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=-spacegroup&page=11483",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-spacegroup&page=11481",
"results": [
{
"id": "mp-1075779",
"created_at": "2022-09-04T14:46:35.165694Z",
"structure_string": "Mg10 Si18\n1.0\n5.495423 0.000000 0.000000\n-2.174540 6.749199 0.000000\n-2.490159 -2.504543 13.123417\nMg Si\n10 18\ndirect\n0.539337 0.464745 0.677061 Mg\n0.731478 0.917498 0.380901 Mg\n0.602365 0.150374 0.542575 Mg\n0.177263 0.771391 0.407384 Mg\n0.088862 0.678949 0.619831 Mg\n0.168299 0.362307 0.458018 Mg\n0.612324 0.580355 0.034659 Mg\n0.110674 0.224828 0.900946 Mg\n0.328671 0.809704 0.175654 Mg\n0.583985 0.040124 0.978028 Mg\n0.019408 0.372734 0.109459 Si\n0.676078 0.371605 0.860179 Si\n0.340082 0.130198 0.321123 Si\n0.640198 0.877483 0.740195 Si\n0.757643 0.240080 0.260813 Si\n0.336173 0.067631 0.749898 Si\n0.751009 0.612453 0.240648 Si\n0.368038 0.621143 0.837332 Si\n0.905121 0.961378 0.193653 Si\n0.104409 0.095206 0.585991 Si\n0.043743 0.821603 0.822917 Si\n0.031281 0.925537 0.012312 Si\n0.316513 0.496262 0.286663 Si\n0.989123 0.340177 0.717462 Si\n0.385771 0.238147 0.115601 Si\n0.095098 0.600430 0.979260 Si\n0.586168 0.747266 0.554880 Si\n0.710851 0.480294 0.436387 Si\n",
"nsites": 28,
"nelements": 2,
"elements": [
"Mg",
"Si"
],
"chemical_system": "Mg-Si",
"density": 2.553831557514612,
"density_atomic": 0.05752514763320598,
"volume": 486.74364433681524,
"volume_molar": 10.468709786541709,
"formula_full": "Mg10 Si18",
"formula_reduced": "Mg5Si9",
"formula_anonymous": "A5B9",
"energy": -107.15031253,
"energy_per_atom": -3.826796876071428,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -108.42831253,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0020482,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:33.860000Z",
"spacegroup": 1
},
{
"id": "mp-1147733",
"created_at": "2022-09-04T14:46:35.217615Z",
"structure_string": "Li8 Zn2 P4 S16\n1.0\n6.145163 0.000000 0.000000\n-0.553801 10.343659 0.000000\n-2.359567 -2.154268 9.883150\nLi Zn P S\n8 2 4 16\ndirect\n0.643386 0.877338 0.249571 Li\n0.481771 0.168560 0.069657 Li\n0.881445 0.925427 0.702405 Li\n0.055154 0.918548 0.083601 Li\n0.262351 0.757151 0.483393 Li\n0.379485 0.139102 0.731634 Li\n0.876892 0.616421 0.728996 Li\n0.123616 0.388247 0.232550 Li\n0.517736 0.515759 0.987053 Zn\n0.771633 0.258089 0.484963 Zn\n0.683460 0.562484 0.360811 P\n0.444320 0.825546 0.860630 P\n0.968381 0.322616 0.864585 P\n0.208751 0.077970 0.365524 P\n0.158641 0.464453 0.023850 S\n0.419790 0.206382 0.527462 S\n0.641094 0.946564 0.034236 S\n0.905279 0.682566 0.522904 S\n0.473765 0.906783 0.697912 S\n0.718322 0.644000 0.196804 S\n0.977623 0.393299 0.693251 S\n0.164526 0.150526 0.192547 S\n0.649031 0.307028 0.905694 S\n0.910498 0.051998 0.427238 S\n0.114545 0.811858 0.872067 S\n0.381351 0.546792 0.403421 S\n0.776657 0.369917 0.309031 S\n0.085693 0.141036 0.857143 S\n0.286124 0.887689 0.312380 S\n0.538681 0.635855 0.818687 S\n",
"nsites": 30,
"nelements": 4,
"elements": [
"Li",
"Zn",
"P",
"S"
],
"chemical_system": "Li-P-S-Zn",
"density": 2.176177055156425,
"density_atomic": 0.04775493586740443,
"volume": 628.2073141779,
"volume_molar": 12.610509574802856,
"formula_full": "Li8 Zn2 P4 S16",
"formula_reduced": "Li4Zn(PS4)2",
"formula_anonymous": "AB2C4D8",
"energy": -137.58377430000002,
"energy_per_atom": -4.58612581,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -129.5357743,
