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=-formula_anonymous&page=11491",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-formula_anonymous&page=11489",
"results": [
{
"id": "mp-705559",
"created_at": "2022-09-04T14:47:55.117240Z",
"structure_string": "Na6 Ca6 Zr4 Si8 O30 F6\n1.0\n9.069849 0.000000 0.000000\n-1.075577 9.754364 0.000000\n-0.369063 -1.114280 9.881797\nNa Ca Zr Si O F\n6 6 4 8 30 6\ndirect\n0.848907 0.490513 0.192395 Na\n0.793805 0.789748 0.371102 Na\n0.555931 0.135244 0.398118 Na\n0.444069 0.864756 0.601882 Na\n0.206195 0.210252 0.628898 Na\n0.151093 0.509487 0.807605 Na\n0.818269 0.414805 0.534704 Ca\n0.851522 0.921066 0.036814 Ca\n0.589157 0.645637 0.962969 Ca\n0.410843 0.354363 0.037031 Ca\n0.148478 0.078934 0.963186 Ca\n0.181731 0.585195 0.465296 Ca\n0.626019 0.139080 0.066228 Zr\n0.547132 0.507512 0.328767 Zr\n0.452868 0.492488 0.671233 Zr\n0.373981 0.860920 0.933772 Zr\n0.246617 0.609109 0.142380 Si\n0.168360 0.039452 0.343381 Si\n0.911372 0.221399 0.840062 Si\n0.058527 0.833702 0.708630 Si\n0.941473 0.166298 0.291370 Si\n0.088628 0.778601 0.159938 Si\n0.831640 0.960548 0.656619 Si\n0.753383 0.390891 0.857620 Si\n0.855867 0.143003 0.972481 O\n0.964487 0.885727 0.573658 O\n0.847839 0.128513 0.695813 O\n0.701216 0.486243 0.744827 O\n0.909074 0.751855 0.161751 O\n0.931979 0.328266 0.331976 O\n0.069168 0.094504 0.192250 O\n0.755383 0.556149 0.399846 O\n0.630661 0.301251 0.938704 O\n0.585386 0.535659 0.141502 O\n0.781625 0.079594 0.229523 O\n0.436019 0.725851 0.790758 O\n0.489327 0.280480 0.602152 O\n0.562607 0.366908 0.501942 O\n0.598596 0.910064 0.010406 O\n0.401404 0.089936 0.989594 O\n0.437393 0.633092 0.498058 O\n0.510673 0.719520 0.397848 O\n0.563981 0.274149 0.209242 O\n0.218375 0.920406 0.770477 O\n0.414614 0.464341 0.858498 O\n0.369339 0.698749 0.061296 O\n0.244617 0.443851 0.600154 O\n0.930832 0.905496 0.807750 O\n0.068021 0.671734 0.668024 O\n0.090926 0.248145 0.838249 O\n0.298784 0.513757 0.255173 O\n0.152161 0.871487 0.304187 O\n0.035513 0.114273 0.426342 O\n0.144133 0.856997 0.027519 O\n0.837888 0.517599 0.971363 F\n0.729699 0.974908 0.506389 F\n0.676279 0.884523 0.709587 F\n0.323721 0.115477 0.290413 F\n0.270301 0.025092 0.493611 F\n0.162112 0.482401 0.028637 F\n",
"nsites": 60,
"nelements": 6,
"elements": [
"Na",
"Ca",
"Zr",
"Si",
"O",
"F"
],
"chemical_system": "Ca-F-Na-O-Si-Zr",
"density": 2.966769422980509,
"density_atomic": 0.06863036484897093,
"volume": 874.2485943654378,
"volume_molar": 8.774746824168016,
"formula_full": "Na6 Ca6 Zr4 Si8 O30 F6",
"formula_reduced": "Na3Ca3Zr2Si4(O5F)3",
"formula_anonymous": "A2B3C3D3E4F15",
"energy": -428.13225355,
"energy_per_atom": -7.135537559166666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -411.41025355,
"band_gap": 3.0769999999999995,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.54e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:11.132000Z",
"spacegroup": 2
},
{
"id": "mp-1248208",
