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{
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"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=spacegroup&page=1773",
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"results": [
{
"id": "mp-1105199",
"created_at": "2022-09-04T14:47:22.088348Z",
"structure_string": "Rb2 La2 Mn2 W2 O12\n1.0\n5.767439 -0.000009 -0.053684\n-0.000009 5.788331 -0.000016\n0.002053 -0.000023 8.359642\nRb La Mn W O\n2 2 2 2 12\ndirect\n0.243198 0.762006 0.000746 Rb\n0.756813 0.262009 0.999266 Rb\n0.245432 0.803301 0.499848 La\n0.754566 0.303306 0.500147 La\n0.254508 0.274418 0.752894 Mn\n0.745465 0.774417 0.247118 Mn\n0.757205 0.769072 0.744537 W\n0.242793 0.269069 0.255463 W\n0.536729 0.022048 0.691831 O\n0.463289 0.522029 0.308165 O\n0.504748 0.053173 0.308504 O\n0.495248 0.553172 0.691490 O\n0.986215 0.479928 0.256321 O\n0.013801 0.979904 0.743678 O\n0.959629 0.501257 0.746659 O\n0.040356 0.001268 0.253338 O\n0.819880 0.747988 0.503578 O\n0.180120 0.247977 0.496421 O\n0.719153 0.770224 0.967572 O\n0.280852 0.270218 0.032426 O\n",
"nsites": 20,
"nelements": 5,
"elements": [
"Rb",
"La",
"Mn",
"W",
"O"
],
"chemical_system": "La-Mn-O-Rb-W",
"density": 6.653966466480637,
"density_atomic": 0.07166464533851122,
"volume": 279.07763870914437,
"volume_molar": 8.403224116374462,
"formula_full": "Rb2 La2 Mn2 W2 O12",
"formula_reduced": "RbLaMnWO6",
"formula_anonymous": "ABCDE6",
"energy": -168.58709949,
"energy_per_atom": -8.4293549745,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
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"energy_uncorrected": -148.13109949,
"band_gap": 1.6904000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:07.162000Z",
"spacegroup": 4
},
{
"id": "mp-1097902",
"created_at": "2022-09-04T14:47:22.129009Z",
"structure_string": "Li12 Mn16 O32\n1.0\n5.721492 0.000000 0.000000\n0.000000 8.713111 0.000000\n0.000000 0.691180 12.995315\nLi Mn O\n12 16 32\ndirect\n0.256966 0.420806 0.958048 Li\n0.494414 0.466765 0.199032 Li\n0.018275 0.465630 0.200713 Li\n0.298684 0.959951 0.474804 Li\n0.751955 0.964624 0.712350 Li\n0.259794 0.994020 0.679703 Li\n0.756966 0.579194 0.041952 Li\n0.994414 0.533235 0.800968 Li\n0.518275 0.534370 0.799287 Li\n0.759794 0.005980 0.320297 Li\n0.251955 0.035376 0.287650 Li\n0.798684 0.040049 0.525196 Li\n0.507503 0.208771 0.095800 Mn\n0.006146 0.207454 0.096297 Mn\n0.511926 0.336194 0.655713 Mn\n0.008131 0.335454 0.659996 Mn\n0.011926 0.663806 0.344287 Mn\n0.508131 0.664546 0.340004 Mn\n0.007503 0.791229 0.904200 Mn\n0.506146 0.792546 0.903703 Mn\n0.755787 0.713841 0.591530 Mn\n0.257164 0.712292 0.597468 Mn\n0.756009 0.835639 0.159962 Mn\n0.253348 0.826543 0.153397 Mn\n0.753348 0.173457 0.846603 Mn\n0.256009 0.164361 0.840038 Mn\n0.757164 0.287708 0.402532 Mn\n0.255787 0.286159 0.408470 Mn\n0.760234 0.931405 0.868757 O\n0.255427 0.940954 0.874940 O\n0.756383 0.713682 0.430478 O\n0.270318 0.724586 0.434067 O\n0.770318 