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=-nsites&page=72",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-nsites&page=70",
"results": [
{
"id": "mp-680329",
"created_at": "2022-09-04T14:47:30.695353Z",
"structure_string": "K48 As112\n1.0\n13.117933 0.000000 0.000000\n0.000000 15.651264 0.000000\n0.000000 0.000000 25.909011\nK As\n48 112\ndirect\n0.542419 0.539500 0.820693 K\n0.954321 0.642754 0.559457 K\n0.384360 0.913917 0.923001 K\n0.130158 0.394864 0.870801 K\n0.884360 0.586083 0.923001 K\n0.130158 0.894864 0.629199 K\n0.615640 0.586083 0.423001 K\n0.279201 0.665970 0.720413 K\n0.957581 0.039500 0.179307 K\n0.132715 0.753993 0.919635 K\n0.045679 0.857246 0.059457 K\n0.132715 0.253993 0.580365 K\n0.867285 0.246007 0.080365 K\n0.615640 0.086083 0.076999 K\n0.957581 0.539500 0.320693 K\n0.454321 0.857246 0.559457 K\n0.367285 0.753993 0.419635 K\n0.867285 0.746007 0.419635 K\n0.369842 0.394864 0.370801 K\n0.369842 0.894864 0.129199 K\n0.457581 0.460500 0.179307 K\n0.779201 0.834030 0.720413 K\n0.042419 0.460500 0.679307 K\n0.884360 0.086083 0.576999 K\n0.720799 0.834030 0.220413 K\n0.042419 0.960500 0.820693 K\n0.545679 0.642754 0.059457 K\n0.220799 0.665970 0.220413 K\n0.869842 0.605136 0.129199 K\n0.954321 0.142754 0.940543 K\n0.630158 0.105136 0.870801 K\n0.457581 0.960500 0.320693 K\n0.367285 0.253993 0.080365 K\n0.542419 0.039500 0.679307 K\n0.045679 0.357246 0.440543 K\n0.632715 0.746007 0.919635 K\n0.115640 0.913917 0.423001 K\n0.454321 0.357246 0.940543 K\n0.630158 0.605136 0.629199 K\n0.869842 0.105136 0.370801 K\n0.115640 0.413917 0.076999 K\n0.384360 0.413917 0.576999 K\n0.279201 0.165970 0.779587 K\n0.720799 0.334030 0.279587 K\n0.545679 0.142754 0.440543 K\n0.779201 0.334030 0.779587 K\n0.220799 0.165970 0.279587 K\n0.632715 0.246007 0.580365 K\n0.622101 0.860445 0.047832 As\n0.124173 0.868230 0.184763 As\n0.875827 0.631770 0.684763 As\n0.201659 0.934956 0.260910 As\n0.214147 0.231567 0.955426 As\n0.122101 0.139555 0.452168 As\n0.063673 0.615545 0.801558 As\n0.798341 0.065044 0.739090 As\n0.316182 0.545121 0.960076 As\n0.946603 0.245212 0.684979 As\n0.369174 0.694757 0.966124 As\n0.622101 0.360445 0.452168 As\n0.563673 0.384455 0.698442 As\n0.201659 0.434956 0.239090 As\n0.721751 0.189633 0.183444 As\n0.550614 0.998201 0.199865 As\n0.816182 0.454879 0.539924 As\n0.214147 0.731567 0.544574 As\n0.436327 0.615545 0.301558 As\n0.285853 0.731567 0.044574 As\n0.011339 0.709460 0.724027 As\n0.778249 0.189633 0.683443 As\n0.719360 0.405363 0.901504 As\n0.137445 0.990044 0.953128 As\n0.053397 0.254788 0.184979 As\n0.278249 0.310367 0.683443 As\n0.869174 0.805243 0.966124 As\n0.053397 0.754788 0.315021 As\n0.130826 0.694757 0.466124 As\n0.683818 0.454879 0.039924 As\n0.701659 0.065044 0.239090 As\n0.877899 0.860445 0.547832 As\n0.719360 0.905363 0.598496 As\n0.488661 0.709460 0.224027 As\n0.219360 0.094637 0.901504 As\n0.368398 0.554252 0.471871 As\n0.131602 0.054252 0.528129 As\n0.988661 0.290540 0.275973 As\n0.280640 0.094637 0.401504 As\n0.637445 0.509956 0.953128 As\n0.449386 0.501799 0.699865 As\n0.063673 0.115545 0.698442 As\n0.446603 0.754788 0.815021 As\n0.488661 0.209460 0.275973 As\n0.798341 0.565044 0.760910 As\n0.436327 0.115545 0.198442 As\n0.375827 0.368230 0.815237 As\n0.362555 0.990044 0.453128 As\n0.298341 0.434956 0.739090 As\n0.131602 0.554252 0.971871 As\n0.280640 0.594637 0.098496 As\n0.553397 0.245212 0.184979 As\n0.446603 0.254788 0.684979 As\n0.511339 0.290540 0.775973 As\n0.377899 0.139555 0.952168 As\n0.877899 0.360445 0.952168 As\n0.221751 0.810367 0.316557 As\n0.511339 0.790540 0.724027 As\n0.637445 0.009956 0.546872 As\n0.375827 0.868230 0.684763 As\n0.630826 0.805243 0.466124 As\n0.875827 0.131770 0.815237 As\n0.631602 0.945748 0.971871 As\n0.050614 0.001799 0.300135 As\n0.369174 0.194757 0.533876 As\n0.285853 0.231567 0.455426 As\n0.278249 0.810367 0.816557 As\n0.130826 0.194757 0.033876 As\n0.868398 0.945748 0.471871 As\n0.868398 0.445748 0.028129 As\n0.183818 0.045121 0.039924 As\n0.701659 0.565044 0.260910 As\n0.946603 0.745212 0.815021 As\n0.553397 0.745212 0.315021 As\n0.780640 0.405363 0.401504 As\n0.714147 0.768433 0.544574 As\n0.124173 0.368230 0.315237 As\n0.316182 0.045121 0.539924 As\n0.785853 0.268433 0.455426 As\n0.122101 0.639555 0.047832 As\n0.137445 0.490044 0.546872 As\n0.936327 0.384455 0.198442 As\n0.624173 0.631770 0.184763 As\n0.219360 0.594637 0.598496 As\n0.816182 0.954879 0.960076 As\n0.011339 0.209460 0.775973 As\n0.869174 0.305243 0.533876 As\n0.949386 0.998201 0.699865 As\n0.936327 0.884455 0.301558 As\n0.221751 0.310367 0.183444 As\n0.624173 0.131770 0.315237 As\n0.862555 0.509956 0.453128 As\n0.714147 0.268433 0.955426 As\n0.683818 0.954879 0.460076 As\n0.298341 0.934956 0.760910 As\n0.362555 0.490044 0.046872 As\n0.988661 0.790540 0.224027 As\n0.183818 0.545121 0.460076 As\n0.630826 0.305243 0.033876 As\n0.563673 0.884455 0.801558 As\n0.050614 0.501799 0.199865 As\n0.780640 0.905363 0.098496 As\n0.631602 0.445748 0.528129 As\n0.550614 0.498201 0.300135 As\n0.862555 0.009956 0.046872 As\n0.949386 0.498201 0.800135 As\n0.377899 0.639555 0.547832 As\n0.721751 0.689633 0.316557 As\n0.785853 0.768433 0.044574 As\n0.778249 0.689633 0.816557 As\n0.449386 0.001799 0.800135 As\n0.368398 0.054252 0.028129 As\n",
"nsites": 160,
"nelements": 2,
"elements": [
"K",
"As"
],
"chemical_system": "As-K",
"density": 3.205285045854789,
"density_atomic": 0.030078371693620248,
"volume": 5319.436890725594,
"volume_molar": 20.021498574928916,
"formula_full": "K48 As112",
"formula_reduced": "K3As7",
"formula_anonymous": "A3B7",
"energy": -632.62831395,
"energy_per_atom": -3.9539269621875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -632.62831395,
"band_gap": 1.3032,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0006538,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:12.753000Z",
"spacegroup": 61
},
{
"id": "mp-28578",
"created_at": "2022-09-04T14:46:25.359972Z",
"structure_string": "Cs8 I24 F128\n1.0\n14.400903 -0.000000 -0.000000\n0.000000 14.400903 0.000000\n0.000000 0.000000 14.400903\nCs I F\n8 24 128\ndirect\n0.000000 -0.000000 0.000000 Cs\n0.500000 0.500000 0.500000 Cs\n0.000000 0.500000 0.500000 Cs\n0.500000 -0.000000 0.000000 Cs\n-0.000000 -0.000000 0.500000 Cs\n-0.000000 0.500000 0.000000 Cs\n0.500000 -0.000000 0.500000 Cs\n0.500000 0.500000 0.000000 Cs\n0.249352 0.467884 0.253702 I\n0.250648 0.753702 0.032116 I\n0.250648 0.246298 0.967884 I\n0.246298 0.032116 0.749352 I\n0.753702 0.032116 0.250648 I\n0.967884 0.250648 0.246298 I\n0.032116 0.749352 0.246298 I\n0.253702 0.249352 0.467884 I\n0.467884 0.253702 0.249352 I\n0.532116 0.746298 0.249352 I\n0.253702 0.750648 0.532116 I\n0.532116 0.253702 0.750648 I\n0.746298 0.750648 0.467884 I\n0.746298 0.249352 0.532116 I\n0.467884 0.746298 0.750648 I\n0.249352 0.532116 0.746298 I\n0.750648 0.467884 0.746298 I\n0.750648 0.532116 0.253702 I\n0.032116 0.250648 0.753702 I\n0.967884 0.749352 0.753702 I\n0.246298 0.967884 0.250648 I\n0.753702 0.967884 0.749352 I\n0.749352 0.246298 0.032116 I\n0.749352 0.753702 0.967884 I\n0.267911 0.594245 0.229196 F\n0.232089 0.729196 0.905755 F\n0.232089 0.270804 0.094245 F\n0.270804 0.905755 0.767911 F\n0.729196 0.905755 0.232089 F\n0.094245 0.232089 0.270804 F\n0.905755 0.767911 0.270804 F\n0.229196 0.267911 0.594245 F\n0.594245 0.229196 0.267911 F\n0.405755 0.770804 0.267911 F\n0.229196 0.732089 0.405755 F\n0.405755 0.229196 0.732089 F\n0.770804 0.732089 0.594245 F\n0.770804 0.267911 0.405755 F\n0.594245 0.770804 0.732089 F\n0.267911 0.405755 0.770804 F\n0.732089 0.594245 0.770804 F\n0.732089 0.405755 0.229196 F\n0.905755 0.232089 0.729196 F\n0.094245 0.767911 0.729196 F\n0.270804 0.094245 0.232089 F\n0.729196 0.094245 0.767911 F\n0.767911 0.270804 0.905755 F\n0.767911 0.729196 0.094245 F\n0.364422 0.456946 0.184431 F\n0.135578 0.684431 0.043054 F\n0.135578 0.315569 0.956946 F\n0.315569 0.043054 0.864422 F\n0.684431 0.043054 0.135578 F\n0.956946 0.135578 0.315569 F\n0.043054 0.864422 0.315569 F\n0.184431 0.364422 0.456946 F\n0.456946 0.184431 0.364422 F\n0.543054 0.815569 0.364422 F\n0.184431 0.635578 0.543054 F\n0.543054 0.184431 0.635578 F\n0.815569 0.635578 0.456946 F\n0.815569 0.364422 0.543054 F\n0.456946 0.815569 0.635578 F\n0.364422 0.543054 0.815569 F\n0.635578 0.456946 0.815569 F\n0.635578 0.543054 0.184431 F\n0.043054 0.135578 0.684431 F\n0.956946 0.864422 0.684431 F\n0.315569 0.956946 0.135578 F\n0.684431 0.956946 0.864422 F\n0.864422 0.315569 0.043054 F\n0.864422 0.684431 0.956946 F\n0.138546 0.516091 0.315145 F\n0.361454 0.815145 0.983909 