"created_at": "2022-09-04T14:45:08.881725Z",
"structure_string": "Na6 Ca6 Zr4 Si8 O30 F6\n1.0\n8.963994 -0.618302 0.285893\n-0.553996 10.086787 0.972208\n0.410804 1.028293 10.007834\nNa Ca Zr Si O F\n6 6 4 8 30 6\ndirect\n0.164052 0.534046 0.200748 Na\n0.177177 0.213254 0.355662 Na\n0.424599 0.845191 0.390551 Na\n0.575401 0.154809 0.609449 Na\n0.822823 0.786746 0.644338 Na\n0.835948 0.465954 0.799252 Na\n0.166618 0.515796 0.569796 Ca\n0.149209 0.063052 0.039394 Ca\n0.396980 0.358387 0.977647 Ca\n0.603020 0.641613 0.022353 Ca\n0.850791 0.936948 0.960606 Ca\n0.833382 0.484204 0.430204 Ca\n0.380229 0.851528 0.061219 Zr\n0.450750 0.488331 0.328156 Zr\n0.549250 0.511669 0.671844 Zr\n0.619771 0.148472 0.938781 Zr\n0.751964 0.379478 0.134875 Si\n0.832336 0.945204 0.348224 Si\n0.087246 0.786214 0.849818 Si\n0.949743 0.186481 0.705476 Si\n0.050257 0.813519 0.294524 Si\n0.912754 0.213786 0.150182 Si\n0.167664 0.054796 0.651776 Si\n0.248036 0.620522 0.865125 Si\n0.153366 0.854722 0.975208 O\n0.033584 0.133346 0.572359 O\n0.141010 0.890121 0.701533 O\n0.290927 0.513300 0.771403 O\n0.096175 0.237120 0.135804 O\n0.032874 0.649152 0.337622 O\n0.932420 0.896691 0.193250 O\n0.238287 0.427091 0.400815 O\n0.379674 0.707666 0.930697 O\n0.415794 0.461390 0.144723 O\n0.221081 0.886011 0.234864 O\n0.557283 0.291155 0.795953 O\n0.488481 0.706501 0.580636 O\n0.413894 0.606054 0.505007 O\n0.399167 0.079811 0.018331 O\n0.600833 0.920189 0.981669 O\n0.586106 0.393946 0.494993 O\n0.511519 0.293499 0.419364 O\n0.442717 0.708845 0.204047 O\n0.778919 0.113989 0.765136 O\n0.584206 0.538610 0.855277 O\n0.620326 0.292334 0.069303 O\n0.761713 0.572909 0.599185 O\n0.067580 0.103309 0.806750 O\n0.967126 0.350848 0.662378 O\n0.903825 0.762880 0.864196 O\n0.709073 0.486700 0.228597 O\n0.858990 0.109879 0.298467 O\n0.966416 0.866654 0.427641 O\n0.846634 0.145278 0.024792 O\n0.155038 0.505750 0.996058 F\n0.263526 0.047898 0.499921 F\n0.325730 0.125040 0.698698 F\n0.674270 0.874960 0.301302 F\n0.736474 0.952102 0.500079 F\n0.844962 0.494250 0.003942 F\n",
"nsites": 60,
"nelements": 6,
"elements": [
"Na",
"Ca",
"Zr",
"Si",
"O",
"F"
],
"chemical_system": "Ca-F-Na-O-Si-Zr",
"density": 2.9113078826358,
"density_atomic": 0.06734737139506128,
"volume": 890.9033679731697,
"volume_molar": 8.941909142487505,
"formula_full": "Na6 Ca6 Zr4 Si8 O30 F6",
"formula_reduced": "Na3Ca3Zr2Si4(O5F)3",
"formula_anonymous": "A2B3C3D3E4F15",
"energy": -429.03788498,
"energy_per_atom": -7.150631416333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -412.31588498,
"band_gap": 3.0164,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003182,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:51.353000Z",
"spacegroup": 2
},
{
"id": "mp-1211951",
"created_at": "2022-09-04T14:43:51.492042Z",