0.275414 0.565933 O\n0.256383 0.286318 0.569522 O\n0.755427 0.059046 0.125060 O\n0.260234 0.068595 0.131243 O\n0.005862 0.422859 0.365740 O\n0.506872 0.432092 0.367124 O\n0.014449 0.227028 0.932066 O\n0.490991 0.229450 0.933548 O\n0.514449 0.772972 0.067934 O\n0.990991 0.770550 0.066452 O\n0.505862 0.577141 0.634260 O\n0.006872 0.567908 0.632876 O\n0.507910 0.873387 0.600101 O\n0.005899 0.870751 0.600378 O\n0.007974 0.877340 0.253383 O\n0.508580 0.869351 0.263995 O\n0.007910 0.126613 0.399899 O\n0.505899 0.129249 0.399622 O\n0.507974 0.122660 0.746617 O\n0.008580 0.130649 0.736005 O\n0.757786 0.362210 0.112264 O\n0.255693 0.361152 0.107876 O\n0.757956 0.382086 0.753745 O\n0.253124 0.371713 0.766635 O\n0.755693 0.638848 0.892124 O\n0.257786 0.637790 0.887736 O\n0.753124 0.628287 0.233365 O\n0.257956 0.617914 0.246255 O\n",
"nsites": 60,
"nelements": 3,
"elements": [
"Li",
"Mn",
"O"
],
"chemical_system": "Li-Mn-O",
"density": 3.7788544660714867,
"density_atomic": 0.09261512081126025,
"volume": 647.8423768649355,
"volume_molar": 6.502329972956016,
"formula_full": "Li12 Mn16 O32",
"formula_reduced": "Li3Mn4O8",
"formula_anonymous": "A3B4C8",
"energy": -449.15211974,
"energy_per_atom": -7.485868662333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -400.48011974,
"band_gap": 0.3631999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 60.0038734,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:05.804000Z",
"spacegroup": 4
},
{
"id": "mp-31896",
"created_at": "2022-09-04T14:47:23.091330Z",
"structure_string": "Fe6 P8 O32\n1.0\n7.716714 0.000000 -0.561906\n0.000000 7.753487 0.000000\n-0.003191 0.000000 10.433629\nFe P O\n6 8 32\ndirect\n0.906991 0.635498 0.707362 Fe\n0.492120 0.532643 0.999376 Fe\n0.493132 0.486420 0.506397 Fe\n0.007880 0.032643 0.750624 Fe\n0.006868 0.986420 0.243603 Fe\n0.593009 0.135498 0.042638 Fe\n0.318083 0.693360 0.238352 P\n0.793289 0.809704 0.486519 P\n0.302705 0.702765 0.724293 P\n0.197295 0.202765 0.025707 P\n0.680225 0.295180 0.765457 P\n0.706711 0.309704 0.263481 P\n0.819775 0.795180 0.984543 P\n0.181917 0.193360 0.511648 P\n0.767339 0.120636 0.748757 O\n0.259599 0.394473 0.016236 O\n0.817170 0.439145 0.776628 O\n0.084733 0.212896 0.633968 O\n0.270903 0.358874 0.471173 O\n0.754865 0.124435 0.215643 O\n0.089014 0.180312 0.142038 O\n0.862044 0.430329 0.293514 O\n0.578998 0.363184 0.146865 O\n0.410986 0.680312 0.607962 O\n0.637956 0.930329 0.456486 O\n0.327742 0.053510 0.542998 O\n0.441582 0.622645 0.347089 O\n0.912368 0.799426 0.853649 O\n0.876249 0.814034 0.357333 O\n0.058418 0.122645 0.402911 O\n0.587632 0.299426 0.896351 O\n0.921002 0.863184 0.603135 O\n0.229097 0.858874 0.278827 O\n0.732661 0.620636 0.001243 O\n0.413017 0.655190 0.847479 O\n0.955701 0.834726 0.095271 O\n0.172258 0.553510 0.207002 O\n0.086983 0.155190 0.902521 O\n0.682830 0.939145 0.973372 O\n0.357375 0.082067 0.041992 O\n0.745135 0.624435 0.534357 O\n0.415267 0.712896 0.116032 O\n0.142625 0.582067 0.708008 O\n0.544299 0.334726 0.654729 O\n0.240401 0.894473 0.733764 O\n0.623751 0.314034 0.392667 O\n",