"band_gap": 2.7862,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 6.3e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:32.122000Z",
"spacegroup": 1
},
{
"id": "mp-1176835",
"created_at": "2022-09-04T14:46:35.310748Z",
"structure_string": "Li8 Fe7 P12 W1 O48\n1.0\n8.677756 0.000000 0.000000\n-0.008443 8.797819 0.000000\n-0.021760 -0.056612 12.204946\nLi Fe P W O\n8 7 12 1 48\ndirect\n0.217334 0.722563 0.180721 Li\n0.219333 0.778981 0.819931 Li\n0.281439 0.222291 0.317315 Li\n0.281098 0.277143 0.684018 Li\n0.715509 0.726478 0.314993 Li\n0.717507 0.789973 0.683652 Li\n0.786111 0.222059 0.179580 Li\n0.787779 0.273759 0.828392 Li\n0.247381 0.961002 0.613630 Fe\n0.248614 0.542530 0.383365 Fe\n0.251419 0.041615 0.112529 Fe\n0.252644 0.457013 0.891059 Fe\n0.749584 0.540245 0.111629 Fe\n0.746412 0.962213 0.891677 Fe\n0.749645 0.036459 0.384098 Fe\n0.044028 0.244793 0.496466 P\n0.104210 0.393654 0.147440 P\n0.105957 0.106232 0.852391 P\n0.388933 0.603862 0.645552 P\n0.393614 0.894591 0.354344 P\n0.461003 0.749607 0.000203 P\n0.540030 0.250595 0.001030 P\n0.603555 0.392090 0.349620 P\n0.601966 0.103445 0.643812 P\n0.898209 0.611812 0.853229 P\n0.895297 0.892437 0.147391 P\n0.963844 0.752239 0.497017 P\n0.753041 0.461603 0.613787 W\n0.055222 0.637952 0.431302 O\n0.052381 0.853777 0.574860 O\n0.073315 0.894891 0.156379 O\n0.072800 0.604547 0.839678 O\n0.142168 0.165611 0.583173 O\n0.146124 0.340099 0.421979 O\n0.153679 0.434129 0.030601 O\n0.156038 0.066035 0.969031 O\n0.162100 0.233617 0.180514 O\n0.162292 0.267273 0.819502 O\n0.174548 0.514811 0.226315 O\n0.174470 0.985292 0.772829 O\n0.325918 0.014861 0.275279 O\n0.327970 0.483986 0.724740 O\n0.346831 0.766336 0.680478 O\n0.336089 0.733737 0.320536 O\n0.349621 0.567124 0.527433 O\n0.342755 0.934202 0.471647 O\n0.351206 0.836834 0.079232 O\n0.351092 0.662033 0.921183 O\n0.427382 0.111795 0.657003 O\n0.428045 0.393238 0.348807 O\n0.443724 0.142105 0.070194 O\n0.445526 0.358094 0.929068 O\n0.557345 0.642321 0.071036 O\n0.556739 0.856635 0.928975 O\n0.576674 0.592415 0.654106 O\n0.572070 0.895009 0.345324 O\n0.648029 0.338345 0.081061 O\n0.648885 0.163803 0.920887 O\n0.654911 0.070548 0.528086 O\n0.659647 0.429476 0.474761 O\n0.665760 0.234405 0.321630 O\n0.664756 0.274393 0.673706 O\n0.676211 0.517453 0.281141 O\n0.676686 0.993965 0.725045 O\n0.826267 0.013349 0.226712 O\n0.828096 0.486954 0.765803 O\n0.836942 0.732058 0.179765 O\n0.834136 0.766120 0.816897 O\n0.840558 0.559386 0.963794 O\n0.844777 0.932303 0.030782 O\n0.849808 0.653411 0.577622 O\n0.846903 0.833670 0.423969 O\n0.927344 0.104321 0.843531 O\n0.925927 0.396594 0.156530 O\n0.940154 0.141421 0.430615 O\n0.934586 0.357980 0.567589 O\n",
"nsites": 76,
"nelements": 5,
"elements": [
"Li",
"Fe",
"P",
"W",
"O"
],
"chemical_system": "Fe-Li-O-P-W",
"density": 3.1541995185779754,
"density_atomic": 0.08156339087713654,
"volume": 931.7905886782345,
"volume_molar": 7.383386952452093,
"formula_full": "Li8 Fe7 P12 W1 O48",
"formula_reduced": "Li8Fe7P12WO48",
"formula_anonymous": "AB7C8D12E48",
"energy": -577.24964359,
"energy_per_atom": -7.595390047236842,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -524.04364359,
"band_gap": 0.0343,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 36.0022954,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:42.757000Z",
"spacegroup": 1
},
{
"id": "mp-1234450",
"created_at": "2022-09-04T14:46:35.658368Z",
