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=38",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_stable&page=36",
"results": [
{
"id": "mp-1176770",
"created_at": "2022-09-04T14:46:59.692511Z",
"structure_string": "Li1 Cr1 P2 S7\n1.0\n4.919080 4.288094 0.000000\n-4.919080 4.288094 0.000000\n0.000000 1.148325 6.020151\nLi Cr P S\n1 1 2 7\ndirect\n0.892227 0.107773 0.500000 Li\n0.497981 0.502019 0.000000 Cr\n0.945829 0.632184 0.081530 P\n0.367816 0.054171 0.918470 P\n0.848591 0.513747 0.812238 S\n0.503180 0.839291 0.761261 S\n0.676648 0.630222 0.287792 S\n0.035247 0.964753 0.000000 S\n0.369778 0.323352 0.712208 S\n0.160709 0.496820 0.238739 S\n0.486253 0.151409 0.187762 S\n",
"nsites": 11,
"nelements": 4,
"elements": [
"Li",
"Cr",
"P",
"S"
],
"chemical_system": "Cr-Li-P-S",
"density": 2.2579272576701297,
"density_atomic": 0.04331188868686632,
"volume": 253.97183852976573,
"volume_molar": 13.904128733656734,
"formula_full": "Li1 Cr1 P2 S7",
"formula_reduced": "LiCrP2S7",
"formula_anonymous": "ABC2D7",
"energy": -59.605047260000006,
"energy_per_atom": -5.41864066,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -56.08404726,
"band_gap": 1.4187000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.0000645,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:48.243000Z",
"spacegroup": 5
},
{
"id": "mp-1200783",
"created_at": "2022-09-04T14:46:59.714980Z",
"structure_string": "K4 B24 S16 Cl24 O32\n1.0\n20.732491 0.000000 0.000000\n0.000000 9.842671 0.000000\n0.000000 1.944340 10.363203\nK B S Cl O\n4 24 16 24 32\ndirect\n0.345432 0.851057 0.145348 K\n0.845432 0.148943 0.354652 K\n0.654568 0.148943 0.854652 K\n0.154568 0.851057 0.645348 K\n0.497827 0.367339 0.628350 B\n0.997827 0.632661 0.871650 B\n0.502173 0.632661 0.371650 B\n0.002173 0.367339 0.128350 B\n0.559293 0.378935 0.507573 B\n0.059293 0.621065 0.992427 B\n0.440707 0.621065 0.492427 B\n0.940707 0.378935 0.007573 B\n0.477502 0.341585 0.469348 B\n0.977502 0.658415 0.030652 B\n0.522498 0.658415 0.530652 B\n0.022498 0.341585 0.969348 B\n0.425147 0.441241 0.553361 B\n0.925147 0.558759 0.946639 B\n0.574853 0.558759 0.446639 B\n0.074853 0.441241 0.053361 B\n0.474854 0.539177 0.643113 B\n0.974854 0.460823 0.856887 B\n0.525146 0.460823 0.356887 B\n0.025146 0.539177 0.143113 B\n0.557566 0.501007 0.614421 B\n0.057566 0.498993 0.885579 B\n0.442434 0.498993 0.385579 B\n0.942434 0.501007 0.114421 B\n0.227084 0.118880 0.886168 S\n0.727084 0.881120 0.613832 S\n0.772916 0.881120 0.113832 S\n0.272916 0.118880 0.386168 S\n0.220655 0.595346 0.380075 S\n0.720655 0.404654 0.119925 S\n0.779345 0.404654 0.619925 S\n0.279345 0.595346 0.880075 S\n0.413203 0.249858 0.050424 S\n0.913203 0.750142 0.449576 S\n0.586797 0.750142 0.949576 S\n0.086797 0.249858 0.550424 S\n0.401370 0.941867 0.756952 S\n0.901370 0.058133 0.743048 S\n0.598630 0.058133 0.243048 S\n0.098630 0.941867 0.256952 S\n0.497794 0.226923 0.765564 Cl\n0.997794 0.773077 0.734436 Cl\n0.502206 0.773077 0.234436 Cl\n0.002206 0.226923 0.265564 Cl\n0.622057 0.251097 0.517852 Cl\n0.122057 0.748903 0.982148 Cl\n0.377943 0.748903 0.482148 Cl\n0.877943 0.251097 0.017852 Cl\n0.454256 0.176450 0.436232 Cl\n0.954256 0.823550 0.063768 Cl\n0.545744 0.823550 0.563768 Cl\n0.045744 