"nsites": 46,
"nelements": 3,
"elements": [
"Fe",
"P",
"O"
],
"chemical_system": "Fe-O-P",
"density": 2.9123590988118213,
"density_atomic": 0.0736889971241571,
"volume": 624.2451627139875,
"volume_molar": 8.17237443176682,
"formula_full": "Fe6 P8 O32",
"formula_reduced": "Fe3(PO4)4",
"formula_anonymous": "A3B4C16",
"energy": -348.82119876,
"energy_per_atom": -7.58306953826087,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -313.30119876,
"band_gap": 0.0566,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 28.0119622,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:08.287000Z",
"spacegroup": 4
},
{
"id": "mp-758770",
"created_at": "2022-09-04T14:47:23.631237Z",
"structure_string": "Li4 Mg6 Ti12 O32\n1.0\n8.474083 0.000000 0.000000\n0.000000 8.478162 0.000000\n0.000000 0.038788 8.483075\nLi Mg Ti O\n4 6 12 32\ndirect\n0.624384 0.875166 0.626043 Li\n0.124384 0.124834 0.373957 Li\n0.502330 0.004612 0.248222 Li\n0.002330 0.995388 0.751778 Li\n0.495020 0.498375 0.743956 Mg\n0.247357 0.749772 0.505647 Mg\n0.747357 0.250228 0.494353 Mg\n0.995020 0.501625 0.256044 Mg\n0.755322 0.757781 0.002087 Mg\n0.255322 0.242219 0.997913 Mg\n0.868393 0.625164 0.633936 Ti\n0.115362 0.364032 0.631782 Ti\n0.373018 0.117358 0.615917 Ti\n0.873018 0.882642 0.384083 Ti\n0.615362 0.635968 0.368218 Ti\n0.368393 0.374836 0.366064 Ti\n0.136247 0.873431 0.130284 Ti\n0.879667 0.131771 0.116812 Ti\n0.625046 0.380777 0.115746 Ti\n0.125046 0.619223 0.884254 Ti\n0.379667 0.868229 0.883188 Ti\n0.636247 0.126569 0.869716 Ti\n0.611006 0.130873 0.644007 O\n0.372301 0.895390 0.638852 O\n0.110336 0.611581 0.637706 O\n0.140340 0.145016 0.627766 O\n0.896123 0.391730 0.607471 O\n0.361519 0.360960 0.612336 O\n0.645144 0.619992 0.610629 O\n0.877529 0.857629 0.603274 O\n0.377529 0.142371 0.396726 O\n0.145144 0.380008 0.389371 O\n0.861519 0.639040 0.387664 O\n0.396123 0.608270 0.392529 O\n0.640340 0.854984 0.372234 O\n0.610336 0.388419 0.362294 O\n0.872301 0.104610 0.361148 O\n0.111006 0.869127 0.355993 O\n0.392271 0.359536 0.146675 O\n0.642690 0.604279 0.140760 O\n0.887824 0.890208 0.139921 O\n0.857646 0.352128 0.142561 O\n0.105799 0.110664 0.121895 O\n0.640599 0.139583 0.108529 O\n0.353871 0.889993 0.108075 O\n0.107531 0.640646 0.104833 O\n0.607531 0.359354 0.895167 O\n0.853871 0.110007 0.891925 O\n0.140599 0.860417 0.891471 O\n0.605799 0.889336 0.878105 O\n0.357646 0.647872 0.857439 O\n0.387824 0.109792 0.860079 O\n0.142690 0.395721 0.859240 O\n0.892271 0.640464 0.853325 O\n",
"nsites": 54,
"nelements": 4,
"elements": [
"Li",
"Mg",
"Ti",
"O"
],
"chemical_system": "Li-Mg-O-Ti",
"density": 3.4329272851973145,
"density_atomic": 0.08860251079003478,
"volume": 609.463541365844,
"volume_molar": 6.796805989246657,
"formula_full": "Li4 Mg6 Ti12 O32",
"formula_reduced": "Li2Mg3Ti6O16",
"formula_anonymous": "A2B3C6D16",
"energy": -448.7273302,
