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{
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"results": [
{
"id": "mp-26649",
"created_at": "2022-09-04T14:41:56.921742Z",
"structure_string": "Li4 Sn2 P4 O14\n1.0\n5.211770 0.000000 0.000000\n-0.031273 7.575823 0.000000\n-0.163194 -3.453204 7.943641\nLi Sn P O\n4 2 4 14\ndirect\n0.691458 0.162446 0.590880 Li\n0.698507 0.135397 0.998226 Li\n0.301493 0.864603 0.001774 Li\n0.308542 0.837554 0.409120 Li\n0.767789 0.728277 0.690743 Sn\n0.232211 0.271723 0.309257 Sn\n0.803873 0.877943 0.196404 P\n0.774699 0.558187 0.291402 P\n0.225301 0.441813 0.708598 P\n0.196127 0.122057 0.803596 P\n0.969335 0.665125 0.437174 O\n0.907281 0.062979 0.781675 O\n0.849155 0.343599 0.202318 O\n0.807663 0.645437 0.150300 O\n0.682588 0.892857 0.039655 O\n0.649515 0.974374 0.354752 O\n0.501825 0.413080 0.650515 O\n0.498175 0.586920 0.349485 O\n0.350485 0.025626 0.645248 O\n0.317412 0.107143 0.960345 O\n0.192337 0.354563 0.849700 O\n0.150845 0.656401 0.797682 O\n0.092719 0.937021 0.218325 O\n0.030665 0.334875 0.562826 O\n",
"nsites": 24,
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"elements": [
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"P",
"O"
],
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"density_atomic": 0.07652028378730882,
"volume": 313.64232870213806,
"volume_molar": 7.86999271557693,
"formula_full": "Li4 Sn2 P4 O14",
"formula_reduced": "Li2SnP2O7",
"formula_anonymous": "AB2C2D7",
"energy": -167.8394573,
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"energy_uncorrected": -158.2214573,
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"spacegroup": 2
},
{
"id": "mp-1210282",
"created_at": "2022-09-04T14:46:12.684291Z",
"structure_string": "Na3 Sm9 B8 O27\n1.0\n0.000000 0.000000 -8.411367\n-4.376893 -7.581001 0.000000\n-4.376893 7.581001 0.000000\nNa Sm B O\n3 9 8 27\ndirect\n0.000000 0.663769 0.663769 Na\n0.000000 0.000000 0.336231 Na\n0.000000 0.336231 0.000000 Na\n0.764481 0.348475 0.348475 Sm\n0.764481 0.000000 0.651525 Sm\n0.235519 0.348475 0.348475 Sm\n0.235519 0.000000 0.651525 Sm\n0.764481 0.651525 0.000000 Sm\n0.235519 0.651525 0.000000 Sm\n0.500000 0.718074 0.718074 Sm\n0.500000 0.000000 0.281926 Sm\n0.500000 0.281926 0.000000 Sm\n0.789953 0.000000 0.000000 B\n0.210047 0.000000 0.000000 B\n0.000000 0.666667 0.333333 B\n0.000000 0.333333 0.666667 B\n0.675519 0.666667 0.333333 B\n0.324481 0.666667 0.333333 B\n0.324481 0.333333 0.666667 B\n0.675519 0.333333 0.666667 B\n0.682389 0.823753 0.334251 O\n0.682389 0.510498 0.176247 O\n0.317611 0.823753 0.334251 O\n0.317611 0.489502 0.665749 O\n0.682389 0.665749 0.489502 O\n0.317611 0.510498 0.176247 O\n0.317611 0.334251 0.823753 O\n0.682389 0.489502 0.665749 O\n0.317611 0.665749 0.489502 O\n0.682389 0.334251 0.823753 O\n0.317611 0.176247 0.510498 O\n0.682389 0.176247 0.510498 O\n0.000000 0.677523 0.179232 O\n0.000000 0.501710 0.322477 O\n0.000000 0.498290 0.820768 O\n0.000000 0.820768 0.498290 O\n0.000000 0.179232 0.677523 O\n0.000000 0.322477 0.501710 O\n0.500000 0.256362 0.256362 O\n0.500000 0.000000 0.743638 O\n0.500000 0.743638 0.000000 O\n0.787251 0.841592 0.841592 O\n0.787251 0.000000 0.158408 O\n0.212749 0.841592 0.841592 O\n0.212749 0.000000 0.158408 O\n0.787251 0.158408 0.000000 O\n0.212749 0.158408 0.000000 O\n",
