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{
"id": "mp-1218736",
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"structure_string": "Sr6 Ce2 Y4 Fe3 Cu3 O24\n1.0\n3.864144 0.000000 0.000000\n0.000000 3.864144 0.000000\n0.000000 0.000000 38.197114\nSr Ce Y Fe Cu O\n6 2 4 3 3 24\ndirect\n0.500000 0.500000 0.206463 Sr\n0.500000 0.500000 0.535572 Sr\n0.500000 0.500000 0.870200 Sr\n0.000000 0.000000 0.133117 Sr\n0.000000 0.000000 0.464052 Sr\n0.000000 0.000000 0.798665 Sr\n0.500000 0.500000 0.633130 Ce\n0.500000 0.500000 0.966617 Ce\n0.000000 0.000000 0.033210 Y\n0.000000 0.000000 0.363423 Y\n0.000000 0.000000 0.699425 Y\n0.500000 0.500000 0.302250 Y\n0.500000 0.500000 0.086180 Fe\n0.500000 0.500000 0.419035 Fe\n0.500000 0.500000 0.752527 Fe\n0.000000 0.000000 0.249148 Cu\n0.000000 0.000000 0.582467 Cu\n0.000000 0.000000 0.916433 Cu\n0.000000 0.500000 0.073596 O\n0.000000 0.500000 0.409362 O\n0.000000 0.500000 0.740598 O\n0.500000 0.000000 0.073596 O\n0.500000 0.000000 0.409362 O\n0.500000 0.000000 0.740598 O\n0.000000 0.500000 0.256808 O\n0.000000 0.500000 0.592983 O\n0.000000 0.500000 0.926001 O\n0.500000 0.000000 0.256808 O\n0.500000 0.000000 0.592983 O\n0.500000 0.000000 0.926001 O\n0.000000 0.500000 0.999624 O\n0.000000 0.500000 0.333337 O\n0.000000 0.500000 0.666479 O\n0.500000 0.000000 0.999624 O\n0.500000 0.000000 0.333337 O\n0.500000 0.000000 0.666479 O\n0.500000 0.500000 0.135794 O\n0.500000 0.500000 0.469308 O\n0.500000 0.500000 0.802418 O\n0.000000 0.000000 0.193956 O\n0.000000 0.000000 0.527033 O\n0.000000 0.000000 0.860003 O\n",
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{
"id": "mp-1235388",
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"structure_string": "Ba2 Li1 Sm1 Co1 Cu2 O7\n1.0\n3.830898 0.000000 0.000000\n0.000000 4.110701 0.000000\n0.000000 0.000000 12.797152\nBa Li Sm Co Cu O\n2 1 1 1 2 7\ndirect\n0.500000 0.500000 0.112645 Ba\n0.500000 0.500000 0.797555 Ba\n0.500000 0.000000 0.265231 Li\n0.500000 0.500000 0.509403 Sm\n0.000000 0.000000 0.978102 Co\n0.000000 0.000000 0.399098 Cu\n0.000000 0.000000 0.637948 Cu\n0.500000 0.000000 0.404148 O\n0.500000 0.000000 0.627035 O\n0.000000 0.000000 0.133136 O\n0.000000 0.000000 0.838566 O\n0.000000 0.500000 0.392474 O\n0.000000 0.500000 0.630270 O\n0.000000 0.500000 0.979946 O\n",
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"formula_full": "Ba2 Li1 Sm1 Co1 Cu2 O7",
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},
{
"id": "mp-1221365",