"energy_per_atom": -8.309765374074074,
"energy_above_hull": null,
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"formation_energy": null,
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"band_gap": 3.1479,
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"total_magnetization": 0.0005202,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:09.759000Z",
"spacegroup": 4
},
{
"id": "mp-769540",
"created_at": "2022-09-04T14:47:23.871094Z",
"structure_string": "Na6 Mn4 P4 C4 O28\n1.0\n6.579945 0.000000 0.000000\n0.000000 8.994284 0.000000\n0.000000 0.281869 10.399275\nNa Mn P C O\n6 4 4 4 28\ndirect\n0.011156 0.241656 0.372873 Na\n0.492530 0.239284 0.371235 Na\n0.473280 0.241662 0.871304 Na\n0.511156 0.758344 0.627127 Na\n0.992530 0.760716 0.628765 Na\n0.973280 0.758338 0.128696 Na\n0.759175 0.345556 0.646077 Mn\n0.753921 0.348272 0.138657 Mn\n0.259175 0.654444 0.353923 Mn\n0.253921 0.651728 0.861343 Mn\n0.253776 0.425494 0.603867 P\n0.250851 0.428157 0.109861 P\n0.753776 0.574506 0.396133 P\n0.750851 0.571843 0.890139 P\n0.748849 0.076948 0.616124 C\n0.745762 0.078445 0.115196 C\n0.248849 0.923052 0.383876 C\n0.245762 0.921555 0.884804 C\n0.249066 0.060199 0.398661 O\n0.244868 0.058031 0.895726 O\n0.746025 0.141438 0.727211 O\n0.752962 0.146811 0.227274 O\n0.752683 0.176030 0.519145 O\n0.740393 0.176757 0.018935 O\n0.066193 0.327658 0.630596 O\n0.441366 0.329365 0.638946 O\n0.064789 0.330473 0.146380 O\n0.438864 0.332461 0.146843 O\n0.259193 0.464232 0.454919 O\n0.750815 0.426645 0.322428 O\n0.257097 0.466825 0.962936 O\n0.744286 0.423244 0.818659 O\n0.250815 0.573355 0.677572 O\n0.759193 0.535768 0.545081 O\n0.244286 0.576756 0.181341 O\n0.757097 0.533175 0.037064 O\n0.566193 0.672342 0.369404 O\n0.941366 0.670635 0.361054 O\n0.564789 0.669527 0.853620 O\n0.938864 0.667539 0.853157 O\n0.252683 0.823970 0.480855 O\n0.240393 0.823243 0.981065 O\n0.246025 0.858562 0.272789 O\n0.252962 0.853189 0.772726 O\n0.749066 0.939801 0.601339 O\n0.744868 0.941969 0.104274 O\n",
"nsites": 46,
"nelements": 5,
"elements": [
"Na",
"Mn",
"P",
"C",
"O"
],
"chemical_system": "C-Mn-Na-O-P",
"density": 2.6376892471284936,
"density_atomic": 0.07474220547082602,
"volume": 615.4487910843771,
"volume_molar": 8.057215761917288,
"formula_full": "Na6 Mn4 P4 C4 O28",
"formula_reduced": "Na3Mn2P2(CO7)2",
"formula_anonymous": "A2B2C2D3E14",
"energy": -344.81679584,
"energy_per_atom": -7.496017300869565,
"energy_above_hull": null,
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"energy_uncorrected": -318.90879584,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:38:04.284000Z",
"spacegroup": 4
},
{
"id": "mp-773082",
"created_at": "2022-09-04T14:47:24.072113Z",
