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{
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"results": [
{
"id": "mp-756677",
"created_at": "2022-09-04T14:48:17.785823Z",
"structure_string": "Li4 P10 W2 O30\n1.0\n5.722939 3.808661 0.000000\n-5.722939 3.808661 0.000000\n0.000000 2.995210 13.598978\nLi P W O\n4 10 2 30\ndirect\n0.766294 0.247707 0.704994 Li\n0.247707 0.766294 0.204994 Li\n0.200700 0.460869 0.565738 Li\n0.460869 0.200700 0.065738 Li\n0.349032 0.954004 0.527861 P\n0.710979 0.577752 0.557364 P\n0.612916 0.820902 0.836013 P\n0.954004 0.349032 0.027861 P\n0.577752 0.710979 0.057364 P\n0.820902 0.612916 0.336013 P\n0.824450 0.074644 0.529891 P\n0.074644 0.824450 0.029891 P\n0.227292 0.437226 0.828048 P\n0.437226 0.227292 0.328048 P\n0.181823 0.927287 0.775625 W\n0.927287 0.181823 0.275625 W\n0.842955 0.870420 0.799908 O\n0.870420 0.842955 0.299908 O\n0.822861 0.517843 0.633432 O\n0.517843 0.822861 0.133432 O\n0.783021 0.832203 0.544136 O\n0.832203 0.783021 0.044136 O\n0.564625 0.833171 0.948974 O\n0.833171 0.564625 0.448974 O\n0.526553 0.965717 0.778484 O\n0.965717 0.526553 0.278484 O\n0.752503 0.310879 0.990095 O\n0.310879 0.752503 0.490095 O\n0.180319 0.930179 0.925742 O\n0.476435 0.465040 0.565790 O\n0.930179 0.180319 0.425742 O\n0.478896 0.574295 0.827743 O\n0.465040 0.476435 0.065790 O\n0.574295 0.478896 0.327743 O\n0.941572 0.185070 0.604715 O\n0.185070 0.941572 0.104715 O\n0.589040 0.073926 0.550005 O\n0.073926 0.589040 0.050005 O\n0.130941 0.586866 0.787779 O\n0.586866 0.130941 0.287779 O\n0.131212 0.337945 0.941948 O\n0.337945 0.131212 0.441948 O\n0.215830 0.260747 0.772397 O\n0.260747 0.215830 0.272397 O\n0.207495 0.952350 0.619118 O\n0.952350 0.207495 0.119118 O\n",
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"elements": [
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],
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"volume_molar": 7.761055216358393,
"formula_full": "Li4 P10 W2 O30",
"formula_reduced": "Li2P5WO15",
"formula_anonymous": "AB2C5D15",
"energy": -351.63205762,
"energy_per_atom": -7.644175165652174,
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"spacegroup": 9
},
{
"id": "mp-673171",
"created_at": "2022-09-04T14:48:17.792638Z",
"structure_string": "Br1\n1.0\n-1.880400 1.880400 1.880400\n1.880400 -1.880400 1.880400\n1.880400 1.880400 -1.880400\nBr\n1\ndirect\n0.000000 0.000000 0.000000 Br\n",
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"elements": [
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"formula_full": "Br1",
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"energy": -1.00736911,
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"updated_at": "2021-11-28T01:38:51.788000Z",
"spacegroup": 229
},
{
"id": "mp-1217308",
"created_at": "2022-09-04T14:48:17.801779Z",
