HTTP 200 OK
Allow: GET, HEAD, OPTIONS
Content-Type: application/json
Vary: Accept
{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-nelements&page=1709",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-nelements&page=1707",
"results": [
{
"id": "mp-1043030",
"created_at": "2022-09-04T14:41:24.439111Z",
"structure_string": "Ca4 Sn4 Ge8 O24\n1.0\n10.140014 0.000000 0.000000\n0.000000 5.542392 0.000000\n0.000000 2.178551 10.581371\nCa Sn Ge O\n4 4 8 24\ndirect\n0.566092 0.243023 0.250191 Ca\n0.066092 0.256977 0.749809 Ca\n0.433908 0.756977 0.749809 Ca\n0.933908 0.743023 0.250191 Ca\n0.366371 0.744265 0.248841 Sn\n0.866371 0.755735 0.751159 Sn\n0.633629 0.255735 0.751159 Sn\n0.133629 0.244265 0.248841 Sn\n0.652023 0.785001 0.038224 Ge\n0.152023 0.714999 0.961776 Ge\n0.347977 0.214999 0.961776 Ge\n0.847977 0.285001 0.038224 Ge\n0.651680 0.716566 0.459962 Ge\n0.151680 0.783434 0.540038 Ge\n0.348320 0.283434 0.540038 Ge\n0.848320 0.216566 0.459962 Ge\n0.784069 0.946603 0.404753 O\n0.284069 0.553397 0.595247 O\n0.215931 0.053397 0.595247 O\n0.715931 0.446603 0.404753 O\n0.708767 0.068123 0.085846 O\n0.208767 0.431877 0.914154 O\n0.291233 0.931877 0.914154 O\n0.791233 0.568123 0.085846 O\n0.977184 0.355427 0.363683 O\n0.477184 0.144573 0.636317 O\n0.022816 0.644573 0.636317 O\n0.522816 0.855427 0.363683 O\n0.964943 0.139803 0.146776 O\n0.464943 0.360197 0.853224 O\n0.035057 0.860197 0.853224 O\n0.535057 0.639803 0.146776 O\n0.602077 0.845779 0.882295 O\n0.102077 0.654221 0.117705 O\n0.397923 0.154221 0.117705 O\n0.897923 0.345779 0.882295 O\n0.611054 0.651125 0.618742 O\n0.111054 0.848875 0.381258 O\n0.388946 0.348875 0.381258 O\n0.888946 0.151125 0.618742 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Ca",
"Sn",
"Ge",
"O"
],
"chemical_system": "Ca-Ge-O-Sn",
"density": 4.468494836570332,
"density_atomic": 0.06726393275797403,
"volume": 594.6723356769244,
"volume_molar": 8.953001278811021,
"formula_full": "Ca4 Sn4 Ge8 O24",
"formula_reduced": "CaSn(GeO3)2",
"formula_anonymous": "ABC2D6",
"energy": -270.75768105,
"energy_per_atom": -6.7689420262499995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -254.26968105,
"band_gap": 1.8707000000000005,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0022912,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:20.885000Z",
"spacegroup": 14
},
{
"id": "mp-554864",
"created_at": "2022-09-04T14:41:18.126346Z",
"structure_string": "K8 Ni4 Mo8 O32\n1.0\n4.296928 -9.681459 0.000000\n4.296928 9.681459 0.000000\n0.000000 0.000000 11.068087\nK Ni Mo O\n8 4 8 32\ndirect\n0.463769 0.036231 0.250000 K\n0.368545 0.631455 0.069699 K\n0.868545 0.131455 0.430301 K\n0.536231 0.963769 0.750000 K\n0.036231 0.463769 0.750000 K\n0.131455 0.868545 0.569699 K\n0.963769 0.536231 0.250000 K\n0.631455 0.368545 0.930301 K\n0.178419 0.178419 0.000000 Ni\n0.678419 0.678419 0.500000 Ni\n0.821581 0.821581 0.000000 Ni\n0.321581 0.321581 0.500000 Ni\n0.531400 0.468600 0.216448 Mo\n0.468600 0.531400 0.783552 Mo\n0.343168 0.656832 0.465051 Mo\n0.031400 0.968600 0.283552 Mo\n0.656832 0.343168 