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{
"id": "mp-1845",
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"structure_string": "Ca2 Be26\n1.0\n0.000000 5.118223 5.118223\n5.118223 0.000000 5.118223\n5.118223 5.118223 0.000000\nCa Be\n2 26\ndirect\n0.750000 0.750000 0.750000 Ca\n0.250000 0.250000 0.250000 Ca\n0.000000 0.000000 0.000000 Be\n0.500000 0.500000 0.500000 Be\n0.711301 0.288699 0.935321 Be\n0.435321 0.788699 0.211301 Be\n0.211301 0.564679 0.435321 Be\n0.435321 0.564679 0.788699 Be\n0.564679 0.435321 0.211301 Be\n0.564679 0.788699 0.435321 Be\n0.211301 0.435321 0.788699 Be\n0.935321 0.288699 0.064679 Be\n0.064679 0.288699 0.711301 Be\n0.288699 0.064679 0.935321 Be\n0.064679 0.711301 0.935321 Be\n0.288699 0.935321 0.711301 Be\n0.935321 0.711301 0.288699 Be\n0.711301 0.064679 0.288699 Be\n0.711301 0.935321 0.064679 Be\n0.211301 0.788699 0.564679 Be\n0.788699 0.435321 0.564679 Be\n0.788699 0.564679 0.211301 Be\n0.435321 0.211301 0.564679 Be\n0.564679 0.211301 0.788699 Be\n0.788699 0.211301 0.435321 Be\n0.935321 0.064679 0.711301 Be\n0.288699 0.711301 0.064679 Be\n0.064679 0.935321 0.288699 Be\n",
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{
"id": "mp-584012",
"created_at": "2022-09-04T14:42:10.634800Z",
"structure_string": "Li8 Ni4 P8 O28\n1.0\n4.830816 -0.000123 1.333657\n-3.313128 6.870326 11.999581\n-1.446494 -6.924439 5.237908\nLi Ni P O\n8 4 8 28\ndirect\n0.606528 0.060464 0.886474 Li\n0.106536 0.560489 0.386470 Li\n0.106493 0.939532 0.613547 Li\n0.606516 0.439515 0.113460 Li\n0.893477 0.439539 0.613524 Li\n0.393468 0.939513 0.113527 Li\n0.393511 0.560472 0.886448 Li\n0.893490 0.060488 0.386537 Li\n0.250029 0.749956 0.250115 Ni\n0.250082 0.750174 0.750047 Ni\n0.749943 0.249927 0.749973 Ni\n0.749837 0.249881 0.249936 Ni\n0.388354 0.352462 0.464402 P\n0.888408 0.852449 0.964419 P\n0.111570 0.352535 0.964372 P\n0.611629 0.852439 0.464412 P\n0.388428 0.147472 0.535622 P\n0.888381 0.647562 0.035581 P\n0.111654 0.147543 0.035591 P\n0.611598 0.647551 0.535591 P\n0.271109 0.249984 0.000022 O\n0.770963 0.750011 0.499959 O\n0.228897 0.250016 0.499976 O\n0.729040 0.749996 0.000036 O\n0.403219 0.849609 0.594622 O\n0.903193 0.349884 0.094362 O\n0.403268 0.650355 0.405356 O\n0.903153 0.150211 0.905566 O\n0.096792 0.650401 0.905369 O\n0.596808 0.150115 0.405641 O\n0.096740 0.849646 0.094642 O\n0.596854 0.349789 0.594433 O\n0.179259 0.071420 0.536255 O\n0.679309 0.571457 0.036173 O\n0.320748 0.428582 0.963743 O\n0.820698 0.928547 0.463826 O\n0.179267 0.428571 0.463774 O\n0.679288 0.928543 0.963856 O\n0.320738 0.071432 0.036223 O\n0.820718 0.571461 0.536138 O\n0.526139 0.144880 0.692572 O\n0.026488 0.644823 0.192426 O\n0.973859 0.355118 0.807423 O\n0.473516 0.855180 0.307574 O\n0.973837 0.144882 0.192588 O\n0.473511 0.644835 0.692398 O\n0.526169 0.355117 0.307407 O\n0.026485 0.855176 0.807598 O\n",
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],