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"structure_string": "Na4 Mn2 Cd2 Fe2 P6 O24\n1.0\n6.641977 0.000000 0.000000\n-2.471265 8.504467 0.000000\n-2.575911 -1.129893 8.453311\nNa Mn Cd Fe P O\n4 2 2 2 6 24\ndirect\n0.750939 0.022009 0.977548 Na\n0.249052 0.978481 0.022629 Na\n0.745314 0.732321 0.266817 Na\n0.503532 0.503861 0.494807 Na\n0.357422 0.931480 0.619875 Mn\n0.144862 0.378198 0.071190 Mn\n0.251985 0.267629 0.732229 Cd\n0.993715 0.507074 0.495097 Cd\n0.639854 0.061071 0.383092 Fe\n0.860278 0.618476 0.936504 Fe\n0.365241 0.656167 0.865507 P\n0.127716 0.134312 0.345548 P\n0.635207 0.340072 0.135764 P\n0.873145 0.863638 0.659062 P\n0.752787 0.285398 0.717877 P\n0.247671 0.720596 0.275786 P\n0.397894 0.831418 0.838444 O\n0.098973 0.159619 0.170500 O\n0.625903 0.168388 0.180167 O\n0.876178 0.821000 0.830038 O\n0.588016 0.644066 0.976934 O\n0.906408 0.015925 0.352068 O\n0.407978 0.323084 0.011901 O\n0.097763 0.992221 0.681370 O\n0.545539 0.171403 0.743930 O\n0.959996 0.254878 0.829740 O\n0.453733 0.850669 0.261377 O\n0.039811 0.739155 0.148788 O\n0.300588 0.542116 0.707373 O\n0.180637 0.290666 0.457099 O\n0.682548 0.454265 0.286303 O\n0.835750 0.714622 0.548052 O\n0.759693 0.261927 0.543190 O\n0.745713 0.458950 0.741591 O\n0.208680 0.737746 0.438608 O\n0.287352 0.559171 0.260456 O\n0.177570 0.600817 0.940802 O\n0.322401 0.062800 0.404743 O\n0.818803 0.404820 0.057084 O\n0.683354 0.939494 0.590110 O\n",
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{
"id": "mp-693682",
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"structure_string": "Na25 Zr11 Sc5 Si12 P12 O96\n1.0\n-9.119735 0.000000 0.000000\n-4.508828 -7.933961 0.000000\n-4.472942 -2.388113 30.758348\nNa Zr Sc Si P O\n25 11 5 12 12 96\ndirect\n0.302226 0.179827 0.076901 Na\n0.609355 0.162728 0.123207 Na\n0.580640 0.794167 0.187932 Na\n0.543615 0.719101 0.461175 Na\n0.826164 0.395117 0.370665 Na\n0.995880 0.499463 0.004725 Na\n0.963829 0.806305 0.047693 Na\n0.921458 0.705769 0.316015 Na\n0.943839 0.087757 0.170864 Na\n0.819154 0.039464 0.442278 Na\n0.792987 0.968401 0.711510 Na\n0.077865 0.644991 0.621879 Na\n0.271621 0.711160 0.248239 Na\n0.203663 0.054484 0.296293 Na\n0.181113 0.953540 0.565626 Na\n0.189646 0.336491 0.422256 Na\n0.070418 0.288266 0.692411 Na\n0.058081 0.170022 0.951872 Na\n0.329384 0.894217 0.875164 Na\n0.456451 0.271863 0.539804 Na\n0.432178 0.202547 0.815984 Na\n0.440563 0.587226 0.671990 Na\n0.329074 0.547427 0.941214 Na\n0.706137 0.521514 0.790287 Na\n0.680795 0.840141 0.922892 Na\n0.298127 0.774811 0.138232 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{
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{
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{
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{
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{
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"created_at": "2022-09-04T14:43:46.971505Z",