0.176450 0.936232 Cl\n0.346219 0.382382 0.607695 Cl\n0.846219 0.617618 0.892305 Cl\n0.653781 0.617618 0.392305 Cl\n0.153781 0.382382 0.107695 Cl\n0.449082 0.578722 0.794845 Cl\n0.949082 0.421278 0.705155 Cl\n0.550918 0.421278 0.205155 Cl\n0.050918 0.578722 0.294845 Cl\n0.618348 0.500511 0.736257 Cl\n0.118348 0.499489 0.763743 Cl\n0.381652 0.499489 0.263743 Cl\n0.881652 0.500511 0.236257 Cl\n0.254547 0.008356 0.980699 O\n0.754547 0.991644 0.519301 O\n0.745453 0.991644 0.019301 O\n0.245453 0.008356 0.480699 O\n0.191809 0.078718 0.780305 O\n0.691809 0.921282 0.719695 O\n0.808191 0.921282 0.219695 O\n0.308191 0.078718 0.280305 O\n0.234902 0.706523 0.272473 O\n0.734902 0.293477 0.227527 O\n0.765098 0.293477 0.727527 O\n0.265098 0.706523 0.772473 O\n0.196197 0.635537 0.496456 O\n0.696197 0.364463 0.003544 O\n0.803803 0.364463 0.503544 O\n0.303803 0.635537 0.996456 O\n0.425363 0.102962 0.092529 O\n0.925363 0.897038 0.407471 O\n0.574637 0.897038 0.907471 O\n0.074637 0.102962 0.592529 O\n0.350677 0.288455 0.993471 O\n0.850677 0.711545 0.506529 O\n0.649323 0.711545 0.006529 O\n0.149323 0.288455 0.493471 O\n0.405593 0.893000 0.895579 O\n0.905593 0.107000 0.604421 O\n0.594407 0.107000 0.104421 O\n0.094407 0.893000 0.395579 O\n0.343881 0.018848 0.710004 O\n0.843881 0.981152 0.789996 O\n0.656119 0.981152 0.289996 O\n0.156119 0.018848 0.210004 O\n",
"nsites": 100,
"nelements": 5,
"elements": [
"K",
"B",
"S",
"Cl",
"O"
],
"chemical_system": "B-Cl-K-O-S",
"density": 1.7995249725163798,
"density_atomic": 0.04728697584541858,
"volume": 2114.7472049576745,
"volume_molar": 12.735305340071685,
"formula_full": "K4 B24 S16 Cl24 O32",
"formula_reduced": "KB6S4(Cl3O4)2",
"formula_anonymous": "AB4C6D6E8",
"energy": -571.10421934,
"energy_per_atom": -5.7110421934,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -534.38421934,
"band_gap": 1.7539000000000002,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0391598,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:48.856000Z",
"spacegroup": 14
},
{
"id": "mp-1077403",
"created_at": "2022-09-04T14:46:59.736572Z",
"structure_string": "Sr2 Co2 O2\n1.0\n4.318316 -7.479542 0.000000\n4.318316 7.479542 0.000000\n0.000000 0.000000 7.015163\nSr Co O\n2 2 2\ndirect\n0.333333 0.666667 0.250000 Sr\n0.666667 0.333333 0.750000 Sr\n0.000000 0.000000 0.500000 Co\n0.000000 0.000000 0.000000 Co\n0.000000 0.000000 0.250000 O\n0.000000 0.000000 0.750000 O\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Sr",
"Co",
"O"
],
"chemical_system": "Co-O-Sr",
"density": 1.1912853838744237,
"density_atomic": 0.01324018531263981,
"volume": 453.16586273698675,
"volume_molar": 45.483810217149546,
"formula_full": "Sr2 Co2 O2",
"formula_reduced": "SrCoO",
"formula_anonymous": "ABC",
"energy": -26.92622636,
"energy_per_atom": -4.487704393333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -22.27622636,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.6553499,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:49.987000Z",
"spacegroup": 194
},
{
"id": "mp-1227150",
"created_at": "2022-09-04T14:46:59.738004Z",
