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{
"id": "mp-1356094",
"created_at": "2022-09-04T14:40:06.416958Z",
"structure_string": "Ca8 Co4 N8\n1.0\n-4.174355 4.174355 5.978124\n4.174355 -4.174355 5.978124\n4.174355 4.174355 -5.978124\nCa Co N\n8 4 8\ndirect\n0.202459 0.996989 0.500000 Ca\n0.797541 0.003011 0.500000 Ca\n0.702459 0.202459 0.205470 Ca\n0.003011 0.503011 0.205470 Ca\n0.503011 0.297541 0.500000 Ca\n0.496989 0.702459 0.500000 Ca\n0.297541 0.797541 0.794530 Ca\n0.996989 0.496989 0.794530 Ca\n0.853233 0.646767 0.500000 Co\n0.146767 0.353233 0.500000 Co\n0.646767 0.146767 0.793534 Co\n0.353233 0.853233 0.206466 Co\n0.208894 0.708894 0.207454 N\n0.998560 0.791106 0.500000 N\n0.791106 0.291106 0.792546 N\n0.498560 0.998560 0.207454 N\n0.501440 0.001440 0.792546 N\n0.291106 0.498560 0.500000 N\n0.001440 0.208894 0.500000 N\n0.708894 0.501440 0.500000 N\n",
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{
"id": "mp-757582",
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"structure_string": "Li32 Fe8 P16 O72\n1.0\n6.720589 0.000000 0.000000\n0.000000 14.557644 0.000000\n0.000000 0.000000 14.760145\nLi Fe P O\n32 8 16 72\ndirect\n0.224019 0.998786 0.004874 Li\n0.724019 0.501214 0.004874 Li\n0.753067 0.752468 0.027557 Li\n0.253067 0.747532 0.027557 Li\n0.998530 0.372676 0.124701 Li\n0.498530 0.127324 0.124701 Li\n0.800856 0.978344 0.228358 Li\n0.300856 0.521656 0.228358 Li\n0.800856 0.478344 0.271642 Li\n0.300856 0.021656 0.271642 Li\n0.998530 0.872676 0.375299 Li\n0.498530 0.627324 0.375299 Li\n0.753067 0.252468 0.472443 Li\n0.253067 0.247532 0.472443 Li\n0.224019 0.498786 0.495126 Li\n0.724019 0.001214 0.495126 Li\n0.275981 0.998786 0.504874 Li\n0.775981 0.501214 0.504874 Li\n0.746933 0.752468 0.527557 Li\n0.246933 0.747532 0.527557 Li\n0.501470 0.372676 0.624701 Li\n0.001470 0.127324 0.624701 Li\n0.699144 0.978344 0.728358 Li\n0.199144 0.521656 0.728358 Li\n0.699144 0.478344 0.771642 Li\n0.199144 0.021656 0.771642 Li\n0.501470 0.872676 0.875299 Li\n0.001470 0.627324 0.875299 Li\n0.746933 0.252468 0.972443 Li\n0.246933 0.247532 0.972443 Li\n0.275981 0.498786 0.995126 Li\n0.775981 0.001214 0.995126 Li\n0.250681 0.751353 0.234910 Fe\n0.750681 0.748647 0.234910 Fe\n0.250681 0.251353 0.265090 Fe\n0.750681 0.248647 0.265090 Fe\n0.249319 0.751353 0.734910 Fe\n0.749319 0.748647 0.734910 Fe\n0.249319 0.251353 0.765090 Fe\n0.749319 0.248647 0.765090 Fe\n0.502568 0.895725 0.112792 P\n0.002568 0.604275 0.112792 P\n0.998852 0.139122 0.115527 P\n0.498852 0.360878 0.115527 P\n0.498852 0.860878 0.384473 P\n0.998852 0.639122 0.384473 P\n0.502568 0.395725 0.387208 P\n0.002568 0.104275 0.387208 P\n0.997432 0.895725 0.612792 P\n0.497432 0.604275 0.612792 P\n0.001148 0.360878 0.615527 P\n0.501148 0.139122 0.615527 P\n0.001148 0.860878 0.884473 P\n0.501148 0.639122 0.884473 