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{
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"structure_string": "Na8 Cd8 P24 H64 O80\n1.0\n-9.492976 0.000000 0.000000\n-0.000000 0.000000 -15.190080\n0.000000 -15.538320 0.000000\nNa Cd P H O\n8 8 24 64 80\ndirect\n0.944085 0.940813 0.348805 Na\n0.444085 0.059187 0.151195 Na\n0.055915 0.559187 0.848805 Na\n0.555915 0.440813 0.651195 Na\n0.055915 0.059187 0.651195 Na\n0.555915 0.940813 0.848805 Na\n0.944085 0.440813 0.151195 Na\n0.444085 0.559187 0.348805 Na\n0.052988 0.045557 0.157397 Cd\n0.552988 0.954443 0.342603 Cd\n0.947012 0.454443 0.657397 Cd\n0.447012 0.545557 0.842603 Cd\n0.947012 0.954443 0.842603 Cd\n0.447012 0.045557 0.657397 Cd\n0.052988 0.545557 0.342603 Cd\n0.552988 0.454443 0.157397 Cd\n0.264684 0.011770 0.466703 P\n0.764684 0.988230 0.033297 P\n0.735316 0.488230 0.966703 P\n0.235316 0.511770 0.533297 P\n0.735316 0.988230 0.533297 P\n0.235316 0.011770 0.966703 P\n0.264684 0.511770 0.033297 P\n0.764684 0.488230 0.466703 P\n0.759335 0.121524 0.273049 P\n0.259335 0.878476 0.226951 P\n0.240665 0.378476 0.773049 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O\n0.500844 0.792882 0.560327 O\n0.980132 0.837772 0.461862 O\n0.480131 0.162228 0.038138 O\n0.019869 0.662228 0.961862 O\n0.519868 0.337772 0.538138 O\n0.019869 0.162228 0.538138 O\n0.519868 0.837772 0.961862 O\n0.980132 0.337772 0.038138 O\n0.480131 0.662228 0.461862 O\n0.976580 0.681982 0.396475 O\n0.476580 0.318018 0.103525 O\n0.023420 0.818018 0.896475 O\n0.523420 0.181982 0.603525 O\n0.023420 0.318018 0.603525 O\n0.523420 0.681982 0.896475 O\n0.976580 0.181982 0.103525 O\n0.476580 0.818018 0.396475 O\n0.738272 0.880482 0.264496 O\n0.238272 0.119518 0.235504 O\n0.261728 0.619518 0.764496 O\n0.761728 0.380482 0.735504 O\n0.261728 0.119518 0.735504 O\n0.761728 0.880482 0.764496 O\n0.738272 0.380482 0.235504 O\n0.238272 0.619518 0.264496 O\n",
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"elements": [
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"Cd",
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],
"chemical_system": "Cd-H-Na-O-P",
"density": 2.35008649749782,
"density_atomic": 0.08212044948658581,
"volume": 2240.6112137763685,
"volume_molar": 7.333302237932469,
"formula_full": "Na8 Cd8 P24 H64 O80",
"formula_reduced": "NaCdP3(H4O5)2",
"formula_anonymous": "ABC3D8E10",
"energy": -1078.69727945,
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"updated_at": "2021-11-28T01:35:19.687000Z",
"spacegroup": 61
},
{
"id": "mp-1195410",
"created_at": "2022-09-04T14:41:03.696653Z",
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"formula_full": "U8 H72 C16 Se12 N8 O68",
"formula_reduced": "U2H18C4Se3N2O17",
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"energy": -1148.54302705,
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{
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{