"structure_string": "Ba2 Mg1 Nb6 N2 O14\n1.0\n9.284492 -0.581768 0.076154\n-0.633971 10.276177 3.013737\n0.040288 0.372426 4.014364\nBa Mg Nb N O\n2 1 6 2 14\ndirect\n0.290481 0.905770 0.888344 Ba\n0.695376 0.172231 0.070139 Ba\n0.888982 0.912548 0.789459 Mg\n0.031091 0.270291 0.476574 Nb\n0.280403 0.456590 0.790132 Nb\n0.395097 0.262285 0.482702 Nb\n0.608730 0.752070 0.527492 Nb\n0.754636 0.526942 0.237338 Nb\n0.979614 0.693064 0.568357 Nb\n0.767530 0.592432 0.673457 N\n0.889372 0.394864 0.365039 N\n0.070886 0.875910 0.446130 O\n0.078641 0.298865 0.949956 O\n0.137494 0.597343 0.652131 O\n0.239827 0.425890 0.320904 O\n0.213431 0.149522 0.600212 O\n0.440419 0.583424 0.664965 O\n0.407918 0.283698 0.962668 O\n0.463468 0.863269 0.421508 O\n0.511218 0.117117 0.630398 O\n0.627066 0.728218 0.036436 O\n0.584514 0.403411 0.346448 O\n0.780623 0.886863 0.360726 O\n0.939059 0.713572 0.055746 O\n0.895247 0.110578 0.634437 O\n",
"nsites": 25,
"nelements": 5,
"elements": [
"Ba",
"Mg",
"Nb",
"N",
"O"
],
"chemical_system": "Ba-Mg-N-Nb-O",
"density": 4.961236546998455,
"density_atomic": 0.06738813465812699,
"volume": 370.98519089198453,
"volume_molar": 8.936500157708004,
"formula_full": "Ba2 Mg1 Nb6 N2 O14",
"formula_reduced": "Ba2MgNb6(NO7)2",
"formula_anonymous": "AB2C2D6E14",
"energy": -221.40566617,
"energy_per_atom": -8.8562266468,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -211.06566617,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1e-07,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:44.040000Z",
"spacegroup": 1
},
{
"id": "mp-759785",
"created_at": "2022-09-04T14:46:35.593813Z",
"structure_string": "Li8 V8 O8 F16\n1.0\n5.475832 0.000000 0.000000\n-0.061132 8.972662 0.000000\n-0.035431 -0.068358 10.129304\nLi V O F\n8 8 8 16\ndirect\n0.468169 0.419662 0.210268 Li\n0.964211 0.589831 0.212064 Li\n0.965384 0.079552 0.285208 Li\n0.451656 0.907624 0.293461 Li\n0.529534 0.078530 0.696222 Li\n0.034409 0.922679 0.695782 Li\n0.039354 0.415077 0.792998 Li\n0.538258 0.576089 0.808503 Li\n0.750529 0.905700 0.011296 V\n0.740174 0.261057 0.012341 V\n0.233635 0.739190 0.011866 V\n0.254213 0.095001 0.011137 V\n0.767052 0.418766 0.495943 V\n0.730551 0.762201 0.491232 V\n0.258987 0.246801 0.492314 V\n0.243938 0.585080 0.497466 V\n0.908350 0.086465 0.090820 O\n0.404449 0.914607 0.091656 O\n0.431529 0.246615 0.095047 O\n0.924434 0.753787 0.092543 O\n0.418466 0.745229 0.417704 O\n0.425316 0.416405 0.409098 O\n0.902423 0.591220 0.404683 O\n0.078594 0.407685 0.597697 O\n0.813690 0.418122 0.145849 F\n0.311066 0.589331 0.149802 F\n0.795226 0.919792 0.355193 F\n0.305380 0.083657 0.363289 F\n0.937992 0.259761 0.386921 F\n0.588719 0.580691 0.618585 F\n0.594360 0.247128 0.592743 F\n0.065625 0.736944 0.610931 F\n0.704484 0.918254 0.632743 F\n0.195525 0.091272 0.632382 F\n0.706817 0.409840 0.867225 F\n0.206785 0.580131 0.872527 F\n0.078440 0.236840 0.892287 F\n0.571473 0.764143 0.889871 F\n0.580944 0.086007 0.886248 F\n0.079855 0.913235 0.886049 F\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Li",
"V",
"O",
"F"
],
"chemical_system": "F-Li-O-V",
"density": 2.9863141474499777,
"density_atomic": 0.08037277483098448,
"volume": 497.6809632878273,
"volume_molar": 7.492762036229222,
"formula_full": "Li8 V8 O8 F16",
"formula_reduced": "LiVOF2",
"formula_anonymous": "ABCD2",
"energy": -274.12063179,
"energy_per_atom": -6.85301579475,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -247.63263179,