F\n0.361454 0.184855 0.016091 F\n0.184855 0.983909 0.638546 F\n0.815145 0.983909 0.361454 F\n0.016091 0.361454 0.184855 F\n0.983909 0.638546 0.184855 F\n0.315145 0.138546 0.516091 F\n0.516091 0.315145 0.138546 F\n0.483909 0.684855 0.138546 F\n0.315145 0.861454 0.483909 F\n0.483909 0.315145 0.861454 F\n0.684855 0.861454 0.516091 F\n0.684855 0.138546 0.483909 F\n0.516091 0.684855 0.861454 F\n0.138546 0.483909 0.684855 F\n0.861454 0.516091 0.684855 F\n0.861454 0.483909 0.315145 F\n0.983909 0.361454 0.815145 F\n0.016091 0.638546 0.815145 F\n0.184855 0.016091 0.361454 F\n0.815145 0.016091 0.638546 F\n0.638546 0.184855 0.983909 F\n0.638546 0.815145 0.016091 F\n0.320040 0.500502 0.362549 F\n0.179960 0.862549 0.999498 F\n0.179960 0.137451 0.000502 F\n0.137451 0.999498 0.820040 F\n0.862549 0.999498 0.179960 F\n0.000502 0.179960 0.137451 F\n0.999498 0.820040 0.137451 F\n0.362549 0.320040 0.500502 F\n0.500502 0.362549 0.320040 F\n0.499498 0.637451 0.320040 F\n0.362549 0.679960 0.499498 F\n0.499498 0.362549 0.679960 F\n0.637451 0.679960 0.500502 F\n0.637451 0.320040 0.499498 F\n0.500502 0.637451 0.679960 F\n0.320040 0.499498 0.637451 F\n0.679960 0.500502 0.637451 F\n0.679960 0.499498 0.362549 F\n0.999498 0.179960 0.862549 F\n0.000502 0.820040 0.862549 F\n0.137451 0.000502 0.179960 F\n0.862549 0.000502 0.820040 F\n0.820040 0.137451 0.999498 F\n0.820040 0.862549 0.000502 F\n0.184151 0.476373 0.135331 F\n0.315849 0.635331 0.023627 F\n0.315849 0.364669 0.976373 F\n0.364669 0.023627 0.684151 F\n0.635331 0.023627 0.315849 F\n0.976373 0.315849 0.364669 F\n0.023627 0.684151 0.364669 F\n0.135331 0.184151 0.476373 F\n0.476373 0.135331 0.184151 F\n0.523627 0.864669 0.184151 F\n0.135331 0.815849 0.523627 F\n0.523627 0.135331 0.815849 F\n0.864669 0.815849 0.476373 F\n0.864669 0.184151 0.523627 F\n0.476373 0.864669 0.815849 F\n0.184151 0.523627 0.864669 F\n0.815849 0.476373 0.864669 F\n0.815849 0.523627 0.135331 F\n0.023627 0.315849 0.635331 F\n0.976373 0.684151 0.635331 F\n0.364669 0.976373 0.315849 F\n0.635331 0.976373 0.684151 F\n0.684151 0.364669 0.023627 F\n0.684151 0.635331 0.976373 F\n0.691728 0.308272 0.691728 F\n0.808272 0.191728 0.191728 F\n0.808272 0.808272 0.808272 F\n0.191728 0.191728 0.808272 F\n0.691728 0.691728 0.308272 F\n0.308272 0.691728 0.691728 F\n0.308272 0.308272 0.308272 F\n0.191728 0.808272 0.191728 F\n",
"nsites": 160,
"nelements": 3,
"elements": [
"Cs",
"I",
"F"
],
"chemical_system": "Cs-F-I",
"density": 3.6366980183067925,
"density_atomic": 0.053573597103885075,
"volume": 2986.545773466405,
"volume_molar": 11.240874396248604,
"formula_full": "Cs8 I24 F128",
"formula_reduced": "CsI3F16",
"formula_anonymous": "AB3C16",
"energy": -626.9255651999999,
"energy_per_atom": -3.9182847825,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -567.7895652,
"band_gap": 4.2435,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0015935,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:36.492000Z",
"spacegroup": 218
},
{
"id": "mp-757676",
"created_at": "2022-09-04T14:43:53.636623Z",
"structure_string": "Li40 Fe10 P20 O90\n1.0\n12.745293 0.000000 -0.150291\n0.000000 7.185142 0.000000\n-2.158454 0.000000 19.324751\nLi Fe P O\n40 10 20 90\ndirect\n0.094947 0.520113 0.949489 Li\n0.091587 0.272726 0.830975 Li\n0.103668 0.013765 0.701601 Li\n0.102980 0.791128 0.561194 Li\n0.094947 0.479887 0.449489 Li\n0.091587 0.727274 0.330975 Li\n0.103668 0.986235 0.201601 Li\n0.102980 0.208872 0.061194 Li\n0.287631 0.794443 0.973639 Li\n0.300316 0.953687 0.836924 Li\n0.303363 0.542622 0.845164 Li\n0.300381 0.966589 0.642835 Li\n0.287631 0.205557 0.473639 Li\n0.300316 0.046313 0.336924 Li\n0.303363 0.457378 0.345164 Li\n0.300381 0.033411 0.142835 Li\n0.513052 0.258111 0.865071 Li\n0.500000 0.582793 0.750000 Li\n0.486948 0.258111 0.634929 Li\n0.500000 0.000000 0.500000 Li\n0.513052 0.741889 0.365071 Li\n0.500000 0.417207 0.250000 Li\n0.486948 0.741889 0.134929 Li\n0.500000 0.000000 0.000000 Li\n0.699619 0.966589 0.857165 Li\n0.696637 0.542622 0.654836 Li\n0.699684 0.953687 0.663076 Li\n0.712369 0.794443 0.526361 Li\n0.699619 0.033411 0.357165 Li\n0.696637 0.457378 0.154836 Li\n0.699684 0.046313 0.163076 Li\n0.712369 0.205557 0.026361 Li\n0.897020 0.791128 0.938806 Li\n0.896332 0.013765 0.798399 Li\n0.908413 0.272726 0.669025 Li\n0.905053 0.520113 0.550511 Li\n0.897020 0.208872 0.438806 Li\n0.896332 0.986235 0.298399 Li\n0.908413 0.727274 0.169025 Li\n0.905053 0.479887 0.050511 Li\n0.100685 0.536204 0.698715 Fe\n0.100685 0.463796 0.198715 Fe\n0.298631 0.520187 0.598613 Fe\n0.298631 0.479813 0.098613 Fe\n0.500000 0.500000 0.500000 Fe\n0.500000 0.500000 0.000000 Fe\n0.701369 0.520187 0.901387 Fe\n0.701369 0.479813 0.401387 Fe\n0.899315 0.536204 0.801285 Fe\n0.899315 0.463796 0.301285 Fe\n0.100460 0.803093 0.834441 P\n0.098206 0.240585 0.568072 P\n0.100460 0.196907 0.334441 P\n0.098206 0.759415 0.068072 P\n0.292644 0.256117 0.953463 P\n0.305199 0.275509 0.741326 P\n0.292644 0.743883 0.453463 P\n0.305199 0.724491 0.241326 P\n0.503724 0.798729 0.873601 P\n0.496276 0.798729 0.626399 P\n0.503724 0.201271 0.373601 P\n0.496276 0.201271 0.126399 P\n0.694801 0.275509 0.758674 P\n0.707356 0.256117 0.546537 P\n0.694801 0.724491 0.258674 P\n0.707356 0.743883 0.046537 P\n0.901794 0.240585 0.931928 P\n0.899540 0.803093 0.665559 P\n0.901794 0.759415 0.431928 P\n0.899540 0.196907 0.165559 P\n0.016826 0.676591 0.864205 O\n0.000000 0.425554 0.750000 O\n-0.000040 0.270584 0.515522 O\n0.063464 0.006844 0.828014 O\n0.016826 0.323409 0.364205 O\n0.000000 0.574446 0.250000 O\n0.071593 0.318071 0.640144 O\n0.115009 0.755350 0.756776 O\n-0.000040 0.729416 0.015522 O\n0.063464 0.993156 0.328014 O\n0.138716 0.042081 0.585778 O\n0.206224 0.765719 0.879262 O\n0.071593 0.681929 0.140144 O\n0.194991 0.332274 0.908104 O\n0.115009 0.244650 0.256776 O\n0.213577 0.402985 0.761978 O\n0.193090 0.639416 0.642080 O\n0.187828 0.356850 0.538184 O\n0.138716 0.957919 0.085778 O\n0.206224 0.234281 0.379262 O\n0.194991 0.667726 0.408104 O\n0.268802 0.070141 0.741969 O\n0.213577 0.597015 0.261978 O\n0.193090 0.360584 0.142080 O\n0.324204 0.053243 0.941716 O\n0.187828 0.643150 0.038184 O\n0.273962 0.727423 0.531712 O\n0.327221 0.313538 0.664916 O\n0.268802 0.929859 0.241970 O\n0.385676 0.386233 0.935505 O\n0.324204 0.946757 0.441716 O\n0.402842 0.327246 0.791532 O\n0.273962 0.272577 0.031712 O\n0.403911 0.766619 0.822523 O\n0.327221 0.686462 0.164916 O\n0.409416 0.675358 0.654943 O\n0.399647 0.398975 0.552651 O\n0.385676 0.613767 0.435505 O\n0.481237 0.740874 0.948646 O\n0.402842 0.672754 0.291532 O\n0.403911 0.233381 0.322523 O\n0.454093 0.999374 0.617393 O\n0.409416 0.324642 0.154943 O\n0.399647 0.601025 0.052651 O\n0.545907 0.999374 0.882607 O\n0.481237 0.259126 0.448646 O\n0.518763 0.740874 0.551354 O\n0.454093 0.000626 0.117393 O\n0.600353 0.398975 0.947349 O\n0.590584 0.675358 0.845057 O\n0.545907 0.000626 0.382607 O\n0.596089 0.766619 0.677477 O\n0.597158 0.327246 0.708468 O\n0.518763 0.259126 0.051354 O\n0.614324 0.386233 0.564495 O\n0.600353 0.601025 0.447349 O\n0.590584 0.324642 0.345057 O\n0.672779 0.313538 0.835084 O\n0.596089 0.233381 0.177477 O\n0.726038 0.727423 0.968288 O\n0.597158 0.672754 0.208468 O\n0.675796 0.053243 0.558284 O\n0.614324 0.613767 0.064495 O\n0.731198 0.070141 0.758031 O\n0.672779 0.686462 0.335084 O\n0.726038 0.272577 0.468288 O\n0.812172 0.356850 0.961816 O\n0.675796 0.946757 0.058284 O\n0.806910 0.639416 0.857920 O\n0.786423 0.402985 0.738022 O\n0.731198 0.929859 0.258030 O\n0.805009 0.332274 0.591896 O\n0.793776 0.765719 0.620738 O\n0.861284 0.042081 0.914222 O\n0.812172 0.643150 0.461816 O\n0.806910 0.360584 0.357920 O\n0.786423 0.597015 0.238022 O\n0.884991 0.755350 0.743224 O\n0.805009 0.667726 0.091896 O\n0.928407 0.318071 0.859856 O\n0.793776 0.234281 0.120738 O\n0.861284 0.957919 0.414222 O\n0.936536 0.006844 0.671986 O\n0.000040 0.270584 0.984478 O\n0.884991 0.244650 0.243224 O\n0.928407 0.681929 0.359856 O\n0.983174 0.676591 0.635795 O\n0.936536 0.993156 0.171986 O\n0.000040 0.729416 0.484478 O\n0.983174 0.323409 0.135795 O\n",
"nsites": 160,
"nelements": 4,
"elements": [
"Li",
"Fe",
"P",
"O"
],
"chemical_system": "Fe-Li-O-P",
"density": 2.72049319523576,
"density_atomic": 0.0905301570937426,
"volume": 1767.3668657652106,
"volume_molar": 6.652082525123827,
"formula_full": "Li40 Fe10 P20 O90",
"formula_reduced": "Li4FeP2O9",
"formula_anonymous": "AB2C4D9",
"energy": -1104.14674409,
"energy_per_atom": -6.900917150562501,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1019.75674409,