"structure_string": "Li8 V12 Cr4 O32\n1.0\n8.461145 0.000000 0.000000\n0.000000 8.358282 0.000000\n0.000000 0.055670 8.477347\nLi V Cr O\n8 12 4 32\ndirect\n0.004434 0.255111 0.498265 Li\n0.247603 0.497284 0.254066 Li\n0.757770 0.994978 0.243781 Li\n0.997637 0.755388 0.005147 Li\n0.497637 0.244612 0.994853 Li\n0.257770 0.005022 0.756219 Li\n0.747603 0.502716 0.745934 Li\n0.504434 0.744889 0.501735 Li\n0.128029 0.878637 0.378624 V\n0.380834 0.118171 0.375917 V\n0.621473 0.373037 0.370650 V\n0.373011 0.871791 0.128314 V\n0.626500 0.622556 0.122132 V\n0.869693 0.375947 0.121963 V\n0.369693 0.624053 0.878037 V\n0.126500 0.377444 0.877868 V\n0.873011 0.128209 0.871686 V\n0.121473 0.626963 0.629350 V\n0.880834 0.881829 0.624083 V\n0.628029 0.121363 0.621376 V\n0.875202 0.624450 0.373993 Cr\n0.124256 0.125142 0.123008 Cr\n0.624256 0.874858 0.876992 Cr\n0.375202 0.375550 0.626007 Cr\n0.114976 0.644218 0.391297 O\n0.892720 0.864685 0.389245 O\n0.619331 0.133275 0.384185 O\n0.137789 0.105923 0.364463 O\n0.397174 0.366613 0.386022 O\n0.361340 0.874702 0.362886 O\n0.636967 0.610675 0.358766 O\n0.850730 0.382053 0.361015 O\n0.139759 0.882759 0.143456 O\n0.367167 0.099932 0.134811 O\n0.621178 0.392838 0.133731 O\n0.611746 0.854586 0.116196 O\n0.857099 0.616639 0.135297 O\n0.383922 0.641396 0.116337 O\n0.113976 0.366452 0.110372 O\n0.888423 0.137878 0.106948 O\n0.388423 0.862122 0.893052 O\n0.613976 0.633548 0.889628 O\n0.883922 0.358604 0.883663 O\n0.357099 0.383361 0.864703 O\n0.111746 0.145414 0.883804 O\n0.121178 0.607162 0.866269 O\n0.867167 0.900068 0.865189 O\n0.639759 0.117241 0.856544 O\n0.350730 0.617947 0.638985 O\n0.136967 0.389325 0.641234 O\n0.861340 0.125298 0.637114 O\n0.897174 0.633387 0.613978 O\n0.637789 0.894077 0.635537 O\n0.119331 0.866725 0.615815 O\n0.392720 0.135315 0.610755 O\n0.614976 0.355782 0.608703 O\n",
"nsites": 56,
"nelements": 4,
"elements": [
"Li",
"V",
"Cr",
"O"
],
"chemical_system": "Cr-Li-O-V",
"density": 3.8410862296293913,
"density_atomic": 0.09340753456112934,
"volume": 599.5233710333242,
"volume_molar": 6.447168087986403,
"formula_full": "Li8 V12 Cr4 O32",
"formula_reduced": "Li2V3CrO8",
"formula_anonymous": "AB2C3D8",
"energy": -460.40815904,
"energy_per_atom": -8.221574268571429,
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"energy_uncorrected": -410.02815904,
"band_gap": 0.9151000000000002,
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"updated_at": "2021-11-28T01:38:11.267000Z",
"spacegroup": 4
},
{
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K\n0.261112 0.351411 0.373989 K\n0.758328 0.548611 0.893412 K\n0.270394 0.989589 0.464805 K\n0.254840 0.412089 0.522660 K\n0.270641 0.047257 0.611778 K\n0.740725 0.409970 0.022273 K\n0.252799 0.261821 0.644422 K\n0.746950 0.926746 0.822354 K\n0.738354 0.862760 0.659063 K\n0.782970 0.154395 0.828829 K\n0.764791 0.371790 0.444867 K\n0.264791 0.628210 0.555133 K\n0.755916 0.500107 0.750180 K\n0.282970 0.845605 0.171171 K\n0.747262 0.186161 0.006840 K\n0.241051 0.899815 0.735385 K\n0.242170 0.833924 0.587429 Sb\n0.259050 0.030875 0.042320 Sb\n0.766025 0.072844 0.682646 Sb\n0.252134 0.473070 0.678368 Sb\n0.755359 0.439467 0.592977 Sb\n0.267366 0.112598 0.762579 Sb\n0.241628 0.198185 