0.534949 Mo\n0.968600 0.031400 0.716449 Mo\n0.156832 0.843168 0.965051 Mo\n0.843168 0.156832 0.034949 Mo\n0.161490 0.164563 0.364634 O\n0.214971 0.432627 0.499364 O\n0.999122 0.000878 0.126660 O\n0.838510 0.835437 0.635366 O\n0.876964 0.123036 0.706318 O\n0.376964 0.623036 0.793682 O\n0.164563 0.161490 0.635366 O\n0.267458 0.732542 0.557434 O\n0.664563 0.661490 0.864634 O\n0.567373 0.785029 0.499364 O\n0.232542 0.767458 0.057434 O\n0.684622 0.315378 0.689556 O\n0.623036 0.376964 0.206318 O\n0.714971 0.932627 0.000636 O\n0.835437 0.838510 0.364634 O\n0.123036 0.876964 0.293682 O\n0.432627 0.214971 0.500636 O\n0.067373 0.285029 0.000636 O\n0.500878 0.499122 0.626660 O\n0.285029 0.067373 0.999364 O\n0.000878 0.999122 0.873340 O\n0.815378 0.184622 0.189556 O\n0.767458 0.232542 0.942566 O\n0.338510 0.335437 0.864634 O\n0.499122 0.500878 0.373340 O\n0.184622 0.815378 0.810444 O\n0.661490 0.664563 0.135366 O\n0.315378 0.684622 0.310444 O\n0.932627 0.714971 0.999364 O\n0.732542 0.267458 0.442566 O\n0.785029 0.567373 0.500636 O\n0.335437 0.338510 0.135366 O\n",
"nsites": 52,
"nelements": 4,
"elements": [
"K",
"Ni",
"Mo",
"O"
],
"chemical_system": "K-Mo-Ni-O",
"density": 3.2945844945288605,
"density_atomic": 0.056467933748476216,
"volume": 920.8766205546385,
"volume_molar": 10.664708906871429,
"formula_full": "K8 Ni4 Mo8 O32",
"formula_reduced": "K2Ni(MoO4)2",
"formula_anonymous": "AB2C2D8",
"energy": -382.00832127,
"energy_per_atom": -7.346313870576923,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -324.24432127,
"band_gap": 3.1723000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0000456,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:25.806000Z",
"spacegroup": 64
},
{
"id": "mp-758944",
"created_at": "2022-09-04T14:41:18.130690Z",
"structure_string": "Li4 Bi4 P16 O48\n1.0\n13.480945 0.000000 0.000000\n0.000000 7.267901 0.000000\n0.000000 7.146527 10.058533\nLi Bi P O\n4 4 16 48\ndirect\n0.210319 0.903567 0.045441 Li\n0.710319 0.096433 0.454559 Li\n0.289681 0.903567 0.545441 Li\n0.789681 0.096433 0.954559 Li\n0.778033 0.445702 0.072862 Bi\n0.278033 0.554298 0.427138 Bi\n0.721967 0.445702 0.572862 Bi\n0.221967 0.554298 0.927138 Bi\n0.372106 0.440014 0.201483 P\n0.589876 0.523046 0.196577 P\n0.122876 0.142989 0.238119 P\n0.909490 0.031881 0.230515 P\n0.409490 0.968119 0.269485 P\n0.622876 0.857011 0.261881 P\n0.089876 0.476954 0.303423 P\n0.872106 0.559986 0.298517 P\n0.127894 0.440014 0.701483 P\n0.910124 0.523046 0.696577 P\n0.377124 0.142989 0.738119 P\n0.590510 0.031881 0.730515 P\n0.090510 0.968119 0.769485 P\n0.877124 0.857011 0.761881 P\n0.410124 0.476954 0.803423 P\n0.627894 0.559986 0.798517 P\n0.651366 0.665448 0.070680 O\n0.899674 0.166808 0.080429 O\n0.151131 0.227887 0.096677 O\n0.293748 0.588588 0.099385 O\n0.477453 0.560183 0.142895 O\n0.696457 0.989630 0.153456 O\n0.857788 0.631045 0.158333 O\n0.381665 0.227719 0.195188 O\n0.348704 0.872105 0.210109 O\n0.522664 0.001941 0.221125 O\n0.084229 0.367065 0.222865 O\n0.122248 0.717896 0.210817 O\n0.622248 0.282104 0.289183 O\n0.584229 0.632935 