"band_gap": 1.6168000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 15.9999312,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:41.742000Z",
"spacegroup": 1
},
{
"id": "mp-759905",
"created_at": "2022-09-04T14:46:35.520275Z",
"structure_string": "Li10 V6 P16 O58\n1.0\n9.728735 0.000000 0.000000\n4.825037 8.505576 0.000000\n0.146801 0.159772 14.125226\nLi V P O\n10 6 16 58\ndirect\n0.235939 0.093145 0.553465 Li\n0.101221 0.658699 0.558133 Li\n0.236843 0.659289 0.062800 Li\n0.665460 0.098405 0.064400 Li\n0.673915 0.228609 0.555869 Li\n0.326728 0.907710 0.944276 Li\n0.764538 0.334444 0.943845 Li\n0.903828 0.332601 0.433289 Li\n0.004458 0.991110 0.009774 Li\n0.024012 0.951579 0.491163 Li\n0.435337 0.566672 0.254168 V\n0.563714 0.434851 0.744328 V\n0.436772 0.000684 0.750488 V\n0.564588 0.997795 0.252969 V\n0.005073 0.436978 0.243196 V\n0.997552 0.567303 0.755321 V\n0.082041 0.219444 0.838739 P\n0.218660 0.087380 0.340532 P\n0.085345 0.686524 0.344065 P\n0.339707 0.334496 0.131916 P\n0.327328 0.336321 0.631176 P\n0.229122 0.683206 0.843972 P\n0.306232 0.779616 0.660350 P\n0.687682 0.087760 0.844821 P\n0.308967 0.912773 0.158041 P\n0.687086 0.223218 0.340587 P\n0.774319 0.316322 0.158489 P\n0.670648 0.661417 0.367601 P\n0.664672 0.662867 0.867599 P\n0.915220 0.316821 0.654059 P\n0.783126 0.915712 0.662374 P\n0.916389 0.784336 0.161378 P\n0.999790 0.239538 0.563951 O\n0.076973 0.254974 0.334227 O\n0.218991 0.983202 0.068164 O\n0.254108 0.081266 0.840185 O\n0.079213 0.380092 0.828636 O\n0.192946 0.329045 0.176629 O\n0.082075 0.533271 0.332401 O\n0.011337 0.800974 0.082130 O\n0.084056 0.657456 0.834871 O\n0.319506 0.190355 0.670608 O\n0.376030 0.089138 0.327224 O\n0.185023 0.486980 0.678248 O\n0.339505 0.348394 0.026759 O\n0.313952 0.352044 0.526019 O\n0.330698 0.486595 0.175770 O\n0.529748 0.087709 0.827240 O\n0.491164 0.187713 0.170176 O\n0.258427 0.654671 0.331254 O\n0.210921 0.801425 0.758486 O\n0.201561 0.790479 0.580819 O\n0.222574 0.767195 0.933875 O\n0.381193 0.527992 0.828908 O\n0.486227 0.323952 0.666821 O\n0.341793 0.739016 0.163972 O\n0.530250 0.380752 0.327215 O\n0.656462 0.084189 0.339706 O\n0.201864 0.996498 0.249806 O\n0.208374 0.009879 0.430947 O\n0.804080 0.004497 0.581536 O\n0.341900 0.917806 0.659849 O\n0.462318 0.620537 0.669686 O\n0.658867 0.258406 0.831914 O\n0.520053 0.662842 0.320801 O\n0.614812 0.469221 0.172394 O\n0.774516 0.228215 0.071097 O\n0.772415 0.225852 0.428781 O\n0.795897 0.205506 0.250116 O\n0.746024 0.339344 0.655446 O\n0.512136 0.811439 0.829269 O\n0.462649 0.919071 0.167837 O\n0.674773 0.511501 0.825588 O\n0.671851 0.658151 0.972559 O\n0.661968 0.656203 0.472319 O\n0.816007 0.510671 0.326610 O\n0.623276 0.921157 0.669782 O\n0.671757 0.807224 0.323176 O\n0.910907 0.349278 0.158776 O\n0.008044 0.199929 0.740915 O\n0.988292 0.207705 0.919577 O\n0.912637 0.472979 0.674054 O\n0.811708 0.669362 0.820592 O\n0.919140 0.626008 0.166638 O\n0.744170 0.922658 0.160932 O\n0.762804 0.021963 0.938197 O\n0.804517 0.988088 0.760745 O\n0.921913 0.741925 0.663957 O\n0.021989 0.767246 0.436505 O\n0.988376 0.806148 0.259918 O\n",
"nsites": 90,
"nelements": 4,
"elements": [
"Li",
"V",
"P",
"O"
],
"chemical_system": "Li-O-P-V",
"density": 2.555225533399847,
"density_atomic": 0.07699933970192334,
"volume": 1168.8411919946882,
"volume_molar": 7.821029093642442,
"formula_full": "Li10 V6 P16 O58",
"formula_reduced": "Li5V3P8O29",
"formula_anonymous": "A3B5C8D29",