"structure_string": "Ca4 As12 F60\n1.0\n10.302916 0.000000 0.000000\n0.000000 10.659221 0.000000\n0.000000 0.000000 11.205096\nCa As F\n4 12 60\ndirect\n0.999800 0.128297 0.871281 Ca\n0.000200 0.628297 0.628719 Ca\n0.499800 0.371703 0.128719 Ca\n0.500200 0.871703 0.371281 Ca\n0.755630 0.067003 0.156629 As\n0.244370 0.567003 0.343371 As\n0.255630 0.432997 0.843371 As\n0.744370 0.932997 0.656629 As\n0.744265 0.433035 0.843519 As\n0.255735 0.933035 0.656481 As\n0.244265 0.066965 0.156481 As\n0.755735 0.566965 0.343519 As\n0.984855 0.753107 0.989529 As\n0.015145 0.253107 0.510471 As\n0.484855 0.746893 0.010471 As\n0.515145 0.246893 0.489529 As\n0.648256 0.002815 0.268344 F\n0.351744 0.502815 0.231656 F\n0.148256 0.497185 0.731656 F\n0.851744 0.997185 0.768344 F\n0.851510 0.497413 0.732086 F\n0.148490 0.997413 0.767914 F\n0.351510 0.002587 0.267914 F\n0.648490 0.502587 0.232086 F\n0.853819 0.934175 0.167889 F\n0.146181 0.434175 0.332111 F\n0.353819 0.565825 0.832111 F\n0.646181 0.065825 0.667889 F\n0.646794 0.565972 0.832921 F\n0.353206 0.065972 0.667079 F\n0.146794 0.934028 0.167079 F\n0.853206 0.434028 0.332921 F\n0.651470 0.203207 0.148437 F\n0.348530 0.703207 0.351563 F\n0.151470 0.296793 0.851563 F\n0.848530 0.796793 0.648437 F\n0.848082 0.296885 0.851457 F\n0.151918 0.796885 0.648543 F\n0.348082 0.203115 0.148543 F\n0.651918 0.703115 0.351457 F\n0.007672 0.915368 0.952004 F\n0.992328 0.415368 0.547996 F\n0.507672 0.584632 0.047996 F\n0.492328 0.084632 0.452004 F\n0.007464 0.702212 0.837741 F\n0.992536 0.202212 0.662259 F\n0.507464 0.797788 0.162259 F\n0.492536 0.297788 0.337741 F\n0.844760 0.143720 0.266202 F\n0.155240 0.643720 0.233798 F\n0.344760 0.356280 0.733798 F\n0.655240 0.856280 0.766202 F\n0.655452 0.356257 0.733177 F\n0.344548 0.856257 0.766823 F\n0.155452 0.143743 0.266823 F\n0.844548 0.643743 0.233177 F\n0.660414 0.999026 0.044692 F\n0.339586 0.499026 0.455308 F\n0.160414 0.500974 0.955308 F\n0.839586 0.000974 0.544692 F\n0.840232 0.499704 0.955880 F\n0.159768 0.999704 0.544120 F\n0.340232 0.000296 0.044120 F\n0.659768 0.500296 0.455880 F\n0.858124 0.133703 0.042846 F\n0.141876 0.633703 0.457154 F\n0.358124 0.366297 0.957154 F\n0.641876 0.866297 0.542846 F\n0.641885 0.365920 0.956815 F\n0.358115 0.865920 0.543185 F\n0.141885 0.134080 0.043185 F\n0.858115 0.634080 0.456815 F\n0.816303 0.760246 0.977802 F\n0.183697 0.260245 0.522198 F\n0.316303 0.739754 0.022198 F\n0.683697 0.239754 0.477802 F\n",
"nsites": 76,
"nelements": 3,
"elements": [
"Ca",
"As",
"F"
],
"chemical_system": "As-Ca-F",
"density": 2.967751307317477,
"density_atomic": 0.06176072491985692,
"volume": 1230.55550430505,
"volume_molar": 9.750761131470783,
"formula_full": "Ca4 As12 F60",
"formula_reduced": "CaAs3F15",
"formula_anonymous": "AB3C15",
"energy": -388.1543201500001,
"energy_per_atom": -5.107293686184212,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -360.43432015,
"band_gap": 5.0163,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:49.245000Z",
"spacegroup": 19
},
{
"id": "mp-693600",
"created_at": "2022-09-04T14:46:59.740974Z",