"structure_string": "Tl2 P6 N4 O24\n1.0\n-3.993426 3.993426 10.283349\n3.993426 -3.993426 10.283349\n3.993426 3.993426 -10.283349\nTl P N O\n2 6 4 24\ndirect\n0.500000 0.500000 0.000000 Tl\n0.250000 0.750000 0.500000 Tl\n0.000000 0.000000 0.000000 P\n0.338700 0.338700 0.000000 P\n0.661300 0.661300 0.000000 P\n0.088700 0.588700 0.500000 P\n0.411300 0.911300 0.500000 P\n0.750000 0.250000 0.500000 P\n0.773233 0.773233 0.000000 N\n0.226767 0.226767 0.000000 N\n0.976767 0.476767 0.500000 N\n0.523233 0.023233 0.500000 N\n0.902008 0.974060 0.788900 O\n0.212019 0.319055 0.791417 O\n0.608527 0.703463 0.843501 O\n0.890039 0.546537 0.405064 O\n0.222361 0.930945 0.392964 O\n0.564840 0.275940 0.427948 O\n0.527639 0.420602 0.208583 O\n0.859961 0.765026 0.156499 O\n0.185160 0.113108 0.211100 O\n0.141473 0.484974 0.594936 O\n0.537981 0.829398 0.607036 O\n0.847992 0.136892 0.572052 O\n0.886892 0.097992 0.072052 O\n0.234974 0.391473 0.094936 O\n0.579398 0.787981 0.107036 O\n0.453463 0.858527 0.343501 O\n0.724060 0.152008 0.288900 O\n0.069055 0.462019 0.291417 O\n0.680945 0.472361 0.892964 O\n0.025940 0.814840 0.927948 O\n0.296537 0.140039 0.905064 O\n0.515026 0.109961 0.656499 O\n0.863108 0.435160 0.711100 O\n0.170602 0.777639 0.708583 O\n",
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"elements": [
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"volume": 655.9728261191224,
"volume_molar": 10.973224148956556,
"formula_full": "Tl2 P6 N4 O24",
"formula_reduced": "TlP3(NO6)2",
"formula_anonymous": "AB2C3D12",
"energy": -237.99232119,
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"updated_at": "2021-11-28T01:38:59.818000Z",
"spacegroup": 122
},
{
"id": "mp-754509",
"created_at": "2022-09-04T14:48:17.803974Z",
"structure_string": "Li2 Co2 Ni2 O8\n1.0\n-2.848042 2.856087 4.016643\n2.848042 -2.856087 4.016643\n2.848042 2.856087 -4.016643\nLi Co Ni O\n2 2 2 8\ndirect\n0.129185 0.879185 0.250000 Li\n0.870815 0.120815 0.750000 Li\n0.000000 0.500000 0.500000 Co\n0.500000 0.500000 0.000000 Co\n0.500000 0.500000 0.500000 Ni\n0.500000 0.000000 0.000000 Ni\n0.265515 0.292097 0.526582 O\n0.267501 0.737770 0.529731 O\n0.708038 0.737770 0.970269 O\n0.265515 0.738934 0.973418 O\n0.734485 0.261066 0.026582 O\n0.732499 0.262230 0.470269 O\n0.291962 0.262230 0.029731 O\n0.734485 0.707903 0.473418 O\n",
"nsites": 14,
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"elements": [
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"Ni",
"O"
],
"chemical_system": "Co-Li-Ni-O",
"density": 4.791809906999459,
"density_atomic": 0.10712405136886434,
"volume": 130.6896053790317,
"volume_molar": 5.621651424724158,
"formula_full": "Li2 Co2 Ni2 O8",
"formula_reduced": "LiCoNiO4",
"formula_anonymous": "ABCD4",
"energy": -88.40938445,
"energy_per_atom": -6.314956032142858,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:38:39.359000Z",
"spacegroup": 74
},
{
"id": "mp-1048637",
"created_at": "2022-09-04T14:48:17.812122Z",
"structure_string": "Sr3 Ca1 Co2 S2 O5\n1.0\n-1.958107 1.958107 14.481217\n1.958107 -1.958107 14.481217\n1.958107 1.958107 -14.481217\nSr Ca Co S O\n3 1 2 2 5\ndirect\n0.500000 0.500000 0.000000 Sr\n0.630782 0.630782 0.000000 Sr\n0.369218 0.369218 0.000000 Sr\n0.750000 0.250000 0.500000 Ca\n0.065442 0.065442 0.000000 Co\n0.934558 0.934558 0.000000 Co\n0.184929 0.184929 0.000000 S\n0.815071 0.815071 0.000000 S\n0.074834 0.574834 0.500000 O\n0.575336 0.075336 0.500000 O\n0.924664 0.424664 0.500000 O\n0.425166 0.925166 0.500000 O\n0.000000 0.000000 0.000000 O\n",