"energy": -682.86871176,
"energy_per_atom": -7.587430130666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -632.82271176,
"band_gap": 0.8421,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 3.9992055,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:38.085000Z",
"spacegroup": 1
},
{
"id": "mp-1076769",
"created_at": "2022-09-04T14:46:35.546534Z",
"structure_string": "Sr24 Ca8 Fe20 Co12 O80\n1.0\n-0.015309 -0.008565 10.883912\n11.345713 0.009379 -0.015769\n-5.652265 15.784217 -5.445594\nSr Ca Fe Co O\n24 8 20 12 80\ndirect\n0.308896 0.061916 0.608802 Sr\n0.310847 0.564071 0.610395 Sr\n0.805064 0.062258 0.610131 Sr\n0.805788 0.567193 0.611694 Sr\n0.200254 0.434394 0.388401 Sr\n0.196738 0.437273 0.892541 Sr\n0.198501 0.934998 0.388062 Sr\n0.692784 0.437158 0.387692 Sr\n0.700312 0.439482 0.893175 Sr\n0.694925 0.933927 0.389858 Sr\n0.699670 0.936731 0.893918 Sr\n0.052026 0.292745 0.108757 Sr\n0.055441 0.294826 0.610551 Sr\n0.055941 0.799123 0.611196 Sr\n0.557137 0.294951 0.609076 Sr\n0.557144 0.796680 0.109203 Sr\n0.561292 0.797258 0.609579 Sr\n0.445722 0.202029 0.386236 Sr\n0.450590 0.204903 0.892392 Sr\n0.450189 0.703171 0.388075 Sr\n0.450072 0.707199 0.893783 Sr\n0.942969 0.200374 0.386611 Sr\n0.945515 0.205960 0.893297 Sr\n0.944443 0.702515 0.387080 Sr\n0.301855 0.063207 0.103990 Ca\n0.299373 0.567844 0.105374 Ca\n0.802238 0.065817 0.103823 Ca\n0.806887 0.570390 0.104889 Ca\n0.199242 0.932373 0.897133 Ca\n0.054007 0.787699 0.104105 Ca\n0.557224 0.284695 0.105991 Ca\n0.951638 0.713459 0.897743 Ca\n0.003372 0.998421 0.499110 Fe\n0.003442 0.500546 0.499907 Fe\n0.257667 0.250578 0.004239 Fe\n0.255216 0.248333 0.499685 Fe\n0.104681 0.085440 0.245240 Fe\n0.110350 0.090519 0.754230 Fe\n0.105806 0.591767 0.246732 Fe\n0.107248 0.596224 0.752068 Fe\n0.605043 0.091484 0.247169 Fe\n0.607801 0.090006 0.749227 Fe\n0.603091 0.584783 0.243503 Fe\n0.612042 0.592587 0.752535 Fe\n0.355939 0.407294 0.244031 Fe\n0.358353 0.409522 0.750784 Fe\n0.353103 0.907299 0.246642 Fe\n0.356732 0.908925 0.752188 Fe\n0.852962 0.407796 0.246285 Fe\n0.859649 0.413387 0.752396 Fe\n0.858038 0.908621 0.246736 Fe\n0.862816 0.907490 0.753201 Fe\n0.007588 0.999526 0.003393 Co\n0.006656 0.503804 0.003367 Co\n0.506821 0.001811 0.002874 Co\n0.503837 0.999738 0.498870 Co\n0.510646 0.503663 0.008758 Co\n0.506505 0.501249 0.500756 Co\n0.256132 0.752573 0.003251 Co\n0.255540 0.752693 0.500069 Co\n0.756793 0.253489 0.005182 Co\n0.752748 0.247689 0.499298 Co\n0.759676 0.753072 0.003665 Co\n0.753973 0.750065 0.499551 Co\n0.123976 0.121998 0.491534 O\n0.127400 0.116735 0.990043 O\n0.132638 0.626887 0.491763 O\n0.125306 0.625118 0.991700 O\n0.625695 0.128249 0.492443 O\n0.624938 0.126452 0.995688 O\n0.625370 0.621603 0.490201 O\n0.629352 0.623153 0.993582 O\n0.136867 0.381760 0.013334 O\n0.129636 0.377845 0.506939 O\n0.135317 0.880077 0.012727 O\n0.131464 0.879963 0.508197 O\n0.630754 0.386832 0.014062 O\n0.624281 0.386261 0.507348 O\n0.638754 0.885026 0.014247 O\n0.629722 0.882534 0.508208 O\n0.376109 0.116391 0.490908 O\n0.375241 0.117539 0.992512 O\n0.382856 0.611812 0.491720 O\n0.381186 0.612250 0.995342 O\n0.874490 0.116614 0.491324 O\n0.875687 0.116431 0.993342 O\n0.877054 0.618299 0.491784 O\n0.880270 0.624275 0.992140 O\n0.388414 0.382018 0.017390 O\n0.380795 0.378156 0.507080 O\n0.381501 0.885395 0.011517 O\n0.380425 0.873621 0.505773 O\n0.881905 0.388967 0.014024 O\n0.874159 0.374733 0.506897 