"structure_string": "Ba4 La12 Mg8 Ti6 W2 O48\n1.0\n2.792211 5.182736 0.000000\n-2.792211 5.182736 0.000000\n0.000000 0.236730 37.763400\nBa La Mg Ti W O\n4 12 8 6 2 48\ndirect\n0.660937 0.660937 0.968698 Ba\n0.011195 0.011195 0.093557 Ba\n0.339063 0.339063 0.031302 Ba\n0.988805 0.988805 0.906443 Ba\n0.892730 0.892730 0.216557 La\n0.083786 0.083786 0.347450 La\n0.382622 0.382622 0.138605 La\n0.229590 0.229590 0.462642 La\n0.494664 0.494664 0.295110 La\n0.352552 0.352552 0.584182 La\n0.647448 0.647448 0.415818 La\n0.505336 0.505336 0.704890 La\n0.770410 0.770410 0.537358 La\n0.617378 0.617378 0.861395 La\n0.916214 0.916214 0.652550 La\n0.107270 0.107270 0.783443 La\n0.194055 0.194055 0.261091 Mg\n0.151878 0.151878 0.186165 Mg\n0.000000 0.000000 0.000000 Mg\n0.380119 0.380119 0.378763 Mg\n0.805945 0.805945 0.738909 Mg\n0.500000 0.500000 0.500000 Mg\n0.848122 0.848122 0.813835 Mg\n0.619881 0.619881 0.621237 Mg\n0.610719 0.610719 0.197333 Ti\n0.798059 0.798059 0.315406 Ti\n0.934190 0.934190 0.442422 Ti\n0.065810 0.065810 0.557578 Ti\n0.201941 0.201941 0.684594 Ti\n0.389281 0.389281 0.802667 Ti\n0.323772 0.323772 0.936405 W\n0.676228 0.676228 0.063595 W\n0.655993 0.172125 0.966253 O\n0.823777 0.823777 0.032473 O\n0.172125 0.655993 0.966253 O\n0.827875 0.344007 0.033747 O\n0.991416 0.499269 0.092036 O\n0.176223 0.176223 0.967527 O\n0.775136 0.775136 0.167016 O\n0.344007 0.827875 0.033747 O\n0.499269 0.991416 0.092036 O\n0.782207 0.280133 0.167314 O\n0.969960 0.445613 0.221487 O\n0.509305 0.509305 0.092589 O\n0.927214 0.927214 0.280115 O\n0.280133 0.782207 0.167314 O\n0.445613 0.969960 0.221487 O\n0.928327 0.431500 0.297484 O\n0.132716 0.644001 0.341238 O\n0.475357 0.475357 0.231547 O\n0.098489 0.098489 0.406481 O\n0.431500 0.928327 0.297484 O\n0.644001 0.132716 0.341238 O\n0.092739 0.593305 0.416045 O\n0.293249 0.791963 0.464085 O\n0.611539 0.611539 0.357385 O\n0.209605 0.209605 0.525208 O\n0.593305 0.092739 0.416045 O\n0.791963 0.293249 0.464085 O\n0.208037 0.706751 0.535915 O\n0.406695 0.907261 0.583955 O\n0.790395 0.790395 0.474792 O\n0.388461 0.388461 0.642615 O\n0.706751 0.208037 0.535915 O\n0.907261 0.406695 0.583955 O\n0.355999 0.867284 0.658762 O\n0.568500 0.071673 0.702516 O\n0.901511 0.901511 0.593519 O\n0.524643 0.524643 0.768453 O\n0.867284 0.355999 0.658762 O\n0.071673 0.568500 0.702516 O\n0.554387 0.030040 0.778513 O\n0.719867 0.217793 0.832686 O\n0.072786 0.072786 0.719885 O\n0.490695 0.490695 0.907411 O\n0.030040 0.554387 0.778513 O\n0.217793 0.719867 0.832686 O\n0.500731 0.008584 0.907964 O\n0.224864 0.224864 0.832984 O\n0.008584 0.500731 0.907964 O\n",
"nsites": 80,
"nelements": 6,
"elements": [
"Ba",
"La",
"Mg",
"Ti",
"W",
"O"
],
"chemical_system": "Ba-La-Mg-O-Ti-W",
"density": 5.824148008068689,
"density_atomic": 0.07319502807810181,
"volume": 1092.970412070025,
"volume_molar": 8.227527085001118,
"formula_full": "Ba4 La12 Mg8 Ti6 W2 O48",
"formula_reduced": "Ba2La6Mg4Ti3WO24",
"formula_anonymous": "AB2C3D4E6F24",
"energy": -649.25243646,
"energy_per_atom": -8.11565545575,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -607.40043646,
"band_gap": 2.1009,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 4.76e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:48.567000Z",
"spacegroup": 12
},
{
"id": "mp-754244",
"created_at": "2022-09-04T14:46:59.976569Z",