"nsites": 13,
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"elements": [
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"Ca",
"Co",
"S",
"O"
],
"chemical_system": "Ca-Co-O-S-Sr",
"density": 4.22383467744558,
"density_atomic": 0.05853363021364036,
"volume": 222.09454552112422,
"volume_molar": 10.288343193511057,
"formula_full": "Sr3 Ca1 Co2 S2 O5",
"formula_reduced": "Sr3CaCo2S2O5",
"formula_anonymous": "AB2C2D3E5",
"energy": -81.88890205999999,
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"updated_at": "2021-11-28T01:38:46.867000Z",
"spacegroup": 119
},
{
"id": "mp-777674",
"created_at": "2022-09-04T14:48:17.813486Z",
"structure_string": "Li4 Fe4 F16\n1.0\n4.565875 5.196690 0.000000\n-4.565875 5.196690 0.000000\n0.000000 2.439804 6.809218\nLi Fe F\n4 4 16\ndirect\n0.728216 0.728216 0.395332 Li\n0.752867 0.247133 0.000000 Li\n0.247133 0.752867 0.000000 Li\n0.271784 0.271784 0.604668 Li\n0.787450 0.787451 0.870633 Fe\n0.190611 0.809389 0.500000 Fe\n0.809389 0.190611 0.500000 Fe\n0.212549 0.212549 0.129367 Fe\n0.866245 0.866245 0.543736 F\n0.812095 0.513543 0.882899 F\n0.513543 0.812095 0.882899 F\n0.803037 0.803037 0.120943 F\n0.461034 0.811540 0.480611 F\n0.811540 0.461034 0.480611 F\n0.800029 0.099275 0.783499 F\n0.099275 0.800029 0.783499 F\n0.900725 0.199971 0.216501 F\n0.199971 0.900725 0.216501 F\n0.188460 0.538966 0.519389 F\n0.538966 0.188460 0.519389 F\n0.196963 0.196963 0.879057 F\n0.486457 0.187905 0.117101 F\n0.187905 0.486457 0.117101 F\n0.133755 0.133755 0.456264 F\n",
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"elements": [
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],
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"density": 2.852703913840425,
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"volume": 323.1305815986794,
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"formula_full": "Li4 Fe4 F16",
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"energy": -138.7925785,
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"spacegroup": 12
},
{
"id": "mp-1290955",
"created_at": "2022-09-04T14:48:17.814640Z",
"structure_string": "Ca4 Mn4 O10\n1.0\n0.065066 0.000349 5.456490\n5.619318 -0.000045 0.066605\n-2.777186 7.509327 2.695309\nCa Mn O\n4 4 10\ndirect\n0.392857 0.132965 0.216653 Ca\n0.613687 0.870046 0.787249 Ca\n0.900859 0.582456 0.212797 Ca\n0.109510 0.416681 0.783288 Ca\n0.209721 0.808375 0.500143 Mn\n0.012832 0.006896 0.002337 Mn\n0.514915 0.504816 0.997659 Mn\n0.718568 0.175833 0.500140 Mn\n0.341048 0.130126 0.499983 O\n0.851679 0.822661 0.499935 O\n0.277864 0.245133 0.970079 O\n0.248547 0.764550 0.025984 O\n0.773996 0.239384 0.973932 O\n0.745887 0.772386 0.029759 O\n0.907346 0.194782 0.258200 O\n0.154236 0.815557 0.734510 O\n0.388478 0.580407 0.265918 O\n0.665971 0.436947 0.741433 O\n",