"band_gap": 0.0337999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 39.9944689,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:08.629000Z",
"spacegroup": 13
},
{
"id": "mp-699496",
"created_at": "2022-09-04T14:39:28.429726Z",
"structure_string": "K8 Cd12 H40 S16 O84\n1.0\n10.080367 0.000000 0.000000\n0.000000 10.218073 0.000000\n0.000000 3.054336 20.499313\nK Cd H S O\n8 12 40 16 84\ndirect\n0.509591 0.223792 0.749814 K\n0.009591 0.276208 0.250186 K\n0.490409 0.776208 0.250186 K\n0.990409 0.723792 0.749814 K\n0.735505 0.636483 0.613505 K\n0.235505 0.863517 0.386495 K\n0.264495 0.363517 0.386495 K\n0.764495 0.136483 0.613505 K\n0.878068 0.082519 0.829584 Cd\n0.378068 0.417481 0.170416 Cd\n0.121932 0.917481 0.170416 Cd\n0.621932 0.582519 0.829584 Cd\n0.174041 0.296026 0.827133 Cd\n0.674041 0.203974 0.172867 Cd\n0.825959 0.703974 0.172867 Cd\n0.325959 0.796026 0.827133 Cd\n0.304331 0.621241 0.564353 Cd\n0.804331 0.878759 0.435647 Cd\n0.695669 0.378759 0.435647 Cd\n0.195669 0.121241 0.564353 Cd\n0.999396 0.210899 0.920362 H\n0.499396 0.289101 0.079638 H\n0.000604 0.789101 0.079638 H\n0.500604 0.710899 0.920362 H\n0.077351 0.023282 0.945322 H\n0.577351 0.476718 0.054678 H\n0.922649 0.976718 0.054678 H\n0.422649 0.523282 0.945322 H\n0.177880 0.329789 0.639364 H\n0.677880 0.170211 0.360636 H\n0.822120 0.670211 0.360636 H\n0.322120 0.829789 0.639364 H\n0.810120 0.722882 0.893664 H\n0.310120 0.777118 0.106336 H\n0.189880 0.277118 0.106336 H\n0.689880 0.222882 0.893664 H\n0.720968 0.916372 0.074216 H\n0.220968 0.583628 0.925784 H\n0.279032 0.083628 0.925784 H\n0.779032 0.416372 0.074216 H\n0.659259 0.080402 0.931146 H\n0.159259 0.419598 0.068854 H\n0.340741 0.919598 0.068854 H\n0.840741 0.580402 0.931146 H\n0.898913 0.394856 0.945924 H\n0.398913 0.105144 0.054076 H\n0.101087 0.605144 0.054076 H\n0.601087 0.894856 0.945924 H\n0.160298 0.540846 0.925484 H\n0.660298 0.959154 0.074516 H\n0.839702 0.459154 0.074516 H\n0.339702 0.040846 0.925484 H\n0.026809 0.663402 0.339898 H\n0.526809 0.836598 0.660102 H\n0.973191 0.336598 0.660102 H\n0.473191 0.163402 0.339898 H\n0.158023 0.505175 0.501805 H\n0.658023 0.994825 0.498195 H\n0.841977 0.494825 0.498195 H\n0.341977 0.005175 0.501805 H\n0.328377 0.546902 0.733085 S\n0.828377 0.953098 0.266915 S\n0.671623 0.453098 0.266915 S\n0.171623 0.046902 0.733085 S\n0.666755 0.895352 0.746610 S\n0.166755 0.604648 0.253390 S\n0.333245 0.104648 0.253390 S\n0.833245 0.395352 0.746610 S\n0.472285 0.329712 0.927002 S\n0.972285 0.170288 0.072998 S\n0.527715 0.670288 0.072998 S\n0.027715 0.829712 0.927002 S\n0.458961 0.303765 0.564802 S\n0.958961 0.196235 0.435198 S\n0.541039 0.696235 0.435198 S\n0.041039 0.803765 0.564802 S\n0.287940 0.406736 0.735495 O\n0.787940 0.093264 0.264505 O\n0.712060 0.593264 0.264505 O\n0.212060 0.906736 0.735495 O\n0.259611 0.604712 0.787427 O\n0.759611 0.895288 0.212573 O\n0.740389 0.395288 0.212573 O\n0.240389 0.104712 0.787427 O\n0.474177 0.557974 0.741021 O\n0.974177 0.942026 0.258979 O\n0.525823 0.442026 0.258979 O\n0.025823 0.057974 0.741021 O\n0.282681 0.626206 0.671193 O\n0.782681 0.873794 0.328807 O\n0.717319 0.373794 0.328807 O\n0.217319 0.126206 0.671193 O\n0.718017 0.030367 0.752810 O\n0.218017 0.469633 0.247190 O\n0.281983 0.969633 0.247190 O\n0.781983 0.530367 0.752810 O\n0.519487 0.903483 0.733939 O\n0.019487 0.596517 0.266061 O\n0.480513 0.096517 0.266061 O\n0.980513 0.403483 0.733939 O\n0.730893 0.847386 0.690210 O\n0.230893 0.652614 0.309790 O\n0.269107 0.152614 0.309790 O\n0.769107 0.347386 0.690210 O\n0.692203 0.804461 0.807738 O\n0.192203 0.695539 0.192262 O\n0.307797 0.195539 0.192262 O\n0.807797 0.304461 0.807738 O\n0.491276 0.207768 0.971164 O\n0.991276 0.292232 0.028836 O\n0.508724 0.792232 0.028836 O\n0.008724 0.707768 0.971164 O\n0.408671 0.429025 0.969356 O\n0.908671 0.070975 0.030644 O\n0.591329 0.570975 0.030644 O\n0.091329 0.929025 0.969356 O\n0.383633 0.321348 0.870770 O\n0.883633 0.178652 0.129230 O\n0.616367 0.678652 0.129230 O\n0.116367 0.821348 0.870770 O\n0.601851 0.388042 0.901803 O\n0.101851 0.111958 0.098197 O\n0.398149 0.611958 0.098197 O\n0.898149 0.888042 0.901803 O\n0.401863 0.419448 0.592155 O\n0.901863 0.080552 0.407845 O\n0.598137 0.580552 0.407845 O\n0.098137 0.919448 0.592155 O\n0.360114 0.259182 0.516915 O\n0.860114 0.240818 0.483085 O\n0.639886 0.740818 0.483085 O\n0.139886 0.759182 0.516915 O\n0.586168 0.345224 0.529571 O\n0.086168 0.154776 0.470429 O\n0.413832 0.654776 0.470429 O\n0.913832 0.845224 0.529571 O\n0.487443 0.194841 0.617731 O\n0.987443 0.305159 0.382269 O\n0.512557 0.805159 0.382269 O\n0.012557 0.694841 0.617731 O\n0.045754 0.156481 0.892336 O\n0.545754 0.343519 0.107664 O\n0.954246 0.843519 0.107664 O\n0.454246 0.656481 0.892336 O\n0.494100 0.208347 0.378165 O\n0.994100 0.291653 0.621835 O\n0.505900 0.791653 0.621835 O\n0.005900 0.708347 0.378165 O\n0.695878 0.127473 0.890494 O\n0.195878 0.372527 0.109506 O\n0.304122 0.872527 0.109506 O\n0.804122 0.627473 0.890494 O\n0.074551 0.491585 0.829622 O\n0.574551 0.008415 0.170378 O\n0.925449 0.508415 0.170378 O\n0.425449 0.991585 0.829622 O\n0.121454 0.351551 0.600048 O\n0.621454 0.148449 0.399952 O\n0.878546 0.648449 0.399952 O\n0.378546 0.851551 0.600048 O\n",
"nsites": 160,
"nelements": 5,
"elements": [
"K",
"Cd",
"H",
"S",
"O"
],
"chemical_system": "Cd-H-K-O-S",
"density": 2.7989526897816828,
"density_atomic": 0.07577663766968519,
"volume": 2111.4687180691412,
"volume_molar": 7.947226144093203,
"formula_full": "K8 Cd12 H40 S16 O84",
"formula_reduced": "K2Cd3H10S4O21",
"formula_anonymous": "A2B3C4D10E21",
"energy": -837.6526233,
"energy_per_atom": -5.235328895625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -779.9446233000001,
"band_gap": 0.074,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 0.0531113,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:38.650000Z",
"spacegroup": 14
},
{
"id": "mp-698362",
"created_at": "2022-09-04T14:44:19.247320Z",
"structure_string": "H88 Ir4 C12 N24 O32\n1.0\n9.705013 0.000000 0.000000\n0.000000 10.426053 0.000000\n0.000000 0.000000 13.472595\nH Ir C N O\n88 4 12 24 32\ndirect\n0.647052 0.006902 0.833350 H\n0.352948 0.993098 0.833350 H\n0.147052 0.493098 0.666650 H\n0.852948 0.506902 0.666650 H\n0.352948 0.993098 0.166650 H\n0.647052 0.006902 0.166650 H\n0.852948 0.506902 0.333350 H\n0.147052 0.493098 0.333350 H\n0.597033 0.854261 0.851006 H\n0.402967 0.145739 0.851006 H\n0.097033 0.645739 0.648994 H\n0.902967 0.354261 0.648994 H\n0.402967 0.145739 0.148994 H\n0.597033 0.854261 0.148994 H\n0.902967 0.354261 0.351006 H\n0.097033 0.645739 0.351006 H\n0.728432 0.914077 0.915441 H\n0.271568 0.085923 0.915441 H\n0.228432 0.585923 0.584559 H\n0.771568 0.414077 0.584559 H\n0.271568 0.085923 0.084559 H\n0.728432 0.914077 0.084559 H\n0.771568 0.414077 0.415441 H\n0.228432 0.585923 0.415441 H\n0.550857 0.239106 0.939391 H\n0.449143 0.760894 0.939391 H\n0.050857 0.260894 0.560609 H\n0.949143 0.739106 0.560609 H\n0.449143 0.760894 0.060609 H\n0.550857 0.239106 0.060609 H\n0.949143 0.739106 0.439391 H\n0.050857 0.260894 0.439391 H\n0.688216 0.181058 0.000000 H\n0.311784 0.818942 0.000000 H\n0.188216 0.318942 0.500000 H\n0.811784 0.681058 0.500000 H\n0.018966 0.351508 0.840194 H\n0.981034 0.648492 0.840194 H\n0.518966 0.148492 0.659806 H\n0.481034 0.851508 0.659806 H\n0.981034 0.648492 0.159806 H\n0.018966 0.351508 0.159806 H\n0.481034 0.851508 0.340194 H\n0.518966 0.148492 0.340194 H\n0.915722 0.278410 0.922081 H\n0.084278 0.721590 0.922081 H\n0.415722 0.221590 0.577919 H\n0.584278 0.778410 0.577919 H\n0.084278 0.721590 0.077919 H\n0.915722 0.278410 0.077919 H\n0.584278 0.778410 0.422081 H\n0.415722 0.221590 0.422081 H\n0.853308 0.395751 0.852775 H\n0.146692 0.604249 0.852775 H\n0.353308 0.104249 0.647225 H\n0.646692 0.895751 0.647225 H\n0.146692 0.604249 0.147225 H\n0.853308 0.395751 0.147225 H\n0.646692 0.895751 0.352775 H\n0.353308 0.104249 0.352775 H\n0.746827 0.571496 0.938777 H\n0.253173 0.428504 0.938777 H\n0.246827 0.928504 0.561223 H\n0.753173 0.071496 0.561223 H\n0.253173 0.428504 0.061223 H\n0.746827 0.571496 0.061223 H\n0.753173 0.071496 0.438777 H\n0.246827 0.928504 0.438777 H\n0.824004 0.690595 0.000000 H\n0.175996 0.309405 0.000000 H\n0.324004 0.809405 0.500000 H\n0.675996 0.190595 0.500000 H\n0.767465 0.149011 0.730074 H\n0.232535 0.850989 0.730074 H\n0.267465 0.350989 0.769926 H\n0.732535 0.649011 0.769926 H\n0.232535 0.850989 0.269926 H\n0.767465 0.149011 0.269926 H\n0.732535 0.649011 0.230074 H\n0.267465 0.350989 0.230074 H\n0.660961 0.241720 0.784499 H\n0.339039 0.758281 0.784499 H\n0.160961 0.258281 0.715501 H\n0.839039 0.741719 