"structure_string": "V4 O6 F6\n1.0\n5.195447 0.000000 0.000000\n2.575241 4.576818 0.000000\n2.591015 1.266461 8.793318\nV O F\n4 6 6\ndirect\n0.953359 0.016911 0.001697 V\n0.722764 0.752285 0.761405 V\n0.545418 0.486617 0.501103 V\n0.247179 0.271476 0.262230 V\n0.393577 0.800191 0.874788 O\n0.825845 0.944844 0.875182 O\n0.293756 0.439598 0.377049 O\n0.702225 0.548969 0.616483 O\n0.631271 0.191057 0.121859 O\n0.852673 0.311865 0.372115 O\n0.127550 0.698960 0.620789 F\n0.042641 0.626880 0.120199 F\n0.448422 0.868261 0.374073 F\n0.201696 0.043823 0.121329 F\n0.541047 0.130927 0.622799 F\n0.970577 0.367336 0.876899 F\n",
"nsites": 16,
"nelements": 3,
"elements": [
"V",
"O",
"F"
],
"chemical_system": "F-O-V",
"density": 3.2858726126506914,
"density_atomic": 0.07652100087355626,
"volume": 209.09292635153182,
"volume_molar": 7.869918965057737,
"formula_full": "V4 O6 F6",
"formula_reduced": "V2(OF)3",
"formula_anonymous": "A2B3C3",
"energy": -119.78466048,
"energy_per_atom": -7.48654128,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -106.09066048,
"band_gap": 1.0874,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0014344,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:49.433000Z",
"spacegroup": 1
},
{
"id": "mp-761867",
"created_at": "2022-09-04T14:46:59.690229Z",
"structure_string": "Li4 Cu2 P8 O24\n1.0\n4.648261 0.000000 0.000000\n-0.392562 -9.335138 0.000000\n-0.498221 0.003195 -9.338367\nLi Cu P O\n4 2 8 24\ndirect\n0.499023 0.996601 0.999157 Li\n0.496200 0.001723 0.503431 Li\n0.501639 0.498551 0.501273 Li\n0.498589 0.504808 0.000625 Li\n0.500006 0.740101 0.269541 Cu\n0.505469 0.271233 0.748492 Cu\n0.001276 0.975359 0.752105 P\n0.994939 0.754618 0.529349 P\n0.004014 0.753714 0.974639 P\n0.998103 0.529645 0.752748 P\n0.006321 0.472277 0.245171 P\n0.995349 0.244932 0.024309 P\n0.006522 0.245109 0.472525 P\n0.994580 0.023141 0.246070 P\n0.752345 0.941118 0.316292 O\n0.236169 0.955344 0.177396 O\n0.160426 0.864762 0.864629 O\n0.841759 0.860866 0.634835 O\n0.761629 0.822505 0.041360 O\n0.238984 0.828442 0.458330 O\n0.750478 0.674665 0.445105 O\n0.245484 0.680607 0.055738 O\n0.849276 0.634669 0.861171 O\n0.141883 0.637440 0.636977 O\n0.758477 0.542568 0.171500 O\n0.255038 0.556222 0.321882 O\n0.752481 0.446862 0.674181 O\n0.243574 0.456423 0.827075 O\n0.149981 0.364473 0.135690 O\n0.870556 0.364963 0.363726 O\n0.255433 0.320833 0.557687 O\n0.752231 0.317594 0.940780 O\n0.757073 0.173482 0.540476 O\n0.237181 0.176274 0.956653 O\n0.835886 0.134895 0.134181 O\n0.149872 0.135514 0.364853 O\n0.240969 0.053176 0.679128 O\n0.760787 0.044429 0.820981 O\n",
"nsites": 38,
"nelements": 4,
"elements": [
"Li",
"Cu",
"P",
"O"
],
"chemical_system": "Cu-Li-O-P",
"density": 3.223579261215082,
"density_atomic": 0.09377809594554941,
"volume": 405.2118953456256,
"volume_molar": 6.421692293151964,
"formula_full": "Li4 Cu2 P8 O24",
"formula_reduced": "Li2Cu(PO3)4",
"formula_anonymous": "AB2C4D12",
"energy": -268.78456489,
"energy_per_atom": -7.073278023421053,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -252.29656489,
"band_gap": 0.2115,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0009689,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:47.175000Z",
"spacegroup": 1
},
{
"id": "mp-18037",
"created_at": "2022-09-04T14:46:59.699664Z",