0.277135 O\n0.022664 0.998059 0.278875 O\n0.848704 0.127895 0.289891 O\n0.881665 0.772281 0.304812 O\n0.357788 0.368955 0.341667 O\n0.196457 0.010370 0.346544 O\n0.977453 0.439817 0.357105 O\n0.793748 0.411412 0.400615 O\n0.651131 0.772113 0.403323 O\n0.399674 0.833192 0.419571 O\n0.151366 0.334552 0.429320 O\n0.848634 0.665448 0.570680 O\n0.600326 0.166808 0.580429 O\n0.348869 0.227887 0.596677 O\n0.206252 0.588588 0.599385 O\n0.022547 0.560183 0.642895 O\n0.803543 0.989630 0.653456 O\n0.642212 0.631045 0.658333 O\n0.118335 0.227719 0.695188 O\n0.151296 0.872105 0.710109 O\n0.977336 0.001941 0.721125 O\n0.415771 0.367065 0.722865 O\n0.377752 0.717896 0.710817 O\n0.877752 0.282104 0.789183 O\n0.915771 0.632935 0.777135 O\n0.477336 0.998059 0.778875 O\n0.651296 0.127895 0.789891 O\n0.618335 0.772281 0.804812 O\n0.142212 0.368955 0.841667 O\n0.303543 0.010370 0.846544 O\n0.522547 0.439817 0.857105 O\n0.706252 0.411412 0.900615 O\n0.848869 0.772113 0.903323 O\n0.100326 0.833192 0.919571 O\n0.348634 0.334552 0.929320 O\n",
"nsites": 72,
"nelements": 4,
"elements": [
"Li",
"Bi",
"P",
"O"
],
"chemical_system": "Bi-Li-O-P",
"density": 3.5842722447748,
"density_atomic": 0.07305812323477645,
"volume": 985.5166929024974,
"volume_molar": 8.242944786095183,
"formula_full": "Li4 Bi4 P16 O48",
"formula_reduced": "LiBi(PO3)4",
"formula_anonymous": "ABC4D12",
"energy": -526.9778761499999,
"energy_per_atom": -7.319137168749999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -494.00187615,
"band_gap": 4.2197,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:28.626000Z",
"spacegroup": 14
},
{
"id": "mp-759213",
"created_at": "2022-09-04T14:41:20.560938Z",
"structure_string": "Li4 Mn1 V3 O8\n1.0\n5.928226 0.000000 0.000000\n-0.011646 5.940880 0.000000\n-2.957435 -2.945007 4.327707\nLi Mn V O\n4 1 3 8\ndirect\n0.499978 0.990224 0.486445 Li\n0.000741 0.992106 0.487616 Li\n0.500607 0.493720 0.992687 Li\n0.998728 0.492688 0.989741 Li\n0.000956 0.997460 0.994113 Mn\n0.501208 0.997539 0.994544 V\n0.001466 0.497079 0.495222 V\n0.501171 0.496873 0.495259 V\n0.254120 0.239724 0.016173 O\n0.769833 0.239079 0.015763 O\n0.745083 0.724360 0.481435 O\n0.263813 0.747751 0.518903 O\n0.738898 0.246267 0.471140 O\n0.256936 0.269269 0.507828 O\n0.233287 0.756206 0.975051 O\n0.749042 0.755492 0.974616 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Li",
"Mn",
"V",
"O"
],
"chemical_system": "Li-Mn-O-V",
"density": 3.960464365534066,
"density_atomic": 0.10497517343267573,
"volume": 152.41699038736394,
"volume_molar": 5.736728564551704,
"formula_full": "Li4 Mn1 V3 O8",
"formula_reduced": "Li4MnV3O8",
"formula_anonymous": "AB3C4D8",
"energy": -121.92405327,
"energy_per_atom": -7.620253329375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -109.66005327,
"band_gap": 0.2473999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.9999918,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:30.550000Z",
"spacegroup": 8
},
{
"id": "mp-774910",
"created_at": "2022-09-04T14:41:20.569860Z",
