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{
"id": "mp-1228444",
"created_at": "2022-09-04T14:42:22.088853Z",
"structure_string": "Ba2 Fe2 P6 H4 O22\n1.0\n0.076435 -0.004311 6.973898\n7.740220 -0.030843 -0.844884\n-2.781081 8.205139 -1.747270\nBa Fe P H O\n2 2 6 4 22\ndirect\n0.330300 0.169050 0.837826 Ba\n0.668393 0.830435 0.156333 Ba\n0.493578 0.498485 0.495463 Fe\n0.002519 0.501461 0.003625 Fe\n0.779023 0.202771 0.626874 P\n0.216409 0.803247 0.376350 P\n0.898434 0.739127 0.768338 P\n0.094909 0.249868 0.223877 P\n0.290478 0.644008 0.801608 P\n0.707986 0.354207 0.195395 P\n0.652069 0.948160 0.661590 H\n0.346823 0.050690 0.334869 H\n0.981559 0.012559 0.499605 H\n0.995424 0.994168 0.982870 H\n0.373911 0.496644 0.688674 O\n0.623554 0.501035 0.308645 O\n0.851686 0.659202 0.898339 O\n0.146523 0.334198 0.096560 O\n0.661726 0.331356 0.565231 O\n0.332004 0.671635 0.438127 O\n0.067107 0.642836 0.694874 O\n0.931007 0.354584 0.300731 O\n0.845688 0.071234 0.482762 O\n0.144463 0.935128 0.512040 O\n0.719147 0.721130 0.630833 O\n0.276472 0.272500 0.362420 O\n0.625437 0.075333 0.678522 O\n0.374469 0.924169 0.321488 O\n0.260931 0.583666 0.949827 O\n0.738542 0.415743 0.047773 O\n0.410061 0.834048 0.859654 O\n0.586131 0.165037 0.136239 O\n0.955286 0.295723 0.773524 O\n0.046208 0.702665 0.224011 O\n0.990910 0.945162 0.850487 O\n0.999832 0.048734 0.139615 O\n",
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"formula_full": "Ba2 Fe2 P6 H4 O22",
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{
"id": "mp-1210354",
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"structure_string": "Sr4 C8 S8 N8 O12\n1.0\n0.000000 7.226666 0.000000\n6.560040 0.000000 -4.020084\n-8.118882 0.000000 -11.236592\nSr C S N O\n4 8 8 8 12\ndirect\n0.736889 0.077442 0.945089 Sr\n0.263111 0.922558 0.054911 Sr\n0.236889 0.422558 0.554911 Sr\n0.763111 0.577442 0.445089 Sr\n0.084860 0.892592 0.813335 C\n0.915140 0.107408 0.186665 C\n0.584860 0.607408 0.686665 C\n0.415140 0.392592 0.313335 C\n0.346496 0.333031 0.964574 C\n0.653504 0.666969 0.035426 C\n0.846496 0.166969 0.535426 C\n0.153504 0.833031 0.464574 C\n0.973535 0.461708 0.823597 S\n0.026465 0.538292 0.176403 S\n0.473535 0.038292 0.676403 S\n0.526465 0.961708 0.323597 S\n0.125921 0.882856 0.698586 S\n0.874079 0.117144 0.301414 S\n0.625921 0.617144 0.801414 S\n0.374079 0.382856 0.198586 S\n0.403741 0.187272 0.971664 N\n0.596259 0.812728 0.028336 N\n0.903741 0.312728 0.528336 N\n0.096259 0.687272 0.471664 N\n0.048946 0.898757 0.897684 N\n0.951054 0.101243 0.102316 N\n0.548946 0.601243 0.602316 N\n0.451054 0.398757 0.397684 N\n0.404062 0.212297 0.657635 O\n0.595938 0.787703 0.342365 O\n0.904062 0.287703 0.842365 O\n0.095938 0.712297 0.157635 O\n0.286799 0.478905 0.958567 O\n0.713201 0.521095 0.041433 O\n0.786799 0.021095 0.541433 O\n0.213201 0.978905 0.458567 O\n0.581546 0.036931 0.765626 O\n0.418454 0.963069 0.234374 O\n0.081546 0.463069 0.734374 O\n0.918454 0.536931 0.265626 O\n",
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"elements": [
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],
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"volume": 768.5637383058696,
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"formula_full": "Sr4 C8 S8 N8 O12",
"formula_reduced": "SrC2S2N2O3",
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"energy": -283.01914017,