"structure_string": "K6 Mo6 C6 Se8 N4\n1.0\n-5.866497 5.866497 4.812699\n5.866497 -5.866497 4.812699\n5.866497 5.866497 -4.812699\nK Mo C Se N\n6 6 6 8 4\ndirect\n0.870077 0.778648 0.648725 K\n0.129923 0.221352 0.351275 K\n0.778648 0.129923 0.908572 K\n0.221352 0.870077 0.091428 K\n0.250000 0.750000 0.500000 K\n0.750000 0.250000 0.500000 K\n0.703512 0.703512 0.000000 Mo\n0.296488 0.296488 0.000000 Mo\n0.553618 0.654866 0.208484 Mo\n0.446382 0.345134 0.791516 Mo\n0.654866 0.446382 0.101248 Mo\n0.345134 0.553618 0.898752 Mo\n0.934369 0.934369 0.000000 C\n0.065631 0.065631 0.000000 C\n0.605747 0.832275 0.438022 C\n0.394253 0.167725 0.561978 C\n0.832275 0.394253 0.226529 C\n0.167725 0.605747 0.773471 C\n0.489745 0.593791 0.704145 Se\n0.510255 0.406209 0.295855 Se\n0.889647 0.785600 0.295855 Se\n0.593791 0.889647 0.104046 Se\n0.110353 0.214400 0.704145 Se\n0.406209 0.110353 0.895954 Se\n0.785600 0.489745 0.895954 Se\n0.214400 0.510255 0.104046 Se\n0.631051 0.929840 0.560892 N\n0.368949 0.070160 0.439109 N\n0.929840 0.368949 0.298789 N\n0.070160 0.631051 0.701211 N\n",
"nsites": 30,
"nelements": 5,
"elements": [
"K",
"Mo",
"C",
"Se",
"N"
],
"chemical_system": "C-K-Mo-N-Se",
"density": 3.9349804000503865,
"density_atomic": 0.0452808798539473,
"volume": 662.5312956984159,
"volume_molar": 13.299522402003477,
"formula_full": "K6 Mo6 C6 Se8 N4",
"formula_reduced": "K3Mo3C3(Se2N)2",
"formula_anonymous": "A2B3C3D3E4",
"energy": -207.83952001,
"energy_per_atom": -6.927984000333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -202.61952001,
"band_gap": 0.0961,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001687,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:24.155000Z",
"spacegroup": 87
},
{
"id": "mp-1228452",
"created_at": "2022-09-04T14:43:50.059216Z",
"structure_string": "Ba3 Ti3 Fe3 Bi2 O18\n1.0\n2.818583 -4.881929 0.000000\n2.818583 4.881929 0.000000\n0.000000 0.000000 13.886766\nBa Ti Fe Bi O\n3 3 3 2 18\ndirect\n0.000000 0.000000 0.988562 Ba\n0.666667 0.333333 0.169016 Ba\n0.000000 0.000000 0.497529 Ba\n0.666667 0.333333 0.910530 Ti\n0.333333 0.666667 0.064738 Ti\n0.000000 0.000000 0.739750 Ti\n0.000000 0.000000 0.255506 Fe\n0.666667 0.333333 0.421800 Fe\n0.333333 0.666667 0.585861 Fe\n0.333333 0.666667 0.296815 Bi\n0.666667 0.333333 0.700022 Bi\n0.825427 0.174573 0.827364 O\n0.503365 0.496635 0.503335 O\n0.163512 0.836488 0.666531 O\n0.830298 0.169702 0.336948 O\n0.501928 0.498072 0.002259 O\n0.173547 0.826453 0.175743 O\n0.672975 0.836488 0.666531 O\n0.339403 0.169702 0.336948 O\n0.993269 0.496635 0.503335 O\n0.652906 0.826453 0.175743 O\n0.349145 0.174573 0.827364 O\n0.996145 0.498072 0.002259 O\n0.825427 0.650855 0.827364 O\n0.503365 0.006731 0.503335 O\n0.163512 0.327025 0.666531 O\n0.830298 0.660597 0.336948 O\n0.501928 0.003855 0.002259 O\n0.173547 0.347094 0.175743 O\n",
"nsites": 29,
"nelements": 5,
"elements": [
"Ba",
"Ti",
"Fe",
"Bi",
"O"
],
"chemical_system": "Ba-Bi-Fe-O-Ti",
"density": 6.20938070450685,
"density_atomic": 0.07588301841612957,
"volume": 382.1671910962863,
"volume_molar": 7.936084891847085,