"structure_string": "Li1 Sb1 Te3 O12\n1.0\n-5.117810 0.000000 0.000000\n-0.002408 5.349600 0.000000\n-0.000557 0.426345 -7.396606\nLi Sb Te O\n1 1 3 12\ndirect\n0.001587 0.439305 0.219615 Li\n0.998384 0.004853 0.997664 Sb\n0.498674 0.509352 0.997961 Te\n0.000265 0.001702 0.506393 Te\n0.501672 0.506079 0.506452 Te\n0.688287 0.194361 0.572602 O\n0.880465 0.025563 0.259358 O\n0.672014 0.824013 0.941064 O\n0.815332 0.688682 0.568865 O\n0.188780 0.690275 0.069638 O\n0.629911 0.513212 0.255819 O\n0.366436 0.503502 0.750827 O\n0.820450 0.337069 0.955044 O\n0.189603 0.318981 0.438730 O\n0.306171 0.211134 0.072196 O\n0.133629 0.006010 0.746646 O\n0.308338 0.811511 0.433927 O\n",
"nsites": 17,
"nelements": 4,
"elements": [
"Li",
"Sb",
"Te",
"O"
],
"chemical_system": "Li-O-Sb-Te",
"density": 5.768613175279674,
"density_atomic": 0.08394811855342707,
"volume": 202.50602744813986,
"volume_molar": 7.173645894359541,
"formula_full": "Li1 Sb1 Te3 O12",
"formula_reduced": "LiSb(TeO4)3",
"formula_anonymous": "ABC3D12",
"energy": -101.0398172,
"energy_per_atom": -5.943518658823529,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -92.7958172,
"band_gap": 1.2243000000000004,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0008539,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:16.303000Z",
"spacegroup": 1
},
{
"id": "mp-753457",
"created_at": "2022-09-04T14:41:21.186055Z",
"structure_string": "Li4 Mn3 O1 F11\n1.0\n5.780169 0.000000 0.000000\n-0.807074 6.065084 0.000000\n-0.910250 -1.050054 6.003478\nLi Mn O F\n4 3 1 11\ndirect\n0.990261 0.996964 0.021998 Li\n0.122043 0.602236 0.326375 Li\n0.293238 0.094005 0.607253 Li\n0.418320 0.727921 0.862967 Li\n0.595759 0.363161 0.151178 Mn\n0.712941 0.865370 0.405697 Mn\n0.896779 0.418052 0.682871 Mn\n0.775771 0.571608 0.406491 O\n0.903375 0.297072 0.111779 F\n0.688109 0.845118 0.076891 F\n0.352290 0.542677 0.147111 F\n0.899423 0.102242 0.712339 F\n0.593564 0.151929 0.396924 F\n0.460245 0.817294 0.579858 F\n0.064764 0.925159 0.352106 F\n0.625100 0.449338 0.804331 F\n0.170996 0.391219 0.562330 F\n0.374848 0.128902 0.952623 F\n0.062172 0.709732 0.838877 F\n",
"nsites": 19,
"nelements": 4,
"elements": [
"Li",
"Mn",
"O",
"F"
],
"chemical_system": "F-Li-Mn-O",
"density": 3.294486068070832,
"density_atomic": 0.0902762105743911,
"volume": 210.46519209336176,
"volume_molar": 6.670794799298229,
"formula_full": "Li4 Mn3 O1 F11",
"formula_reduced": "Li4Mn3OF11",
"formula_anonymous": "AB3C4D11",
"energy": -114.81249727,
"energy_per_atom": -6.042763014210526,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -104.03949726999998,
"band_gap": 1.4098000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.0000874,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:20.641000Z",
"spacegroup": 1
},
{
"id": "mp-1120798",
"created_at": "2022-09-04T14:41:17.589927Z",