"nsites": 47,
"nelements": 4,
"elements": [
"Na",
"Sm",
"B",
"O"
],
"chemical_system": "B-Na-O-Sm",
"density": 5.773168242649731,
"density_atomic": 0.08419936114275496,
"volume": 558.1990096137941,
"volume_molar": 7.152240442525237,
"formula_full": "Na3 Sm9 B8 O27",
"formula_reduced": "Na3Sm9B8O27",
"formula_anonymous": "A3B8C9D27",
"energy": -391.32983036,
"energy_per_atom": -8.326166603404255,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -372.78083036,
"band_gap": 4.048399999999999,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0028171,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:25.120000Z",
"spacegroup": 189
},
{
"id": "mp-15736",
"created_at": "2022-09-04T14:46:27.146840Z",
"structure_string": "Sr6 Al2 O8 F2\n1.0\n-3.417889 3.417889 5.631307\n3.417889 -3.417889 5.631307\n3.417889 3.417889 -5.631307\nSr Al O F\n6 2 8 2\ndirect\n0.831256 0.331256 0.162513 Sr\n0.331256 0.168744 0.500000 Sr\n0.668744 0.831256 0.500000 Sr\n0.168744 0.668744 0.837487 Sr\n0.250000 0.250000 0.000000 Sr\n0.750000 0.750000 0.000000 Sr\n0.750000 0.250000 0.500000 Al\n0.250000 0.750000 0.500000 Al\n0.505830 0.005830 0.215506 O\n0.209675 0.709675 0.215506 O\n0.494170 0.994170 0.784494 O\n0.994170 0.209675 0.500000 O\n0.709675 0.494170 0.500000 O\n0.005830 0.790325 0.500000 O\n0.290325 0.505830 0.500000 O\n0.790325 0.290325 0.784494 O\n0.500000 0.500000 0.000000 F\n0.000000 0.000000 0.000000 F\n",
"nsites": 18,
"nelements": 4,
"elements": [
"Sr",
"Al",
"O",
"F"
],
"chemical_system": "Al-F-O-Sr",
"density": 4.705585020716286,
"density_atomic": 0.06840492967337901,
"volume": 263.13892998569986,
"volume_molar": 8.803664865609274,
"formula_full": "Sr6 Al2 O8 F2",
"formula_reduced": "Sr3AlO4F",
"formula_anonymous": "ABC3D4",
"energy": -122.61590722,
"energy_per_atom": -6.811994845555556,
"energy_above_hull": null,
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"energy_uncorrected": -116.19590722,
"band_gap": 4.049,
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"is_magnetic": false,
"total_magnetization": 0.0001627,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:36.716000Z",
"spacegroup": 140
},
{
"id": "mp-556792",
"created_at": "2022-09-04T14:39:29.139148Z",
"structure_string": "Li2 Ca2 Cr2 F12\n1.0\n2.597241 -4.498554 0.000000\n2.597241 4.498554 0.000000\n0.000000 0.000000 9.913701\nLi Ca Cr F\n2 2 2 12\ndirect\n0.333333 0.666667 0.250000 Li\n0.666667 0.333333 0.750000 Li\n0.000000 0.000000 0.000000 Ca\n0.000000 0.000000 0.500000 Ca\n0.666667 0.333333 0.250000 Cr\n0.333333 0.666667 0.750000 Cr\n0.653657 0.637444 0.139732 F\n0.983787 0.346343 0.139732 F\n0.346343 0.983787 0.639732 F\n0.016213 0.653657 0.860268 F\n0.362556 0.346343 0.360268 F\n0.983787 0.637444 0.360268 F\n0.637444 0.983787 0.860268 F\n0.653657 0.016213 0.360268 F\n0.016213 0.362556 0.639732 F\n0.362556 0.016213 0.139732 F\n0.637444 0.653657 0.639732 F\n0.346343 0.362556 0.860268 F\n",
"nsites": 18,
"nelements": 4,
"elements": [
"Li",
"Ca",
"Cr",
"F"
],
"chemical_system": "Ca-Cr-F-Li",
"density": 3.0536478316399243,
"density_atomic": 0.07770008699363073,
"volume": 231.65997229160766,
"volume_molar": 7.750494231098673,
"formula_full": "Li2 Ca2 Cr2 F12",
"formula_reduced": "LiCaCrF6",
"formula_anonymous": "ABCD6",
"energy": -113.17183874,
"energy_per_atom": -6.287324374444444,