0.715501 H\n0.339039 0.758281 0.215501 H\n0.660961 0.241720 0.215501 H\n0.839039 0.741719 0.284499 H\n0.160961 0.258281 0.284499 H\n0.500000 0.000000 0.000000 Ir\n0.000000 0.500000 0.500000 Ir\n0.000000 0.500000 0.000000 Ir\n0.500000 0.000000 0.500000 Ir\n0.998359 0.075377 0.000000 C\n0.001641 0.924623 0.000000 C\n0.498359 0.424623 0.500000 C\n0.501641 0.575377 0.500000 C\n0.523324 0.428078 0.827169 C\n0.476676 0.571921 0.827169 C\n0.023324 0.071922 0.672831 C\n0.976676 0.928079 0.672831 C\n0.476676 0.571921 0.172831 C\n0.523324 0.428078 0.172831 C\n0.976676 0.928079 0.327169 C\n0.023324 0.071922 0.327169 C\n0.632899 0.935625 0.886071 N\n0.367101 0.064375 0.886071 N\n0.132899 0.564375 0.613929 N\n0.867101 0.435625 0.613929 N\n0.367101 0.064375 0.113929 N\n0.632899 0.935625 0.113929 N\n0.867101 0.435625 0.386071 N\n0.132899 0.564375 0.386071 N\n0.582361 0.186546 0.000000 N\n0.417639 0.813454 0.000000 N\n0.082361 0.313454 0.500000 N\n0.917639 0.686546 0.500000 N\n0.939781 0.366341 0.890479 N\n0.060219 0.633659 0.890479 N\n0.439781 0.133659 0.609521 N\n0.560219 0.866341 0.609521 N\n0.060219 0.633659 0.109521 N\n0.939781 0.366341 0.109521 N\n0.560219 0.866341 0.390479 N\n0.439781 0.133659 0.390479 N\n0.806186 0.592415 0.000000 N\n0.193814 0.407585 0.000000 N\n0.306186 0.907585 0.500000 N\n0.693814 0.092415 0.500000 N\n0.880502 0.128260 0.000000 O\n0.119498 0.871740 0.000000 O\n0.380502 0.371740 0.500000 O\n0.619498 0.628260 0.500000 O\n0.112818 0.134227 0.000000 O\n0.887182 0.865773 0.000000 O\n0.612818 0.365773 0.500000 O\n0.387182 0.634227 0.500000 O\n0.652129 0.405803 0.824727 O\n0.347871 0.594197 0.824727 O\n0.152129 0.094197 0.675273 O\n0.847871 0.905803 0.675273 O\n0.347871 0.594197 0.175273 O\n0.652129 0.405803 0.175273 O\n0.847871 0.905803 0.324727 O\n0.152129 0.094197 0.324727 O\n0.430466 0.342456 0.832405 O\n0.569534 0.657544 0.832405 O\n0.930466 0.157544 0.667595 O\n0.069534 0.842456 0.667595 O\n0.569534 0.657544 0.167595 O\n0.430466 0.342456 0.167595 O\n0.069534 0.842456 0.332405 O\n0.930466 0.157544 0.332405 O\n0.672130 0.153786 0.756920 O\n0.327870 0.846214 0.756920 O\n0.172130 0.346214 0.743080 O\n0.827870 0.653786 0.743080 O\n0.327870 0.846214 0.243080 O\n0.672130 0.153786 0.243080 O\n0.827870 0.653786 0.256920 O\n0.172130 0.346214 0.256920 O\n",
"nsites": 160,
"nelements": 5,
"elements": [
"H",
"Ir",
"C",
"N",
"O"
],
"chemical_system": "C-H-Ir-N-O",
"density": 2.253280141286036,
"density_atomic": 0.11736880376967801,
"volume": 1363.2242543255406,
"volume_molar": 5.130955216871528,
"formula_full": "H88 Ir4 C12 N24 O32",
"formula_reduced": "H22IrC3(N3O4)2",
"formula_anonymous": "AB3C6D8E22",
"energy": -944.7909026,
"energy_per_atom": -5.9049431412499995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -914.1429026,
"band_gap": 2.7618,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.000229,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:28.696000Z",
"spacegroup": 58
},
{
"id": "mp-680724",
"created_at": "2022-09-04T14:46:55.371554Z",
"structure_string": "Lu16 B48 O96\n1.0\n7.379372 0.000000 0.000000\n0.000000 12.182308 0.000000\n0.000000 0.000000 15.849992\nLu B O\n16 48 96\ndirect\n0.250000 0.911322 0.548729 Lu\n0.750000 0.411322 0.951271 Lu\n0.750000 0.063316 0.826532 Lu\n0.250000 0.510367 0.378978 Lu\n0.750000 0.088678 0.451271 Lu\n0.250000 0.588678 0.048729 Lu\n0.250000 0.236675 0.371671 Lu\n0.750000 0.489633 0.621022 Lu\n0.750000 0.763325 0.628329 Lu\n0.250000 0.989633 0.878978 Lu\n0.250000 0.563316 0.673468 Lu\n0.750000 0.736675 0.128329 Lu\n0.250000 0.936684 0.173468 Lu\n0.250000 0.263325 0.871671 Lu\n0.750000 0.436684 0.326532 Lu\n0.750000 0.010367 0.121022 Lu\n0.576239 0.642153 0.390259 B\n0.570126 0.815686 0.281969 B\n0.423761 0.142153 0.109741 B\n0.929874 0.815686 0.281969 B\n0.421099 0.516140 0.848905 B\n0.076239 0.357847 0.609741 B\n0.426556 0.154030 0.555599 B\n0.926556 0.654030 0.944401 B\n0.070126 0.315686 0.218031 B\n0.941043 0.175516 0.966806 B\n0.078901 0.983860 0.348905 B\n0.070126 0.184314 0.718031 B\n0.921099 0.016140 0.651095 B\n0.431514 0.871585 0.741028 B\n0.926556 0.845970 0.444401 B\n0.578901 0.016140 0.651095 B\n0.429874 0.315686 0.218031 B\n0.423761 0.357847 0.609741 B\n0.426556 0.345970 0.055599 B\n0.923761 0.642153 0.390259 B\n0.568486 0.128415 0.258972 B\n0.558957 0.324484 0.466806 B\n0.421099 0.983860 0.348905 B\n0.073444 0.154030 0.555599 B\n0.573444 0.845970 0.444401 B\n0.573444 0.654030 0.944401 B\n0.078901 0.516140 0.848905 B\n0.068486 0.628415 0.241028 B\n0.058957 0.675516 0.533194 B\n0.921099 0.483860 0.151095 B\n0.441043 0.675516 0.533194 B\n0.429874 0.184314 0.718031 B\n0.431514 0.628415 0.241028 B\n0.441043 0.824484 0.033194 B\n0.931514 0.371585 0.758972 B\n0.578901 0.483860 0.151095 B\n0.073444 0.345970 0.055599 B\n0.576239 0.857847 0.890259 B\n0.068486 0.871585 0.741028 B\n0.941043 0.324484 0.466806 B\n0.929874 0.684314 0.781969 B\n0.076239 0.142153 0.109741 B\n0.570126 0.684314 0.781969 B\n0.558957 0.175516 0.966806 B\n0.931514 0.128415 0.258972 B\n0.923761 0.857847 0.890259 B\n0.568486 0.371585 0.758972 B\n0.058957 0.824484 0.033194 B\n0.045159 0.380828 0.402718 O\n0.926089 0.765388 0.371161 O\n0.454841 0.380828 0.402718 O\n0.476018 0.269607 0.778087 O\n0.526247 0.789138 0.523849 O\n0.932668 0.121185 0.048425 O\n0.062798 0.569353 0.932465 O\n0.567332 0.121185 0.048425 O\n0.426089 0.265388 0.128839 O\n0.473753 0.210862 0.476151 O\n0.535145 0.575789 0.313938 O\n0.250000 0.455210 0.843148 O\n0.067332 0.621185 0.451575 O\n0.431308 0.600376 0.781854 O\n0.250000 0.396608 0.577702 O\n0.523982 0.730393 0.221913 O\n0.023982 0.269607 0.778087 O\n0.973753 0.710862 0.023849 O\n0.931308 0.100376 0.718146 O\n0.035145 0.075789 0.186062 O\n0.073911 0.234612 0.628839 O\n0.976018 0.769607 0.721913 O\n0.432668 0.621185 0.451575 O\n0.562798 0.430647 0.067535 O\n0.068692 0.600376 0.781854 O\n0.750000 0.900772 0.452065 O\n0.062798 0.930647 0.432465 O\n0.473753 0.289138 0.976151 O\n0.750000 0.360480 0.723913 O\n0.426089 0.234612 0.628839 O\n0.045159 0.119172 0.902718 O\n0.750000 0.640529 0.754374 O\n0.523982 0.769607 0.721913 O\n0.573911 0.734612 0.871161 O\n0.250000 0.044790 0.343148 O\n0.954841 0.619172 0.597282 O\n0.937202 0.069353 0.567535 O\n0.932668 0.378815 0.548425 O\n0.568147 0.064136 0.337661 O\n0.250000 0.103392 0.077702 O\n0.068147 0.564136 0.162339 O\n0.568692 0.399624 0.218146 O\n0.035145 0.424211 0.686062 O\n0.026247 0.210862 0.476151 O\n0.250000 0.099228 0.547935 O\n0.931853 0.064136 0.337661 O\n0.964855 0.924211 0.813938 O\n0.068692 0.899624 0.281854 O\n0.454841 0.119172 0.902718 O\n0.954841 0.880828 0.097282 O\n0.562798 0.069353 0.567535 O\n0.750000 0.305031 0.431797 O\n0.431853 0.935864 0.662339 O\n0.068147 0.935864 0.662339 O\n0.976018 0.730393 0.221913 O\n0.026247 0.289138 0.976151 O\n0.931853 0.435864 0.837661 O\n0.250000 0.639520 0.276087 O\n0.750000 0.139520 0.223913 O\n0.931308 0.399624 0.218146 O\n0.545159 0.619172 0.597282 O\n0.250000 0.694969 0.568203 O\n0.568147 0.435864 0.837661 O\n0.964855 0.575789 0.313938 O\n0.750000 0.544790 0.156852 O\n0.250000 0.140529 0.745626 O\n0.750000 0.603392 0.422298 O\n0.535145 0.924211 0.813938 O\n0.464855 0.424211 0.686062 O\n0.437202 0.930647 0.432465 O\n0.250000 0.400772 0.047935 O\n0.568692 0.100376 0.718146 O\n0.023982 0.230393 0.278087 O\n0.476018 0.230393 0.278087 O\n0.926089 0.734612 0.871161 O\n0.750000 0.859471 0.254374 O\n0.437202 0.569353 0.932465 O\n0.567332 0.378815 0.548425 O\n0.250000 0.805031 0.068203 O\n0.431853 0.564136 0.162339 O\n0.432668 0.878815 0.951575 O\n0.526247 0.710862 0.023849 O\n0.573911 0.765388 0.371161 O\n0.750000 0.194969 0.931797 O\n0.750000 0.599228 0.952065 O\n0.545159 0.880828 0.097282 O\n0.073911 0.265388 0.128839 O\n0.067332 0.878815 0.951575 O\n0.750000 0.955210 0.656852 O\n0.937202 0.430647 0.067535 O\n0.250000 0.359471 0.245626 O\n0.750000 0.896608 0.922298 O\n0.464855 0.075789 0.186062 O\n0.973753 0.789138 0.523849 O\n0.250000 0.860480 0.776087 O\n0.431308 0.899624 0.281854 O\n",
"nsites": 160,
"nelements": 3,
"elements": [
"Lu",
"B",
"O"
],
"chemical_system": "B-Lu-O",
"density": 5.657199269836704,
"density_atomic": 0.11229022599509812,
"volume": 1424.8791342443694,
"volume_molar": 5.363014195254081,
"formula_full": "Lu16 B48 O96",
"formula_reduced": "Lu(BO2)3",
"formula_anonymous": "AB3C6",
"energy": -1379.97712662,
"energy_per_atom": -8.624857041375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1314.0251266199998,
"band_gap": 5.7476,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0095322,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:46.756000Z",