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H\n0.934465 0.820359 0.467512 H\n0.449856 0.732240 0.814112 H\n0.340333 0.751935 0.804873 H\n0.711237 0.826622 0.655281 H\n0.400114 0.942052 0.424326 H\n0.024813 0.846240 0.665868 H\n0.868122 0.926098 0.494345 H\n0.756770 0.824049 0.776535 H\n0.973448 0.831933 0.786633 H\n0.206380 0.837381 0.820342 H\n0.391128 0.955328 0.539708 H\n0.213551 0.905374 0.694434 H\n0.677356 0.802152 0.965708 H\n0.784908 0.936155 0.659947 H\n0.943198 0.945157 0.670561 H\n0.565535 0.820359 0.967512 H\n0.099886 0.942052 0.924326 H\n0.631878 0.926098 0.994345 H\n0.126995 0.277783 0.326143 Pt\n0.616250 0.444581 0.264680 Pt\n0.373005 0.277783 0.826143 Pt\n0.116250 0.555419 0.235320 Pt\n0.883750 0.444581 0.764680 Pt\n0.626995 0.722217 0.173857 Pt\n0.383750 0.555419 0.735320 Pt\n0.873005 0.722217 0.673857 Pt\n0.443420 0.097069 0.262258 Br\n0.154886 0.192800 0.037995 Br\n0.877722 0.129234 0.495804 Br\n0.056580 0.097069 0.762258 Br\n0.345114 0.192800 0.537995 Br\n0.890477 0.381303 0.128988 Br\n0.354967 0.455114 0.083988 Br\n0.622278 0.129234 0.995804 Br\n0.609523 0.381303 0.628988 Br\n0.145033 0.455114 0.583988 Br\n0.854967 0.544886 0.416012 Br\n0.390477 0.618697 0.371012 Br\n0.377722 0.870766 0.004196 Br\n0.645033 0.544886 0.916012 Br\n0.109523 0.618697 0.871012 Br\n0.654886 0.807200 0.462005 Br\n0.943420 0.902931 0.237742 Br\n0.122278 0.870766 0.504196 Br\n0.845114 0.807200 0.962005 Br\n0.556580 0.902931 0.737742 Br\n0.036111 0.148893 0.296914 N\n0.230607 0.159828 0.306243 N\n0.124683 0.171135 0.494193 N\n0.610040 0.317858 0.173439 N\n0.463889 0.148893 0.796914 N\n0.712916 0.325100 0.364186 N\n0.125342 0.409519 0.166849 N\n0.269393 0.159828 0.806243 N\n0.512644 0.342035 0.365899 N\n0.033819 0.412360 0.335552 N\n0.206729 0.427262 0.337670 N\n0.375317 0.171135 0.994193 N\n0.889960 0.317858 0.673439 N\n0.706729 0.572738 0.162330 N\n0.533819 0.587640 0.164448 N\n0.787084 0.325100 0.864186 N\n0.374658 0.409519 0.666849 N\n0.987356 0.342035 0.865899 N\n0.012644 0.657965 0.134101 N\n0.625342 0.590481 0.333151 N\n0.212916 0.674900 0.135814 N\n0.466181 0.412360 0.835552 N\n0.293271 0.427262 0.837670 N\n0.110040 0.682142 0.326561 N\n0.624683 0.828865 0.005807 N\n0.793271 0.572738 0.662330 N\n0.966181 0.587640 0.664448 N\n0.487356 0.657965 0.634101 N\n0.730607 0.840172 0.193757 N\n0.874658 0.590481 0.833151 N\n0.287084 0.674900 0.635814 N\n0.536111 0.851107 0.203086 N\n0.389960 0.682142 0.826561 N\n0.875317 0.828865 0.505807 N\n0.769393 0.840172 0.693757 N\n0.963889 0.851107 0.703086 N\n0.750468 0.119705 0.238018 O\n0.615574 0.108099 0.497952 O\n0.749532 0.119705 0.738018 O\n0.884426 0.108099 0.997952 O\n0.115574 0.891901 0.002048 O\n0.250468 0.880295 0.261982 O\n0.384426 0.891901 0.502048 O\n0.249532 0.880295 0.761982 O\n",
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"elements": [
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],
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"density": 3.2450143087104166,
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"volume": 1997.6927009126084,
"volume_molar": 6.538253608761038,
"formula_full": "H112 Pt8 Br20 N36 O8",
"formula_reduced": "H28Pt2Br5N9O2",
"formula_anonymous": "A2B2C5D9E28",
"energy": -915.51852294,
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"updated_at": "2021-11-28T01:34:29.050000Z",
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},
{