"structure_string": "H40 Pd4 C8 S8 N32 O24\n1.0\n9.071080 0.000000 0.000000\n0.000000 9.396206 0.000000\n0.000000 1.748127 15.329666\nH Pd C S N O\n40 4 8 8 32 24\ndirect\n0.810921 0.981988 0.689301 H\n0.189079 0.018012 0.310699 H\n0.310921 0.018012 0.810699 H\n0.689079 0.981988 0.189301 H\n0.141966 0.643915 0.874920 H\n0.858034 0.356085 0.125080 H\n0.641966 0.356085 0.625080 H\n0.358034 0.643915 0.374920 H\n0.328409 0.537320 0.524389 H\n0.671591 0.462680 0.475611 H\n0.828409 0.462680 0.975611 H\n0.171591 0.537320 0.024389 H\n0.260794 0.586858 0.794354 H\n0.739206 0.413142 0.205646 H\n0.760794 0.413142 0.705646 H\n0.239206 0.586858 0.294354 H\n0.874556 0.868167 0.108834 H\n0.125444 0.131833 0.891166 H\n0.374556 0.131833 0.391166 H\n0.625444 0.868167 0.608834 H\n0.882875 0.912500 0.996925 H\n0.117125 0.087500 0.003075 H\n0.382875 0.087500 0.503075 H\n0.617125 0.912500 0.496925 H\n0.139025 0.423086 0.611134 H\n0.860975 0.576914 0.388866 H\n0.639025 0.576914 0.888866 H\n0.360975 0.423086 0.111134 H\n0.267517 0.302335 0.588478 H\n0.732483 0.697665 0.411522 H\n0.767517 0.697665 0.911522 H\n0.232483 0.302335 0.088478 H\n0.443761 0.797351 0.817937 H\n0.556239 0.202649 0.182063 H\n0.943761 0.202649 0.682063 H\n0.056239 0.797351 0.317937 H\n0.951593 0.928766 0.345100 H\n0.048407 0.071234 0.654900 H\n0.451593 0.071234 0.154900 H\n0.548407 0.928766 0.845100 H\n0.012893 0.250998 0.512866 Pd\n0.987107 0.749002 0.487134 Pd\n0.512893 0.749002 0.987134 Pd\n0.487107 0.250998 0.012866 Pd\n0.292304 0.484700 0.916844 C\n0.707696 0.515300 0.083156 C\n0.792304 0.515300 0.583156 C\n0.207696 0.484700 0.416844 C\n0.269924 0.971609 0.944382 C\n0.730076 0.028391 0.055618 C\n0.769924 0.028391 0.555618 C\n0.230076 0.971609 0.444382 C\n0.930250 0.623959 0.618132 S\n0.069750 0.376041 0.381868 S\n0.430250 0.376041 0.881868 S\n0.569750 0.623959 0.118132 S\n0.174371 0.875557 0.541041 S\n0.825629 0.124443 0.458959 S\n0.674371 0.124443 0.958959 S\n0.325629 0.875557 0.041041 S\n0.228911 0.581931 0.859035 N\n0.771089 0.418069 0.140965 N\n0.728911 0.418069 0.640965 N\n0.271089 0.581931 0.359035 N\n0.932503 0.847843 0.814379 N\n0.067497 0.152157 0.185621 N\n0.432503 0.152157 0.685621 N\n0.567497 0.847843 0.314379 N\n0.423780 0.651512 0.654600 N\n0.576220 0.348488 0.345400 N\n0.923780 0.348488 0.845400 N\n0.076220 0.651512 0.154600 N\n0.460241 0.864252 0.866147 N\n0.539759 0.135748 0.133853 N\n0.960241 0.135748 0.633853 N\n0.039759 0.864252 0.366147 N\n0.334921 0.954013 0.869024 N\n0.665079 0.045987 0.130976 N\n0.834921 0.045987 0.630976 N\n0.165079 0.954013 0.369024 N\n0.182525 0.369182 0.562260 N\n0.817475 0.630818 0.437740 N\n0.682525 0.630818 0.937740 N\n0.317475 0.369182 0.062260 N\n0.657680 0.935719 0.555095 N\n0.342320 0.064281 0.444905 N\n0.157680 0.064281 0.944905 N\n0.842320 0.935719 0.055095 N\n0.252247 0.473099 0.000338 N\n0.747753 0.526901 0.999662 N\n0.752247 0.526901 0.499662 N\n0.247753 0.473099 0.500338 N\n0.462648 0.640761 0.576919 O\n0.537352 0.359239 0.423081 O\n0.962648 0.359239 0.923081 O\n0.037352 0.640761 0.076919 O\n0.801394 0.884781 0.791330 O\n0.198606 0.115219 