",
"Fe",
"B",
"O"
],
"chemical_system": "B-Fe-Li-O",
"density": 3.2039123013458704,
"density_atomic": 0.08844452107974386,
"volume": 486.1804832571832,
"volume_molar": 6.808947220789722,
"formula_full": "Li3 Fe8 B8 O24",
"formula_reduced": "Li3Fe8(BO3)8",
"formula_anonymous": "A3B8C8D24",
"energy": -342.37310182,
"energy_per_atom": -7.962165158604651,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -307.83710182,
"band_gap": 1.6684,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 37.0003261,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:32.373000Z",
"spacegroup": 1
},
{
"id": "mp-13971",
"created_at": "2022-09-04T14:40:11.637833Z",
"structure_string": "Nd2 Se1 O2\n1.0\n2.009175 -3.479994 0.000000\n2.009175 3.479994 0.000000\n0.000000 0.000000 7.072978\nNd Se O\n2 1 2\ndirect\n0.666667 0.333333 0.711191 Nd\n0.333333 0.666667 0.288809 Nd\n0.000000 0.000000 0.000000 Se\n0.666667 0.333333 0.374455 O\n0.333333 0.666667 0.625545 O\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Nd",
"Se",
"O"
],
"chemical_system": "Nd-O-Se",
"density": 6.706178842125372,
"density_atomic": 0.05055236064208592,
"volume": 98.90734945891712,
"volume_molar": 11.912679612802174,
"formula_full": "Nd2 Se1 O2",
"formula_reduced": "Nd2SeO2",
"formula_anonymous": "AB2C2",
"energy": -39.81088518999999,
"energy_per_atom": -7.962177037999998,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -37.96488519,
"band_gap": 2.1511,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.49e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:46.095000Z",
"spacegroup": 164
},
{
"id": "mp-1189105",
"created_at": "2022-09-04T14:44:58.309947Z",
"structure_string": "Mn4 Fe2 Sb2 O12\n1.0\n5.466271 0.000000 0.000000\n0.000000 5.317916 0.000000\n0.000000 5.270652 7.744539\nMn Fe Sb O\n4 2 2 12\ndirect\n0.950422 0.263981 0.747050 Mn\n0.549578 0.263981 0.247050 Mn\n0.049578 0.736019 0.252950 Mn\n0.450422 0.736019 0.752950 Mn\n0.000000 0.500000 0.000000 Fe\n0.500000 0.500000 0.500000 Fe\n0.000000 0.000000 0.500000 Sb\n0.500000 0.000000 0.000000 Sb\n0.690527 0.370265 0.940997 O\n0.809473 0.370265 0.440997 O\n0.309473 0.629735 0.059003 O\n0.190527 0.629735 0.559003 O\n0.694162 0.748258 0.566215 O\n0.805838 0.748258 0.066215 O\n0.305838 0.251742 0.433785 O\n0.194162 0.251742 0.933785 O\n0.555587 0.127475 0.754050 O\n0.944413 0.127475 0.254050 O\n0.444413 0.872525 0.245950 O\n0.055587 0.872525 0.745950 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Mn",
"Fe",
"Sb",
"O"
],
"chemical_system": "Fe-Mn-O-Sb",
"density": 5.657059755372711,
"density_atomic": 0.08883861774092312,
"volume": 225.12732084964765,
"volume_molar": 6.778742075391305,
"formula_full": "Mn4 Fe2 Sb2 O12",
"formula_reduced": "Mn2FeSbO6",
"formula_anonymous": "ABC2D6",
"energy": -159.24375502,
"energy_per_atom": -7.962187751,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -139.81575502,
"band_gap": 1.2988999999999995,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 30.00034,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:47.305000Z",
"spacegroup": 14
},
{
"id": "mp-1218527",
"created_at": "2022-09-04T14:45:57.090520Z",