0.497195 Sb\n0.741628 0.801815 0.502805 Sb\n0.266025 0.927156 0.317354 Sb\n0.770009 0.264330 0.145613 Sb\n0.767366 0.887402 0.237421 Sb\n0.752134 0.526930 0.321632 Sb\n0.739684 0.619000 0.048458 Sb\n0.742170 0.166076 0.412571 Sb\n0.759050 0.969125 0.957680 Sb\n0.239684 0.381000 0.951542 Sb\n0.741467 0.342781 0.866810 Sb\n0.270009 0.735670 0.854387 Sb\n0.263269 0.288108 0.226278 Sb\n0.763269 0.711892 0.773722 Sb\n0.241467 0.657219 0.133190 Sb\n0.255359 0.560533 0.407023 Sb\n0.053770 0.650120 0.883868 F\n0.721542 0.879718 0.170878 F\n0.495864 0.551959 0.674676 F\n0.457538 0.656106 0.397530 F\n0.529765 0.877653 0.464460 F\n0.257928 0.579847 0.471942 F\n0.044919 0.926851 0.588519 F\n0.991630 0.514968 0.563688 F\n0.972474 0.984096 0.679386 F\n0.471818 0.299694 0.980202 F\n0.514817 0.235915 0.376032 F\n0.516116 0.417140 0.832891 F\n0.459647 0.289443 0.482032 F\n0.039744 0.201634 0.755059 F\n0.489871 0.850734 0.351704 F\n0.552915 0.526950 0.560526 F\n0.949892 0.526522 0.064478 F\n0.491630 0.485032 0.436312 F\n0.556053 0.615800 0.787658 F\n0.785655 0.328089 0.801243 F\n0.478688 0.742982 0.124917 F\n0.377747 0.112562 0.075061 F\n0.975990 0.172456 0.146289 F\n0.113444 0.127071 0.001253 F\n0.305262 0.847865 0.651886 F\n0.756673 0.510989 0.255940 F\n0.475780 0.200897 0.765854 F\n0.516565 0.075314 0.989200 F\n0.226589 0.759038 0.917771 F\n0.032411 0.012072 0.309057 F\n0.052915 0.473050 0.439474 F\n0.937832 0.439497 0.841718 F\n0.757928 0.420153 0.528058 F\n0.528608 0.791842 0.747698 F\n0.877747 0.887438 0.924939 F\n0.029765 0.122347 0.535540 F\n0.256673 0.489011 0.744060 F\n0.449892 0.473478 0.935522 F\n0.959647 0.710557 0.517968 F\n0.532411 0.987928 0.690943 F\n0.048425 0.825442 0.837730 F\n0.444694 0.380369 0.708977 F\n0.524065 0.531055 0.050684 F\n0.726589 0.240962 0.082229 F\n0.056053 0.384200 0.212342 F\n0.468738 0.208433 0.263801 F\n0.521380 0.355606 0.597502 F\n0.944694 0.619631 0.291023 F\n0.562761 0.169380 0.660016 F\n0.281004 0.405328 0.015102 F\n0.490807 0.373554 0.225012 F\n0.515349 0.691531 0.010848 F\n0.554257 0.431149 0.328159 F\n0.014817 0.764085 0.623968 F\n0.024065 0.468945 0.949316 F\n0.539744 0.798366 0.244941 F\n0.436925 0.735168 0.610363 F\n0.016565 0.924686 0.010800 F\n0.980269 0.081871 0.425282 F\n0.986116 0.966185 0.204445 F\n0.222262 0.309755 0.290415 F\n0.062761 0.830620 0.339984 F\n0.011123 0.399774 0.707733 F\n0.722262 0.690245 0.709585 F\n0.713186 0.062823 0.616619 F\n0.557067 0.983488 0.216805 F\n0.021380 0.644394 0.402498 F\n0.990807 0.626446 0.774988 F\n0.308350 0.214007 0.561424 F\n0.971818 0.700306 0.019798 F\n0.054257 0.568851 0.671841 F\n0.488473 0.660632 0.892294 F\n0.437832 0.560503 0.158282 F\n0.896832 0.037216 0.894512 F\n0.544919 0.073149 0.411481 F\n0.015349 0.308469 0.989152 F\n0.989871 0.149266 0.648296 F\n0.029933 0.285840 0.501259 F\n0.548425 0.174558 0.162270 F\n0.472474 0.015904 0.320614 F\n0.808350 0.785993 0.438576 F\n0.455386 0.106098 0.518948 F\n0.955386 0.893902 0.481052 