"formula_full": "Ba3 Ti3 Fe3 Bi2 O18",
"formula_reduced": "Ba3Ti3Fe3(BiO9)2",
"formula_anonymous": "A2B3C3D3E18",
"energy": -222.04006855,
"energy_per_atom": -7.656554087931035,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -202.90606855,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 14.2526968,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:19.682000Z",
"spacegroup": 156
},
{
"id": "mp-684803",
"created_at": "2022-09-04T14:43:07.563266Z",
"structure_string": "Ba3 La3 Mn2 W3 O18\n1.0\n13.969205 -2.914305 0.000000\n13.969205 2.914305 0.000000\n13.361213 0.000000 5.010974\nBa La Mn W O\n3 3 2 3 18\ndirect\n0.916341 0.916341 0.916341 Ba\n0.190027 0.190027 0.190027 Ba\n0.085437 0.085437 0.085437 Ba\n0.820354 0.820354 0.820354 La\n0.639591 0.639591 0.639591 La\n0.366202 0.366202 0.366202 La\n0.724409 0.724409 0.724409 Mn\n0.276594 0.276594 0.276594 Mn\n0.999640 0.999640 0.999640 W\n0.553108 0.553108 0.553108 W\n0.447400 0.447400 0.447400 W\n0.854682 0.854682 0.363456 O\n0.854682 0.363456 0.854682 O\n0.363456 0.854682 0.854682 O\n0.887580 0.429500 0.429500 O\n0.429500 0.429500 0.887580 O\n0.429500 0.887580 0.429500 O\n0.692464 0.199261 0.692464 O\n0.692464 0.692464 0.199261 O\n0.199261 0.692464 0.692464 O\n0.795161 0.307873 0.307873 O\n0.307873 0.307873 0.795161 O\n0.307873 0.795161 0.307873 O\n0.565453 0.114784 0.565453 O\n0.565453 0.565453 0.114784 O\n0.114784 0.565453 0.565453 O\n0.641960 0.139376 0.139376 O\n0.139376 0.641960 0.139376 O\n0.139376 0.139376 0.641960 O\n",
"nsites": 29,
"nelements": 5,
"elements": [
"Ba",
"La",
"Mn",
"W",
"O"
],
"chemical_system": "Ba-La-Mn-O-W",
"density": 7.236727454375725,
"density_atomic": 0.07107864837923235,
"volume": 407.99875435550877,
"volume_molar": 8.47250320218461,
"formula_full": "Ba3 La3 Mn2 W3 O18",
"formula_reduced": "Ba3La3Mn2(WO6)3",
"formula_anonymous": "A2B3C3D3E18",
"energy": -249.66897563,
"energy_per_atom": -8.609275021724137,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -220.65297563,
"band_gap": 1.4413999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.0028718,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:10.879000Z",
"spacegroup": 160
},
{
"id": "mp-1214361",
"created_at": "2022-09-04T14:42:17.104541Z",
"structure_string": "Ca4 Mn6 Si6 H6 O28\n1.0\n6.202882 0.000000 0.000000\n0.000000 9.083094 0.000000\n0.000000 3.774280 9.643896\nCa Mn Si H O\n4 6 6 6 28\ndirect\n0.250000 0.204301 0.179904 Ca\n0.750000 0.795699 0.820096 Ca\n0.250000 0.330018 0.812620 Ca\n0.750000 0.669982 0.187380 Ca\n0.500000 0.500000 0.500000 Mn\n0.000000 0.500000 0.500000 Mn\n0.500000 0.000000 0.000000 Mn\n0.000000 0.000000 0.000000 Mn\n0.500000 0.000000 0.500000 Mn\n0.000000 0.000000 0.500000 Mn\n0.250000 0.663979 0.004778 Si\n0.750000 0.336021 0.995222 Si\n0.250000 0.707463 0.698598 Si\n0.750000 0.292537 0.301402 Si\n0.250000 0.806732 0.311804 Si\n0.750000 0.193268 0.688196 Si\n0.250000 0.084679 0.662886 H\n0.750000 0.915321 0.337114 