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{
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{
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{
"id": "mp-26389",
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"structure_string": "Li4 Nb8 P12 O48\n1.0\n8.979657 0.000000 0.000000\n0.000000 8.866143 0.000000\n0.000000 8.677325 12.390561\nLi Nb P O\n4 8 12 48\ndirect\n0.775182 0.969229 0.323416 Li\n0.224818 0.030771 0.676584 Li\n0.275182 0.030771 0.176584 Li\n0.724818 0.969229 0.823416 Li\n0.970579 0.370091 0.380274 Nb\n0.456911 0.857438 0.387389 Nb\n0.956911 0.142562 0.112611 Nb\n0.029421 0.629909 0.619726 Nb\n0.529421 0.370091 0.880274 Nb\n0.543089 0.142562 0.612611 Nb\n0.043089 0.857438 0.887389 Nb\n0.470579 0.629909 0.119726 Nb\n0.398871 0.032235 0.855425 P\n0.880605 0.245989 0.853571 P\n0.749606 0.543693 0.491259 P\n0.249606 0.456307 0.008741 P\n0.898871 0.967765 0.644575 P\n0.601129 0.967765 0.144575 P\n0.619395 0.245989 0.353571 P\n0.250394 0.456307 0.508741 P\n0.101129 0.032235 0.355425 P\n0.750394 0.543693 0.991259 P\n0.380605 0.754011 0.646429 P\n0.119395 0.754011 0.146429 P\n0.480019 0.940926 0.226834 O\n0.331440 0.485148 0.087599 O\n0.977942 0.411619 0.770640 O\n0.142359 0.445202 0.434045 O\n0.104286 0.202262 0.358213 O\n0.831440 0.514852 0.412401 O\n0.832408 0.730958 0.922203 O\n0.745307 0.996458 0.680247 O\n0.895714 0.797738 0.641787 O\n0.861572 0.386037 0.061562 O\n0.557231 0.142527 0.034440 O\n0.980019 0.059074 0.273166 O\n0.522058 0.411619 0.270640 O\n0.254693 0.003542 0.319753 O\n0.926144 0.185027 0.967559 O\n0.642359 0.554798 0.065955 O\n0.638428 0.386037 0.561562 O\n0.787289 0.293706 0.333388 O\n0.168560 0.485148 0.587599 O\n0.019981 0.940926 0.726834 O\n0.442769 0.857473 0.965560 O\n0.477942 0.588381 0.729360 O\n0.942769 0.142527 0.534440 O\n0.904902 0.084494 0.842357 O\n0.073856 0.814973 0.032441 O\n0.357641 0.445202 0.934045 O\n0.138428 0.613963 0.938438 O\n0.287289 0.706294 0.166612 O\n0.167592 0.269042 0.077797 O\n0.519981 0.059074 0.773166 O\n0.667592 0.730958 0.422203 O\n0.245307 0.003542 0.819753 O\n0.712711 0.293706 0.833388 O\n0.604286 0.797738 0.141787 O\n0.395714 0.202262 0.858213 O\n0.095098 0.915506 0.157643 O\n0.057231 0.857473 0.465560 O\n0.332408 0.269042 0.577797 O\n0.573856 0.185027 0.467559 O\n0.595098 0.084494 0.342357 O\n0.361572 0.613963 0.438438 O\n0.404902 0.915506 0.657643 O\n0.022058 0.588381 0.229360 O\n0.212711 0.706294 0.666612 O\n0.754693 0.996458 0.180247 O\n0.426144 0.814973 0.532441 O\n0.668560 0.514852 0.912401 O\n0.857641 0.554798 0.565955 O\n",
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"formula_full": "Li4 Nb8 P12 O48",
"formula_reduced": "LiNb2(PO4)3",
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},
{
"id": "mp-752525",
"created_at": "2022-09-04T14:48:17.445969Z",
