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{
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{
"id": "mp-632657",
"created_at": "2022-09-04T14:48:05.778865Z",
"structure_string": "Zr2 N2 Cl2\n1.0\n1.725959 -2.989450 0.000000\n1.725959 2.989450 0.000000\n0.000000 0.000000 12.234110\nZr N Cl\n2 2 2\ndirect\n0.000000 0.000000 0.816690 Zr\n0.000000 0.000000 0.183310 Zr\n0.666667 0.333333 0.868523 N\n0.333333 0.666667 0.131477 N\n0.333333 0.666667 0.663220 Cl\n0.666667 0.333333 0.336780 Cl\n",
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{
"id": "mp-1204146",
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"structure_string": "H4 Xe4 N4 O12 F8\n1.0\n17.867375 0.000000 0.000000\n0.000000 6.157664 0.000000\n0.000000 0.000000 5.041987\nH Xe N O F\n4 4 4 12 8\ndirect\n0.240580 0.750000 0.529518 H\n0.740580 0.750000 0.970482 H\n0.759420 0.250000 0.470482 H\n0.259420 0.250000 0.029518 H\n0.413264 0.750000 0.796753 Xe\n0.913264 0.750000 0.703247 Xe\n0.586736 0.250000 0.203247 Xe\n0.086736 0.250000 0.296753 Xe\n0.174119 0.750000 0.829565 N\n0.674119 0.750000 0.670435 N\n0.825881 0.250000 0.170435 N\n0.325881 0.250000 0.329565 N\n0.108788 0.750000 0.898128 O\n0.608788 0.750000 0.601872 O\n0.891212 0.250000 0.101872 O\n0.391212 0.250000 0.398128 O\n0.184719 0.750000 0.554752 O\n0.684719 0.750000 0.945248 O\n0.815281 0.250000 0.445248 O\n0.315281 0.250000 0.054752 O\n0.230493 0.750000 0.969830 O\n0.730493 0.750000 0.530170 O\n0.769507 0.250000 0.030170 O\n0.269507 0.250000 0.469830 O\n0.334358 0.750000 0.481485 F\n0.834358 0.750000 0.018515 F\n0.665642 0.250000 0.518515 F\n0.165642 0.250000 0.981485 F\n0.488094 0.750000 0.105843 F\n0.988094 0.750000 0.394157 F\n0.511906 0.250000 0.894157 F\n0.011906 0.250000 0.605843 F\n",
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],
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"density_atomic": 0.05768614494284655,
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"volume_molar": 10.439492474261419,
"formula_full": "H4 Xe4 N4 O12 F8",
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"energy": -149.01922798,
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"updated_at": "2021-11-28T01:38:29.173000Z",
"spacegroup": 62
},
{
"id": "mp-1180803",
"created_at": "2022-09-04T14:48:05.780553Z",
"structure_string": "Li18 C18 O36\n1.0\n7.795628 -13.502424 0.000000\n7.795628 13.502424 0.000000\n0.000000 0.000000 5.574097\nLi C O\n18 18 36\ndirect\n0.196666 0.535573 0.270990 Li\n0.338908 0.803334 0.270990 Li\n0.464427 0.661092 0.270990 Li\n0.803334 0.464427 0.770990 Li\n0.661092 0.196666 0.770990 Li\n0.535573 0.338908 0.770990 Li\n0.021785 0.296591 0.553397 Li\n0.274805 0.978215 0.553397 Li\n0.703409 0.725195 0.553397 Li\n0.978215 0.703409 0.053397 Li\n0.725195 0.021785 0.053397 Li\n0.296591 0.274805 0.053397 Li\n0.859822 0.665185 0.522439 Li\n0.805363 0.140178 0.522439 Li\n0.334815 0.194637 0.522439 Li\n0.140178 0.334815 0.022439 Li\n0.194637 0.859822 0.022439 Li\n0.665185 0.805363 0.022439 Li\n0.146185 0.493289 0.750742 C\n0.347104 0.853815 0.750742 C\n0.506711 0.652896 0.750742 C\n0.853815 0.506711 0.250742 C\n0.652896 0.146185 0.250742 C\n0.493289 0.347104 0.250742 C\n0.867790 0.338355 0.713641 C\n0.470565 0.132210 0.713641 C\n0.661645 0.529435 0.713641 C\n0.132210 0.661645 0.213641 C\n0.529435 0.867790 0.213641 C\n0.338355 0.470565 0.213641 C\n0.977148 0.201730 0.040971 C\n0.224582 0.022852 0.040971 C\n0.798270 0.775418 0.040971 C\n0.022852 0.798270 0.540971 C\n0.775418 0.977148 0.540971 C\n0.201730 0.224582 0.540971 C\n0.123971 0.448413 0.553807 O\n0.324442 0.876029 0.553807 O\n0.551587 0.675558 0.553807 O\n0.876029 0.551587 0.053807 O\n0.675558 0.123971 0.053807 O\n0.448413 0.324442 0.053807 O\n0.859193 