H\n0.250000 0.491848 0.236901 H\n0.750000 0.508152 0.763099 H\n0.250000 0.291175 0.485880 H\n0.750000 0.708825 0.514120 H\n0.250000 0.060978 0.883144 O\n0.750000 0.939022 0.116856 O\n0.465212 0.693099 0.336205 O\n0.534788 0.306901 0.663795 O\n0.965212 0.306901 0.663795 O\n0.034788 0.693099 0.336205 O\n0.250000 0.491174 0.141231 O\n0.750000 0.508826 0.858769 O\n0.469438 0.816158 0.668183 O\n0.530562 0.183842 0.331817 O\n0.969438 0.183842 0.331817 O\n0.030562 0.816158 0.668183 O\n0.250000 0.914013 0.409242 O\n0.750000 0.085987 0.590758 O\n0.250000 0.945608 0.153582 O\n0.750000 0.054392 0.846418 O\n0.250000 0.574186 0.627305 O\n0.750000 0.425814 0.372695 O\n0.250000 0.602613 0.870637 O\n0.750000 0.397387 0.129363 O\n0.250000 0.105189 0.562673 O\n0.750000 0.894811 0.437327 O\n0.477129 0.757676 0.003776 O\n0.522871 0.242324 0.996224 O\n0.977129 0.242324 0.996224 O\n0.022871 0.757676 0.003776 O\n0.250000 0.411511 0.436753 O\n0.750000 0.588489 0.563247 O\n",
"nsites": 50,
"nelements": 5,
"elements": [
"Ca",
"Mn",
"Si",
"H",
"O"
],
"chemical_system": "Ca-H-Mn-O-Si",
"density": 3.399875919799757,
"density_atomic": 0.09202168003390254,
"volume": 543.3502190090319,
"volume_molar": 6.544263001698436,
"formula_full": "Ca4 Mn6 Si6 H6 O28",
"formula_reduced": "Ca2Mn3Si3H3O14",
"formula_anonymous": "A2B3C3D3E14",
"energy": -384.63915786,
"energy_per_atom": -7.6927831572,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -355.39515786,
"band_gap": 1.7368000000000006,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 24.0055704,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:42.536000Z",
"spacegroup": 11
},
{
"id": "mp-695170",
"created_at": "2022-09-04T14:43:08.439671Z",
"structure_string": "Nd3 Al3 Si3 N2 O12\n1.0\n4.062076 6.875664 0.000000\n-4.062076 6.875664 0.000000\n0.000000 0.067884 4.922636\nNd Al Si N O\n3 3 3 2 12\ndirect\n0.583185 0.012655 0.005755 Nd\n0.987345 0.416815 0.994245 Nd\n0.416012 0.583988 0.000000 Nd\n0.237223 0.990037 0.520378 Al\n0.005642 0.994358 0.000000 Al\n0.009963 0.762777 0.479622 Al\n0.669783 0.666602 0.542043 Si\n0.333398 0.330217 0.457957 Si\n0.738190 0.261810 0.500000 Si\n0.699205 0.460582 0.684879 N\n0.539418 0.300795 0.315121 N\n0.212891 0.859410 0.248964 O\n0.473128 0.846055 0.677423 O\n0.872892 0.895182 0.198405 O\n0.659744 0.677298 0.209080 O\n0.844332 0.700425 0.666323 O\n0.140590 0.787109 0.751036 O\n0.153945 0.526872 0.322577 O\n0.908684 0.212668 0.265136 O\n0.104818 0.127108 0.801595 O\n0.322702 0.340256 0.790920 O\n0.299575 0.155668 0.333677 O\n0.787332 0.091316 0.734864 O\n",
"nsites": 23,
"nelements": 5,
"elements": [
"Nd",
"Al",
"Si",
"N",
"O"
],
"chemical_system": "Al-N-Nd-O-Si",
"density": 4.939427170997082,
"density_atomic": 0.08364450720656524,
"volume": 274.9732261940415,
"volume_molar": 7.199684666834075,
"formula_full": "Nd3 Al3 Si3 N2 O12",
"formula_reduced": "Nd3Al3Si3(NO6)2",
"formula_anonymous": "A2B3C3D3E12",
"energy": -192.50704761,