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},
{
"id": "mp-1226468",
"created_at": "2022-09-04T14:42:22.101709Z",
"structure_string": "Ce1 Zn1 Ag1 P2\n1.0\n2.085272 -3.611796 0.000000\n2.085272 3.611796 0.000000\n0.000000 0.000000 6.741512\nCe Zn Ag P\n1 1 1 2\ndirect\n0.333333 0.666667 0.006967 Ce\n0.666667 0.333333 0.630436 Zn\n0.000000 0.000000 0.364086 Ag\n0.000000 0.000000 0.752255 P\n0.666667 0.333333 0.246257 P\n",
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"density": 6.137641996537944,
"density_atomic": 0.04923758825915746,
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"volume_molar": 12.230779314988022,
"formula_full": "Ce1 Zn1 Ag1 P2",
"formula_reduced": "CeZnAgP2",
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"updated_at": "2021-11-28T01:35:41.839000Z",
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},
{
"id": "mp-861934",
"created_at": "2022-09-04T14:42:22.115238Z",
"structure_string": "Ho1 Al1 Ag2\n1.0\n0.000000 3.412479 3.412479\n3.412479 0.000000 3.412479\n3.412479 3.412479 0.000000\nHo Al Ag\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Ho\n0.500000 0.500000 0.500000 Al\n0.750000 0.750000 0.750000 Ag\n0.250000 0.250000 0.250000 Ag\n",
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"density": 8.517158530176365,
"density_atomic": 0.050329200706348415,
"volume": 79.47672412559194,
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"formula_full": "Ho1 Al1 Ag2",
"formula_reduced": "HoAlAg2",
"formula_anonymous": "ABC2",
"energy": -15.33600073,
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"updated_at": "2021-11-28T01:35:43.385000Z",
"spacegroup": 225
},
{
"id": "mp-1112170",
"created_at": "2022-09-04T14:42:22.199842Z",
"structure_string": "K2 In2 Cl6\n1.0\n0.000000 5.522369 5.522369\n5.522369 0.000000 5.522369\n5.522369 5.522369 0.000000\nK In Cl\n2 2 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 In\n0.000000 0.000000 0.000000 In\n0.768467 0.231533 0.231533 Cl\n0.231533 0.231533 0.768467 Cl\n0.231533 0.768467 0.768467 Cl\n0.231533 0.768467 0.231533 Cl\n0.768467 0.231533 0.768467 Cl\n0.768467 0.768467 0.231533 Cl\n",
"nsites": 10,
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"elements": [
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"In",
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],
"chemical_system": "Cl-In-K",
"density": 2.566290320040948,
"density_atomic": 0.029688874710071998,
"volume": 336.82650816696275,
"volume_molar": 20.284166438807397,
"formula_full": "K2 In2 Cl6",
"formula_reduced": "KInCl3",
"formula_anonymous": "ABC3",
"energy": -36.10035066,
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{
"id": "mp-1176239",
"created_at": "2022-09-04T14:42:22.206076Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n-2.972978 0.000000 0.000000\n-0.012213 -10.011325 0.000000\n1.408146 4.470156 9.730215\nLi Mn Co O\n9 2 5 16\ndirect\n0.139942 0.945818 0.270201 Li\n0.863835 0.059307 0.737736 Li\n0.630088 0.200002 0.259748 Li\n0.630594 0.687516 0.260524 Li\n0.366391 0.809555 0.738966 Li\n0.124861 0.439598 0.252264 Li\n0.877221 0.554223 0.743173 Li\n0.369635 0.304959 0.738537 Li\n0.751634 0.125241 0.500685 Li\n0.991135 0.004517 0.001840 Mn\n0.510599 0.747317 0.001308 Mn\n0.469043 0.259361 0.996882 Co\n0.254503 0.365474 0.501252 Co\n0.027771 0.488916 0.999001 Co\n0.749675 0.624989 