0.537455 0.461064 O\n0.678262 0.140807 0.461064 O\n0.462545 0.321738 0.461064 O\n0.140807 0.462545 0.961064 O\n0.321738 0.859193 0.961064 O\n0.537455 0.678262 0.961064 O\n0.787536 0.330534 0.779361 O\n0.542999 0.212464 0.779361 O\n0.669466 0.457001 0.779361 O\n0.212464 0.669466 0.279361 O\n0.457001 0.787536 0.279361 O\n0.330534 0.542999 0.279361 O\n0.888625 0.277301 0.624576 O\n0.388676 0.111375 0.624576 O\n0.722699 0.611324 0.624576 O\n0.111375 0.722699 0.124576 O\n0.611324 0.888625 0.124576 O\n0.277301 0.388676 0.124576 O\n0.798760 0.022158 0.344363 O\n0.223397 0.201240 0.344363 O\n0.977842 0.776603 0.344363 O\n0.201240 0.977842 0.844363 O\n0.776603 0.798760 0.844363 O\n0.022158 0.223397 0.844363 O\n0.009085 0.239130 0.243517 O\n0.230045 0.990915 0.243517 O\n0.760870 0.769955 0.243517 O\n0.990915 0.760870 0.743517 O\n0.769955 0.009085 0.743517 O\n0.239130 0.230045 0.743517 O\n",
"nsites": 72,
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"elements": [
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],
"chemical_system": "C-Li-O",
"density": 1.2977848107917123,
"density_atomic": 0.06135714318390209,
"volume": 1173.457502481801,
"volume_molar": 9.814897577532577,
"formula_full": "Li18 C18 O36",
"formula_reduced": "LiCO2",
"formula_anonymous": "ABC2",
"energy": -488.17690156,
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"updated_at": "2021-11-28T01:38:32.565000Z",
"spacegroup": 173
},
{
"id": "mp-1226894",
"created_at": "2022-09-04T14:48:05.782178Z",
"structure_string": "Cd1 In2 Se2 S2\n1.0\n-2.061968 -3.571434 0.000000\n2.061968 -3.571434 0.000000\n2.061968 1.190478 13.907862\nCd In Se S\n1 2 2 2\ndirect\n0.458816 0.770592 0.688223 Cd\n0.999064 0.000468 0.998597 In\n0.533569 0.233216 0.300353 In\n0.408924 0.295538 0.113386 Se\n0.601275 0.699363 0.901912 Se\n0.245773 0.877113 0.368659 S\n0.760579 0.119710 0.640869 S\n",
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},
{
"id": "mp-685514",
"created_at": "2022-09-04T14:48:05.782770Z",
"structure_string": "K14 Mo72 S88\n1.0\n7.912681 -0.000057 10.568535\n-0.035048 18.735920 49.393509\n-0.017485 -0.000056 24.696774\nK Mo S\n14 72 88\ndirect\n0.052581 -0.000001 0.052634 K\n0.052621 0.249981 0.052644 K\n0.449210 -0.000005 0.449252 K\n0.447244 0.250198 0.447011 K\n0.552618 0.250012 0.552581 K\n0.947753 0.000013 0.947118 K\n0.052651 0.750012 0.052575 K\n0.447779 0.499985 0.447162 K\n0.552577 0.499997 0.552633 K\n0.947255 0.249816 0.947774 K\n0.447035 0.749852 0.447799 K\n0.552665 0.749970 0.552656 K\n0.949200 0.500015 0.949214 K\n0.947036 0.750147 0.947211 K\n0.026567 0.045122 0.176974 Mo\n0.355977 0.037044 0.028346 Mo\n0.250048 0.083723 0.082561 Mo\n0.143084 0.037194 0.323390 Mo\n0.471691 0.044945 0.143731 Mo\n0.028144 0.294782 0.176790 Mo\n0.176896 0.167324 0.357475 Mo\n0.357325 0.287054 0.027287 Mo\n0.082519 0.208229 0.417281 Mo\n0.250214 0.333524 0.082780 Mo\n0.418267 0.207881 0.250051 Mo\n0.142084 0.287322 0.324412 Mo\n0.323319 0.167750 0.472169 Mo\n0.472391 0.294988 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},
{
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"nelements": 4,
"elements": [
"Pr",
"Zr",
"P",
"O"
],
"chemical_system": "O-P-Pr-Zr",
"density": 3.1811723999291144,
"density_atomic": 0.0645620394116727,
"volume": 1610.8536989802244,
"volume_molar": 9.327680499063058,
"formula_full": "Pr2 Zr12 P18 O72",
"formula_reduced": "PrZr6(PO4)9",
"formula_anonymous": "AB6C9D36",
"energy": -902.76833591,
"energy_per_atom": -8.680464768365384,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -853.30433591,
"band_gap": 3.7127,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.1301256,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:17.988000Z",
"spacegroup": 165
}
]
}