"structure_string": "Li4 Ag4 F8\n1.0\n5.725919 2.851501 0.000000\n-5.725919 2.851501 0.000000\n0.000000 0.118128 6.711003\nLi Ag F\n4 4 8\ndirect\n0.578094 0.939790 0.641909 Li\n0.939790 0.578094 0.141909 Li\n0.060210 0.421906 0.858091 Li\n0.421906 0.060210 0.358091 Li\n0.664301 0.797797 0.056657 Ag\n0.202203 0.335699 0.443343 Ag\n0.797797 0.664301 0.556657 Ag\n0.335699 0.202203 0.943343 Ag\n0.579223 0.883766 0.367811 F\n0.097177 0.902823 0.250000 F\n0.396022 0.603978 0.750000 F\n0.116234 0.420777 0.132189 F\n0.883766 0.579223 0.867811 F\n0.603978 0.396022 0.250000 F\n0.902823 0.097177 0.750000 F\n0.420777 0.116234 0.632189 F\n",
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"formula_full": "Li4 Ag4 F8",
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},
{
"id": "mp-1519691",
"created_at": "2022-09-04T14:48:17.455317Z",
"structure_string": "Ba1 Na1 La1 W1 O6\n1.0\n-0.000000 -4.323739 -4.323739\n4.323739 0.000000 -4.323739\n4.323739 -4.323739 -0.000000\nBa Na La W O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Na\n-0.000000 -0.000000 0.000000 La\n0.500000 0.500000 0.500000 W\n0.726236 0.273764 0.273764 O\n0.273764 0.726236 0.726236 O\n0.726236 0.273764 0.726236 O\n0.273764 0.726236 0.273764 O\n0.726236 0.726236 0.273764 O\n0.273764 0.273764 0.726236 O\n",
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],
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"formula_full": "Ba1 Na1 La1 W1 O6",
"formula_reduced": "BaNaLaWO6",
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"spacegroup": 216
},
{
"id": "mp-1006884",
"created_at": "2022-09-04T14:48:17.458557Z",
"structure_string": "Co1 Mo1\n1.0\n2.999744 0.000000 0.000000\n0.000000 2.999744 0.000000\n0.000000 0.000000 2.999744\nCo Mo\n1 1\ndirect\n0.500000 0.500000 0.500000 Co\n0.000000 0.000000 0.000000 Mo\n",
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"density": 9.52736437740474,
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{
"id": "mp-775258",
"created_at": "2022-09-04T14:48:17.463392Z",
"structure_string": "Li8 Mn2 Fe6 B8 O24\n1.0\n5.242123 0.000000 0.000000\n0.133936 6.024499 0.000000\n0.136414 2.356123 15.962138\nLi Mn Fe B O\n8 2 6 8 24\ndirect\n0.842650 0.815901 0.138300 Li\n0.157350 0.184099 0.861700 Li\n0.651619 0.934821 0.612824 Li\n0.348381 0.065179 0.387176 Li\n0.655463 0.438795 0.108278 Li\n0.344537 0.561205 0.891722 Li\n0.847935 0.316958 0.639763 Li\n0.152065 0.683042 0.360237 Li\n0.670470 0.520305 0.291642 Mn\n0.329530 0.479695 0.708358 Mn\n0.662963 0.022873 0.792358 Fe\n0.170408 0.780852 0.536836 Fe\n0.337037 0.977127 0.207642 Fe\n0.162630 0.273619 0.042603 Fe\n0.829592 0.219148 0.463164 Fe\n0.837370 0.726381 0.957397 Fe\n0.327106 0.789809 0.045913 B\n0.830137 0.036112 0.296387 B\n0.672894 0.210191 0.954087 B\n0.169863 0.963888 0.703613 B\n0.829281 0.535535 0.797818 B\n0.327747 0.286885 0.544633 B\n0.170719 0.464465 0.202182 B\n0.672253 0.713115 0.455367 B\n0.587084 0.762969 0.055920 O\n0.182263 0.917775 0.096010 O\n0.704112 0.928006 0.238233 O\n0.295888 0.071994 0.761767 O\n0.791782 0.828215 0.512822 O\n0.817737 0.082225 0.903990 O\n0.313601 0.835261 0.653698 O\n0.089507 0.009047 0.306829 O\n0.412916 0.237031 0.944080 O\n0.910493 0.990953 0.693171 O\n0.686399 0.164739 0.346302 O\n0.208218 0.171785 0.487178 O\n0.797125 0.319425 0.012028 O\n0.320142 0.334525 0.153662 O\n0.088718 0.511118 0.810831 O\n0.587496 0.263254 0.557735 O\n0.911282 0.488882 0.189169 O\n0.679858 0.665475 0.846338 O\n0.181492 0.420088 0.591984 O\n0.202875 0.680575 0.987972 O\n0.711488 0.426427 0.738572 O\n0.288512 0.573573 0.261428 O\n0.818508 0.579912 0.408016 O\n0.412504 0.736746 0.442265 O\n",