0.500199 Co\n0.245435 0.883849 0.497724 Co\n0.552023 0.963916 0.109025 O\n0.307007 0.070904 0.616618 O\n0.035317 0.207204 0.110887 O\n0.064572 0.723176 0.108987 O\n0.819005 0.830034 0.616950 O\n0.573015 0.469682 0.121010 O\n0.309135 0.581286 0.613377 O\n0.832923 0.346031 0.616624 O\n0.678775 0.902582 0.379983 O\n0.434198 0.025689 0.890468 O\n0.191362 0.178488 0.381756 O\n0.190807 0.668871 0.388434 O\n0.949102 0.787777 0.894985 O\n0.667629 0.419552 0.386089 O\n0.465913 0.544980 0.889484 O\n0.926858 0.279186 0.875283 O\n",
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"elements": [
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],
"chemical_system": "Co-Li-Mn-O",
"density": 4.1455540560642685,
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"volume": 289.60475767655026,
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"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
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{
"id": "mp-1235321",
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"structure_string": "Li1 Sc2 Al2 C2 O2\n1.0\n1.625027 0.938209 12.403257\n-1.625027 0.938209 12.403257\n0.000000 -1.876421 12.403257\nLi Sc Al C O\n1 2 2 2 2\ndirect\n0.443770 0.443770 0.443770 Li\n0.989192 0.989192 0.989192 Sc\n0.518876 0.518876 0.518876 Sc\n0.715428 0.715428 0.715427 Al\n0.263832 0.263832 0.263832 Al\n0.617752 0.617752 0.617752 C\n0.362951 0.362951 0.362951 C\n0.214444 0.214444 0.214444 O\n0.823756 0.823756 0.823755 O\n",
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"volume_molar": 7.591996945545609,
"formula_full": "Li1 Sc2 Al2 C2 O2",
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{
"id": "mp-1069695",
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"structure_string": "Sr1 Mg2 Bi2\n1.0\n2.433668 -4.215236 0.000000\n2.433668 4.215236 0.000000\n0.000000 0.000000 8.033822\nSr Mg Bi\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Sr\n0.666667 0.333333 0.375171 Mg\n0.333333 0.666667 0.624829 Mg\n0.666667 0.333333 0.747127 Bi\n0.333333 0.666667 0.252873 Bi\n",
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"volume": 164.82968440738432,
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"formula_full": "Sr1 Mg2 Bi2",
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"energy": -15.54345983,
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{
"id": "mp-850194",
"created_at": "2022-09-04T14:42:22.223485Z",
"structure_string": "Ti2 Ni2 O6\n1.0\n4.890099 -2.537590 0.000000\n4.890099 2.537590 0.000000\n3.573283 0.000000 4.193338\nTi Ni O\n2 2 6\ndirect\n0.853575 0.853575 0.853575 Ti\n0.353575 0.353575 0.353575 Ti\n0.645721 0.645721 0.645721 Ni\n0.145721 0.145721 0.145721 Ni\n0.949123 0.222137 0.568134 O\n0.449123 0.068134 0.722138 O\n0.722137 0.449123 0.068134 O\n0.222138 0.568134 0.949123 O\n0.568134 0.949123 0.222137 O\n0.068134 0.722138 0.449123 O\n",
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"volume": 104.07081870017753,
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"formula_full": "Ti2 Ni2 O6",
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{
"id": "mp-1208447",
"created_at": "2022-09-04T14:42:22.228363Z",