"structure_string": "Sr2 Ca2 Dy8 Be4 O20\n1.0\n7.037002 0.000000 0.000000\n0.000000 6.399548 0.000000\n0.000000 0.049190 9.358105\nSr Ca Dy Be O\n2 2 8 4 20\ndirect\n0.519786 0.917522 0.824731 Sr\n0.019786 0.082478 0.175269 Sr\n0.016371 0.416238 0.676796 Ca\n0.516371 0.583762 0.323204 Ca\n0.254786 0.902991 0.519628 Dy\n0.251627 0.594690 0.022258 Dy\n0.754786 0.097009 0.480372 Dy\n0.751627 0.405310 0.977742 Dy\n0.477697 0.071917 0.178646 Dy\n0.977697 0.928083 0.821354 Dy\n0.966625 0.566674 0.328724 Dy\n0.466625 0.433326 0.671276 Dy\n0.253914 0.309594 0.399710 Be\n0.249300 0.196514 0.896196 Be\n0.753914 0.690406 0.600290 Be\n0.749300 0.803486 0.103804 Be\n0.944805 0.676495 0.077936 O\n0.553193 0.800221 0.568548 O\n0.444805 0.323505 0.922064 O\n0.053193 0.199779 0.431452 O\n0.052685 0.310066 0.930331 O\n0.446847 0.180297 0.431142 O\n0.552685 0.689934 0.069669 O\n0.946847 0.819703 0.568858 O\n0.249338 0.976952 0.988902 O\n0.252090 0.523663 0.493038 O\n0.749338 0.023048 0.011098 O\n0.752090 0.476337 0.506962 O\n0.258845 0.370353 0.223077 O\n0.244004 0.139289 0.718656 O\n0.758845 0.629647 0.776923 O\n0.744004 0.860711 0.281344 O\n0.264105 0.838452 0.281602 O\n0.243980 0.660426 0.777356 O\n0.764105 0.161548 0.718398 O\n0.743980 0.339574 0.222644 O\n",
"nsites": 36,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Dy",
"Be",
"O"
],
"chemical_system": "Be-Ca-Dy-O-Sr",
"density": 7.531530275375331,
"density_atomic": 0.0854235492089309,
"volume": 421.42945749011625,
"volume_molar": 7.04974309282199,
"formula_full": "Sr2 Ca2 Dy8 Be4 O20",
"formula_reduced": "SrCaDy4Be2O10",
"formula_anonymous": "ABC2D4E10",
"energy": -286.64127704000003,
"energy_per_atom": -7.962257695555556,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -272.90127704,
"band_gap": 4.0655,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 1.5e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:10.494000Z",
"spacegroup": 4
},
{
"id": "mp-18744",
"created_at": "2022-09-04T14:44:45.774685Z",
"structure_string": "Sr4 Er2 Mo2 O12\n1.0\n5.882724 0.000000 0.000000\n0.000000 5.806980 0.000000\n0.000000 5.738509 8.331473\nSr Er Mo O\n4 2 2 12\ndirect\n0.036750 0.243781 0.751933 Sr\n0.536750 0.756219 0.748067 Sr\n0.463250 0.243781 0.251933 Sr\n0.963250 0.756219 0.248067 Sr\n0.000000 0.500000 0.000000 Er\n0.500000 0.500000 0.500000 Er\n0.000000 0.000000 0.500000 Mo\n0.500000 0.000000 0.000000 Mo\n0.022253 0.313082 0.261197 O\n0.522253 0.686918 0.238803 O\n0.977747 0.686918 0.738803 O\n0.477747 0.313082 0.761197 O\n0.218108 0.155696 0.040982 O\n0.718108 0.844304 0.459018 O\n0.781892 0.844304 0.959018 O\n0.281892 0.155696 0.540982 O\n0.308277 0.763601 0.964644 O\n0.808277 0.236399 0.535356 O\n0.691723 0.236399 0.035356 O\n0.191723 0.763601 0.464644 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Sr",
"Er",
"Mo",
"O"
],
"chemical_system": "Er-Mo-O-Sr",
"density": 6.236252856156904,
"density_atomic": 0.0702715286594176,
"volume": 284.61028785830536,
"volume_molar": 8.569816076134169,
"formula_full": "Sr4 Er2 Mo2 O12",
"formula_reduced": "Sr2ErMoO6",
"formula_anonymous": "ABC2D6",
"energy": -159.24520662999998,
"energy_per_atom": -7.9622603315,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -144.59720663,
"band_gap": 0.9364999999999996,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0001857,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:43.133000Z",
"spacegroup": 14
},
{
"id": "mp-776006",
"created_at": "2022-09-04T14:48:18.929505Z",