"structure_string": "Ti8 Zn8 Sn8 O32\n1.0\n5.286601 0.000000 0.000000\n0.000000 8.758104 0.000000\n0.000000 0.000000 19.989226\nTi Zn Sn O\n8 8 8 32\ndirect\n0.728769 0.697881 0.324109 Ti\n0.228769 0.302119 0.675891 Ti\n0.228769 0.802119 0.824109 Ti\n0.728769 0.197881 0.175891 Ti\n0.206348 0.231812 0.427387 Ti\n0.706348 0.768188 0.572613 Ti\n0.706348 0.268188 0.927387 Ti\n0.206348 0.731812 0.072613 Ti\n0.705806 0.315670 0.342789 Zn\n0.205806 0.684330 0.657211 Zn\n0.205806 0.184330 0.842789 Zn\n0.705806 0.815670 0.157211 Zn\n0.713100 0.006383 0.444836 Zn\n0.213100 0.993617 0.555164 Zn\n0.213100 0.493617 0.944836 Zn\n0.713100 0.506383 0.055164 Zn\n0.240485 0.573753 0.228091 Sn\n0.740485 0.426247 0.771909 Sn\n0.740485 0.926247 0.728091 Sn\n0.240485 0.073753 0.271909 Sn\n0.329202 0.625504 0.443702 Sn\n0.829202 0.374496 0.556298 Sn\n0.829202 0.874496 0.943702 Sn\n0.329202 0.125504 0.056298 Sn\n0.572688 0.719253 0.239948 O\n0.072688 0.280747 0.760052 O\n0.072688 0.780747 0.739948 O\n0.572688 0.219253 0.260052 O\n0.659424 0.851595 0.379091 O\n0.159424 0.148405 0.620909 O\n0.159424 0.648405 0.879091 O\n0.659424 0.351595 0.120909 O\n0.578159 0.524710 0.363806 O\n0.078159 0.475290 0.636194 O\n0.078159 0.975290 0.863806 O\n0.578159 0.024710 0.136194 O\n0.063391 0.663228 0.313559 O\n0.563391 0.336772 0.686441 O\n0.563391 0.836772 0.813559 O\n0.063391 0.163228 0.186441 O\n0.067173 0.247573 0.342757 O\n0.567173 0.752427 0.657243 O\n0.567173 0.252427 0.842757 O\n0.067173 0.747573 0.157243 O\n0.063109 0.069340 0.469506 O\n0.563109 0.930660 0.530494 O\n0.563109 0.430660 0.969506 O\n0.063109 0.569340 0.030494 O\n0.135002 0.407274 0.475557 O\n0.635002 0.592726 0.524443 O\n0.635002 0.092726 0.975557 O\n0.135002 0.907274 0.024443 O\n0.548342 0.203020 0.420277 O\n0.048342 0.796980 0.579723 O\n0.048342 0.296980 0.920277 O\n0.548342 0.703020 0.079723 O\n",
"nsites": 56,
"nelements": 4,
"elements": [
"Ti",
"Zn",
"Sn",
"O"
],
"chemical_system": "O-Sn-Ti-Zn",
"density": 4.248387502589685,
"density_atomic": 0.060506971625194625,
"volume": 925.5131846109787,
"volume_molar": 9.952804773148534,
"formula_full": "Ti8 Zn8 Sn8 O32",
"formula_reduced": "TiZnSnO4",
"formula_anonymous": "ABCD4",
"energy": -399.70266152,
"energy_per_atom": -7.137547527142857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -377.71866152,
"band_gap": 2.7485,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005086,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:11.453000Z",
"spacegroup": 33
},
{
"id": "mp-540462",
"created_at": "2022-09-04T14:41:24.954707Z",
"structure_string": "Li4 Cr4 P4 O16\n1.0\n0.066680 -0.021488 5.990247\n6.413821 0.084081 -1.059968\n-3.486810 9.056563 -0.405031\nLi Cr P O\n4 4 4 16\ndirect\n0.417153 0.037609 0.675510 Li\n0.582849 0.962387 0.324486 Li\n0.409176 0.538878 0.704857 Li\n0.590833 0.461120 0.295142 Li\n0.015019 0.176083 0.275788 Cr\n0.984984 0.823935 0.724219 Cr\n0.794802 0.289104 0.926876 Cr\n0.205160 0.710886 0.073110 Cr\n0.707811 0.802046 0.985929 P\n0.292186 0.197959 0.014077 P\n0.845015 0.338180 0.610790 P\n0.154993 0.661821 0.389209 P\n0.095855 0.410837 0.669702 O\n0.904155 0.589158 0.330296 O\n0.207511 0.046360 0.105040 O\n0.792485 0.953644 0.894963 O\n0.730588 0.944649 0.151541 O\n0.269421 0.055351 0.848463 O\n0.287186 0.807320 0.308430 O\n0.712821 0.192678 0.691568 O\n0.865187 0.625591 0.961016 O\n0.134805 0.374402 0.038977 O\n0.191089 0.804218 0.557026 O\n0.808907 0.195782 0.442977 O\n0.537227 0.315266 0.074145 O\n0.462772 0.684727 0.925859 O\n0.271396 0.452319 0.365409 O\n0.728616 0.547692 0.634596 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Cr",