F\n0.781004 0.594672 0.984898 F\n0.805262 0.152135 0.348114 F\n0.978688 0.257018 0.875083 F\n0.995864 0.448041 0.325324 F\n0.613444 0.872929 0.998747 F\n0.028608 0.208158 0.252302 F\n0.031889 0.748204 0.133745 F\n0.936925 0.264832 0.389637 F\n0.514324 0.963274 0.915346 F\n0.988473 0.339368 0.107706 F\n0.016116 0.582860 0.167109 F\n0.221542 0.120282 0.829122 F\n0.553770 0.349880 0.116132 F\n0.486116 0.033815 0.795555 F\n0.285655 0.671911 0.198757 F\n0.396832 0.962784 0.105488 F\n0.968738 0.791567 0.736199 F\n0.213186 0.937177 0.383381 F\n0.480269 0.918129 0.574718 F\n0.957538 0.343894 0.602470 F\n0.975780 0.799103 0.234146 F\n0.531889 0.251796 0.866255 F\n0.014324 0.036726 0.084654 F\n0.511123 0.600226 0.292267 F\n0.057067 0.016512 0.783195 F\n0.529933 0.714160 0.498741 F\n0.475990 0.827544 0.853711 F\n",
"nsites": 176,
"nelements": 3,
"elements": [
"K",
"Sb",
"F"
],
"chemical_system": "F-K-Sb",
"density": 3.2605886792786207,
"density_atomic": 0.05325869776276973,
"volume": 3304.62454759891,
"volume_molar": 11.307337604881793,
"formula_full": "K44 Sb22 F110",
"formula_reduced": "K2SbF5",
"formula_anonymous": "AB2C5",
"energy": -863.2759229300002,
"energy_per_atom": -4.904976834829546,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -812.4559229300002,
"band_gap": 3.98,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0021935,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:06.574000Z",
"spacegroup": 4
},
{
"id": "mp-1178865",
"created_at": "2022-09-04T14:47:26.008901Z",
"structure_string": "W4 O20\n1.0\n3.860980 0.000000 0.000000\n0.000000 10.507271 0.000000\n0.000000 2.169728 12.056511\nW O\n4 20\ndirect\n0.456995 0.135811 0.464548 W\n0.956995 0.864189 0.535452 W\n0.509483 0.864710 0.036873 W\n0.009483 0.135290 0.963127 W\n0.458417 0.215203 0.327619 O\n0.958417 0.784797 0.672381 O\n0.506081 0.785084 0.173753 O\n0.006081 0.214916 0.826247 O\n0.956876 0.073693 0.480668 O\n0.456876 0.926307 0.519332 O\n0.009588 0.927088 0.020868 O\n0.509588 0.072912 0.979132 O\n0.458875 0.250843 0.549897 O\n0.958875 0.749157 0.450103 O\n0.507806 0.749953 0.951323 O\n0.007806 0.250047 0.048677 O\n0.549196 0.510611 0.376856 O\n0.049196 0.489389 0.623144 O\n0.535067 0.455767 0.132026 O\n0.035067 0.544233 0.867974 O\n0.237275 0.488018 0.371258 O\n0.737275 0.511982 0.628742 O\n0.814341 0.513066 0.129717 O\n0.314341 0.486934 0.870283 O\n",
"nsites": 24,
"nelements": 2,
"elements": [
"W",
"O"
],
"chemical_system": "O-W",
"density": 3.5829079992626194,
"density_atomic": 0.049068424009852916,
"volume": 489.1129169989403,
"volume_molar": 12.272945140424229,
"formula_full": "W4 O20",
"formula_reduced": "WO5",
"formula_anonymous": "AB5",
"energy": -175.4210693,
"energy_per_atom": -7.309211220833333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -154.4490693,
"band_gap": 1.4506,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9995913,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:09.290000Z",
"spacegroup": 4
}
]
}