"structure_string": "Sr4 Al6 Se1 O12\n1.0\n-4.697115 4.697115 4.697115\n4.697115 -4.697115 4.697115\n4.697115 4.697115 -4.697115\nSr Al Se O\n4 6 1 12\ndirect\n0.617412 0.617412 0.617412 Sr\n0.382588 0.000000 0.000000 Sr\n0.000000 0.382588 0.000000 Sr\n0.000000 0.000000 0.382588 Sr\n0.250000 0.750000 0.500000 Al\n0.750000 0.250000 0.500000 Al\n0.750000 0.500000 0.250000 Al\n0.250000 0.500000 0.750000 Al\n0.500000 0.250000 0.750000 Al\n0.500000 0.750000 0.250000 Al\n0.000000 0.000000 0.000000 Se\n0.692309 0.393585 0.393585 O\n0.307691 0.701277 0.701277 O\n0.000000 0.606415 0.298723 O\n0.393585 0.393585 0.692309 O\n0.000000 0.298723 0.606415 O\n0.701277 0.701277 0.307691 O\n0.606415 0.298723 0.000000 O\n0.298723 0.606415 0.000000 O\n0.393585 0.692309 0.393585 O\n0.298723 0.000000 0.606415 O\n0.606415 0.000000 0.298723 O\n0.701277 0.307691 0.701277 O\n",
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{
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"structure_string": "Nd4 Se4 O4\n1.0\n3.000789 -6.739074 0.000000\n3.000789 6.739074 0.000000\n0.000000 0.000000 5.998636\nNd Se O\n4 4 4\ndirect\n0.332499 0.667501 0.000000 Nd\n0.167501 0.832499 0.500000 Nd\n0.832499 0.167501 0.500000 Nd\n0.667501 0.332499 0.000000 Nd\n0.856549 0.856549 0.856226 Se\n0.356549 0.356549 0.643774 Se\n0.143451 0.143451 0.143774 Se\n0.643451 0.643451 0.356226 Se\n0.494702 0.994702 0.750000 O\n0.005298 0.505298 0.250000 O\n0.505298 0.005298 0.250000 O\n0.994702 0.494702 0.750000 O\n",
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"O"
],
"chemical_system": "Nd-O-Se",
"density": 6.548692773264159,
"density_atomic": 0.04946101864983253,
"volume": 242.61530246588705,
"volume_molar": 12.175529183162892,
"formula_full": "Nd4 Se4 O4",
"formula_reduced": "NdSeO",
"formula_anonymous": "ABC",
"energy": -87.34039376,
"energy_per_atom": -7.2783661466666665,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -82.70439376,
"band_gap": 0.3370999999999995,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003075,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:37.781000Z",
"spacegroup": 64
},
{
"id": "mp-1188625",
"created_at": "2022-09-04T14:42:22.103399Z",
"structure_string": "Lu1 Fe4 Cu3 O12\n1.0\n-3.718525 3.718525 3.718525\n3.718525 -3.718525 3.718525\n3.718525 3.718525 -3.718525\nLu Fe Cu O\n1 4 3 12\ndirect\n0.000000 0.000000 0.000000 Lu\n0.000000 0.000000 0.500000 Fe\n0.500000 0.000000 0.000000 Fe\n0.000000 0.500000 0.000000 Fe\n0.500000 0.500000 0.500000 Fe\n0.500000 0.000000 0.500000 Cu\n0.000000 0.500000 0.500000 Cu\n0.500000 0.500000 0.000000 Cu\n0.305981 0.141569 0.835589 O\n0.694019 0.858431 0.164411 O\n0.694019 0.529608 0.835589 O\n0.305981 0.470392 0.164411 O\n0.141569 0.835589 0.305981 O\n0.858431 0.164411 0.694019 O\n0.529608 0.835589 0.694019 O\n0.470392 0.164411 0.305981 O\n0.835589 0.305981 0.141569 O\n0.164411 0.694019 0.858431 O\n0.835589 0.694019 0.529608 O\n0.164411 0.305981 0.470392 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Lu",
"Fe",
"Cu",
"O"
],
"chemical_system": "Cu-Fe-Lu-O",
"density": 6.305444073835258,
"density_atomic": 0.09724289673807929,
"volume": 205.67054942706383,
"volume_molar": 6.192884994181579,
"formula_full": "Lu1 Fe4 Cu3 O12",
"formula_reduced": "LuFe4(CuO4)3",
"formula_anonymous": "AB3C4D12",
"energy": -142.71511388,
"energy_per_atom": -7.135755693999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -125.44711388,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 19.929927,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:47.018000Z",
"spacegroup": 204
}
]
}