"P",
"O"
],
"chemical_system": "Cr-Li-O-P",
"density": 2.919015950514034,
"density_atomic": 0.07995081815923076,
"volume": 350.21530291578694,
"volume_molar": 7.532306608803241,
"formula_full": "Li4 Cr4 P4 O16",
"formula_reduced": "LiCrPO4",
"formula_anonymous": "ABCD4",
"energy": -217.92338746,
"energy_per_atom": -7.782978123571428,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -198.93538746,
"band_gap": 0.4112,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 4.39e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:18.717000Z",
"spacegroup": 2
},
{
"id": "mp-1233699",
"created_at": "2022-09-04T14:41:20.605197Z",
"structure_string": "Sr6 Mg1 Te8 O22\n1.0\n7.502240 0.193425 -2.625667\n-2.464870 8.850077 -1.444308\n-0.057014 -0.134955 9.776626\nSr Mg Te O\n6 1 8 22\ndirect\n0.285789 0.036408 0.130923 Sr\n0.708145 0.915435 0.844164 Sr\n0.828203 0.114075 0.253405 Sr\n0.187525 0.926579 0.701511 Sr\n0.297077 0.505102 0.631062 Sr\n0.711193 0.484454 0.414958 Sr\n0.806983 0.004972 0.528041 Mg\n0.095567 0.397179 0.212776 Te\n0.960802 0.635155 0.837886 Te\n0.059839 0.261659 0.815287 Te\n0.962181 0.779389 0.242289 Te\n0.451796 0.702233 0.046752 Te\n0.584203 0.304598 0.978321 Te\n0.456509 0.766181 0.433236 Te\n0.519193 0.169208 0.562662 Te\n0.997076 0.537545 0.660052 O\n0.998279 0.433518 0.364295 O\n0.392367 0.549220 0.397652 O\n0.578795 0.379651 0.610414 O\n0.855125 0.257141 0.063048 O\n0.189161 0.796288 0.908436 O\n0.728691 0.120095 0.695617 O\n0.228458 0.870799 0.307799 O\n0.374998 0.791399 0.596156 O\n0.619459 0.125466 0.411033 O\n0.047380 0.163701 0.622572 O\n0.940980 0.915250 0.403377 O\n0.553110 0.274438 0.155617 O\n0.512425 0.683014 0.874283 O\n0.546127 0.912552 0.125181 O\n0.488311 0.102227 0.863364 O\n0.913308 0.898880 0.100580 O\n0.077165 0.085456 0.887611 O\n0.180737 0.233282 0.272722 O\n0.717301 0.806811 0.572182 O\n0.665165 0.647708 0.182374 O\n0.322244 0.359362 0.875696 O\n",
"nsites": 37,
"nelements": 4,
"elements": [
"Sr",
"Mg",
"Te",
"O"
],
"chemical_system": "Mg-O-Sr-Te",
"density": 4.911105940508086,
"density_atomic": 0.05691086028469361,
"volume": 650.1395307487785,
"volume_molar": 10.581707480566195,
"formula_full": "Sr6 Mg1 Te8 O22",
"formula_reduced": "Sr6Mg(Te4O11)2",
"formula_anonymous": "AB6C8D22",
"energy": -227.02198945,
"energy_per_atom": -6.1357294445945945,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -211.90798945,
"band_gap": 1.5841999999999992,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:17.647000Z",
"spacegroup": 1
},
{
"id": "mp-1110857",
"created_at": "2022-09-04T14:41:15.692557Z",