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"formula_full": "Li8 Mn2 Fe6 B8 O24",
"formula_reduced": "Li4MnFe3(BO3)4",
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{
"id": "mp-753185",
"created_at": "2022-09-04T14:48:17.467285Z",
"structure_string": "Li3 Fe5 Ni2 O12\n1.0\n4.409038 2.610284 0.000000\n-4.409038 2.610284 0.000000\n0.000000 1.455391 9.589246\nLi Fe Ni O\n3 5 2 12\ndirect\n0.670153 0.850630 0.746413 Li\n0.149370 0.329847 0.253587 Li\n0.082667 0.917333 0.500000 Li\n0.921124 0.078876 0.000000 Fe\n0.579940 0.420060 0.000000 Fe\n0.426845 0.573155 0.500000 Fe\n0.496503 0.996341 0.254310 Fe\n0.003659 0.503497 0.745690 Fe\n0.746685 0.253315 0.500000 Ni\n0.244676 0.755324 0.000000 Ni\n0.855255 0.348870 0.121862 O\n0.651130 0.144745 0.878138 O\n0.931837 0.765808 0.880064 O\n0.720605 0.536960 0.608022 O\n0.463040 0.279395 0.391978 O\n0.771986 0.983579 0.385875 O\n0.547964 0.731808 0.116040 O\n0.234192 0.068163 0.119936 O\n0.369668 0.821590 0.622030 O\n0.268192 0.452036 0.883960 O\n0.016421 0.228014 0.614124 O\n0.178410 0.630332 0.377970 O\n",
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"formula_full": "Li3 Fe5 Ni2 O12",
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{
"id": "mp-746820",
"created_at": "2022-09-04T14:48:17.502775Z",
"structure_string": "Ni1 H6 S2 O12\n1.0\n6.279826 0.000000 0.000000\n0.773926 6.276062 0.000000\n2.559675 2.124239 8.262801\nNi H S O\n1 6 2 12\ndirect\n0.000000 0.000000 0.000000 Ni\n0.866173 0.862266 0.441804 H\n0.133827 0.137734 0.558196 H\n0.714080 0.046724 0.287855 H\n0.285920 0.953276 0.712145 H\n0.282135 0.761511 0.142111 H\n0.717865 0.238489 0.857889 H\n0.642110 0.499765 0.557244 S\n0.357890 0.500235 0.442756 S\n0.874854 0.068762 0.235208 O\n0.125146 0.931238 0.764792 O\n0.203597 0.810961 0.055804 O\n0.796403 0.189039 0.944196 O\n0.984931 0.962976 0.358481 O\n0.015069 0.037024 0.641519 O\n0.828805 0.409741 0.449710 O\n0.171195 0.590259 0.550290 O\n0.559649 0.365092 0.721759 O\n0.440351 0.634908 0.278241 O\n0.646835 0.736590 0.546711 O\n0.353165 0.263410 0.453289 O\n",
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{
"id": "mp-1028079",
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"structure_string": "Ce1 Mg14 Zn1\n1.0\n6.531471 0.090719 0.000000\n-3.187171 5.520341 0.000000\n0.000000 0.000000 10.286205\nCe Mg Zn\n1 14 1\ndirect\n0.148229 0.824114 0.125000 Ce\n0.162216 0.331108 0.625000 Mg\n0.166854 0.833427 0.625000 Mg\n0.642710 0.331964 0.125000 Mg\n0.665714 0.328871 0.625000 Mg\n0.642710 0.810745 0.125000 Mg\n0.665714 0.836843 0.625000 Mg\n0.337718 0.171830 0.379142 Mg\n0.337718 0.171830 0.870858 Mg\n0.337718 0.665889 0.379142 Mg\n0.337718 0.665889 0.870858 Mg\n0.846999 0.173500 0.356973 Mg\n0.846999 0.173500 0.893027 Mg\n0.830419 0.665210 0.384641 Mg\n0.830419 0.665210 0.865359 Mg\n0.200144 0.350071 0.125000 Zn\n",