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"elements": [
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"density": 3.8955110299258746,
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"volume": 230.21054214392998,
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"formula_full": "Ca4 Mn4 O10",
"formula_reduced": "Ca2Mn2O5",
"formula_anonymous": "A2B2C5",
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{
"id": "mp-1235825",
"created_at": "2022-09-04T14:48:17.866232Z",
"structure_string": "Li1 Mn9 Cd1 O10\n1.0\n-4.471607 2.498768 2.500524\n2.202870 -4.830061 7.261893\n4.401620 2.422326 2.427374\nLi Mn Cd O\n1 9 1 10\ndirect\n0.275414 0.797847 0.610882 Li\n0.537013 0.407056 0.328439 Mn\n0.032423 0.027493 0.014369 Mn\n0.545401 0.046062 0.513931 Mn\n0.035960 0.572137 0.244987 Mn\n0.039839 0.202363 0.431531 Mn\n0.533088 0.192672 0.931666 Mn\n0.549697 0.553307 0.763963 Mn\n0.043097 0.397408 0.836529 Mn\n0.821019 0.800133 0.448449 Mn\n0.445920 0.800601 0.074079 Cd\n0.790552 0.047527 0.266738 O\n0.794972 0.402858 0.095379 O\n0.790951 0.197194 0.694231 O\n0.793677 0.552469 0.517530 O\n0.287917 0.203275 0.172406 O\n0.107917 0.800095 0.276157 O\n0.614160 0.800066 0.701210 O\n0.273866 0.027326 0.748001 O\n0.291025 0.396389 0.578521 O\n0.277046 0.572598 0.977191 O\n",
"nsites": 21,
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"elements": [
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"Cd",
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],
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"volume": 264.09913392833266,
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"formula_full": "Li1 Mn9 Cd1 O10",
"formula_reduced": "LiMn9CdO10",
"formula_anonymous": "ABC9D10",
"energy": -171.11029397,
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"spacegroup": 8
},
{
"id": "mp-17279",
"created_at": "2022-09-04T14:48:17.820214Z",
"structure_string": "Si16 O32\n1.0\n6.824201 9.445622 0.000000\n-6.824201 9.445622 0.000000\n0.000000 1.585831 7.584320\nSi O\n16 32\ndirect\n0.957506 0.364584 0.227691 Si\n0.635416 0.042494 0.772309 Si\n0.042494 0.635416 0.772309 Si\n0.364584 0.957506 0.227691 Si\n0.866333 0.638328 0.125462 Si\n0.361672 0.133667 0.874538 Si\n0.133667 0.361672 0.874538 Si\n0.638328 0.866333 0.125462 Si\n0.874102 0.101535 0.800974 Si\n0.898465 0.125898 0.199026 Si\n0.125898 0.898465 0.199026 Si\n0.101535 0.874102 0.800974 Si\n0.031787 0.262888 0.595804 Si\n0.737112 0.968213 0.404196 Si\n0.968213 0.737112 0.404196 Si\n0.262888 0.031787 0.595804 Si\n0.048017 0.332771 0.750931 O\n0.667229 0.951983 0.249069 O\n0.951983 0.667229 0.249069 O\n0.332771 0.048017 0.750931 O\n0.737933 0.111072 0.766866 O\n0.888928 0.262067 0.233134 O\n0.262067 0.888928 0.233134 O\n0.111072 0.737933 0.766866 O\n0.922813 0.658084 0.919769 O\n0.341916 0.077187 0.080231 O\n0.077187 0.341916 0.080231 O\n0.658084 0.922813 0.919769 O\n0.862465 0.498426 0.180128 O\n0.501574 0.137535 0.819872 O\n0.137535 0.501574 0.819872 O\n0.498426 0.862465 0.180128 O\n0.157630 0.157630 0.546476 O\n0.842370 0.842370 0.453524 O\n0.128739 0.871261 0.000000 O\n0.871261 0.128739 0.000000 O\n0.358226 0.999646 0.420163 O\n0.000354 0.641774 0.579837 O\n0.641774 0.000354 0.579837 O\n0.999646 0.358226 0.420163 O\n0.203031 0.920773 0.662324 O\n0.079227 0.796969 0.337676 O\n0.796969 0.079227 0.337676 O\n0.920773 0.203031 0.662324 O\n0.964829 0.964829 0.773391 O\n0.035171 0.035171 0.226609 O\n0.727886 0.727886 0.151642 O\n0.272114 0.272114 0.848358 O\n",