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Rb\n0.767064 0.113271 0.217713 Rb\n0.164807 0.809682 0.153534 Rb\n0.335195 0.190317 0.653534 Rb\n0.835193 0.190318 0.846466 Rb\n0.664805 0.809683 0.346466 Rb\n0.220983 0.896578 0.404196 Rb\n0.279016 0.103423 0.904196 Rb\n0.779017 0.103422 0.595804 Rb\n0.720984 0.896577 0.095804 Rb\n0.879191 0.718357 0.409305 Rb\n0.620809 0.281644 0.909305 Rb\n0.120809 0.281643 0.590695 Rb\n0.379191 0.718356 0.090695 Rb\n0.598840 0.247926 0.292531 Rb\n0.901161 0.752075 0.792531 Rb\n0.401160 0.752074 0.707469 Rb\n0.098839 0.247925 0.207469 Rb\n0.325174 0.680313 0.344654 Rb\n0.174826 0.319685 0.844654 Rb\n0.674826 0.319687 0.655346 Rb\n0.825174 0.680315 0.155346 Rb\n0.865923 0.219717 0.476788 Rb\n0.634077 0.780283 0.976788 Rb\n0.134077 0.780283 0.523212 Rb\n0.365923 0.219717 0.023212 Rb\n0.293459 0.119391 0.526295 Rb\n0.206540 0.880609 0.026295 Rb\n0.706541 0.880609 0.473705 Rb\n0.793460 0.119391 0.973705 Rb\n0.627953 0.303190 0.532344 Rb\n0.872047 0.696811 0.032344 Rb\n0.372047 0.696810 0.467656 Rb\n0.127953 0.303189 0.967656 Rb\n0.197545 0.356159 0.464749 Rb\n0.302455 0.643840 0.964749 Rb\n0.802455 0.643841 0.535251 Rb\n0.697545 0.356160 0.035251 Rb\n0.003362 0.490111 0.349526 Mn\n0.496639 0.509888 0.849526 Mn\n0.996638 0.509889 0.650474 Mn\n0.503361 0.490112 0.150474 Mn\n0.991938 0.001912 0.348699 Mn\n0.508064 0.998091 0.848699 Mn\n0.008062 0.998088 0.651301 Mn\n0.491936 0.001909 0.151301 Mn\n0.485066 0.505468 0.348427 Mn\n0.014933 0.494531 0.848427 Mn\n0.514934 0.494532 0.651573 Mn\n0.985067 0.505469 0.151573 Mn\n0.508978 0.985477 0.349971 Mn\n0.991020 0.014522 0.849972 Mn\n0.491022 0.014523 0.650029 Mn\n0.008980 0.985478 0.150028 Mn\n0.454834 0.952733 0.250598 Mn\n0.045164 0.047267 0.750597 Mn\n0.545166 0.047267 0.749402 Mn\n0.954836 0.952733 0.249403 Mn\n0.952885 0.450849 0.250524 Mn\n0.547114 0.549151 0.750523 Mn\n0.047115 0.549151 0.749476 Mn\n0.452886 0.450849 0.249477 Mn\n0.015963 0.025956 0.450153 Mn\n0.484036 0.974045 0.950152 Mn\n0.984037 0.974044 0.549847 Mn\n0.515964 0.025955 0.049848 Mn\n0.521673 0.526101 0.450078 Mn\n0.978327 0.473901 0.950078 Mn\n0.478327 0.473899 0.549922 Mn\n0.021673 0.526099 0.049922 Mn\n0.026812 0.519659 0.450045 Mn\n0.473188 0.480341 0.950044 Mn\n0.973188 0.480341 0.549955 Mn\n0.526812 0.519659 0.049956 Mn\n0.527409 0.020402 0.450599 Mn\n0.972587 0.979595 0.950598 Mn\n0.472591 0.979598 0.549401 Mn\n0.027413 0.020405 0.049402 Mn\n0.367417 0.962159 0.311536 O\n0.132585 0.037842 0.811536 O\n0.632583 0.037841 0.688464 O\n0.867415 0.962158 0.188464 O\n0.922110 0.850767 0.310643 O\n0.577889 0.149232 0.810643 O\n0.077890 0.149233 0.689357 O\n0.422111 0.850768 0.189357 O\n0.107836 0.538830 0.294028 O\n0.392164 0.461170 0.794028 O\n0.892164 0.461170 0.705972 O\n0.607836 0.538830 0.205972 O\n0.390069 0.521923 0.399102 O\n0.109933 0.478078 0.899102 O\n0.609931 0.478077 0.600898 O\n0.890067 0.521922 0.100898 O\n0.131619 0.528869 0.508450 O\n0.368380 0.471131 0.008450 O\n0.868381 0.471131 0.491550 O\n0.631620 0.528869 0.991550 O\n0.979767 0.376297 0.399518 O\n0.520232 0.623702 0.899518 O\n0.020233 0.623703 0.600482 O\n0.479768 0.376298 0.100482 O\n0.597067 0.967717 0.296212 O\n0.902933 0.032283 0.796212 O\n0.402933 0.032283 0.703788 O\n0.097067 0.967717 0.203788 O\n0.027379 0.109246 0.294201 O\n0.472620 0.890752 0.794200 O\n0.972621 0.890754 0.705799 O\n0.527380 0.109248 0.205800 O\n0.875073 0.957767 0.399030 O\n0.624927 0.042232 0.899031 O\n0.124927 0.042233 0.600970 O\n0.375073 0.957768 