"spacegroup": 62
},
{
"id": "mp-707833",
"created_at": "2022-09-04T14:47:11.626192Z",
"structure_string": "H4 Ru24 C64 N4 O64\n1.0\n10.355049 0.000000 0.000000\n0.000000 15.484178 0.000000\n0.000000 2.418189 16.272299\nH Ru C N O\n4 24 64 4 64\ndirect\n0.300861 0.221285 0.640392 H\n0.199139 0.721285 0.140392 H\n0.699139 0.778715 0.359608 H\n0.800861 0.278715 0.859608 H\n0.300976 0.136844 0.574305 Ru\n0.199024 0.636844 0.074305 Ru\n0.699024 0.863156 0.425695 Ru\n0.800976 0.363156 0.925695 Ru\n0.473390 0.286104 0.505849 Ru\n0.026610 0.786104 0.005849 Ru\n0.526610 0.713896 0.494151 Ru\n0.973390 0.213896 0.994151 Ru\n0.228927 0.321084 0.588220 Ru\n0.271073 0.821084 0.088220 Ru\n0.771073 0.678916 0.411780 Ru\n0.728927 0.178916 0.911780 Ru\n0.330498 0.189200 0.389759 Ru\n0.169502 0.689200 0.889759 Ru\n0.669502 0.810800 0.610241 Ru\n0.830498 0.310800 0.110241 Ru\n0.088613 0.220661 0.479022 Ru\n0.411387 0.720661 0.979022 Ru\n0.911387 0.779339 0.520978 Ru\n0.588613 0.279339 0.020978 Ru\n0.271869 0.364368 0.405499 Ru\n0.228131 0.864368 0.905499 Ru\n0.728131 0.635632 0.594501 Ru\n0.771869 0.135632 0.094501 Ru\n0.282311 0.251226 0.489538 C\n0.217689 0.751226 0.989538 C\n0.717689 0.748774 0.510462 C\n0.782311 0.248774 0.010462 C\n0.191615 0.069886 0.656846 C\n0.308385 0.569886 0.156846 C\n0.808385 0.930114 0.343154 C\n0.691615 0.430114 0.843154 C\n0.315750 0.038432 0.514379 C\n0.184250 0.538432 0.014379 C\n0.684250 0.961568 0.485621 C\n0.815750 0.461568 0.985621 C\n0.465769 0.113184 0.627339 C\n0.034231 0.613184 0.127339 C\n0.534231 0.886816 0.372661 C\n0.965769 0.386816 0.872661 C\n0.624273 0.249789 0.456969 C\n0.875727 0.749789 0.956969 C\n0.375727 0.750211 0.543031 C\n0.124273 0.250211 0.043031 C\n0.580307 0.324033 0.587452 C\n0.919693 0.824033 0.087452 C\n0.419693 0.675967 0.412548 C\n0.080307 0.175967 0.912548 C\n0.460627 0.402620 0.430054 C\n0.039373 0.902620 0.930054 C\n0.539373 0.597380 0.569946 C\n0.960627 0.097380 0.069946 C\n0.077759 0.309309 0.657205 C\n0.422241 0.809309 0.157205 C\n0.922241 0.690691 0.342795 C\n0.577759 0.190691 0.842795 C\n0.182262 0.439135 0.542130 C\n0.317738 0.939135 0.042130 C\n0.817738 0.560865 0.457870 C\n0.682262 0.060865 0.957870 C\n0.334739 0.364535 0.670133 C\n0.165261 0.864535 0.170133 C\n0.665261 0.635465 0.329867 C\n0.834739 0.135465 0.829867 C\n0.241473 0.131158 0.313180 C\n0.258527 0.631158 0.813180 C\n0.758527 0.868842 0.686820 C\n0.741473 0.368842 0.186820 C\n0.482923 0.142717 0.350781 C\n0.017077 0.642717 0.850781 C\n0.517077 0.857283 0.649219 C\n0.982923 0.357283 0.149219 C\n0.336666 0.303250 0.309103 C\n0.163334 0.803250 0.809103 C\n0.663334 0.696750 0.690897 C\n0.836666 0.196750 0.190897 C\n0.036911 0.120024 0.434229 C\n0.463089 0.620024 0.934229 C\n0.963089 0.879976 0.565771 C\n0.536911 0.379976 0.065771 C\n0.949362 0.198250 0.555371 C\n0.550638 0.698250 0.055371 C\n0.050638 0.801750 0.444629 C\n0.449362 0.301750 0.944629 C\n0.997849 0.304453 0.402172 C\n0.502151 0.804453 0.902172 C\n0.002151 0.695547 0.597828 C\n0.497849 0.195547 0.097828 C\n0.198598 0.459959 0.350190 N\n0.301402 0.959959 0.850190 N\n0.801402 0.540041 0.649810 N\n0.698598 0.040041 0.149810 N\n0.127550 0.032070 0.707410 O\n0.372450 0.532070 0.207410 O\n0.872450 0.967930 0.292590 O\n0.627550 0.467930 0.792590 O\n0.325644 0.970679 0.492102 O\n0.174356 0.470679 0.992102 O\n0.674356 0.029321 0.507898 O\n0.825644 0.529321 0.007898 O\n0.558978 0.091351 0.663648 O\n0.941022 0.591351 0.163648 O\n0.441022 0.908649 0.336352 O\n0.058978 0.408649 0.836352 O\n0.719793 0.230021 0.427336 O\n0.780207 0.730021 0.927336 O\n0.280207 0.769979 0.572664 O\n0.219793 0.269979 0.072664 O\n0.648082 0.345512 0.637060 O\n0.851918 0.845512 0.137060 O\n0.351918 0.654488 0.362940 O\n0.148082 0.154488 0.862940 O\n0.524520 0.465140 0.408561 O\n0.975480 0.965140 0.908561 O\n0.475480 0.534860 0.591439 O\n0.024520 0.034860 0.091439 O\n0.990002 0.304486 0.701203 O\n0.509998 0.804486 0.201203 O\n0.009998 0.695514 0.298797 O\n0.490002 0.195514 0.798797 O\n0.150882 0.512033 0.528187 O\n0.349118 0.012033 0.028187 O\n0.849118 0.487967 0.471813 O\n0.650882 0.987967 0.971813 O\n0.390955 0.388506 0.723131 O\n0.109045 0.888506 0.223131 O\n0.609045 0.611494 0.276869 O\n0.890955 0.111494 0.776869 O\n0.188134 0.098596 0.263608 O\n0.311866 0.598596 0.763608 O\n0.811866 0.901404 0.736392 O\n0.688134 0.401404 0.236392 O\n0.574012 0.112341 0.324646 O\n0.925988 0.612341 0.824646 O\n0.425988 0.887659 0.675354 O\n0.074012 0.387659 0.175354 O\n0.363709 0.326390 0.239436 O\n0.136291 0.826390 0.739436 O\n0.636291 0.673610 0.760564 O\n0.863709 0.173610 0.260564 O\n0.998168 0.056427 0.413385 O\n0.501832 0.556427 0.913385 O\n0.001832 0.943573 0.586615 O\n0.498168 0.443573 0.086615 O\n0.861233 0.181021 0.598097 O\n0.638767 0.681021 0.098097 O\n0.138767 0.818979 0.401903 O\n0.361233 0.318979 0.901903 O\n0.933158 0.348851 0.355872 O\n0.566842 0.848851 0.855872 O\n0.066842 0.651149 0.644128 O\n0.433158 0.151149 0.144128 O\n0.128949 0.516784 0.322408 O\n0.371051 0.016784 0.822408 O\n0.871051 0.483216 0.677592 O\n0.628949 0.983216 0.177592 O\n",
"nsites": 160,
"nelements": 5,
"elements": [
"H",
"Ru",
"C",
"N",
"O"
],
"chemical_system": "C-H-N-O-Ru",
"density": 2.722950379080998,
"density_atomic": 0.061324039325298785,
"volume": 2609.0910148835087,
"volume_molar": 9.82019584204984,
"formula_full": "H4 Ru24 C64 N4 O64",
"formula_reduced": "HRu6C16NO16",
"formula_anonymous": "ABC6D16E16",
"energy": -1311.11190604,
"energy_per_atom": -8.19444941275,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1265.69990604,
"band_gap": 2.0175,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0040939,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:01.924000Z",
"spacegroup": 14
},
{
"id": "mp-1247687",
"created_at": "2022-09-04T14:40:21.269830Z",
"structure_string": "Sr4 Ca28 Ti8 Mn24 O96\n1.0\n10.878923 0.000669 -0.001063\n0.000937 15.249154 -0.001403\n-0.001048 -0.000987 10.745165\nSr Ca Ti Mn O\n4 28 8 24 96\ndirect\n0.011405 0.124637 0.498268 Sr\n0.485948 0.376561 0.002358 Sr\n0.235183 0.377549 0.247140 Sr\n0.268109 0.124370 0.253307 Sr\n0.017251 0.124636 0.995589 Ca\n0.023136 0.625193 0.496490 Ca\n0.022967 0.625249 0.996805 Ca\n0.523612 0.124709 0.495499 Ca\n0.524452 0.124937 0.995302 Ca\n0.523258 0.625278 0.495205 Ca\n0.523010 0.625177 0.995663 Ca\n0.480335 0.376561 0.505504 Ca\n0.479187 0.873487 0.005077 Ca\n0.479545 0.873283 0.504772 Ca\n0.976902 0.377065 0.004264 Ca\n0.975999 0.376969 0.504270 Ca\n0.976220 0.872823 0.004435 Ca\n0.976657 0.873019 0.503847 Ca\n0.228573 0.377946 0.744405 Ca\n0.228977 0.872108 0.246016 Ca\n0.228743 0.871977 0.745567 Ca\n0.728655 0.374856 0.246753 Ca\n0.727092 0.374882 0.745150 Ca\n0.727210 0.875070 0.245682 Ca\n0.726758 0.875106 0.745296 Ca\n0.275191 0.124470 0.755259 Ca\n0.273376 0.625375 0.252841 Ca\n0.273531 0.625519 0.753331 Ca\n0.766184 0.124778 0.253588 Ca\n0.768235 0.125035 0.755516 Ca\n0.772628 0.625188 0.254400 Ca\n0.772909 0.624937 0.754792 Ca\n0.996631 0.997032 0.249534 Ti\n0.998444 0.997960 0.752298 Ti\n0.251213 0.997563 0.999133 Ti\n0.252154 0.997298 0.503168 Ti\n0.249795 0.250368 0.997939 Ti\n0.251518 0.251788 0.504573 Ti\n0.995467 0.252272 0.249963 Ti\n0.998086 0.251831 0.751804 Ti\n0.999313 0.502233 0.250759 Mn\n0.000171 0.501639 0.750727 Mn\n0.502679 0.998949 0.251870 Mn\n0.502160 0.999540 0.751977 Mn\n0.502665 0.502486 0.250748 Mn\n0.500550 0.501379 0.747867 Mn\n0.249759 0.502774 0.997061 Mn\n0.250664 0.502451 0.500911 Mn\n0.747914 0.998750 0.001311 Mn\n0.746321 0.998276 0.501329 Mn\n0.751965 0.501530 0.000923 Mn\n0.750085 0.500884 0.500955 Mn\n0.250543 0.748775 0.998567 Mn\n0.251000 0.748658 0.498960 Mn\n0.749501 0.249789 0.001958 Mn\n0.746267 0.251195 0.501565 Mn\n0.750078 0.749990 0.000123 Mn\n0.749871 0.749521 0.500677 Mn\n0.000212 0.748457 0.250670 Mn\n0.000293 0.748618 0.750923 Mn\n0.503991 0.248649 0.252110 Mn\n0.501689 0.249151 0.750044 Mn\n0.500880 0.750091 0.250309 Mn\n0.500549 0.749887 0.750074 Mn\n0.104898 0.266334 0.104110 O\n0.106196 0.269580 0.608169 O\n0.104985 0.770493 0.103379 O\n0.104822 0.770390 0.603588 O\n0.609142 0.266521 0.107427 O\n0.602833 0.269674 0.601283 O\n0.604486 0.770239 0.103202 O\n0.604363 0.770175 0.603428 O\n0.397963 0.234343 0.393735 O\n0.396653 0.230488 0.889921 O\n0.396367 0.728697 0.396493 O\n0.396460 0.728890 0.896353 O\n0.885370 0.236085 0.391309 O\n0.891612 0.232796 0.897590 O\n0.896152 0.728929 0.397576 O\n0.896271 0.728889 0.897387 O\n0.138678 0.237654 0.360409 O\n0.143880 0.232758 0.853273 O\n0.146654 0.728378 0.352860 O\n0.146527 0.728379 0.852515 O\n0.646434 