"nsites": 16,
"nelements": 3,
"elements": [
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"Mg",
"Zn"
],
"chemical_system": "Ce-Mg-Zn",
"density": 2.4242521896412588,
"density_atomic": 0.04279757177344033,
"volume": 373.85298597546625,
"volume_molar": 14.071220656816022,
"formula_full": "Ce1 Mg14 Zn1",
"formula_reduced": "CeMg14Zn",
"formula_anonymous": "ABC14",
"energy": -29.17054035,
"energy_per_atom": -1.823158771875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -29.17054035,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:38:41.460000Z",
"spacegroup": 38
},
{
"id": "mp-977360",
"created_at": "2022-09-04T14:48:17.511314Z",
"structure_string": "Ac1 F3\n1.0\n0.000000 3.021662 3.021662\n3.021662 0.000000 3.021662\n3.021662 3.021662 0.000000\nAc F\n1 3\ndirect\n0.000000 0.000000 0.000000 Ac\n0.250000 0.250000 0.250000 F\n0.750000 0.750000 0.750000 F\n0.500000 0.500000 0.500000 F\n",
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"elements": [
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"chemical_system": "Ac-F",
"density": 8.546582069007446,
"density_atomic": 0.07249237806050848,
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"formula_full": "Ac1 F3",
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"energy_uncorrected": -26.11198723,
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"total_magnetization": 4.11e-05,
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"updated_at": "2021-11-28T01:38:49.250000Z",
"spacegroup": 225
},
{
"id": "mp-753355",
"created_at": "2022-09-04T14:48:17.512872Z",
"structure_string": "Ce5 Y2 O13\n1.0\n22.327205 -1.915455 0.000000\n22.327205 1.915455 0.000000\n22.162878 0.000000 3.313593\nCe Y O\n5 2 13\ndirect\n0.572089 0.572089 0.572089 Ce\n0.857756 0.857756 0.857756 Ce\n0.143453 0.143453 0.143453 Ce\n0.429135 0.429135 0.429135 Ce\n0.715031 0.715031 0.715031 Ce\n0.001066 0.001066 0.001066 Y\n0.283736 0.283736 0.283736 Y\n0.607043 0.607043 0.607043 O\n0.969216 0.969216 0.969216 O\n0.892501 0.892501 0.892501 O\n0.535478 0.535478 0.535478 O\n0.249696 0.249696 0.249696 O\n0.178236 0.178236 0.178236 O\n0.821167 0.821167 0.821167 O\n0.749593 0.749593 0.749593 O\n0.106850 0.106850 0.106850 O\n0.463923 0.463923 0.463923 O\n0.035981 0.035981 0.035981 O\n0.392807 0.392807 0.392807 O\n0.673808 0.673808 0.673808 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
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"Y",
"O"
],
"chemical_system": "Ce-O-Y",
"density": 6.364978559853702,
"density_atomic": 0.07056584110840998,
"volume": 283.4232496325537,
"volume_molar": 8.534073519719282,
"formula_full": "Ce5 Y2 O13",
"formula_reduced": "Ce5Y2O13",
"formula_anonymous": "A2B5C13",
"energy": -184.83451834,
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"total_magnetization": 2.2e-06,
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"updated_at": "2021-11-28T01:39:01.857000Z",
"spacegroup": 160
}
]
}