0.100969 O\n0.364186 0.940846 0.489511 O\n0.135816 0.059154 0.989511 O\n0.635814 0.059154 0.510489 O\n0.864184 0.940846 0.010489 O\n0.564214 0.636817 0.509084 O\n0.935786 0.363183 0.009084 O\n0.435786 0.363183 0.490916 O\n0.064214 0.636817 0.990916 O\n0.460805 0.363608 0.310173 O\n0.039196 0.636392 0.810173 O\n0.539195 0.636392 0.689827 O\n0.960804 0.363608 0.189827 O\n0.851964 0.399871 0.312596 O\n0.648037 0.600129 0.812597 O\n0.148036 0.600129 0.687404 O\n0.351963 0.399871 0.187403 O\n0.529704 0.893037 0.400504 O\n0.970296 0.106964 0.900504 O\n0.470296 0.106963 0.599496 O\n0.029704 0.893036 0.099496 O\n0.623059 0.536358 0.388892 O\n0.876941 0.463643 0.888893 O\n0.376941 0.463642 0.611108 O\n0.123059 0.536357 0.111107 O\n0.132428 0.089017 0.389877 O\n0.367570 0.910983 0.889878 O\n0.867572 0.910983 0.610123 O\n0.632430 0.089017 0.110122 O\n0.074582 0.633991 0.389985 O\n0.425420 0.366010 0.889984 O\n0.925418 0.366009 0.610015 O\n0.574580 0.633990 0.110016 O\n0.012741 0.125406 0.508543 O\n0.487259 0.874595 0.008543 O\n0.987259 0.874594 0.491457 O\n0.512741 0.125405 0.991457 O\n0.452650 0.584002 0.294960 O\n0.047351 0.415999 0.794960 O\n0.547350 0.415998 0.705040 O\n0.952649 0.584001 0.205040 O\n0.542137 0.124569 0.390309 O\n0.957863 0.875432 0.890309 O\n0.457863 0.875431 0.609691 O\n0.042137 0.124568 0.109691 O\n",
"nsites": 184,
"nelements": 3,
"elements": [
"Rb",
"Mn",
"O"
],
"chemical_system": "Mn-O-Rb",
"density": 3.8979800782750225,
"density_atomic": 0.048273729940994936,
"volume": 3811.5969125423603,
"volume_molar": 12.474985395495382,
"formula_full": "Rb64 Mn40 O80",
"formula_reduced": "Rb8Mn5O10",
"formula_anonymous": "A5B8C10",
"energy": -1136.03596044,
"energy_per_atom": -6.174108480652174,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -1014.35596044,
"band_gap": 0.8201999999999998,
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"total_magnetization": 184.003511,
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"updated_at": "2021-11-28T01:36:30.284000Z",
"spacegroup": 14
},
{
"id": "mp-849788",
"created_at": "2022-09-04T14:44:27.829961Z",
"structure_string": "Ni8 P8 H96 O72\n1.0\n7.313428 0.000000 0.000000\n0.000000 11.315761 0.000000\n0.000000 0.000000 18.525265\nNi P H O\n8 8 96 72\ndirect\n0.000000 0.000000 0.000000 Ni\n0.500000 0.000000 0.500000 Ni\n0.000000 0.199556 0.675394 Ni\n0.500000 0.300444 0.175394 Ni\n0.000000 0.500000 0.000000 Ni\n0.500000 0.500000 0.500000 Ni\n0.500000 0.699556 0.824606 Ni\n0.000000 0.800444 0.324606 Ni\n0.500000 0.113110 0.857662 P\n0.000000 0.206698 0.312959 P\n0.500000 0.293302 0.812959 P\n0.000000 0.386890 0.357662 P\n0.000000 0.613110 0.642338 P\n0.500000 0.706698 0.187041 P\n0.000000 0.793302 0.687041 P\n0.500000 0.886890 0.142338 P\n0.183399 0.994190 0.681894 H\n0.816601 0.994190 0.681894 H\n0.111781 0.051297 0.866835 H\n0.888219 0.051297 0.866835 H\n0.262582 0.077687 0.743954 H\n0.737418 0.077687 0.743954 H\n0.608153 0.085297 0.631674 H\n0.391847 0.085297 0.631674 H\n0.318379 0.094040 0.164046 H\n0.681621 0.094040 0.164046 H\n0.242758 0.127563 0.424444 H\n0.757242 0.127563 0.424444 H\n0.685309 0.124279 0.984949 H\n0.314691 0.124279 0.984949 H\n0.107945 0.126079 0.539618 H\n0.892055 0.126079 0.539618 H\n0.226562 0.150640 0.063346 H\n0.773438 0.150640 