"energy_per_atom": -8.369871635217391,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -183.54104761,
"band_gap": 3.8758,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:05.811000Z",
"spacegroup": 5
},
{
"id": "mp-1177682",
"created_at": "2022-09-04T14:39:43.499633Z",
"structure_string": "Li3 Fe2 O3 F3\n1.0\n13.676185 -1.612362 0.000000\n13.676185 1.612362 0.000000\n13.486095 0.000000 2.786215\nLi Fe O F\n3 2 3 3\ndirect\n0.856312 0.856312 0.856312 Li\n0.733625 0.733625 0.733625 Li\n0.128506 0.128506 0.128506 Li\n0.997372 0.997372 0.997372 Fe\n0.256261 0.256261 0.256261 Fe\n0.915197 0.915197 0.915197 O\n0.684812 0.684812 0.684812 O\n0.303138 0.303138 0.303138 O\n0.809546 0.809546 0.809546 F\n0.201650 0.201650 0.201650 F\n0.081408 0.081408 0.081408 F\n",
"nsites": 11,
"nelements": 4,
"elements": [
"Li",
"Fe",
"O",
"F"
],
"chemical_system": "F-Fe-Li-O",
"density": 3.209610182495757,
"density_atomic": 0.08952009664600717,
"volume": 122.87743659949041,
"volume_molar": 6.727138358455518,
"formula_full": "Li3 Fe2 O3 F3",
"formula_reduced": "Li3Fe2(OF)3",
"formula_anonymous": "A2B3C3D3",
"energy": -69.75864796,
"energy_per_atom": -6.341695269090909,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -61.79964796,
"band_gap": 0.984,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.9894424,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:32.900000Z",
"spacegroup": 160
},
{
"id": "mp-765357",
"created_at": "2022-09-04T14:44:05.290427Z",
"structure_string": "Li6 V4 O6 F6\n1.0\n-1.624160 -2.791546 -0.003288\n4.924156 -2.820291 -0.011642\n-0.007357 -1.837636 13.345472\nLi V O F\n6 4 6 6\ndirect\n0.787195 0.927629 0.422916 Li\n0.287220 0.427608 0.422924 Li\n0.607964 0.871844 0.783413 Li\n0.107851 0.371628 0.783352 Li\n0.697539 0.565915 0.603348 Li\n0.197572 0.065889 0.603329 Li\n0.999179 0.001115 0.994661 V\n0.887277 0.628651 0.223007 V\n0.504087 0.500980 0.994472 V\n0.386628 0.128499 0.222981 V\n0.870397 0.954567 0.250639 O\n0.371171 0.454537 0.250608 O\n0.537877 0.848856 0.932947 O\n0.034672 0.348556 0.932693 O\n0.963132 0.652515 0.079234 O\n0.456885 0.152765 0.079199 O\n0.714195 0.902831 0.566197 F\n0.214175 0.402864 0.566215 F\n0.805028 0.601543 0.390795 F\n0.304923 0.101562 0.390797 F\n0.628193 0.546450 0.746046 F\n0.128514 0.046436 0.745934 F\n",
"nsites": 22,
"nelements": 4,
"elements": [
"Li",
"V",
"O",
"F"
],
"chemical_system": "F-Li-O-V",
"density": 3.091082992274932,
"density_atomic": 0.08992746450858614,
"volume": 244.64161332936806,
"volume_molar": 6.696664687377031,
"formula_full": "Li6 V4 O6 F6",
"formula_reduced": "Li3V2(OF)3",
"formula_anonymous": "A2B3C3D3",
"energy": -150.41634531999998,
"energy_per_atom": -6.837106605454545,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -136.72234532,
"band_gap": 0.4393,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0001782,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:31.612000Z",
"spacegroup": 160
},
{
"id": "mp-1095560",