O\n0.890480 0.881861 0.015516 O\n0.881872 0.879431 0.506621 O\n0.094527 0.099298 0.141774 O\n0.083960 0.091912 0.642405 O\n0.090587 0.607042 0.142175 O\n0.077504 0.590985 0.637545 O\n0.589470 0.105729 0.142851 O\n0.575358 0.087529 0.635033 O\n0.592041 0.599317 0.139001 O\n0.583634 0.597605 0.642161 O\n0.439369 0.403599 0.354096 O\n0.441052 0.401425 0.857906 O\n0.438209 0.914826 0.361985 O\n0.445666 0.902600 0.858827 O\n0.939459 0.411349 0.360267 O\n0.942427 0.400225 0.858235 O\n0.942245 0.908619 0.358738 O\n0.947181 0.893939 0.859302 O\n0.334732 0.283156 0.138240 O\n0.330210 0.295748 0.638611 O\n0.337943 0.783693 0.143955 O\n0.330852 0.796749 0.640283 O\n0.834511 0.283987 0.143272 O\n0.831499 0.298298 0.641052 O\n0.839604 0.785850 0.142791 O\n0.834373 0.796235 0.642703 O\n0.188749 0.197597 0.358492 O\n0.194199 0.207907 0.862694 O\n0.189732 0.702239 0.358745 O\n0.194666 0.713097 0.858252 O\n0.685613 0.204056 0.359368 O\n0.689459 0.206102 0.856667 O\n0.686338 0.699029 0.353105 O\n0.699514 0.705212 0.860814 O\n0.423605 0.058885 0.240027 O\n0.431684 0.062293 0.750065 O\n0.422922 0.561959 0.239765 O\n0.434894 0.564135 0.751911 O\n0.924080 0.062489 0.240353 O\n0.933076 0.063667 0.752226 O\n0.924272 0.559857 0.240187 O\n0.933298 0.573172 0.758589 O\n0.181179 0.437723 0.247408 O\n0.181881 0.441252 0.750969 O\n0.172973 0.926954 0.241632 O\n0.182055 0.936222 0.758811 O\n0.672339 0.427046 0.241228 O\n0.681649 0.436074 0.750034 O\n0.682830 0.939199 0.249384 O\n0.685673 0.938819 0.751662 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Fe",
"Co",
"O"
],
"chemical_system": "Ca-Co-Fe-O-Sr",
"density": 4.7090408056373,
"density_atomic": 0.07387760838139798,
"volume": 1949.1697573179495,
"volume_molar": 8.151510169238701,
"formula_full": "Sr24 Ca8 Fe20 Co12 O80",
"formula_reduced": "Sr6Ca2Fe5Co3O20",
"formula_anonymous": "A2B3C5D6E20",
"energy": -1034.35573792,
"energy_per_atom": -7.183025957777777,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -914.61973792,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 128.4631301,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:34.079000Z",
"spacegroup": 1
},
{
"id": "mp-1234287",
"created_at": "2022-09-04T14:46:35.560913Z",
"structure_string": "Mg1 Fe8 O14 F2\n1.0\n-5.104404 5.328507 -2.930993\n4.506551 4.759277 -2.919336\n0.292504 -5.026449 -2.891804\nMg Fe O F\n1 8 14 2\ndirect\n0.989398 -0.006688 0.481187 Mg\n0.683658 0.269834 0.530867 Fe\n0.525374 -0.000140 0.974689 Fe\n0.252907 0.251438 0.497288 Fe\n0.723057 0.761526 0.488122 Fe\n0.493124 0.498795 0.008635 Fe\n0.988568 0.996149 0.984402 Fe\n0.294087 0.722985 0.485387 Fe\n0.051597 0.478051 -0.026719 Fe\n0.990945 0.178344 0.297895 O\n0.943845 0.211830 0.799318 O\n0.548046 0.288598 0.163589 O\n0.296057 0.005217 0.641235 O\n0.516485 0.313294 0.696674 O\n0.736257 0.573436 0.186738 O\n0.718343 0.935977 0.820892 O\n0.236367 0.437769 0.831064 O\n0.475104 0.685754 0.327320 O\n0.695978 0.987058 0.333979 O\n0.203353 0.469249 0.333675 O\n0.442251 0.714417 0.838060 O\n0.067092 0.776092 0.181239 O\n-0.011601 0.806240 0.667811 O\n0.803066 0.531621 0.686688 F\n0.271826 0.057596 0.150913 F\n",
"nsites": 25,
"nelements": 4,
"elements": [
"Mg",
"Fe",
"O",
"F"
],
"chemical_system": "F-Fe-Mg-O",
"density": 4.339356087502979,
"density_atomic": 0.08912110955213667,
"volume": 280.51715385539234,
"volume_molar": 6.757255144446997,
"formula_full": "Mg1 Fe8 O14 F2",
"formula_reduced": "MgFe8(O7F)2",