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"elements": [
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"volume": 977.7526823975805,
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"formula_full": "Si16 O32",
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"spacegroup": 12
},
{
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],
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"formula_full": "Ba1 Cd1 O3",
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},
{
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{
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"structure_string": "Li6 Fe6 P8 O32\n1.0\n8.131735 0.000000 0.000000\n0.000000 7.755380 0.000000\n0.000000 0.935781 10.110686\nLi Fe P O\n6 6 8 32\ndirect\n0.361617 0.637463 0.920667 Li\n0.631619 0.846383 0.336019 Li\n0.131619 0.153617 0.663981 Li\n0.863574 0.341148 0.583873 Li\n0.861617 0.362537 0.079333 Li\n0.363574 0.658852 0.416127 Li\n0.639348 0.852139 0.829560 Fe\n0.139348 0.147861 0.170440 Fe\n0.517993 0.262330 0.131329 Fe\n0.485401 0.277484 0.620809 Fe\n0.985401 0.722516 0.379191 Fe\n0.017993 0.737670 0.868671 Fe\n0.198283 0.548751 0.145965 P\n0.698283 0.451249 0.854035 P\n0.686601 0.451054 0.360043 P\n0.302618 0.049861 0.888994 P\n0.314075 0.055271 0.396133 P\n0.802618 0.950139 0.111006 P\n0.186601 0.548946 0.639957 P\n0.814075 0.944729 0.603867 P\n0.698283 0.363828 0.226854 O\n0.797285 0.873897 0.972976 O\n0.425702 0.900906 0.406760 O\n0.806364 0.853085 0.475528 O\n0.863007 0.805847 0.723146 O\n0.862030 0.808059 0.215956 O\n0.136795 0.681470 0.032163 O\n0.131588 0.691822 0.530182 O\n0.198283 0.636172 0.773146 O\n0.579807 0.611483 0.844502 O\n0.190628 0.632413 0.277180 O\n0.572158 0.603919 0.345855 O\n0.871003 0.510065 0.897259 O\n0.371003 0.489935 0.102741 O\n0.365521 0.498202 0.599159 O\n0.865521 0.501798 0.400841 O\n0.633323 0.017524 0.151231 O\n0.690628 0.367587 0.722820 O\n0.636795 0.318530 0.967837 O\n0.079807 0.388517 0.155498 O\n0.072158 0.396081 0.654145 O\n0.631588 0.308178 0.469818 O\n0.362030 0.191941 0.784044 O\n0.297285 0.126103 0.027024 O\n0.363007 0.194153 0.276854 O\n0.929392 0.101928 0.097227 O\n0.306364 0.146915 0.524472 O\n0.925702 0.099094 0.593240 O\n0.133323 0.982476 0.848769 O\n0.635984 0.991383 0.656349 O\n0.135984 0.008617 0.343651 O\n0.429392 0.898072 0.902773 O\n",
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"formula_full": "Li6 Fe6 P8 O32",
"formula_reduced": "Li3Fe3(PO4)4",
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"updated_at": "2021-11-28T01:40:08.989000Z",
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}
]
}