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{
"id": "mp-27027",
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"structure_string": "Li6 Fe6 P8 O32\n1.0\n8.131735 0.000000 0.000000\n0.000000 7.755380 0.000000\n0.000000 0.935781 10.110686\nLi Fe P O\n6 6 8 32\ndirect\n0.361617 0.637463 0.920667 Li\n0.631619 0.846383 0.336019 Li\n0.131619 0.153617 0.663981 Li\n0.863574 0.341148 0.583873 Li\n0.861617 0.362537 0.079333 Li\n0.363574 0.658852 0.416127 Li\n0.639348 0.852139 0.829560 Fe\n0.139348 0.147861 0.170440 Fe\n0.517993 0.262330 0.131329 Fe\n0.485401 0.277484 0.620809 Fe\n0.985401 0.722516 0.379191 Fe\n0.017993 0.737670 0.868671 Fe\n0.198283 0.548751 0.145965 P\n0.698283 0.451249 0.854035 P\n0.686601 0.451054 0.360043 P\n0.302618 0.049861 0.888994 P\n0.314075 0.055271 0.396133 P\n0.802618 0.950139 0.111006 P\n0.186601 0.548946 0.639957 P\n0.814075 0.944729 0.603867 P\n0.698283 0.363828 0.226854 O\n0.797285 0.873897 0.972976 O\n0.425702 0.900906 0.406760 O\n0.806364 0.853085 0.475528 O\n0.863007 0.805847 0.723146 O\n0.862030 0.808059 0.215956 O\n0.136795 0.681470 0.032163 O\n0.131588 0.691822 0.530182 O\n0.198283 0.636172 0.773146 O\n0.579807 0.611483 0.844502 O\n0.190628 0.632413 0.277180 O\n0.572158 0.603919 0.345855 O\n0.871003 0.510065 0.897259 O\n0.371003 0.489935 0.102741 O\n0.365521 0.498202 0.599159 O\n0.865521 0.501798 0.400841 O\n0.633323 0.017524 0.151231 O\n0.690628 0.367587 0.722820 O\n0.636795 0.318530 0.967837 O\n0.079807 0.388517 0.155498 O\n0.072158 0.396081 0.654145 O\n0.631588 0.308178 0.469818 O\n0.362030 0.191941 0.784044 O\n0.297285 0.126103 0.027024 O\n0.363007 0.194153 0.276854 O\n0.929392 0.101928 0.097227 O\n0.306364 0.146915 0.524472 O\n0.925702 0.099094 0.593240 O\n0.133323 0.982476 0.848769 O\n0.635984 0.991383 0.656349 O\n0.135984 0.008617 0.343651 O\n0.429392 0.898072 0.902773 O\n",
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{
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"created_at": "2022-09-04T14:48:15.149873Z",
"structure_string": "Cr1 H5 O4\n1.0\n3.092893 0.000000 0.000000\n0.000000 4.365478 0.000000\n0.000000 1.157454 5.745653\nCr H O\n1 5 4\ndirect\n0.500000 0.952205 0.543489 Cr\n0.259169 0.369409 0.785828 H\n0.740831 0.369409 0.785828 H\n0.500000 0.946635 0.082061 H\n0.000000 0.425484 0.474924 H\n0.500000 0.581935 0.213924 H\n0.000000 0.672280 0.671628 O\n0.000000 0.233190 0.405025 O\n0.500000 0.202341 0.819743 O\n0.500000 0.798312 0.234617 O\n",
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"volume": 77.57755599591638,
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"formula_full": "Cr1 H5 O4",
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"formula_anonymous": "AB4C5",
"energy": -60.68065323,
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},
{
"id": "mp-13863",
"created_at": "2022-09-04T14:48:15.152062Z",
"structure_string": "Ba4 Ge4 O12\n1.0\n4.681983 0.000000 0.000000\n0.000000 5.816147 0.000000\n0.000000 0.000000 13.103379\nBa Ge O\n4 4 12\ndirect\n0.276908 0.818348 0.860971 Ba\n0.776908 0.681652 0.139029 Ba\n0.723092 0.318348 0.639029 Ba\n0.223092 0.181652 0.360971 Ba\n0.821312 0.309335 0.923908 Ge\n0.321312 0.190665 0.076092 Ge\n0.178688 0.809335 0.576092 Ge\n0.678688 0.690665 0.423908 Ge\n0.764359 0.604565 0.912447 O\n0.264359 0.895435 0.087553 O\n0.235641 0.104565 0.587553 O\n0.735641 0.395435 0.412447 O\n0.750775 0.120911 0.824014 O\n0.250775 0.379089 0.175986 O\n0.249225 0.620911 0.675986 O\n0.749225 0.879089 0.324014 O\n0.294170 0.717073 0.449248 O\n0.794170 0.782927 0.550752 O\n0.705830 0.217073 0.050752 O\n0.205830 0.282927 0.949248 O\n",