0.229569 0.354335 O\n0.646167 0.230400 0.853245 O\n0.646211 0.729331 0.353243 O\n0.646014 0.729326 0.853003 O\n0.362554 0.262851 0.140654 O\n0.357799 0.267657 0.648228 O\n0.355153 0.770283 0.146108 O\n0.355263 0.770209 0.646416 O\n0.853262 0.269193 0.141369 O\n0.853412 0.268326 0.641967 O\n0.853957 0.770741 0.146739 O\n0.854130 0.770745 0.646970 O\n0.358411 0.487471 0.142160 O\n0.354921 0.481400 0.646647 O\n0.358890 0.980359 0.145150 O\n0.357849 0.980409 0.648099 O\n0.854511 0.479825 0.146470 O\n0.854127 0.479340 0.646974 O\n0.852348 0.980136 0.141802 O\n0.853444 0.981541 0.641855 O\n0.139819 0.011399 0.358938 O\n0.143918 0.016154 0.853851 O\n0.144814 0.522885 0.354936 O\n0.146120 0.522495 0.851693 O\n0.646462 0.019775 0.353047 O\n0.646945 0.020296 0.852323 O\n0.646239 0.521291 0.354446 O\n0.645037 0.519935 0.853980 O\n0.398747 0.016223 0.394641 O\n0.397925 0.018246 0.892970 O\n0.395706 0.520665 0.396087 O\n0.394555 0.522820 0.892991 O\n0.885849 0.013062 0.391162 O\n0.891462 0.016920 0.897663 O\n0.895444 0.521776 0.397795 O\n0.896186 0.521299 0.897381 O\n0.102404 0.482603 0.101786 O\n0.104151 0.480108 0.604353 O\n0.106255 0.981277 0.104890 O\n0.107056 0.979670 0.607535 O\n0.610472 0.484785 0.108891 O\n0.604684 0.481000 0.602223 O\n0.603241 0.978542 0.101946 O\n0.602565 0.979082 0.602370 O\n0.001455 0.379003 0.284556 O\n0.007492 0.378172 0.786725 O\n0.007854 0.870963 0.284766 O\n0.007711 0.871707 0.786888 O\n0.509914 0.375809 0.287578 O\n0.511446 0.375442 0.779510 O\n0.511776 0.874314 0.290474 O\n0.511429 0.874594 0.790658 O\n0.499064 0.123609 0.211846 O\n0.491345 0.124460 0.710184 O\n0.490496 0.626570 0.211300 O\n0.490128 0.625479 0.709331 O\n0.991363 0.124550 0.217573 O\n0.989729 0.124845 0.724808 O\n0.988469 0.625425 0.209964 O\n0.988834 0.625045 0.709778 O\n0.240367 0.124161 0.024606 O\n0.247237 0.124655 0.533295 O\n0.238733 0.626101 0.039200 O\n0.239943 0.625366 0.540574 O\n0.739725 0.124128 0.039921 O\n0.740467 0.124770 0.540258 O\n0.740260 0.625863 0.039092 O\n0.739271 0.625230 0.540062 O\n0.259744 0.378431 0.474650 O\n0.252707 0.378171 0.964668 O\n0.260053 0.871433 0.464178 O\n0.258698 0.872094 0.962753 O\n0.758651 0.376285 0.461702 O\n0.757930 0.375734 0.961442 O\n0.758959 0.873656 0.461097 O\n0.759831 0.874250 0.960029 O\n",
"nsites": 160,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Ti",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Sr-Ti",
"density": 4.3876339438663035,
"density_atomic": 0.08975843052259937,
"volume": 1782.5623628714768,
"volume_molar": 6.709275914181395,
"formula_full": "Sr4 Ca28 Ti8 Mn24 O96",
"formula_reduced": "SrCa7Ti2Mn6O24",
"formula_anonymous": "AB2C6D7E24",
"energy": -1260.77426014,
"energy_per_atom": -7.879839125875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1154.79026014,
"band_gap": 0.3421000000000003,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 72.0000027,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:55.274000Z",
"spacegroup": 1
},
{
"id": "mp-29654",
"created_at": "2022-09-04T14:40:24.391304Z",
"structure_string": "B72 H88\n1.0\n10.904469 0.000000 0.000000\n0.000000 11.156665 0.000000\n0.000000 0.000000 12.471880\nB H\n72 88\ndirect\n0.493673 0.927140 0.468840 B\n0.493673 0.572860 0.031160 B\n0.006327 0.427140 0.531160 B\n0.006327 0.072860 0.968840 B\n0.506327 0.072860 0.531160 B\n0.506327 0.427140 0.968840 B\n0.993673 0.572860 0.468840 B\n0.993673 0.927140 0.031160 B\n0.602463 0.935901 0.359124 B\n0.602463 0.564099 0.140876 B\n0.897537 0.435901 0.640876 B\n0.897537 0.064099 0.859124 B\n0.397537 0.064099 0.640876 B\n0.397537 0.435901 0.859124 B\n0.102463 0.564099 0.359124 B\n0.102463 0.935901 0.140876 B\n0.764873 0.997183 0.396331 B\n0.764873 0.502817 0.103669 B\n0.735127 0.497183 0.603669 B\n0.735127 0.002817 0.896331 B\n0.235127 0.002817 0.603669 B\n0.235127 0.497183 0.896331 B\n0.264873 0.502817 0.396331 B\n0.264873 0.997183 0.103669 B\n0.793497 0.045218 0.530871 B\n0.793497 0.454782 0.969129 B\n0.706503 0.545218 0.469129 B\n0.706503 0.954782 0.030871 B\n0.206503 0.954782 0.469129 B\n0.206503 0.545218 0.030871 B\n0.293497 0.454782 0.530871 B\n0.293497 0.045218 0.969129 B\n0.669146 0.140747 0.563712 B\n0.669146 0.359253 0.936288 B\n0.830854 0.640747 0.436288 B\n0.830854 0.859253 0.063712 B\n0.330854 0.859253 0.436288 B\n0.330854 0.640747 0.063712 B\n0.169146 0.359253 0.563712 B\n0.169146 0.140747 0.936288 B\n0.498707 0.056076 0.387284 B\n0.498707 0.443924 0.112716 B\n0.001293 0.556076 0.612716 B\n0.001293 0.943924 0.887284 B\n0.501293 0.943924 0.612716 B\n0.501293 0.556076 0.887284 B\n0.998707 0.443924 0.387284 B\n0.998707 0.056076 0.112716 B\n0.647885 0.085606 0.341682 B\n0.647885 0.414394 0.158318 B\n0.852115 0.585606 0.658318 B\n0.852115 0.914394 0.841682 B\n0.352115 0.914394 0.658318 B\n0.352115 0.585606 0.841682 B\n0.147885 0.414394 0.341682 B\n0.147885 0.085606 0.158318 B\n0.746799 0.150208 0.438775 B\n0.746799 0.349792 0.061225 B\n0.753201 0.650208 0.561225 B\n0.753201 0.849792 0.938775 B\n0.253201 0.849792 0.561225 B\n0.253201 0.650208 0.938775 B\n0.246799 0.349792 0.438775 B\n0.246799 0.150208 0.061225 B\n0.585019 0.173719 0.448025 B\n0.585019 0.326281 0.051975 B\n0.914981 0.673719 0.551975 B\n0.914981 0.826281 0.948025 B\n0.414981 0.826281 0.551975 B\n0.414981 0.673719 0.948025 B\n0.085019 0.326281 0.448025 B\n0.085019 0.173719 0.051975 B\n0.767289 0.937385 0.488265 H\n0.767289 0.562615 0.011735 H\n0.732711 0.437385 0.511735 H\n0.732711 0.062615 0.988265 H\n0.232711 0.062615 0.511735 H\n0.232711 0.437385 0.988265 H\n0.267289 0.562615 0.488265 H\n0.267289 0.937385 0.011735 H\n0.704264 0.035611 0.603123 H\n0.704264 0.464389 0.896877 H\n0.795736 0.535611 0.396877 H\n0.795736 0.964389 0.103123 H\n0.295736 0.964389 0.396877 H\n0.295736 0.535611 0.103123 H\n0.204264 0.464389 0.603123 H\n0.204264 0.035611 0.896877 H\n0.599487 0.868119 0.445443 H\n0.599487 0.631881 0.054557 H\n0.900513 0.368119 0.554557 H\n0.900513 0.131881 0.945443 H\n0.400513 0.131881 0.554557 H\n0.400513 0.368119 0.945443 H\n0.099487 0.631881 0.445443 H\n0.099487 0.868119 0.054557 H\n0.592911 0.869270 0.284854 H\n0.592911 0.630730 0.215146 H\n0.907089 0.369270 0.715146 H\n0.907089 0.130730 0.784854 H\n0.407089 0.130730 0.715146 H\n0.407089 0.369270 0.784854 H\n0.092910 0.630730 0.284854 H\n0.092910 0.869270 0.215146 H\n0.849140 0.959528 0.345570 H\n0.849140 0.540472 0.154430 H\n0.650860 0.459528 0.654430 H\n0.650860 0.040472 0.845570 H\n0.150860 0.040472 0.654430 H\n0.150860 0.459528 0.845570 H\n0.349140 0.540472 0.345570 H\n0.812127 0.230439 0.411681 H\n0.349140 0.959528 0.154430 H\n0.887960 0.464331 0.922058 H\n0.612040 0.535669 0.422058 H\n0.612040 0.964331 0.077942 H\n0.112040 0.964331 0.422058 H\n0.112040 0.535669 0.077942 H\n0.387960 0.464331 0.577942 H\n0.387960 0.035669 0.922058 H\n0.675344 0.208222 0.637684 H\n0.675344 0.291778 0.862316 H\n0.824656 0.708222 0.362316 H\n0.824656 0.791778 0.137684 H\n0.324656 0.791778 0.362316 H\n0.324656 0.708222 0.137684 H\n0.175344 0.291778 0.637684 H\n0.175344 0.208222 0.862316 H\n0.414417 0.083482 0.331699 H\n0.414417 0.416518 0.168301 H\n0.085583 0.583482 0.668301 H\n0.085583 0.916518 0.831699 H\n0.585583 0.916518 0.668301 H\n0.585583 0.583482 0.831699 H\n0.914417 0.416518 0.331699 H\n0.914417 0.083482 0.168301 H\n0.659981 0.114929 0.250210 H\n0.659981 0.385071 0.249790 H\n0.840019 0.614929 0.749790 H\n0.840019 0.885071 0.750210 H\n0.340019 0.885071 0.749790 H\n0.340019 0.614929 0.750210 H\n0.159981 0.385071 0.250210 H\n0.159981 0.114929 0.249790 H\n0.045235 0.273187 0.057943 H\n0.045235 0.226813 0.442057 H\n0.454765 0.773187 0.942057 H\n0.454765 0.726813 0.557943 H\n0.954765 0.726813 0.942057 H\n0.954765 0.773187 0.557943 H\n0.545235 0.226813 0.057943 H\n0.545235 0.273187 0.442057 H\n0.312127 0.230439 0.088319 H\n0.312127 0.269561 0.411681 H\n0.187873 0.730439 0.911681 H\n0.187873 0.769561 0.588319 H\n0.687873 0.769561 0.911681 H\n0.687873 0.730439 0.588319 H\n0.812127 0.269561 0.088319 H\n0.887960 0.035669 0.577942 H\n",
"nsites": 160,
"nelements": 2,
"elements": [
"B",
"H"
],
"chemical_system": "B-H",
"density": 0.9489488354674772,
"density_atomic": 0.10545062160412663,
"volume": 1517.2978363338416,
"volume_molar": 5.710863215778647,
"formula_full": "B72 H88",
"formula_reduced": "B9H11",
"formula_anonymous": "A9B11",
"energy": -809.71706496,
"energy_per_atom": -5.060731656,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -793.9650649600001,
"band_gap": 2.9118,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 4.3e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:47.160000Z",
"spacegroup": 56
},
{