"formula_anonymous": "AB2C8D14",
"energy": -181.6687568,
"energy_per_atom": -7.266750272,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -153.0787568,
"band_gap": 0.0460000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 33.9999997,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:37.592000Z",
"spacegroup": 1
},
{
"id": "mp-1401640",
"created_at": "2022-09-04T14:46:35.578787Z",
"structure_string": "Li1 Ni3 O1 F5\n1.0\n5.133502 0.000000 0.000000\n-2.529712 4.479715 0.000000\n-0.073680 -2.868807 4.671950\nLi Ni O F\n1 3 1 5\ndirect\n0.320609 0.163774 0.560474 Li\n0.695209 0.330902 0.972433 Ni\n0.282778 0.627769 0.048950 Ni\n0.708720 0.873623 0.435625 Ni\n0.802651 0.256017 0.249379 O\n0.512662 0.451823 0.751944 F\n0.185129 0.933300 0.238698 F\n0.805495 0.053132 0.748200 F\n0.190169 0.748084 0.742973 F\n0.496579 0.561578 0.251323 F\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Li",
"Ni",
"O",
"F"
],
"chemical_system": "F-Li-Ni-O",
"density": 4.544151027036163,
"density_atomic": 0.0930759961979566,
"volume": 107.43908642924136,
"volume_molar": 6.470133016026972,
"formula_full": "Li1 Ni3 O1 F5",
"formula_reduced": "LiNi3OF5",
"formula_anonymous": "ABC3D5",
"energy": -29.5424006,
"energy_per_atom": -2.95424006,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -18.9224006,
"band_gap": 0.2993000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.00168,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:39.654000Z",
"spacegroup": 1
},
{
"id": "mp-1174834",
"created_at": "2022-09-04T14:46:35.796854Z",
"structure_string": "Li6 Mn3 Co1 O10\n1.0\n2.997486 0.000000 0.000000\n-0.152351 5.078331 0.000000\n-0.666209 -1.344477 12.032406\nLi Mn Co O\n6 3 1 10\ndirect\n0.903860 0.294889 0.802121 Li\n0.292951 0.104682 0.593817 Li\n0.690207 0.915878 0.398532 Li\n0.105577 0.696926 0.200828 Li\n0.504920 0.498410 0.002031 Li\n0.208458 0.386326 0.401890 Li\n0.005440 0.005039 0.003595 Mn\n0.792369 0.591136 0.592018 Mn\n0.391420 0.803300 0.798583 Mn\n0.614110 0.207354 0.210207 Co\n0.420566 0.137908 0.898735 O\n0.814895 0.927197 0.700006 O\n0.278150 0.727229 0.511444 O\n0.640685 0.514668 0.288166 O\n0.026515 0.332840 0.101643 O\n0.320677 0.477883 0.690574 O\n0.761267 0.269360 0.507515 O\n0.172359 0.056084 0.292139 O\n0.577933 0.883763 0.104443 O\n0.977642 0.669130 0.901715 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 3.856585843272331,
"density_atomic": 0.10919414458928668,
"volume": 183.1600043686065,
"volume_molar": 5.515076639549817,
"formula_full": "Li6 Mn3 Co1 O10",
"formula_reduced": "Li6Mn3CoO10",
"formula_anonymous": "AB3C6D10",
"energy": -135.35668319,
"energy_per_atom": -6.7678341595000004,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -121.84468319,
"band_gap": 0.0734999999999996,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 13.9974306,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:42.025000Z",
"spacegroup": 1
},
{
"id": "mp-532267",
"created_at": "2022-09-04T14:46:35.672720Z",