"energy_above_hull": null,
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"band_gap": 4.0491,
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"updated_at": "2021-11-28T01:34:39.379000Z",
"spacegroup": 163
},
{
"id": "mp-24830",
"created_at": "2022-09-04T14:44:41.869413Z",
"structure_string": "Si4 P12 H116 C40 Br4 N4\n1.0\n11.265736 0.000000 0.000000\n0.000000 11.959200 0.000000\n0.000000 3.067535 15.067900\nSi P H C Br N\n4 12 116 40 4 4\ndirect\n0.599738 0.748541 0.091744 Si\n0.900262 0.248541 0.091744 Si\n0.099738 0.751459 0.908256 Si\n0.400262 0.251459 0.908256 Si\n0.926487 0.339116 0.268203 P\n0.455566 0.726154 0.367768 P\n0.044434 0.226154 0.367768 P\n0.544434 0.273846 0.632232 P\n0.955566 0.773846 0.632232 P\n0.726063 0.757145 0.752811 P\n0.773937 0.257145 0.752811 P\n0.273937 0.242855 0.247189 P\n0.573513 0.839116 0.268203 P\n0.073513 0.660884 0.731797 P\n0.426487 0.160884 0.731797 P\n0.226063 0.742855 0.247189 P\n0.524759 0.591532 0.021378 H\n0.024759 0.908468 0.978622 H\n0.475241 0.408468 0.978622 H\n0.975241 0.091532 0.021378 H\n0.404280 0.659287 0.065044 H\n0.904280 0.840713 0.934956 H\n0.595720 0.340713 0.934956 H\n0.095720 0.159287 0.065044 H\n0.495464 0.560452 0.136824 H\n0.995464 0.939548 0.863176 H\n0.504536 0.439548 0.863176 H\n0.004536 0.060452 0.136824 H\n0.782172 0.642337 0.060984 H\n0.282172 0.857663 0.939016 H\n0.217828 0.357663 0.939016 H\n0.717828 0.142337 0.060984 H\n0.750033 0.617259 0.176322 H\n0.250033 0.882741 0.823678 H\n0.249967 0.382741 0.823678 H\n0.749967 0.117259 0.176322 H\n0.819212 0.747099 0.123650 H\n0.319212 0.752901 0.876350 H\n0.180788 0.252901 0.876350 H\n0.680788 0.247099 0.123650 H\n0.515075 0.895080 0.968725 H\n0.015075 0.604920 0.031275 H\n0.484925 0.104920 0.031275 H\n0.984925 0.395080 0.968725 H\n0.068380 0.172823 0.523841 H\n0.568380 0.327177 0.476159 H\n0.931620 0.827177 0.476159 H\n0.431620 0.672823 0.523841 H\n0.914963 0.198763 0.493763 H\n0.414963 0.301237 0.506237 H\n0.085037 0.801237 0.506237 H\n0.585037 0.698763 0.493763 H\n0.016015 0.317412 0.492768 H\n0.516015 0.182588 0.507232 H\n0.983985 0.682588 0.507232 H\n0.483985 0.817412 0.492768 H\n0.634325 0.821663 0.928897 H\n0.134325 0.678337 0.071103 H\n0.365675 0.178337 0.071103 H\n0.865675 0.321663 0.928897 H\n0.242893 0.204330 0.405518 H\n0.742893 0.295670 0.594482 H\n0.757107 0.795670 0.594482 H\n0.257107 0.704330 0.405518 H\n0.210767 0.352008 0.365297 H\n0.710767 0.147992 0.634703 H\n0.789233 0.647992 0.634703 H\n0.289233 0.852008 0.365297 H\n0.663881 0.928526 0.990984 H\n0.163881 0.571474 0.009016 H\n0.336119 0.071474 0.009016 H\n0.836119 0.428526 0.990984 H\n0.717173 0.363461 0.272025 H\n0.217173 0.136539 0.727975 H\n0.282827 0.636539 0.727975 H\n0.782827 0.863461 0.272025 H\n0.778460 0.349284 0.380901 H\n0.278460 0.150716 0.619099 H\n0.221540 0.650716 0.619099 H\n0.721540 0.849284 0.380901 H\n0.756942 0.224500 0.333091 H\n0.256942 0.275500 0.666909 H\n0.243058 0.775500 0.666909 H\n0.743058 0.724500 0.333091 H\n0.547352 0.990374 0.350295 H\n0.047352 0.509626 0.649705 H\n0.452648 0.009626 0.649705 H\n0.952648 0.490374 0.350295 H\n0.299512 0.378902 0.109164 H\n0.799512 0.121098 0.890836 H\n0.700488 0.621098 0.890836 H\n0.200488 0.878902 0.109164 H\n0.279556 0.454437 0.197188 H\n0.779556 0.045563 0.802812 