"created_at": "2022-09-04T14:42:38.669051Z",
"structure_string": "Zr3 Al3 Ni3 H2\n1.0\n3.378490 -5.851717 0.000000\n3.378490 5.851717 0.000000\n0.000000 0.000000 3.713374\nZr Al Ni H\n3 3 3 2\ndirect\n0.406072 0.406072 0.500000 Zr\n0.593928 0.000000 0.500000 Zr\n0.000000 0.593928 0.500000 Zr\n0.752988 0.752988 0.000000 Al\n0.247012 0.000000 0.000000 Al\n0.000000 0.247012 0.000000 Al\n0.000000 0.000000 0.500000 Ni\n0.666667 0.333333 0.000000 Ni\n0.333333 0.666667 0.000000 Ni\n0.333333 0.666667 0.500000 H\n0.666667 0.333333 0.500000 H\n",
"nsites": 11,
"nelements": 4,
"elements": [
"Zr",
"Al",
"Ni",
"H"
],
"chemical_system": "Al-H-Ni-Zr",
"density": 6.024728828890271,
"density_atomic": 0.07491832254364662,
"volume": 146.82656560538334,
"volume_molar": 8.038274958027209,
"formula_full": "Zr3 Al3 Ni3 H2",
"formula_reduced": "Zr3Al3Ni3H2",
"formula_anonymous": "A2B3C3D3",
"energy": -68.13003095,
"energy_per_atom": -6.193639177272728,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -67.77203095,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0141151,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:06.027000Z",
"spacegroup": 189
},
{
"id": "mp-1199227",
"created_at": "2022-09-04T14:45:37.377778Z",
"structure_string": "S24 N24 Cl24 O16\n1.0\n7.677302 0.000000 0.000000\n0.000000 10.786733 0.000000\n0.000000 10.185576 23.108538\nS N Cl O\n24 24 24 16\ndirect\n0.707292 0.983523 0.439864 S\n0.792708 0.983523 0.939864 S\n0.292708 0.016477 0.560136 S\n0.207292 0.016477 0.060136 S\n0.977019 0.485564 0.311085 S\n0.522981 0.485564 0.811085 S\n0.022981 0.514436 0.688915 S\n0.477019 0.514436 0.188915 S\n0.472351 0.182404 0.371462 S\n0.027649 0.182404 0.871462 S\n0.527649 0.817596 0.628538 S\n0.972351 0.817596 0.128538 S\n0.747851 0.106098 0.319111 S\n0.752149 0.106098 0.819111 S\n0.252149 0.893902 0.680889 S\n0.247851 0.893902 0.180889 S\n0.174451 0.574834 0.382284 S\n0.325549 0.574834 0.882284 S\n0.825549 0.425166 0.617716 S\n0.674451 0.425166 0.117716 S\n0.953900 0.352917 0.431610 S\n0.546100 0.352917 0.931610 S\n0.046100 0.647083 0.568390 S\n0.453900 0.647083 0.068390 S\n0.558905 0.095527 0.432119 N\n0.941095 0.095527 0.932119 N\n0.441095 0.904473 0.567881 N\n0.058905 0.904473 0.067881 N\n0.598352 0.208230 0.318391 N\n0.901648 0.208230 0.818391 N\n0.401648 0.791770 0.681609 N\n0.098352 0.791770 0.181609 N\n0.821907 0.020036 0.381794 N\n0.678093 0.020036 0.881794 N\n0.178093 0.979964 0.618206 N\n0.321907 0.979964 0.118206 N\n0.926063 0.355366 0.369121 N\n0.573937 0.355366 0.869121 N\n0.073937 0.644634 0.630879 N\n0.426063 0.644634 0.130879 N\n0.113133 0.442177 0.435395 N\n0.386867 0.442177 0.935395 N\n0.886867 0.557823 0.564605 N\n0.613133 0.557823 0.064605 N\n0.133974 0.572048 0.321430 N\n0.366026 0.572048 0.821430 N\n0.866026 0.427952 0.678570 N\n0.633974 0.427952 0.178570 N\n0.570985 0.804717 0.448140 Cl\n0.929015 0.804717 0.948140 Cl\n0.429015 0.195283 0.551860 Cl\n0.070985 0.195283 