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"formula_full": "Ba4 Ge4 O12",
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{
"id": "mp-1184601",
"created_at": "2022-09-04T14:48:15.196396Z",
"structure_string": "Hf1 Zr1 Ru2\n1.0\n0.000000 3.268358 3.268358\n3.268358 0.000000 3.268358\n3.268358 3.268358 0.000000\nHf Zr Ru\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Hf\n0.000000 0.000000 0.000000 Zr\n0.250000 0.250000 0.250000 Ru\n0.750000 0.750000 0.750000 Ru\n",
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"formula_full": "Hf1 Zr1 Ru2",
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"updated_at": "2021-11-28T01:38:47.442000Z",
"spacegroup": 225
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{
"id": "mp-556125",
"created_at": "2022-09-04T14:48:15.227560Z",
"structure_string": "Na8 B4 H4 O12\n1.0\n3.543701 0.000000 0.000000\n0.000000 8.684845 0.000000\n0.000000 0.000000 9.955422\nNa B H O\n8 4 4 12\ndirect\n0.250000 0.072055 0.396549 Na\n0.750000 0.927945 0.603451 Na\n0.750000 0.327500 0.553314 Na\n0.750000 0.427945 0.896549 Na\n0.750000 0.827500 0.946686 Na\n0.250000 0.172500 0.053314 Na\n0.250000 0.672500 0.446686 Na\n0.250000 0.572055 0.103451 Na\n0.250000 0.137351 0.758816 B\n0.250000 0.637351 0.741184 B\n0.750000 0.862649 0.241184 B\n0.750000 0.362649 0.258816 B\n0.250000 0.903118 0.771323 H\n0.250000 0.403118 0.728677 H\n0.750000 0.596882 0.271323 H\n0.750000 0.096882 0.228677 H\n0.750000 0.003759 0.163032 O\n0.250000 0.128488 0.621816 O\n0.250000 0.996241 0.836968 O\n0.750000 0.871512 0.378184 O\n0.250000 0.270879 0.831646 O\n0.250000 0.496241 0.663032 O\n0.750000 0.729121 0.168354 O\n0.250000 0.628488 0.878184 O\n0.750000 0.229121 0.331646 O\n0.750000 0.371512 0.121816 O\n0.750000 0.503759 0.336968 O\n0.250000 0.770879 0.668354 O\n",
"nsites": 28,
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"elements": [
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],
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{
"id": "mp-1174213",
"created_at": "2022-09-04T14:48:15.237329Z",
"structure_string": "Li6 Co4 O10\n1.0\n2.935650 0.000000 0.000000\n-1.016518 7.642955 0.000000\n-0.081944 -2.086680 7.906681\nLi Co O\n6 4 10\ndirect\n0.688221 0.398912 0.594309 Li\n0.908614 0.806140 0.212318 Li\n0.091386 0.193860 0.787682 Li\n0.311779 0.601088 0.405691 Li\n0.500000 0.000000 0.000000 Li\n0.500000 0.000000 0.500000 Li\n0.906399 0.807172 0.687901 Co\n0.093601 0.192828 0.312099 Co\n0.307118 0.599661 0.895724 Co\n0.692882 0.400339 0.104276 Co\n0.288481 0.617201 0.657156 O\n0.470682 0.012341 0.251219 O\n0.693291 0.410445 0.855617 O\n0.900374 0.798248 0.472412 O\n0.098982 0.213918 0.072532 O\n0.099626 0.201752 0.527588 O\n0.306709 0.589555 0.144383 O\n0.529318 0.987659 0.748781 O\n0.711519 0.382799 0.342844 O\n0.901018 0.786082 0.927468 O\n",
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"formula_full": "Li6 Co4 O10",
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{
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"structure_string": "Nb6 Cd1 Se8\n1.0\n0.000036 -0.000037 -3.469623\n-10.224564 0.000951 -0.000010\n-5.113193 8.853266 0.000108\nNb Cd Se\n6 1 8\ndirect\n0.749810 0.379886 0.512995 Nb\n0.749842 0.107091 0.379904 Nb\n0.749818 0.513030 0.107109 Nb\n0.250190 0.620114 0.487005 Nb\n0.250158 0.892909 0.620096 Nb\n0.250182 0.486970 0.892891 Nb\n0.500000 0.000000 0.000000 Cd\n0.750262 0.062402 0.657167 Se\n0.750274 0.280559 0.062360 Se\n0.750241 0.657204 0.280490 Se\n0.249738 0.937598 0.342833 Se\n0.249726 0.719441 0.937640 Se\n0.249759 0.342796 0.719510 Se\n0.750414 0.666678 0.666725 Se\n0.249586 0.333322 0.333275 Se\n",
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{