0.063346 H\n0.327152 0.207862 0.486571 H\n0.672848 0.207862 0.486571 H\n0.178363 0.198472 0.182061 H\n0.821637 0.198472 0.182061 H\n0.389878 0.208915 0.303934 H\n0.610122 0.208915 0.303934 H\n0.110122 0.291085 0.803934 H\n0.889878 0.291085 0.803934 H\n0.321637 0.301528 0.682061 H\n0.678363 0.301528 0.682061 H\n0.172848 0.292138 0.986571 H\n0.827152 0.292138 0.986571 H\n0.273438 0.349360 0.563346 H\n0.726562 0.349360 0.563346 H\n0.607945 0.373921 0.039618 H\n0.392055 0.373921 0.039618 H\n0.814691 0.375721 0.484949 H\n0.185309 0.375721 0.484949 H\n0.257242 0.372437 0.924444 H\n0.742758 0.372437 0.924444 H\n0.818379 0.405960 0.664046 H\n0.181621 0.405960 0.664046 H\n0.891847 0.414703 0.131674 H\n0.108153 0.414703 0.131674 H\n0.762582 0.422313 0.243954 H\n0.237418 0.422313 0.243954 H\n0.388219 0.448703 0.366835 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H\n0.226562 0.849360 0.936654 H\n0.773438 0.849360 0.936654 H\n0.107945 0.873921 0.460382 H\n0.892055 0.873921 0.460382 H\n0.314691 0.875721 0.015051 H\n0.685309 0.875721 0.015051 H\n0.242758 0.872437 0.575556 H\n0.757242 0.872437 0.575556 H\n0.318379 0.905960 0.835954 H\n0.681621 0.905960 0.835954 H\n0.391847 0.914703 0.368326 H\n0.608153 0.914703 0.368326 H\n0.262582 0.922313 0.256046 H\n0.737418 0.922313 0.256046 H\n0.111781 0.948703 0.133165 H\n0.888219 0.948703 0.133165 H\n0.183399 0.005810 0.318106 H\n0.816601 0.005810 0.318106 H\n0.000000 0.022863 0.891817 O\n0.325349 0.053337 0.827258 O\n0.674651 0.053337 0.827258 O\n0.213273 0.079552 0.693000 O\n0.786727 0.079552 0.693000 O\n0.500000 0.082438 0.598932 O\n0.500000 0.117690 0.940389 O\n0.707121 0.124389 0.475331 O\n0.292879 0.124389 0.475331 O\n0.194538 0.138232 0.011494 O\n0.805462 0.138232 0.011494 O\n0.000000 0.127411 0.571897 O\n0.176735 0.144423 0.340042 O\n0.823265 0.144423 0.340042 O\n0.292389 0.179318 0.152588 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O\n0.323265 0.644423 0.159958 O\n0.676735 0.644423 0.159958 O\n0.207611 0.679318 0.347412 O\n0.792389 0.679318 0.347412 O\n0.500000 0.719623 0.269714 O\n0.000000 0.748933 0.215705 O\n0.500000 0.751067 0.715705 O\n0.000000 0.780377 0.769714 O\n0.292389 0.820682 0.847412 O\n0.707611 0.820682 0.847412 O\n0.176735 0.855577 0.659958 O\n0.823265 0.855577 0.659958 O\n0.000000 0.872589 0.428103 O\n0.194538 0.861768 0.988506 O\n0.805462 0.861768 0.988506 O\n0.292879 0.875611 0.524669 O\n0.707121 0.875611 0.524669 O\n0.500000 0.882310 0.059611 O\n0.500000 0.917562 0.401068 O\n0.213273 0.920448 0.307000 O\n0.786727 0.920448 0.307000 O\n0.325349 0.946663 0.172742 O\n0.674651 0.946663 0.172742 O\n0.000000 0.977137 0.108183 O\n",
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"elements": [
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"P",
"H",
"O"
],
"chemical_system": "H-Ni-O-P",
"density": 2.1294912996889988,
"density_atomic": 0.12001862239298407,
"volume": 1533.0954174554506,
"volume_molar": 5.0176719578411335,
"formula_full": "Ni8 P8 H96 O72",
"formula_reduced": "NiP(H4O3)3",
"formula_anonymous": "ABC9D12",
"energy": -1023.51320381,
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"band_gap": 4.135400000000001,
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"updated_at": "2021-11-28T01:36:38.940000Z",
"spacegroup": 58
}
]
}