0.208670 O\n0.301394 0.115219 0.708670 O\n0.698606 0.884781 0.291330 O\n0.040911 0.884182 0.766814 O\n0.959089 0.115818 0.233186 O\n0.540911 0.115818 0.733186 O\n0.459089 0.884182 0.266814 O\n0.494284 0.734340 0.699504 O\n0.505716 0.265660 0.300496 O\n0.994284 0.265660 0.800496 O\n0.005716 0.734340 0.199504 O\n0.950806 0.771912 0.888095 O\n0.049194 0.228088 0.111905 O\n0.450806 0.228088 0.611905 O\n0.549194 0.771912 0.388095 O\n0.313925 0.579772 0.686780 O\n0.686075 0.420228 0.313220 O\n0.813925 0.420228 0.813220 O\n0.186075 0.579772 0.186780 O\n",
"nsites": 116,
"nelements": 6,
"elements": [
"H",
"Pd",
"C",
"S",
"N",
"O"
],
"chemical_system": "C-H-N-O-Pd-S",
"density": 2.09797437924501,
"density_atomic": 0.08877971978356795,
"volume": 1306.6047097556866,
"volume_molar": 6.783239206748009,
"formula_full": "H40 Pd4 C8 S8 N32 O24",
"formula_reduced": "H10PdC2S2(N4O3)2",
"formula_anonymous": "AB2C2D6E8F10",
"energy": -712.56649078,
"energy_per_atom": -6.142814575689655,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -680.50249078,
"band_gap": 2.25,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:17.212000Z",
"spacegroup": 14
},
{
"id": "mp-684935",
"created_at": "2022-09-04T14:43:49.113488Z",
"structure_string": "Ba2 Ho2 Al3 Si5 N11 O3\n1.0\n3.168268 -5.487602 0.000000\n3.168268 5.487602 0.000000\n0.000000 0.000000 10.729854\nBa Ho Al Si N O\n2 2 3 5 11 3\ndirect\n0.333333 0.666667 0.128482 Ba\n0.666667 0.333333 0.651768 Ba\n0.333333 0.666667 0.628178 Ho\n0.666667 0.333333 0.350459 Ho\n0.160312 0.839688 0.434138 Al\n0.160312 0.320623 0.434138 Al\n0.679377 0.839688 0.434138 Al\n0.000000 0.000000 0.712535 Si\n0.000000 0.000000 0.215724 Si\n0.341673 0.170837 0.931032 Si\n0.829163 0.658327 0.931032 Si\n0.829163 0.170837 0.931032 Si\n0.146165 0.853835 0.265386 N\n0.146165 0.292329 0.265386 N\n0.000000 0.000000 0.536938 N\n0.000000 0.000000 0.018976 N\n0.283753 0.141876 0.780398 N\n0.488035 0.511965 0.487594 N\n0.707671 0.853835 0.265386 N\n0.488035 0.976070 0.487594 N\n0.858124 0.716247 0.780398 N\n0.023930 0.511965 0.487594 N\n0.858124 0.141876 0.780398 N\n0.939603 0.469801 0.974084 O\n0.530199 0.060397 0.974084 O\n0.530199 0.469801 0.974084 O\n",
"nsites": 26,
"nelements": 6,
"elements": [
"Ba",
"Ho",
"Al",
"Si",
"N",
"O"
],
"chemical_system": "Al-Ba-Ho-N-O-Si",
"density": 4.575056063728946,
"density_atomic": 0.06968591760214457,
"volume": 373.10264246559706,
"volume_molar": 8.64183319559915,
"formula_full": "Ba2 Ho2 Al3 Si5 N11 O3",
"formula_reduced": "Ba2Ho2Al3Si5N11O3",
"formula_anonymous": "A2B2C3D3E5F11",
"energy": -193.3470372,
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"energy_uncorrected": -187.3150372,
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"total_magnetization": 5.49e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:18.288000Z",
"spacegroup": 156
}
]
}