"structure_string": "Li4 Nb4 Zn4 O16\n1.0\n6.171852 0.000000 0.000000\n0.000000 6.171852 0.000000\n0.000000 0.000000 8.505393\nLi Nb Zn O\n4 4 4 16\ndirect\n0.219424 0.000000 0.250000 Li\n0.000000 0.219424 0.000000 Li\n0.000000 0.780576 0.500000 Li\n0.780576 0.000000 0.750000 Li\n0.786832 0.500000 0.750000 Nb\n0.213168 0.500000 0.250000 Nb\n0.500000 0.786832 0.500000 Nb\n0.500000 0.213168 0.000000 Nb\n0.259100 0.259100 0.625000 Zn\n0.259100 0.740900 0.875000 Zn\n0.740900 0.740900 0.125000 Zn\n0.740900 0.259100 0.375000 Zn\n0.265839 0.517370 0.483540 O\n0.517370 0.734161 0.733540 O\n0.482630 0.265839 0.233540 O\n0.734161 0.517370 0.516460 O\n0.734161 0.482630 0.983540 O\n0.016640 0.736693 0.246751 O\n0.482630 0.734161 0.266460 O\n0.517370 0.265839 0.766460 O\n0.263307 0.016640 0.996751 O\n0.983360 0.263307 0.746751 O\n0.736693 0.016640 0.003249 O\n0.263307 0.983360 0.503249 O\n0.983360 0.736693 0.753249 O\n0.736693 0.983360 0.496751 O\n0.016640 0.263307 0.253249 O\n0.265839 0.482630 0.016460 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Nb",
"Zn",
"O"
],
"chemical_system": "Li-Nb-O-Zn",
"density": 4.700029469654767,
"density_atomic": 0.08642365701364638,
"volume": 323.98536428027774,
"volume_molar": 6.968162385270388,
"formula_full": "Li4 Nb4 Zn4 O16",
"formula_reduced": "LiNbZnO4",
"formula_anonymous": "ABCD4",
"energy": -204.47965245,
"energy_per_atom": -7.302844730357143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -193.48765245,
"band_gap": 2.9004,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.000558,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:50.210000Z",
"spacegroup": 95
},
{
"id": "mp-780479",
"created_at": "2022-09-04T14:46:59.761233Z",
"structure_string": "Li3 V6 P12 H6 O48\n1.0\n7.355441 0.000000 0.000000\n-1.236379 9.179287 0.000000\n-2.411711 -1.880248 12.174152\nLi V P H O\n3 6 12 6 48\ndirect\n0.153058 0.955418 0.826211 Li\n0.647845 0.609742 0.241043 Li\n0.350732 0.051752 0.423150 Li\n0.997879 0.499525 0.999781 V\n0.503331 0.666569 0.666509 V\n0.511045 0.002926 0.004242 V\n0.997675 0.833400 0.333427 V\n0.990570 0.175132 0.666179 V\n0.501521 0.332347 0.333289 V\n0.765850 0.976497 0.825016 P\n0.238391 0.688035 0.842767 P\n0.265987 0.939564 0.597083 P\n0.264972 0.274758 0.924086 P\n0.724332 0.390081 0.743184 P\n0.770474 0.637461 0.494295 P\n0.231645 0.356729 0.509003 P\n0.259879 0.606086 0.258002 P\n0.731543 0.721850 0.071122 P\n0.733253 0.057120 0.408891 P\n0.776446 0.310496 0.161869 P\n0.236140 0.025081 0.174643 P\n0.489195 0.485615 0.991459 H\n0.007662 0.670261 0.677209 H\n0.492711 0.151919 0.661490 H\n0.487232 0.817348 0.324805 H\n0.010025 0.339185 0.345424 H\n0.012547 0.007037 0.017463 H\n0.343638 0.843513 0.898479 O\n0.180708 0.597448 0.929622 O\n0.946433 0.955665 0.898292 O\n0.864628 0.661093 0.998370 O\n0.060034 0.716740 0.766046 O\n0.650084 0.824248 0.764122 O\n0.446214 0.382502 0.935030 O\n0.366483 0.610036 0.778156 O\n0.323013 0.790652 0.624042 O\n0.308752 0.123055 0.948357 O\n0.159550 0.921186 0.476592 O\n0.145459 0.249634 0.803581 O\n0.847832 0.418475 0.860966 O\n0.679071 0.540843 0.712134 O\n0.634495 0.715331 0.556936 O\n0.635445 0.056129 0.884585 O\n0.550145 0.279257 0.728643 O\n0.554582 0.948140 0.397572 O\n0.350634 0.505851 0.568052 O\n0.189408 0.946243 0.270523 O\n0.173170 0.268857 0.599096 O\n0.947871 0.623575 0.572836 O\n0.864376 0.994215 0.337278 O\n0.858487 0.332903 