0.051860 Cl\n0.267156 0.070364 0.363203 Cl\n0.232844 0.070364 0.863203 Cl\n0.732844 0.929636 0.636797 Cl\n0.767156 0.929636 0.136797 Cl\n0.635652 0.972498 0.290022 Cl\n0.864348 0.972498 0.790022 Cl\n0.364348 0.027502 0.709978 Cl\n0.135652 0.027502 0.209978 Cl\n0.735338 0.437524 0.449274 Cl\n0.764662 0.437524 0.949274 Cl\n0.264662 0.562476 0.550726 Cl\n0.235338 0.562476 0.050726 Cl\n0.031409 0.732793 0.385599 Cl\n0.468591 0.732793 0.885599 Cl\n0.968591 0.267207 0.614401 Cl\n0.531409 0.267207 0.114401 Cl\n0.752049 0.615303 0.293055 Cl\n0.747951 0.615303 0.793055 Cl\n0.247951 0.384697 0.706945 Cl\n0.252049 0.384697 0.206945 Cl\n0.400228 0.306428 0.369158 O\n0.099772 0.306428 0.869158 O\n0.599772 0.693572 0.630842 O\n0.900228 0.693572 0.130842 O\n0.882816 0.173074 0.278781 O\n0.617184 0.173074 0.778781 O\n0.117184 0.826926 0.721219 O\n0.382816 0.826926 0.221219 O\n0.352407 0.605952 0.388261 O\n0.147593 0.605952 0.888261 O\n0.647593 0.394048 0.611739 O\n0.852407 0.394048 0.111739 O\n0.965065 0.217406 0.475080 O\n0.534935 0.217406 0.975080 O\n0.034935 0.782594 0.524920 O\n0.465065 0.782594 0.024920 O\n",
"nsites": 88,
"nelements": 4,
"elements": [
"S",
"N",
"Cl",
"O"
],
"chemical_system": "Cl-N-O-S",
"density": 1.9198959141856335,
"density_atomic": 0.04598451904777126,
"volume": 1913.6875153262065,
"volume_molar": 13.096017713578492,
"formula_full": "S24 N24 Cl24 O16",
"formula_reduced": "S3N3Cl3O2",
"formula_anonymous": "A2B3C3D3",
"energy": -459.0507891699999,
"energy_per_atom": -5.216486240568181,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -424.65878917,
"band_gap": 3.5585,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0018247,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:06.340000Z",
"spacegroup": 14
},
{
"id": "mp-1280055",
"created_at": "2022-09-04T14:46:08.560528Z",
"structure_string": "Li3 V2 O3 F3\n1.0\n3.289157 -0.034234 -0.005695\n-1.677100 0.962834 13.407292\n1.674707 -2.786710 -0.007075\nLi V O F\n3 2 3 3\ndirect\n0.140769 0.423656 0.135221 Li\n0.264532 0.783636 0.260053 Li\n0.869051 0.603694 0.866628 Li\n0.998380 0.994506 0.001622 V\n0.739270 0.222185 0.747684 V\n0.082748 0.250650 0.071597 O\n0.313841 0.932841 0.316997 O\n0.692146 0.078742 0.690074 O\n0.188812 0.566473 0.179503 F\n0.797292 0.390645 0.800184 F\n0.918943 0.745826 0.920744 F\n",
"nsites": 11,
"nelements": 4,
"elements": [
"Li",
"V",
"O",
"F"
],
"chemical_system": "F-Li-O-V",
"density": 3.097125524886423,
"density_atomic": 0.09010325714770966,
"volume": 122.08215716294569,
"volume_molar": 6.683599406542738,
"formula_full": "Li3 V2 O3 F3",
"formula_reduced": "Li3V2(OF)3",
"formula_anonymous": "A2B3C3D3",
"energy": -75.21370705,
"energy_per_atom": -6.837609731818182,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -68.36670705,
"band_gap": 0.6251,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.999213,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:28.292000Z",
"spacegroup": 8
}
]
}