"structure_string": "K2 Ta1 Ag1 F6\n1.0\n7.214510 0.000000 0.000000\n3.607255 6.247949 0.000000\n3.607255 2.082649 5.890622\nK Ta Ag F\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 K\n0.500000 0.500000 0.500000 Ta\n0.000000 0.000000 0.000000 Ag\n0.311138 0.688862 0.311138 F\n0.688862 0.688862 0.311138 F\n0.688862 0.311138 0.688862 F\n0.688862 0.311138 0.311138 F\n0.311138 0.688862 0.688862 F\n0.311138 0.311138 0.688862 F\n",
"nsites": 10,
"nelements": 4,
"elements": [
"K",
"Ta",
"Ag",
"F"
],
"chemical_system": "Ag-F-K-Ta",
"density": 3.0080946790733565,
"density_atomic": 0.037661232564147676,
"volume": 265.525032484457,
"volume_molar": 15.990291209249726,
"formula_full": "K2 Ta1 Ag1 F6",
"formula_reduced": "K2TaAgF6",
"formula_anonymous": "ABC2D6",
"energy": -55.017203,
"energy_per_atom": -5.501720300000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -52.245203,
"band_gap": 0.3159,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005749,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:20.243000Z",
"spacegroup": 225
},
{
"id": "mp-26896",
"created_at": "2022-09-04T14:41:20.994079Z",
"structure_string": "Li2 V2 P4 O16\n1.0\n2.346339 4.429991 0.000000\n-2.346339 4.429991 0.000000\n0.000000 1.452914 13.849566\nLi V P O\n2 2 4 16\ndirect\n0.930901 0.069099 0.750000 Li\n0.069099 0.930901 0.250000 Li\n0.000000 0.000000 0.500000 V\n0.000000 0.000000 0.000000 V\n0.678709 0.638758 0.116160 P\n0.638758 0.678709 0.616160 P\n0.361242 0.321291 0.383840 P\n0.321291 0.361242 0.883840 P\n0.418458 0.782160 0.037264 O\n0.782160 0.418458 0.537264 O\n0.782125 0.526745 0.710968 O\n0.938476 0.710212 0.076361 O\n0.710212 0.938476 0.576361 O\n0.526745 0.782125 0.210968 O\n0.857586 0.262942 0.115515 O\n0.737058 0.142414 0.384485 O\n0.262942 0.857586 0.615515 O\n0.581542 0.217840 0.962736 O\n0.142414 0.737058 0.884485 O\n0.289788 0.061524 0.423639 O\n0.061524 0.289788 0.923639 O\n0.217875 0.473255 0.289032 O\n0.217840 0.581542 0.462736 O\n0.473255 0.217875 0.789032 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Li",
"V",
"P",
"O"
],
"chemical_system": "Li-O-P-V",
"density": 2.858675353494221,
"density_atomic": 0.0833588046961719,
"volume": 287.91199786844055,
"volume_molar": 7.224360740235705,
"formula_full": "Li2 V2 P4 O16",
"formula_reduced": "LiV(PO4)2",
"formula_anonymous": "ABC2D8",
"energy": -183.19811464,
"energy_per_atom": -7.633254776666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -168.80611464,
"band_gap": 1.0918,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003215,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:28.642000Z",
"spacegroup": 15
},
{
"id": "mp-16084",
"created_at": "2022-09-04T14:41:18.133466Z",
"structure_string": "Pr6 Co58 Si8 B20\n1.0\n11.186758 0.000000 0.000000\n0.000000 11.186758 0.000000\n0.000000 0.000000 7.860632\nPr Co Si B\n6 58 8 20\ndirect\n0.250000 0.750000 0.000000 Pr\n0.250000 0.250000 0.000000 Pr\n0.750000 0.750000 0.000000 Pr\n0.750000 0.250000 0.000000 Pr\n0.000000 0.000000 0.500000 Pr\n0.500000 0.500000 0.500000 Pr\n0.338245 0.674914 0.337356 Co\n0.274687 0.000000 0.525163 Co\n0.500000 0.774687 0.525163 Co\n0.500000 0.225313 0.525163 Co\n0.836257 0.500000 0.971754 Co\n0.000000 0.663743 0.971754 Co\n0.000000 0.336257 0.971754 Co\n0.163743 0.500000 0.971754 