0.667449 O\n0.137530 0.671813 0.332668 O\n0.143981 0.997520 0.675191 O\n0.053648 0.381920 0.433428 O\n0.820914 0.064882 0.733126 O\n0.808317 0.720464 0.398646 O\n0.650620 0.486408 0.435997 O\n0.444690 0.716000 0.268677 O\n0.446109 0.050068 0.602449 O\n0.355370 0.268278 0.447290 O\n0.362970 0.944356 0.112648 O\n0.315930 0.461996 0.288408 O\n0.149148 0.584075 0.137320 O\n0.852094 0.084976 0.529969 O\n0.841380 0.743252 0.192770 O\n0.687143 0.869413 0.038961 O\n0.687063 0.204724 0.378250 O\n0.644230 0.395798 0.220016 O\n0.556704 0.610110 0.063721 O\n0.350382 0.178547 0.231836 O\n0.951432 0.289550 0.238125 O\n0.136259 0.335744 0.997898 O\n0.050625 0.044503 0.101099 O\n0.827833 0.397524 0.068790 O\n0.654013 0.160981 0.101233 O\n",
"nsites": 75,
"nelements": 5,
"elements": [
"Li",
"V",
"P",
"H",
"O"
],
"chemical_system": "H-Li-O-P-V",
"density": 2.974078595422906,
"density_atomic": 0.0912441182327217,
"volume": 821.9707905852031,
"volume_molar": 6.6000317353501,
"formula_full": "Li3 V6 P12 H6 O48",
"formula_reduced": "LiV2P4(HO8)2",
"formula_anonymous": "AB2C2D4E16",
"energy": -563.249456,
"energy_per_atom": -7.509992746666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -520.073456,
"band_gap": 0.8677999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.0750371,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:44.420000Z",
"spacegroup": 1
},
{
"id": "mp-755391",
"created_at": "2022-09-04T14:46:59.768040Z",
"structure_string": "Ba2 Na4 O4\n1.0\n1.902498 -6.601426 0.000000\n1.902498 6.601426 0.000000\n0.000000 0.000000 7.873320\nBa Na O\n2 4 4\ndirect\n0.807109 0.192891 0.066500 Ba\n0.192891 0.807109 0.566500 Ba\n0.943640 0.056360 0.610062 Na\n0.575820 0.424180 0.856786 Na\n0.056360 0.943640 0.110062 Na\n0.424180 0.575820 0.356786 Na\n0.811612 0.188388 0.411398 O\n0.544450 0.455550 0.570145 O\n0.455550 0.544450 0.070145 O\n0.188388 0.811612 0.911398 O\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Ba",
"Na",
"O"
],
"chemical_system": "Ba-Na-O",
"density": 3.615630360957872,
"density_atomic": 0.05056501413984838,
"volume": 197.76519734263016,
"volume_molar": 11.909698558264967,
"formula_full": "Ba2 Na4 O4",
"formula_reduced": "BaNa2O2",
"formula_anonymous": "AB2C2",
"energy": -48.230165,
"energy_per_atom": -4.8230165,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -45.48216500000001,
"band_gap": 1.5152,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 9.3e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:49.839000Z",
"spacegroup": 36
},
{
"id": "mp-558366",
"created_at": "2022-09-04T14:46:59.768927Z",
"structure_string": "Si8 O16\n1.0\n3.878788 0.000000 0.000000\n0.000000 8.748041 0.000000\n0.000000 0.000000 9.840364\nSi O\n8 16\ndirect\n0.345819 0.325970 0.607888 Si\n0.654181 0.674030 0.607888 Si\n0.345819 0.825970 0.892112 Si\n0.654181 0.174030 0.892112 Si\n0.345819 0.174030 0.107888 Si\n0.654181 0.825970 0.107888 Si\n0.345819 0.674030 0.392112 Si\n0.654181 0.325970 0.392112 Si\n0.000000 0.355675 0.500000 O\n0.500000 0.750000 0.250000 O\n0.500000 0.300207 0.000000 O\n0.500000 0.500000 0.364430 O\n0.000000 0.144325 0.000000 O\n0.500000 0.000000 0.135570 O\n0.500000 0.199793 0.500000 O\n0.500000 0.000000 0.864430 O\n0.500000 0.699793 0.000000 O\n0.000000 0.644325 0.500000 O\n0.500000 0.750000 0.750000 O\n0.500000 0.500000 0.635570 O\n0.500000 0.250000 0.250000 O\n0.500000 0.250000 0.750000 O\n0.000000 0.855675 0.000000 O\n0.500000 0.800207 0.500000 O\n",