P\n0.997432 0.395725 0.887208 P\n0.497432 0.104275 0.887208 P\n0.512229 0.912975 0.009654 O\n0.012229 0.587025 0.009654 O\n0.997295 0.213734 0.041533 O\n0.497295 0.286266 0.041533 O\n0.489162 0.460806 0.081061 O\n0.989162 0.039194 0.081061 O\n0.312915 0.837117 0.129916 O\n0.812915 0.662883 0.129916 O\n0.696505 0.840237 0.135903 O\n0.196505 0.659763 0.135903 O\n0.503524 0.985228 0.170241 O\n0.003524 0.514772 0.170241 O\n0.694435 0.352903 0.173403 O\n0.194435 0.147097 0.173403 O\n0.307326 0.351384 0.176383 O\n0.807326 0.148616 0.176383 O\n0.999800 0.797547 0.244314 O\n0.499800 0.702453 0.244314 O\n0.999800 0.297547 0.255686 O\n0.499800 0.202453 0.255686 O\n0.307326 0.851384 0.323617 O\n0.807326 0.648616 0.323617 O\n0.694435 0.852903 0.326597 O\n0.194435 0.647097 0.326597 O\n0.503524 0.485228 0.329759 O\n0.003524 0.014772 0.329759 O\n0.696505 0.340237 0.364097 O\n0.196505 0.159763 0.364097 O\n0.312915 0.337117 0.370084 O\n0.812915 0.162883 0.370084 O\n0.489162 0.960806 0.418939 O\n0.989162 0.539194 0.418939 O\n0.497295 0.786266 0.458467 O\n0.997295 0.713734 0.458467 O\n0.512229 0.412975 0.490346 O\n0.012229 0.087025 0.490346 O\n0.987771 0.912975 0.509654 O\n0.487771 0.587025 0.509654 O\n0.002705 0.286266 0.541533 O\n0.502705 0.213734 0.541533 O\n0.010838 0.460806 0.581061 O\n0.510838 0.039194 0.581061 O\n0.187085 0.837117 0.629916 O\n0.687085 0.662883 0.629916 O\n0.803495 0.840237 0.635903 O\n0.303495 0.659763 0.635903 O\n0.996476 0.985228 0.670241 O\n0.496476 0.514772 0.670241 O\n0.805565 0.352903 0.673403 O\n0.305565 0.147097 0.673403 O\n0.192674 0.351384 0.676383 O\n0.692674 0.148616 0.676383 O\n0.500200 0.797547 0.744314 O\n0.000200 0.702453 0.744314 O\n0.500200 0.297547 0.755686 O\n0.000200 0.202453 0.755686 O\n0.192674 0.851384 0.823617 O\n0.692674 0.648616 0.823617 O\n0.805565 0.852903 0.826597 O\n0.305565 0.647097 0.826597 O\n0.996476 0.485228 0.829759 O\n0.496476 0.014772 0.829759 O\n0.803495 0.340237 0.864097 O\n0.303495 0.159763 0.864097 O\n0.187085 0.337117 0.870084 O\n0.687085 0.162883 0.870084 O\n0.010838 0.960806 0.918939 O\n0.510838 0.539194 0.918939 O\n0.002705 0.786266 0.958467 O\n0.502705 0.713734 0.958467 O\n0.987771 0.412975 0.990346 O\n0.487771 0.087025 0.990346 O\n",
"nsites": 128,
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"elements": [
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"P",
"O"
],
"chemical_system": "Fe-Li-O-P",
"density": 2.6636385041579334,
"density_atomic": 0.08863819716390135,
"volume": 1444.0726920845934,
"volume_molar": 6.794069546410594,
"formula_full": "Li32 Fe8 P16 O72",
"formula_reduced": "Li4FeP2O9",
"formula_anonymous": "AB2C4D9",
"energy": -871.51614642,
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"updated_at": "2021-11-28T01:35:10.760000Z",
"spacegroup": 61
},
{
"id": "mp-851118",
"created_at": "2022-09-04T14:45:55.154524Z",