"structure_string": "V2 Co2 P4 O16\n1.0\n9.917474 0.000086 0.065088\n0.000052 5.959440 -0.000027\n0.033265 -0.000034 4.892290\nV Co P O\n2 2 4 16\ndirect\n0.225186 0.749969 0.481634 V\n0.774879 0.249950 0.518457 V\n0.267070 0.250011 0.963499 Co\n0.733170 0.750026 0.037602 Co\n0.096069 0.249990 0.423671 P\n0.399379 0.749989 0.900067 P\n0.600596 0.250024 0.099534 P\n0.904192 0.750002 0.576701 P\n0.059527 0.750023 0.653953 O\n0.105567 0.250009 0.730050 O\n0.163681 0.043568 0.278898 O\n0.163683 0.456406 0.278896 O\n0.325584 0.948207 0.745232 O\n0.325587 0.551732 0.745272 O\n0.359856 0.749985 0.208756 O\n0.450484 0.250010 0.134429 O\n0.549439 0.750015 0.864792 O\n0.640059 0.249988 0.790927 O\n0.674239 0.051749 0.254380 O\n0.674237 0.448272 0.254404 O\n0.836079 0.543685 0.720920 O\n0.836097 0.956353 0.720924 O\n0.894803 0.750027 0.270195 O\n0.940539 0.250009 0.346806 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"V",
"Co",
"P",
"O"
],
"chemical_system": "Co-O-P-V",
"density": 3.443789678486835,
"density_atomic": 0.08300646280535079,
"volume": 289.1341130422546,
"volume_molar": 7.2550263635758725,
"formula_full": "V2 Co2 P4 O16",
"formula_reduced": "VCo(PO4)2",
"formula_anonymous": "ABC2D8",
"energy": -191.09442024,
"energy_per_atom": -7.96226751,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -173.42642024,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9999993,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:47.931000Z",
"spacegroup": 11
},
{
"id": "mp-1173651",
"created_at": "2022-09-04T14:41:32.306422Z",
"structure_string": "Na6 La6 Ni6 W6 O36\n1.0\n16.823795 0.003859 -0.213214\n5.608401 5.587908 -0.076163\n0.091047 0.007533 7.901082\nNa La Ni W O\n6 6 6 6 36\ndirect\n0.325771 0.254725 0.999842 Na\n0.333294 0.758432 0.997100 Na\n0.664625 0.247156 0.002243 Na\n0.669841 0.751570 0.000851 Na\n0.001596 0.248477 0.496600 Na\n0.006180 0.741802 0.998552 Na\n0.994923 0.249054 0.994838 La\n0.001019 0.740994 0.500781 La\n0.334978 0.247180 0.498805 La\n0.330999 0.752972 0.500156 La\n0.664989 0.252888 0.498650 La\n0.665293 0.751686 0.502003 La\n0.165215 0.250737 0.248253 Ni\n0.167409 0.749139 0.749857 Ni\n0.500134 0.248616 0.244628 Ni\n0.499816 0.752355 0.755558 Ni\n0.833035 0.250310 0.249621 Ni\n0.833966 0.748850 0.751209 Ni\n0.166880 0.249623 0.756955 W\n0.167531 0.748278 0.240764 W\n0.500081 0.251151 0.764628 W\n0.499572 0.750569 0.236001 W\n0.832496 0.249160 0.757434 W\n0.833571 0.751171 0.240722 W\n0.169656 0.003229 0.710438 O\n0.005298 0.492837 0.709222 O\n0.190934 0.249369 0.506058 O\n0.138633 0.250572 0.992820 O\n0.164358 0.495515 0.773524 O\n0.994510 0.006743 0.795513 O\n0.339225 0.999797 0.227290 O\n0.169223 0.504495 0.221607 O\n0.191063 0.756735 0.008022 O\n0.142510 0.741728 0.490689 O\n0.339229 0.490102 0.692475 O\n0.500192 0.008424 0.696885 O\n0.329354 0.503326 0.303005 O\n0.171215 0.984117 0.293066 O\n0.526643 0.246210 0.504691 O\n0.471821 0.252412 0.990959 O\n0.495621 0.498141 0.775166 O\n0.327639 0.009698 0.777597 O\n0.673161 0.994563 0.216853 O\n0.502694 0.505215 0.225481 O\n0.525724 0.750813 0.009101 O\n0.474481 0.750525 0.495413 O\n0.834018 0.004946 0.696122 O\n0.670565 0.494006 0.700615 O\n0.502373 0.988745 0.303734 O\n0.661340 0.509818 0.304845 O\n0.856884 0.254540 0.513588 O\n0.807019 0.247635 0.989979 O\n0.831406 0.494265 0.797681 O\n0.660623 0.005695 0.776285 O\n0.005754 0.999068 0.207232 O\n0.839323 0.499716 0.207900 O\n0.864581 0.738981 0.008710 O\n0.803178 0.760599 0.490797 O\n0.994094 0.514926 0.295585 O\n0.832445 0.995599 0.305000 O\n",
"nsites": 60,
"nelements": 5,
"elements": [
"Na",
"La",
"Ni",
"W",
"O"
],
"chemical_system": "La-Na-Ni-O-W",