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{
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"structure_string": "La1 Fe4 Sb12\n1.0\n-4.593442 4.593442 4.593442\n4.593442 -4.593442 4.593442\n4.593442 4.593442 -4.593442\nLa Fe Sb\n1 4 12\ndirect\n0.000000 0.000000 0.000000 La\n0.500000 0.500000 0.500000 Fe\n0.500000 0.000000 0.000000 Fe\n0.000000 0.500000 0.000000 Fe\n0.000000 0.000000 0.500000 Fe\n0.172013 0.836994 0.335019 Sb\n0.163006 0.335019 0.498026 Sb\n0.664981 0.827987 0.163006 Sb\n0.664981 0.501974 0.836994 Sb\n0.501974 0.836994 0.664981 Sb\n0.827987 0.163006 0.664981 Sb\n0.335019 0.172013 0.836994 Sb\n0.836994 0.335019 0.172013 Sb\n0.498026 0.163006 0.335019 Sb\n0.335019 0.498026 0.163006 Sb\n0.163006 0.664981 0.827987 Sb\n0.836994 0.664981 0.501974 Sb\n",
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{
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{
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"structure_string": "Ba2 Er2 Cu2 S6\n1.0\n2.002218 -6.793898 0.000000\n2.002218 6.793898 0.000000\n0.000000 0.000000 10.179682\nBa Er Cu S\n2 2 2 6\ndirect\n0.255386 0.744614 0.250000 Ba\n0.744614 0.255386 0.750000 Ba\n0.000000 0.000000 0.500000 Er\n0.000000 0.000000 0.000000 Er\n0.468418 0.531582 0.750000 Cu\n0.531582 0.468418 0.250000 Cu\n0.065827 0.934173 0.750000 S\n0.934173 0.065827 0.250000 S\n0.369752 0.630248 0.561992 S\n0.369752 0.630248 0.938008 S\n0.630248 0.369752 0.061992 S\n0.630248 0.369752 0.438008 S\n",
"nsites": 12,
"nelements": 4,
"elements": [
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"Er",
"Cu",
"S"
],
"chemical_system": "Ba-Cu-Er-S",
"density": 5.568118129501339,
"density_atomic": 0.04332979709009328,
"volume": 276.9456772449004,
"volume_molar": 13.898382093685994,
"formula_full": "Ba2 Er2 Cu2 S6",
"formula_reduced": "BaErCuS3",
"formula_anonymous": "ABCD3",
"energy": -69.49440877,
"energy_per_atom": -5.791200730833334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -66.47640877,
"band_gap": 1.1574999999999998,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 5.44e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:44.724000Z",
"spacegroup": 63
},
{
"id": "mp-554048",
"created_at": "2022-09-04T14:48:15.181634Z",
"structure_string": "Na2 Ag2 N4 O8\n1.0\n0.000000 5.368114 5.597524\n4.119804 0.000000 5.597524\n4.119804 5.368114 0.000000\nNa Ag N O\n2 2 4 8\ndirect\n0.250000 0.250000 0.250000 Na\n0.500000 0.500000 0.500000 Na\n0.750000 0.750000 0.750000 Ag\n0.000000 0.000000 0.000000 Ag\n0.480471 0.019529 0.480471 N\n0.019530 0.480471 0.019529 N\n0.201973 0.798027 0.201973 N\n0.798027 0.201973 0.798027 N\n0.223190 0.598816 0.303366 O\n0.489733 0.827417 0.598806 O\n0.874628 0.303366 0.598816 O\n0.827417 0.489733 0.084044 O\n0.084044 0.598806 0.827417 O\n0.303366 0.874628 0.223190 O\n0.598816 0.223190 0.874628 O\n0.598806 0.084044 0.489733 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
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"N",
"O"
],
"chemical_system": "Ag-N-Na-O",
"density": 2.9895405778453283,
"density_atomic": 0.06462428298349389,
"volume": 247.5849519922204,
"volume_molar": 9.318696443468712,
"formula_full": "Na2 Ag2 N4 O8",
"formula_reduced": "NaAg(NO2)2",
"formula_anonymous": "ABC2D4",
"energy": -95.16235421,
"energy_per_atom": -5.947647138125,
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"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -89.66635421,
"band_gap": 1.8723,
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"is_magnetic": false,
"total_magnetization": 0.0025096,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:36.496000Z",
"spacegroup": 22
}
]
}