"structure_string": "K2 Na4 Li2 Zr4 Si24 O60\n1.0\n5.141790 -9.025529 0.000000\n5.141790 9.025529 0.000000\n0.000000 0.000000 14.662363\nK Na Li Zr Si O\n2 4 2 4 24 60\ndirect\n0.500000 0.500000 0.250000 K\n0.500000 0.500000 0.750000 K\n0.187516 0.840297 0.000000 Na\n0.159703 0.812484 0.500000 Na\n0.812484 0.159703 0.000000 Na\n0.840297 0.187516 0.500000 Na\n0.000000 0.000000 0.250000 Li\n0.000000 0.000000 0.750000 Li\n0.168900 0.831100 0.250000 Zr\n0.168900 0.831100 0.750000 Zr\n0.831100 0.168900 0.250000 Zr\n0.831100 0.168900 0.750000 Zr\n0.844013 0.619644 0.391393 Si\n0.844013 0.619644 0.608607 Si\n0.854587 0.730329 0.107681 Si\n0.854587 0.730329 0.892319 Si\n0.271624 0.622209 0.109371 Si\n0.271624 0.622209 0.890629 Si\n0.377791 0.728376 0.390629 Si\n0.377791 0.728376 0.609371 Si\n0.269671 0.145413 0.392319 Si\n0.269671 0.145413 0.607681 Si\n0.619644 0.844013 0.108607 Si\n0.619644 0.844013 0.891393 Si\n0.380356 0.155987 0.108607 Si\n0.380356 0.155987 0.891393 Si\n0.730329 0.854587 0.607681 Si\n0.730329 0.854587 0.392319 Si\n0.622209 0.271624 0.390629 Si\n0.622209 0.271624 0.609371 Si\n0.728376 0.377791 0.890629 Si\n0.728376 0.377791 0.109371 Si\n0.145413 0.269671 0.107681 Si\n0.145413 0.269671 0.892319 Si\n0.155987 0.380356 0.391393 Si\n0.155987 0.380356 0.608607 Si\n0.782572 0.552343 0.130223 O\n0.782572 0.552343 0.869777 O\n0.759646 0.715540 0.377015 O\n0.759646 0.715540 0.622985 O\n0.887675 0.626587 0.500000 O\n0.912344 0.760871 0.000000 O\n0.997307 0.683770 0.336752 O\n0.997307 0.683770 0.663248 O\n0.175725 0.681494 0.160557 O\n0.175725 0.681494 0.839443 O\n0.285201 0.550710 0.362083 O\n0.285201 0.550710 0.637917 O\n0.993228 0.836094 0.172459 O\n0.993228 0.836094 0.827541 O\n0.257764 0.648075 0.000000 O\n0.351925 0.742236 0.500000 O\n0.163906 0.006772 0.327541 O\n0.163906 0.006772 0.672459 O\n0.449290 0.714799 0.137917 O\n0.449290 0.714799 0.862083 O\n0.318506 0.824275 0.660557 O\n0.318506 0.824275 0.339443 O\n0.316230 0.002693 0.163248 O\n0.316230 0.002693 0.836752 O\n0.239129 0.087656 0.500000 O\n0.552343 0.782572 0.369777 O\n0.552343 0.782572 0.630223 O\n0.373413 0.112325 0.000000 O\n0.284460 0.240354 0.122985 O\n0.284460 0.240354 0.877015 O\n0.715540 0.759646 0.122985 O\n0.715540 0.759646 0.877015 O\n0.626587 0.887675 0.000000 O\n0.447657 0.217428 0.369777 O\n0.447657 0.217428 0.630223 O\n0.760871 0.912344 0.500000 O\n0.683770 0.997307 0.163248 O\n0.683770 0.997307 0.836752 O\n0.681494 0.175725 0.339443 O\n0.681494 0.175725 0.660557 O\n0.550710 0.285201 0.137917 O\n0.550710 0.285201 0.862083 O\n0.836094 0.993228 0.327541 O\n0.836094 0.993228 0.672459 O\n0.648075 0.257764 0.500000 O\n0.742236 0.351925 0.000000 O\n0.006772 0.163906 0.172459 O\n0.006772 0.163906 0.827541 O\n0.714799 0.449290 0.362083 O\n0.714799 0.449290 0.637917 O\n0.824275 0.318506 0.160557 O\n0.824275 0.318506 0.839443 O\n0.002693 0.316230 0.336752 O\n0.002693 0.316230 0.663248 O\n0.087656 0.239129 0.000000 O\n0.112325 0.373413 0.500000 O\n0.240354 0.284460 0.377015 O\n0.240354 0.284460 0.622985 O\n0.217428 0.447657 0.130223 O\n0.217428 0.447657 0.869777 O\n",