"density": 6.7129868200434935,
"density_atomic": 0.08078443001665556,
"volume": 742.7173774405493,
"volume_molar": 7.454580986408394,
"formula_full": "Na6 La6 Ni6 W6 O36",
"formula_reduced": "NaLaNiWO6",
"formula_anonymous": "ABCDE6",
"energy": -477.73806957,
"energy_per_atom": -7.9623011595,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -411.13206957,
"band_gap": 3.3392,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.0010282,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:25.909000Z",
"spacegroup": 1
},
{
"id": "mp-1102834",
"created_at": "2022-09-04T14:46:15.354833Z",
"structure_string": "Cr4 Co4 P4\n1.0\n0.000000 -3.524468 0.000000\n-5.730112 0.000000 0.000000\n0.000000 0.000000 -6.681627\nCr Co P\n4 4 4\ndirect\n0.750000 0.527253 0.173456 Cr\n0.750000 0.027253 0.326544 Cr\n0.250000 0.472747 0.826544 Cr\n0.250000 0.972747 0.673456 Cr\n0.750000 0.643336 0.563552 Co\n0.750000 0.143336 0.936448 Co\n0.250000 0.356664 0.436448 Co\n0.250000 0.856664 0.063552 Co\n0.750000 0.261101 0.623187 P\n0.750000 0.761100 0.876813 P\n0.250000 0.738900 0.376813 P\n0.250000 0.238899 0.123187 P\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Cr",
"Co",
"P"
],
"chemical_system": "Co-Cr-P",
"density": 6.984927941819182,
"density_atomic": 0.08892878032633651,
"volume": 134.93944205648984,
"volume_molar": 6.771869284500381,
"formula_full": "Cr4 Co4 P4",
"formula_reduced": "CrCoP",
"formula_anonymous": "ABC",
"energy": -95.5479802,
"energy_per_atom": -7.962331683333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -95.5479802,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.8293692,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:29.632000Z",
"spacegroup": 62
},
{
"id": "mp-802523",
"created_at": "2022-09-04T14:46:00.477060Z",
"structure_string": "Li4 V4 Si4 O16\n1.0\n4.091347 -4.104787 0.000000\n4.091347 4.104787 0.000000\n0.000000 0.000000 8.018110\nLi V Si O\n4 4 4 16\ndirect\n0.286544 0.500250 0.624545 Li\n0.499750 0.713456 0.375455 Li\n0.500250 0.286544 0.875455 Li\n0.713456 0.499750 0.124545 Li\n0.999854 0.726480 0.374732 V\n0.000146 0.273520 0.874732 V\n0.273520 0.000146 0.625268 V\n0.726480 0.999854 0.125268 V\n0.242842 0.757158 0.000000 Si\n0.242790 0.242790 0.250000 Si\n0.757210 0.757210 0.750000 Si\n0.757158 0.242842 0.500000 Si\n0.994306 0.762569 0.624928 O\n0.993367 0.239028 0.625064 O\n0.237431 0.005694 0.375072 O\n0.239028 0.993367 0.874936 O\n0.239628 0.477376 0.364894 O\n0.239500 0.521892 0.884866 O\n0.522624 0.760372 0.635106 O\n0.521892 0.239500 0.615134 O\n0.478108 0.760500 0.115134 O\n0.477376 0.239628 0.135106 O\n0.760372 0.522624 0.864894 O\n0.760500 0.478108 0.384866 O\n0.762569 0.994306 0.875072 O\n0.760972 0.006633 0.374936 O\n0.006633 0.760972 0.125064 O\n0.005694 0.237431 0.124928 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"V",
"Si",
"O"
],
"chemical_system": "Li-O-Si-V",
"density": 3.698637693951825,
"density_atomic": 0.10396785512572157,
"volume": 269.31401024039036,
"volume_molar": 5.792310279670401,
"formula_full": "Li4 V4 Si4 O16",
"formula_reduced": "LiVSiO4",
"formula_anonymous": "ABCD4",
"energy": -222.94708536,
"energy_per_atom": -7.962395905714286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -205.15508536,
"band_gap": 1.5381999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0000277,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:19.229000Z",
"spacegroup": 91
}
]
}