"id": "mp-1247675",
"created_at": "2022-09-04T14:48:10.368372Z",
"structure_string": "Ca32 Mn28 Cr4 O96\n1.0\n10.814855 -0.000018 -0.001461\n-0.000026 15.138591 0.000012\n-0.001444 0.000009 10.670352\nCa Mn Cr O\n32 28 4 96\ndirect\n0.021859 0.124999 0.496038 Ca\n0.021265 0.124997 0.995521 Ca\n0.022298 0.625000 0.495481 Ca\n0.022366 0.625000 0.995904 Ca\n0.522522 0.125003 0.495859 Ca\n0.522898 0.124999 0.995200 Ca\n0.522326 0.625000 0.495694 Ca\n0.522240 0.624998 0.995594 Ca\n0.478206 0.375151 0.004153 Ca\n0.477832 0.374846 0.504573 Ca\n0.478205 0.874850 0.004157 Ca\n0.477827 0.875155 0.504581 Ca\n0.977526 0.375262 0.004132 Ca\n0.977697 0.375182 0.504573 Ca\n0.977527 0.874740 0.004130 Ca\n0.977697 0.874817 0.504568 Ca\n0.228201 0.375421 0.245964 Ca\n0.227998 0.375231 0.745313 Ca\n0.228199 0.874584 0.245967 Ca\n0.227996 0.874767 0.745314 Ca\n0.727311 0.375024 0.245673 Ca\n0.727550 0.374819 0.745504 Ca\n0.727319 0.874977 0.245671 Ca\n0.727547 0.875177 0.745499 Ca\n0.272590 0.124998 0.254896 Ca\n0.272418 0.125000 0.753775 Ca\n0.272121 0.625001 0.254200 Ca\n0.272372 0.624998 0.754469 Ca\n0.771427 0.124999 0.254620 Ca\n0.772025 0.124998 0.754278 Ca\n0.772487 0.625001 0.254337 Ca\n0.772254 0.624999 0.754366 Ca\n0.000083 0.000069 0.749699 Mn\n0.000080 0.500151 0.250127 Mn\n0.000001 0.500019 0.749982 Mn\n0.499820 0.999959 0.250277 Mn\n0.500090 0.000194 0.750211 Mn\n0.500070 0.500016 0.250067 Mn\n0.500007 0.499918 0.750015 Mn\n0.250059 0.000204 0.499654 Mn\n0.250146 0.500118 0.999823 Mn\n0.250061 0.499981 0.499934 Mn\n0.749746 0.999876 0.000090 Mn\n0.750126 0.000111 0.500227 Mn\n0.749974 0.500035 0.999980 Mn\n0.749956 0.499948 0.500073 Mn\n0.250059 0.249795 0.499654 Mn\n0.250148 0.749882 0.999823 Mn\n0.250061 0.750020 0.499934 Mn\n0.749747 0.250124 0.000092 Mn\n0.750127 0.249890 0.500227 Mn\n0.749971 0.749965 0.999982 Mn\n0.749954 0.750053 0.500074 Mn\n0.000081 0.249932 0.749702 Mn\n0.000081 0.749848 0.250129 Mn\n0.000001 0.749983 0.749981 Mn\n0.499820 0.250041 0.250275 Mn\n0.500089 0.249806 0.750213 Mn\n0.500073 0.749984 0.250068 Mn\n0.500008 0.750080 0.750015 Mn\n0.999310 0.999549 0.249383 Cr\n0.249730 0.999675 0.999924 Cr\n0.249736 0.250334 0.999895 Cr\n0.999301 0.250436 0.249373 Cr\n0.104139 0.269582 0.104017 O\n0.103880 0.270207 0.602852 O\n0.103945 0.770539 0.102991 O\n0.103902 0.770220 0.603042 O\n0.603559 0.270290 0.103019 O\n0.603877 0.270245 0.602917 O\n0.603888 0.770219 0.102997 O\n0.603934 0.770163 0.603014 O\n0.396180 0.229714 0.396966 O\n0.396542 0.230142 0.896996 O\n0.396085 0.729804 0.396954 O\n0.396203 0.729740 0.896956 O\n0.895419 0.229543 0.396257 O\n0.896424 0.229762 0.897257 O\n0.896065 0.729853 0.397031 O\n0.896120 0.729832 0.896987 O\n0.146514 0.230258 0.352917 O\n0.145325 0.229552 0.853923 O\n0.146270 0.729767 0.353097 O\n0.146035 0.729876 0.852942 O\n0.646298 0.229739 0.352807 O\n0.646408 0.229793 0.853104 O\n0.646050 0.729786 0.352942 O\n0.646143 0.729780 0.853071 O\n0.354230 0.270249 0.146411 O\n0.353719 0.270169 0.647219 O\n0.353847 0.770394 0.146894 O\n0.353877 0.770194 0.646961 O\n0.853404 0.269681 0.146787 O\n0.854084 0.270291 0.647120 O\n0.853968 0.770408 0.147100 O\n0.853953 0.770197 0.646997 O\n0.353848 0.479606 0.146893 O\n0.353875 0.479805 0.646963 O\n0.354229 0.979749 0.146410 O\n0.353721 0.979833 0.647219 O\n0.853968 0.479591 0.147099 O\n0.853952 0.479803 0.646997 O\n0.853404 0.980319 0.146789 O\n0.854082 0.979707 0.647122 O\n0.146515 0.019743 0.352916 O\n0.145319 0.020447 0.853926 O\n0.146270 0.520231 0.353098 O\n0.146036 0.520128 0.852943 O\n0.646296 0.020257 0.352808 O\n0.646406 0.020206 0.853106 O\n0.646054 0.520214 0.352939 O\n0.646143 0.520218 0.853070 O\n0.396181 0.020284 0.396965 O\n0.396543 0.019861 0.896996 O\n0.396085 0.520194 0.396955 O\n0.396203 0.520260 0.896958 O\n0.895416 0.020457 0.396254 O\n0.896419 0.020237 0.897253 O\n0.896065 0.520147 0.397032 O\n0.896122 0.520166 0.896987 O\n0.103947 0.479462 0.102991 O\n0.103900 0.479782 0.603041 O\n0.104142 0.980420 0.104018 O\n0.103878 0.979790 0.602852 O\n0.603888 0.479782 0.102998 O\n0.603934 0.479835 0.603013 O\n0.603562 0.979710 0.103021 O\n0.603880 0.979755 0.602919 O\n0.009691 0.374927 0.288673 O\n0.009714 0.374909 0.789183 O\n0.009693 0.875072 0.288672 O\n0.009714 0.875092 0.789183 O\n0.509597 0.375069 0.289142 O\n0.509482 0.375009 0.789284 O\n0.509596 0.874931 0.289144 O\n0.509482 0.874991 0.789280 O\n0.490241 0.125000 0.210760 O\n0.490204 0.125000 0.710826 O\n0.490414 0.625000 0.210900 O\n0.490442 0.624999 0.710921 O\n0.990951 0.124999 0.212092 O\n0.990313 0.125000 0.710836 O\n0.990521 0.625000 0.210933 O\n0.990438 0.624999 0.710852 O\n0.240337 0.125000 0.037539 O\n0.240280 0.125000 0.539067 O\n0.240541 0.625000 0.039081 O\n0.240430 0.625000 0.539143 O\n0.740778 0.125000 0.039459 O\n0.740224 0.125001 0.539294 O\n0.740416 0.625000 0.039093 O\n0.740453 0.625000 0.539089 O\n0.259426 0.374938 0.460742 O\n0.259586 0.374878 0.961271 O\n0.259429 0.875060 0.460745 O\n0.259592 0.875121 0.961269 O\n0.759736 0.374997 0.460804 O\n0.759662 0.375051 0.960967 O\n0.759737 0.875002 0.460808 O\n0.759661 0.874948 0.960967 O\n",
"nsites": 160,
"nelements": 4,
"elements": [
"Ca",
"Mn",
"Cr",
"O"
],
"chemical_system": "Ca-Cr-Mn-O",
"density": 4.338856695362441,
"density_atomic": 0.09158726440017284,
"volume": 1746.9677803773125,
"volume_molar": 6.575303672885589,
"formula_full": "Ca32 Mn28 Cr4 O96",
"formula_reduced": "Ca8Mn7CrO24",
"formula_anonymous": "AB7C8D24",
"energy": -1234.82417024,
"energy_per_atom": -7.717651064,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1114.17217024,
"band_gap": 0.2883999999999997,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 92.0006289,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:26.736000Z",
"spacegroup": 6
},
{
"id": "mp-729474",
"created_at": "2022-09-04T14:47:27.146860Z",
"structure_string": "Ba8 Mo32 O120\n1.0\n7.798284 0.000000 0.000000\n0.000000 16.046710 0.000000\n0.000000 0.000000 20.563596\nBa Mo O\n8 32 120\ndirect\n0.828885 0.394621 0.053678 Ba\n0.671115 0.894621 0.446322 Ba\n0.671115 0.605379 0.553678 Ba\n0.828885 0.105379 0.946322 Ba\n0.171115 0.605379 0.946322 Ba\n0.328885 0.105379 0.553678 Ba\n0.328885 0.394621 0.446322 Ba\n0.171115 0.894621 0.053678 Ba\n0.648014 0.978891 0.118126 Mo\n0.851986 0.478891 0.381874 Mo\n0.851986 0.021109 0.618126 Mo\n0.648014 0.521109 0.881874 Mo\n0.351986 0.021109 0.881874 Mo\n0.148014 0.521109 0.618126 Mo\n0.148014 0.978891 0.381874 Mo\n0.351986 0.478891 0.118126 Mo\n0.661111 0.819622 0.251365 Mo\n0.838889 0.319622 0.248635 Mo\n0.838889 0.180378 0.751365 Mo\n0.661111 0.680378 0.748635 Mo\n0.338889 0.180378 0.748635 Mo\n0.161111 0.680378 0.751365 Mo\n0.161111 0.819622 0.248635 Mo\n0.338889 0.319622 0.251365 Mo\n0.349601 0.113497 0.244964 Mo\n0.150399 0.613497 0.255036 Mo\n0.150399 0.886503 0.744964 Mo\n0.349601 0.386503 0.755036 Mo\n0.650399 0.886503 0.755036 Mo\n0.849601 0.386503 0.744964 Mo\n0.849601 0.113497 0.255036 Mo\n0.650399 0.613497 0.244964 Mo\n0.521280 0.177353 0.106076 Mo\n0.978720 0.677353 0.393924 Mo\n0.978720 0.822647 0.606076 Mo\n0.521280 0.322647 0.893924 Mo\n0.478720 0.822647 0.893924 Mo\n0.021280 0.322647 0.606076 Mo\n0.021280 0.177353 0.393924 Mo\n0.478720 0.677353 0.106076 Mo\n0.680843 0.089604 0.077804 O\n0.819157 0.589604 0.422196 O\n0.819157 0.910396 0.577804 O\n0.680843 0.410396 0.922196 O\n0.319157 0.910396 0.922196 O\n0.180843 0.410396 0.577804 O\n0.180843 0.089604 0.422196 O\n0.319157 0.589604 0.077804 O\n0.827304 0.934905 0.078661 O\n0.672696 0.434905 0.421339 O\n0.672696 0.065095 0.578661 O\n0.827304 0.565095 0.921339 O\n0.172696 0.065095 0.921339 O\n0.327304 0.565095 0.578661 O\n0.327304 0.934905 0.421339 O\n0.172696 0.434905 0.078661 O\n0.477345 0.948806 0.067861 O\n0.022655 0.448806 0.432139 O\n0.022655 0.051194 0.567861 O\n0.477345 0.551194 0.932139 O\n0.522655 0.051194 0.932139 O\n0.977345 0.551194 0.567861 O\n0.977345 0.948806 0.432139 O\n0.522655 0.448806 0.067861 O\n0.823999 0.034288 0.195141 O\n0.676001 0.534288 0.304859 O\n0.676001 0.965712 0.695141 O\n0.823999 0.465712 0.804859 O\n0.176001 0.965712 0.804859 O\n0.323999 0.465712 0.695141 O\n0.323999 0.034288 0.304859 O\n0.176001 0.534288 0.195141 O\n0.468363 0.068955 0.169803 O\n0.031637 0.568955 0.330197 O\n0.031637 0.931045 0.669803 O\n0.468363 0.431045 0.830197 O\n0.531637 0.931045 0.830197 O\n0.968363 0.431045 0.669803 O\n0.968363 0.068955 0.330197 O\n0.531637 0.568955 0.169803 O\n0.600043 0.900487 0.186664 O\n0.899957 0.400487 0.313336 O\n0.899957 0.099513 0.686664 O\n0.600043 0.599513 0.813336 O\n0.399957 0.099513 0.813336 O\n0.100043 0.599513 