"nsites": 24,
"nelements": 2,
"elements": [
"Si",
"O"
],
"chemical_system": "O-Si",
"density": 2.3904632624918225,
"density_atomic": 0.07187754331818512,
"volume": 333.90122828430015,
"volume_molar": 8.37833415277062,
"formula_full": "Si8 O16",
"formula_reduced": "SiO2",
"formula_anonymous": "AB2",
"energy": -182.11844401,
"energy_per_atom": -7.588268500416667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -171.12644401,
"band_gap": 1.1351,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.9e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:50.277000Z",
"spacegroup": 50
},
{
"id": "mp-759751",
"created_at": "2022-09-04T14:46:58.369204Z",
"structure_string": "Li4 Mn12 O4 F32\n1.0\n5.735326 0.000000 0.000000\n0.000000 5.137873 0.000000\n0.000000 3.838197 22.836749\nLi Mn O F\n4 12 4 32\ndirect\n0.015718 0.100175 0.466332 Li\n0.984282 0.100175 0.966332 Li\n0.512893 0.881776 0.035498 Li\n0.487107 0.881776 0.535498 Li\n0.145256 0.770151 0.756778 Mn\n0.041034 0.623240 0.381383 Mn\n0.028334 0.868368 0.119514 Mn\n0.958966 0.623240 0.881383 Mn\n0.971666 0.868368 0.619514 Mn\n0.854744 0.770151 0.256778 Mn\n0.739484 0.377641 0.745817 Mn\n0.532262 0.360132 0.116916 Mn\n0.528469 0.113423 0.383557 Mn\n0.471531 0.113423 0.883557 Mn\n0.467738 0.360132 0.616916 Mn\n0.260516 0.377641 0.245817 Mn\n0.045935 0.532486 0.304677 O\n0.029600 0.651258 0.196222 O\n0.954065 0.532486 0.804677 O\n0.970400 0.651258 0.696222 O\n0.286691 0.926512 0.353226 F\n0.279055 0.145451 0.148903 F\n0.218381 0.297785 0.912043 F\n0.253007 0.634692 0.584691 F\n0.013551 0.084830 0.045958 F\n0.014588 0.746193 0.452060 F\n0.012012 0.093368 0.250638 F\n0.987988 0.093368 0.750638 F\n0.985412 0.746193 0.952060 F\n0.986449 0.084830 0.545958 F\n0.781619 0.297785 0.412043 F\n0.746993 0.634692 0.084691 F\n0.713309 0.926512 0.853226 F\n0.720945 0.145451 0.648903 F\n0.784868 0.850039 0.347220 F\n0.783063 0.068241 0.145635 F\n0.715651 0.683730 0.590136 F\n0.751295 0.340962 0.915452 F\n0.523327 0.351013 0.310998 F\n0.538181 0.473243 0.191014 F\n0.556959 0.894116 0.246316 F\n0.513527 0.886702 0.454573 F\n0.512169 0.240949 0.046153 F\n0.486473 0.886702 0.954573 F\n0.487831 0.240949 0.546153 F\n0.443041 0.894116 0.746316 F\n0.476673 0.351013 0.810998 F\n0.461819 0.473243 0.691014 F\n0.248705 0.340962 0.415452 F\n0.284349 0.683730 0.090136 F\n0.215132 0.850039 0.847220 F\n0.216937 0.068241 0.645635 F\n",
"nsites": 52,
"nelements": 4,
"elements": [
"Li",
"Mn",
"O",
"F"
],
"chemical_system": "F-Li-Mn-O",
"density": 3.3533761385952685,
"density_atomic": 0.07727296764727543,
"volume": 672.9390831391665,
"volume_molar": 7.793334387633468,
"formula_full": "Li4 Mn12 O4 F32",
"formula_reduced": "LiMn3OF8",
"formula_anonymous": "ABC3D8",
"energy": -337.76268186,
"energy_per_atom": -6.4954361896153845,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -300.21468186,
"band_gap": 0.2583,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 48.0644485,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:48.928000Z",
"spacegroup": 7
}
]
}