"structure_string": "Sr8 Ga16 S31\n1.0\n11.984224 0.000000 0.000000\n-5.797455 10.599506 0.000000\n-3.098051 -5.296624 10.607782\nSr Ga S\n8 16 31\ndirect\n0.126078 0.875571 0.248311 Sr\n0.625283 0.877593 0.246272 Sr\n0.375145 0.616562 0.749084 Sr\n0.121813 0.372738 0.249651 Sr\n0.877253 0.626296 0.750231 Sr\n0.622767 0.370523 0.248785 Sr\n0.375762 0.132852 0.751087 Sr\n0.873440 0.124570 0.752292 Sr\n0.378070 0.969159 0.995434 Ga\n0.389358 0.862180 0.499949 Ga\n0.136184 0.612579 0.999394 Ga\n0.033025 0.640837 0.501618 Ga\n0.858814 0.891112 0.997956 Ga\n0.889149 0.862748 0.500235 Ga\n0.531998 0.639413 0.499515 Ga\n0.640244 0.532704 0.000071 Ga\n0.360050 0.468114 0.001437 Ga\n0.468705 0.361475 0.500789 Ga\n0.108990 0.135776 0.498963 Ga\n0.137472 0.106808 0.997646 Ga\n0.969042 0.362343 0.501791 Ga\n0.861761 0.385216 0.998047 Ga\n0.610377 0.137171 0.501602 Ga\n0.610213 0.023587 0.990129 Ga\n0.165258 0.815353 0.995885 S\n0.418338 0.918001 0.338192 S\n0.190711 0.846757 0.506092 S\n0.080481 0.580859 0.162128 S\n0.686373 0.842948 0.498301 S\n0.918380 0.917707 0.336246 S\n0.349766 0.659890 0.503206 S\n0.088034 0.586008 0.666755 S\n0.843128 0.691220 0.998963 S\n0.650215 0.849198 0.992191 S\n0.917271 0.917773 0.835082 S\n0.582998 0.582521 0.164049 S\n0.340038 0.648748 0.998677 S\n0.583265 0.583302 0.663967 S\n0.150373 0.339855 0.499477 S\n0.848730 0.658928 0.500139 S\n0.416903 0.416931 0.336336 S\n0.658126 0.350015 0.998687 S\n0.416235 0.416999 0.835721 S\n0.079971 0.080269 0.161449 S\n0.341285 0.144205 0.993448 S\n0.156271 0.309241 0.001348 S\n0.919900 0.420985 0.338445 S\n0.651920 0.341630 0.502795 S\n0.080646 0.081662 0.663000 S\n0.312700 0.157320 0.500486 S\n0.588859 0.090108 0.181636 S\n0.918053 0.417963 0.836259 S\n0.814016 0.158657 0.503206 S\n0.579831 0.080405 0.665411 S\n0.828634 0.179918 0.997133 S\n",
"nsites": 55,
"nelements": 3,
"elements": [
"Sr",
"Ga",
"S"
],
"chemical_system": "Ga-S-Sr",
"density": 3.463531985671633,
"density_atomic": 0.04081713901344581,
"volume": 1347.4731774287789,
"volume_molar": 14.753951172364657,
"formula_full": "Sr8 Ga16 S31",
"formula_reduced": "Sr8Ga16S31",
"formula_anonymous": "A8B16C31",
"energy": -268.81877181,
"energy_per_atom": -4.887614032909091,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -253.22577181,
"band_gap": 1.845,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.41e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:37.587000Z",
"spacegroup": 1
},
{
"id": "mp-1236376",
"created_at": "2022-09-04T14:46:35.675005Z",
"structure_string": "Li1 Ta2 Te4 Br10 O1\n1.0\n7.390367 -0.033395 -0.368428\n2.499067 8.830514 -0.213371\n0.160256 1.122870 10.020683\nLi Ta Te Br O\n1 2 4 10 1\ndirect\n0.117809 0.245598 0.311078 Li\n0.488894 0.373225 0.368193 Ta\n0.509675 0.633627 0.642142 Ta\n0.910017 0.832410 0.011963 Te\n0.069411 0.204477 0.973636 Te\n0.184932 0.934165 0.138574 Te\n0.795404 0.102250 0.848997 Te\n0.437704 0.187534 0.177577 Br\n0.612570 0.521328 0.193175 Br\n0.147169 0.526592 0.291085 Br\n0.813597 0.188263 0.421287 Br\n0.678829 0.771092 0.487344 Br\n0.349255 0.198470 0.521850 Br\n0.195587 0.796537 0.557145 Br\n0.841856 0.450916 0.721697 Br\n0.370844 0.474064 0.801477 Br\n0.531578 0.808395 0.824029 Br\n0.503204 0.493912 0.502496 O\n",
"nsites": 18,
"nelements": 5,
"elements": [
"Li",
"Ta",
"Te",
"Br",
"O"
],
"chemical_system": "Br-Li-O-Ta-Te",
"density": 4.28839241751447,
"density_atomic": 0.02743681703363182,
"volume": 656.0527767465064,
"volume_molar": 21.94912315309065,
"formula_full": "Li1 Ta2 Te4 Br10 O1",
"formula_reduced": "LiTa2Te4Br10O",
"formula_anonymous": "ABC2D4E10",
"energy": -81.51511404,
"energy_per_atom": -4.528617446666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -75.48811404,
"band_gap": 0.2445999999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.0074043,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:40.948000Z",
"spacegroup": 1
}
]
}