Co\n0.663743 0.000000 0.028246 Co\n0.336257 0.000000 0.028246 Co\n0.500000 0.836257 0.028246 Co\n0.500000 0.163743 0.028246 Co\n0.886403 0.386403 0.253059 Co\n0.886403 0.613597 0.253059 Co\n0.113597 0.386403 0.253059 Co\n0.113597 0.613597 0.253059 Co\n0.613597 0.886403 0.746941 Co\n0.386403 0.113597 0.746941 Co\n0.386403 0.886403 0.746941 Co\n0.613597 0.113597 0.746941 Co\n0.890525 0.390525 0.698244 Co\n0.890525 0.609475 0.698244 Co\n0.109475 0.390525 0.698244 Co\n0.109475 0.609475 0.698244 Co\n0.609475 0.890525 0.301756 Co\n0.390525 0.109475 0.301756 Co\n0.390525 0.890525 0.301756 Co\n0.609475 0.109475 0.301756 Co\n0.338245 0.325086 0.337356 Co\n0.825086 0.161755 0.337356 Co\n0.174914 0.838245 0.337356 Co\n0.661755 0.674914 0.337356 Co\n0.161755 0.825086 0.662644 Co\n0.838245 0.174914 0.662644 Co\n0.325086 0.338245 0.662644 Co\n0.610214 0.500000 0.889037 Co\n0.161755 0.174914 0.662644 Co\n0.674914 0.338245 0.662644 Co\n0.325086 0.661755 0.662644 Co\n0.838245 0.825086 0.662644 Co\n0.725313 0.000000 0.525163 Co\n0.000000 0.889786 0.889037 Co\n0.174914 0.161755 0.337356 Co\n0.825086 0.838245 0.337356 Co\n0.000000 0.110214 0.889037 Co\n0.389786 0.500000 0.889037 Co\n0.500000 0.000000 0.530893 Co\n0.000000 0.500000 0.469107 Co\n0.110214 0.000000 0.110963 Co\n0.225313 0.500000 0.474837 Co\n0.000000 0.274687 0.474837 Co\n0.000000 0.725313 0.474837 Co\n0.774687 0.500000 0.474837 Co\n0.500000 0.610214 0.110963 Co\n0.500000 0.389786 0.110963 Co\n0.889786 0.000000 0.110963 Co\n0.674914 0.661755 0.662644 Co\n0.661755 0.325086 0.337356 Co\n0.500000 0.681334 0.823953 Si\n0.318666 0.500000 0.176047 Si\n0.000000 0.181334 0.176047 Si\n0.000000 0.818666 0.176047 Si\n0.681334 0.500000 0.176047 Si\n0.181334 0.000000 0.823953 Si\n0.818666 0.000000 0.823953 Si\n0.500000 0.318666 0.823953 Si\n0.686298 0.186298 0.517531 B\n0.313702 0.813702 0.517531 B\n0.313702 0.186298 0.517531 B\n0.686298 0.813702 0.517531 B\n0.186298 0.686298 0.482469 B\n0.186298 0.313702 0.482469 B\n0.500000 0.255933 0.261793 B\n0.500000 0.744067 0.261793 B\n0.244067 0.000000 0.261793 B\n0.755933 0.000000 0.261793 B\n0.255933 0.500000 0.738207 B\n0.000000 0.244067 0.738207 B\n0.000000 0.755933 0.738207 B\n0.744067 0.500000 0.738207 B\n0.500000 0.000000 0.148283 B\n0.000000 0.500000 0.851717 B\n0.500000 0.000000 0.893335 B\n0.000000 0.500000 0.106665 B\n0.813702 0.686298 0.482469 B\n0.813702 0.313702 0.482469 B\n",
"nsites": 92,
"nelements": 4,
"elements": [
"Pr",
"Co",
"Si",
"B"
],
"chemical_system": "B-Co-Pr-Si",
"density": 7.941349876838163,
"density_atomic": 0.09352374216318722,
"volume": 983.7074294939089,
"volume_molar": 6.439157181597929,
"formula_full": "Pr6 Co58 Si8 B20",
"formula_reduced": "Pr3Co29(Si2B5)2",
"formula_anonymous": "A3B4C10D29",
"energy": -653.25172193,
"energy_per_atom": -7.100562194891305,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -653.81972193,
"band_gap": 0.0037000000000002,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 37.9314709,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:18.031000Z",
"spacegroup": 129
}
]
}