0.686664 O\n0.100043 0.900487 0.313336 O\n0.399957 0.400487 0.186664 O\n0.664365 0.710419 0.299395 O\n0.835635 0.210419 0.200605 O\n0.835635 0.289581 0.799395 O\n0.664365 0.789581 0.700605 O\n0.335635 0.289581 0.700605 O\n0.164365 0.789581 0.799395 O\n0.164365 0.710419 0.200605 O\n0.335635 0.210419 0.299395 O\n0.669450 0.883039 0.320558 O\n0.830550 0.383039 0.179442 O\n0.830550 0.116961 0.820558 O\n0.669450 0.616961 0.679442 O\n0.330550 0.116961 0.679442 O\n0.169450 0.616961 0.820558 O\n0.169450 0.883039 0.179442 O\n0.330550 0.383039 0.320558 O\n0.421397 0.224047 0.182876 O\n0.078603 0.724047 0.317124 O\n0.078603 0.775953 0.682876 O\n0.421397 0.275953 0.817124 O\n0.578603 0.775953 0.817124 O\n0.921397 0.275953 0.682876 O\n0.921397 0.224047 0.317124 O\n0.578603 0.724047 0.182876 O\n0.881101 0.813386 0.230091 O\n0.618899 0.313386 0.269909 O\n0.618899 0.186614 0.730091 O\n0.881101 0.686614 0.769909 O\n0.118899 0.186614 0.769909 O\n0.381101 0.686614 0.730091 O\n0.381101 0.813386 0.269909 O\n0.118899 0.313386 0.230091 O\n0.135946 0.116830 0.216636 O\n0.364054 0.616830 0.283364 O\n0.364054 0.883170 0.716636 O\n0.135946 0.383170 0.783364 O\n0.864054 0.883170 0.783364 O\n0.635946 0.383170 0.716636 O\n0.635946 0.116830 0.283364 O\n0.864054 0.616830 0.216636 O\n0.650563 0.259278 0.076314 O\n0.849437 0.759278 0.423686 O\n0.849437 0.740722 0.576314 O\n0.650563 0.240722 0.923686 O\n0.349437 0.740722 0.923686 O\n0.150563 0.240722 0.576314 O\n0.150563 0.259278 0.423686 O\n0.349437 0.759278 0.076314 O\n0.357186 0.170524 0.050574 O\n0.142814 0.670524 0.449426 O\n0.142814 0.829476 0.550574 O\n0.357186 0.329476 0.949426 O\n0.642814 0.829476 0.949426 O\n0.857186 0.329476 0.550574 O\n0.857186 0.170524 0.449426 O\n0.642814 0.670524 0.050574 O\n0.041718 0.384332 0.924182 O\n0.458282 0.884332 0.575818 O\n0.458282 0.615668 0.424182 O\n0.041718 0.115668 0.075818 O\n0.958282 0.615668 0.075818 O\n0.541718 0.115668 0.424182 O\n0.541718 0.384332 0.575818 O\n0.958282 0.884332 0.924182 O\n0.011210 0.188536 0.060203 O\n0.488790 0.688536 0.439797 O\n0.488790 0.811464 0.560203 O\n0.011210 0.311464 0.939797 O\n0.988790 0.811464 0.939797 O\n0.511210 0.311464 0.560203 O\n0.511210 0.188536 0.439797 O\n0.988790 0.688536 0.060203 O\n",
"nsites": 160,
"nelements": 3,
"elements": [
"Ba",
"Mo",
"O"
],
"chemical_system": "Ba-Mo-O",
"density": 3.9290190845599446,
"density_atomic": 0.06217787397381899,
"volume": 2573.2626378857954,
"volume_molar": 9.68534363612323,
"formula_full": "Ba8 Mo32 O120",
"formula_reduced": "BaMo4O15",
"formula_anonymous": "AB4C15",
"energy": -1208.26126986,
"energy_per_atom": -7.551632936625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1086.47726986,
"band_gap": 1.2307,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.0066679,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:12.888000Z",
"spacegroup": 60
},
{
"id": "mp-1214690",
"created_at": "2022-09-04T14:42:09.295002Z",
"structure_string": "Be12 B12 P24 N12 O100\n1.0\n12.753330 0.000000 -0.000000\n-0.000000 12.753330 0.000000\n-0.000000 0.000000 12.753330\nBe B P N O\n12 12 24 12 100\ndirect\n0.182106 0.568160 0.374828 Be\n0.317894 0.431840 0.874828 Be\n0.817894 0.068160 0.125172 Be\n0.374828 0.182106 0.568160 Be\n0.682106 0.931840 0.625172 Be\n0.874828 0.317894 0.431840 Be\n0.125172 0.817894 0.068160 Be\n0.625172 0.682106 0.931840 Be\n0.568160 0.374828 0.182106 Be\n0.068160 0.125172 0.817894 Be\n0.931840 0.625172 0.682106 Be\n0.431840 0.874828 0.317894 Be\n0.124887 0.140031 0.389808 B\n0.375113 0.859969 0.889808 B\n0.875113 0.640031 0.110192 B\n0.389808 0.124887 0.140031 B\n0.624887 0.359969 0.610192 B\n0.889808 0.375113 0.859969 B\n0.110192 0.875113 0.640031 B\n0.610192 0.624887 0.359969 B\n0.140031 0.389808 0.124887 B\n0.640031 0.110192 0.875113 B\n0.359969 0.610192 0.624887 B\n0.859969 0.889808 0.375113 B\n0.089689 0.355725 0.337499 P\n0.410311 0.644275 0.837499 P\n0.910311 0.855725 0.162501 P\n0.337499 0.089689 0.355725 P\n0.589689 0.144275 0.662501 P\n0.837499 0.410311 0.644275 P\n0.162501 0.910311 0.855725 P\n0.662501 0.589689 0.144275 P\n0.355725 0.337499 0.089689 P\n0.855725 0.162501 0.910311 P\n0.144275 0.662501 0.589689 P\n0.644275 0.837499 0.410311 P\n0.087702 0.605747 0.160039 P\n0.412298 0.394253 0.660039 P\n0.912298 0.105747 0.339961 P\n0.160039 0.087702 0.605747 P\n0.587702 0.894253 0.839961 P\n0.660039 0.412298 0.394253 P\n0.339961 0.912298 0.105747 P\n0.839961 0.587702 0.894253 P\n0.605747 0.160039 0.087702 P\n0.105747 0.339961 0.912298 P\n0.894253 0.839961 0.587702 P\n0.394253 0.660039 0.412298 P\n0.375234 0.375234 0.375234 N\n0.124766 0.624766 0.875234 N\n0.624766 0.875234 0.124766 N\n0.875234 0.124766 0.624766 N\n0.649984 0.649984 0.649984 N\n0.850016 0.350016 0.149984 N\n0.350016 0.149984 0.850016 N\n0.149984 0.850016 0.350016 N\n0.099595 0.099595 0.099595 N\n0.400405 0.900405 0.599595 N\n0.900405 0.599595 0.400405 N\n0.599595 0.400405 0.900405 N\n0.086623 0.123420 0.692747 O\n0.413377 0.876580 0.192747 O\n0.913377 0.623420 0.807253 O\n0.692747 0.086623 0.123420 O\n0.586623 0.376580 0.307253 O\n0.192747 0.413377 0.876580 O\n0.807253 0.913377 0.623420 O\n0.307253 0.586623 0.376580 O\n0.123420 0.692747 0.086623 O\n0.623420 0.807253 0.913377 O\n0.376580 0.307253 0.586623 O\n0.876580 0.192747 0.413377 O\n0.131902 0.618384 0.269759 O\n0.368098 0.381616 0.769759 O\n0.868098 0.118384 0.230241 O\n0.269759 0.131902 0.618384 O\n0.631902 0.881616 0.730241 O\n0.769759 0.368098 0.381616 O\n0.230241 0.868098 0.118384 O\n0.730241 0.631902 0.881616 O\n0.618384 0.269759 0.131902 O\n0.118384 0.230241 0.868098 O\n0.881616 0.730241 0.631902 O\n0.381616 0.769759 0.368098 O\n0.161982 0.443389 0.373276 O\n0.338018 0.556611 0.873276 O\n0.838018 0.943389 0.126724 O\n0.373276 0.161982 0.443389 O\n0.661982 0.056611 0.626724 O\n0.873276 0.338018 0.556611 O\n0.126724 0.838018 0.943389 O\n0.626724 0.661982 0.056611 O\n0.443389 0.373276 0.161982 O\n0.943389 0.126724 0.838018 O\n0.056611 0.626724 0.661982 O\n0.556611 0.873276 0.338018 O\n0.034419 0.101945 0.329772 O\n0.465581 0.898055 0.829772 O\n0.965581 0.601945 0.170228 O\n0.329772 0.034419 0.101945 O\n0.534419 0.398055 0.670228 O\n0.829772 0.465581 0.898055 O\n0.170228 0.965581 0.601945 O\n0.670228 0.534419 0.398055 O\n0.101945 0.329772 0.034419 O\n0.601945 0.170228 0.965581 O\n0.398055 0.670228 0.534419 O\n0.898055 0.829772 0.465581 O\n0.143869 0.252696 0.373747 O\n0.356131 0.747304 0.873747 O\n0.856131 0.752696 0.126253 O\n0.373747 0.143869 0.252696 O\n0.643869 0.247304 0.626253 O\n0.873747 0.356131 0.747304 O\n0.126253 0.856131 0.752696 O\n0.626253 0.643869 0.247304 O\n0.252696 0.373747 0.143869 O\n0.752696 0.126253 0.856131 O\n0.247304 0.626253 0.643869 O\n0.747304 0.873747 0.356131 O\n0.873593 0.873593 0.873593 O\n0.626407 0.126407 0.373593 O\n0.126407 0.373593 0.626407 O\n0.373593 0.626407 0.126407 O\n0.132307 0.619440 0.479506 O\n0.367693 0.380560 0.979506 O\n0.867693 0.119440 0.020494 O\n0.479506 0.132307 0.619440 O\n0.632307 0.880560 0.520494 O\n0.979506 0.367693 0.380560 O\n0.020494 0.867693 0.119440 O\n0.520494 0.632307 0.880560 O\n0.619440 0.479506 0.132307 O\n0.119440 0.020494 0.867693 O\n0.880560 0.520494 0.632307 O\n0.380560 0.979506 0.367693 O\n0.080502 0.350729 0.215436 O\n0.419498 0.649271 0.715436 O\n0.919498 0.850729 0.284564 O\n0.215436 0.080502 0.350729 O\n0.580502 0.149271 0.784564 O\n0.715436 0.419498 0.649271 O\n0.284564 0.919498 0.850729 O\n0.784564 0.580502 0.149271 O\n0.350729 0.215436 0.080502 O\n0.850729 0.284564 0.919498 O\n0.149271 0.784564 0.580502 O\n0.649271 0.715436 0.419498 O\n0.106134 0.122576 0.502151 O\n0.393866 0.877424 0.002151 O\n0.893866 0.622576 0.997849 O\n0.502151 0.106134 0.122576 O\n0.606134 0.377424 0.497849 O\n0.002151 0.393866 0.877424 O\n0.997849 0.893866 0.622576 O\n0.497849 0.606134 0.377424 O\n0.122576 0.502151 0.106134 O\n0.622576 0.997849 0.893866 O\n0.377424 0.497849 0.606134 O\n0.877424 0.002151 0.393866 O\n",
"nsites": 160,
"nelements": 5,
"elements": [
"Be",
"B",
"P",
"N",
"O"
],
"chemical_system": "B-Be-N-O-P",
"density": 2.200875723351288,
"density_atomic": 0.07713459263794302,
"volume": 2074.2962985623512,
"volume_molar": 7.807315179930916,
"formula_full": "Be12 B12 P24 N12 O100",
"formula_reduced": "Be3B3P6N3O25",
"formula_anonymous": "A3B3C3D6E25",
"energy": -1156.71280887,
"energy_per_atom": -7.2294550554375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1088.01280887,
"band_gap": 0.0201,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 33.4043126,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:33.698000Z",
"spacegroup": 213
}
]
}