H\n0.720444 0.545563 0.802812 H\n0.220444 0.954437 0.197188 H\n0.155115 0.389603 0.152894 H\n0.655115 0.110397 0.847106 H\n0.844885 0.610397 0.847106 H\n0.344885 0.889603 0.152894 H\n0.434837 0.994588 0.265649 H\n0.934837 0.505412 0.734351 H\n0.565163 0.005412 0.734351 H\n0.065163 0.494588 0.265649 H\n0.487579 0.259898 0.226141 H\n0.987579 0.240102 0.773859 H\n0.512421 0.740102 0.773859 H\n0.012421 0.759898 0.226141 H\n0.453079 0.197705 0.338152 H\n0.953079 0.302295 0.661848 H\n0.546921 0.802295 0.661848 H\n0.046921 0.697705 0.338152 H\n0.439895 0.348948 0.300066 H\n0.939895 0.151052 0.699934 H\n0.560105 0.651052 0.699934 H\n0.060105 0.848948 0.300066 H\n0.581907 0.041755 0.235600 H\n0.081907 0.458245 0.764400 H\n0.418093 0.958245 0.764400 H\n0.918093 0.541755 0.235600 H\n0.085354 0.028098 0.395719 H\n0.585354 0.471902 0.604281 H\n0.914646 0.971902 0.604281 H\n0.414646 0.528098 0.395719 H\n0.041815 0.079594 0.281794 H\n0.541815 0.420406 0.718206 H\n0.958185 0.920406 0.718206 H\n0.458185 0.579594 0.281794 H\n0.930530 0.056785 0.369144 H\n0.430530 0.443215 0.630856 H\n0.069470 0.943215 0.630856 H\n0.569470 0.556785 0.369144 H\n0.971042 0.479557 0.282096 C\n0.471042 0.020443 0.717904 C\n0.028958 0.520443 0.717904 C\n0.528958 0.979557 0.282096 C\n0.477411 0.582846 0.351154 C\n0.977411 0.917154 0.648846 C\n0.522589 0.417154 0.648846 C\n0.022589 0.082846 0.351154 C\n0.072005 0.765313 0.281789 C\n0.572005 0.734687 0.718211 C\n0.927995 0.234687 0.718211 C\n0.427995 0.265313 0.281789 C\n0.250365 0.880487 0.170411 C\n0.750365 0.619513 0.829589 C\n0.749635 0.119513 0.829589 C\n0.249635 0.380487 0.170411 C\n0.003851 0.129462 0.077577 C\n0.396455 0.141946 0.014706 C\n0.103545 0.641946 0.014706 C\n0.603545 0.858054 0.985294 C\n0.718917 0.815365 0.319300 C\n0.218917 0.684635 0.680700 C\n0.281083 0.184635 0.680700 C\n0.781083 0.315365 0.319300 C\n0.300716 0.765638 0.351182 C\n0.800716 0.734362 0.648818 C\n0.699284 0.234362 0.648818 C\n0.199284 0.265638 0.351182 C\n0.493645 0.730165 0.481065 C\n0.993645 0.769835 0.518935 C\n0.506355 0.269835 0.518935 C\n0.006355 0.230165 0.481065 C\n0.747835 0.183266 0.115201 C\n0.247835 0.316734 0.884799 C\n0.252165 0.816734 0.884799 C\n0.752165 0.683266 0.115201 C\n0.496149 0.629462 0.077577 C\n0.996149 0.870538 0.922423 C\n0.503851 0.370538 0.922423 C\n0.896455 0.358054 0.985294 C\n0.273452 0.986476 0.512383 Br\n0.773452 0.513524 0.487617 Br\n0.726548 0.013524 0.487617 Br\n0.226548 0.486476 0.512383 Br\n0.447765 0.186484 0.825005 N\n0.552235 0.813516 0.174995 N\n0.052235 0.686484 0.825005 N\n0.947765 0.313516 0.174995 N\n",
"nsites": 180,
"nelements": 6,
"elements": [
"Si",
"P",
"H",
"C",
"Br",
"N"
],
"chemical_system": "Br-C-H-N-P-Si",
"density": 1.191790391891707,
"density_atomic": 0.08866619611568377,
"volume": 2030.0859615670443,
"volume_molar": 6.7919241196981615,
"formula_full": "Si4 P12 H116 C40 Br4 N4",
"formula_reduced": "SiP3H29C10BrN",
"formula_anonymous": "ABCD3E10F29",
"energy": -930.15465205,
"energy_per_atom": -5.167525844722222,
"energy_above_hull": null,
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"energy_uncorrected": -926.57465205,
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"updated_at": "2021-11-28T01:36:40.434000Z",
"spacegroup": 14
},
{
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