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"formula_full": "K2 Na4 Li2 Zr4 Si24 O60",
"formula_reduced": "KNa2LiZr2(Si2O5)6",
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{
"id": "mp-1022609",
"created_at": "2022-09-04T14:42:55.919284Z",
"structure_string": "Mg12 V2 Zn2\n1.0\n4.936050 0.000000 0.000000\n0.000000 6.202927 0.000000\n0.000000 0.000000 10.676584\nMg V Zn\n12 2 2\ndirect\n0.000000 0.259400 0.088645 Mg\n0.000000 0.740600 0.088645 Mg\n0.000000 0.500000 0.833200 Mg\n0.500000 0.242479 0.915561 Mg\n0.500000 0.757521 0.915561 Mg\n0.500000 0.500000 0.665441 Mg\n0.000000 0.759400 0.588645 Mg\n0.000000 0.240600 0.588645 Mg\n0.000000 0.000000 0.333200 Mg\n0.500000 0.742479 0.415561 Mg\n0.500000 0.257521 0.415561 Mg\n0.500000 0.000000 0.165441 Mg\n0.500000 0.500000 0.169685 V\n0.500000 0.000000 0.669685 V\n0.000000 0.500000 0.323263 Zn\n0.000000 0.000000 0.823263 Zn\n",
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],
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"volume": 326.8951985560705,
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"formula_full": "Mg12 V2 Zn2",
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},
{
"id": "mp-1101670",
"created_at": "2022-09-04T14:43:42.112399Z",
"structure_string": "Na2 Co2 P2 C2 O14\n1.0\n6.353488 0.000000 0.000000\n0.000000 5.177936 0.000000\n0.000000 0.385182 8.978676\nNa Co P C O\n2 2 2 2 14\ndirect\n0.460475 0.242346 0.251384 Na\n0.960475 0.757654 0.748616 Na\n0.769278 0.786180 0.342084 Co\n0.269278 0.213820 0.657916 Co\n0.258262 0.719310 0.430038 P\n0.758262 0.280690 0.569962 P\n0.741598 0.713363 0.075387 C\n0.241598 0.286637 0.924613 C\n0.235045 0.327477 0.059867 O\n0.749723 0.942451 0.129763 O\n0.742363 0.528920 0.179418 O\n0.061560 0.779445 0.330523 O\n0.449372 0.792987 0.331597 O\n0.745518 0.130774 0.426139 O\n0.264821 0.422999 0.469773 O\n0.764821 0.577001 0.530227 O\n0.245518 0.869226 0.573861 O\n0.949372 0.207013 0.668403 O\n0.561560 0.220555 0.669477 O\n0.242363 0.471080 0.820582 O\n0.249723 0.057549 0.870237 O\n0.735045 0.672523 0.940133 O\n",
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"formula_full": "Na2 Co2 P2 C2 O14",
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{
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"energy": -254.80790408,
"energy_per_atom": -6.705471159999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -234.91990408,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0068596,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:03.765000Z",
"spacegroup": 148
}
]
}