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"volume": 619.0865651128033,
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"formula_full": "Li8 Ni4 P8 O28",
"formula_reduced": "Li2NiP2O7",
"formula_anonymous": "AB2C2D7",
"energy": -339.81141447,
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"updated_at": "2021-11-28T01:35:41.548000Z",
"spacegroup": 15
},
{
"id": "mp-1219340",
"created_at": "2022-09-04T14:42:10.811990Z",
"structure_string": "Sc1 Fe3 O8\n1.0\n2.933655 4.999077 0.000000\n-2.933655 4.999077 0.000000\n0.000000 3.591387 5.169319\nSc Fe O\n1 3 8\ndirect\n0.500000 0.500000 0.000000 Sc\n0.120489 0.120489 0.619678 Fe\n0.879511 0.879511 0.380322 Fe\n0.500000 0.500000 0.500000 Fe\n0.739832 0.739832 0.285753 O\n0.754224 0.754224 0.722164 O\n0.728028 0.269075 0.262422 O\n0.269075 0.728028 0.262422 O\n0.260168 0.260168 0.714247 O\n0.245776 0.245776 0.277836 O\n0.271972 0.730925 0.737578 O\n0.730925 0.271972 0.737578 O\n",
"nsites": 12,
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"elements": [
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],
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"density": 3.7289478123710094,
"density_atomic": 0.07914419236184067,
"volume": 151.62199072216185,
"volume_molar": 7.60907475366894,
"formula_full": "Sc1 Fe3 O8",
"formula_reduced": "ScFe3O8",
"formula_anonymous": "AB3C8",
"energy": -89.70271074,
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"updated_at": "2021-11-28T01:35:43.895000Z",
"spacegroup": 12
},
{
"id": "mp-1208678",
"created_at": "2022-09-04T14:42:10.500825Z",
"structure_string": "Sm4 Ga4 Ge8 O28\n1.0\n6.641222 0.000000 0.000000\n0.000000 7.328373 0.000000\n0.000000 6.040742 11.489696\nSm Ga Ge O\n4 4 8 28\ndirect\n0.354700 0.741320 0.526550 Sm\n0.645300 0.258680 0.473450 Sm\n0.854700 0.258680 0.973450 Sm\n0.145300 0.741320 0.026550 Sm\n0.399716 0.713885 0.269002 Ga\n0.600284 0.286115 0.730998 Ga\n0.899716 0.286115 0.230998 Ga\n0.100284 0.713885 0.769002 Ga\n0.659096 0.713951 0.045739 Ge\n0.340904 0.286049 0.954261 Ge\n0.159096 0.286049 0.454261 Ge\n0.840904 0.713951 0.545739 Ge\n0.911432 0.800060 0.281170 Ge\n0.088568 0.199940 0.718830 Ge\n0.411432 0.199940 0.218830 Ge\n0.588568 0.800060 0.781170 Ge\n0.373186 0.931230 0.307024 O\n0.626814 0.068770 0.692976 O\n0.873186 0.068770 0.192976 O\n0.126814 0.931230 0.807024 O\n0.825851 0.909483 0.021985 O\n0.174149 0.090517 0.978015 O\n0.325851 0.090517 0.478015 O\n0.674149 0.909483 0.521985 O\n0.609320 0.277626 0.280367 O\n0.390680 0.722374 0.719633 O\n0.109320 0.722374 0.219633 O\n0.890680 0.277626 0.780367 O\n0.999953 0.749834 0.425303 O\n0.000047 0.250166 0.574697 O\n0.499953 0.250166 0.074697 O\n0.500047 0.749834 0.925303 O\n0.445896 0.704356 0.129262 O\n0.554104 0.295644 0.870738 O\n0.945896 0.295644 0.370738 O\n0.054104 0.704356 0.629262 O\n0.841265 0.512338 0.079092 O\n0.158735 0.487662 0.920908 O\n0.341265 0.487662 0.420908 O\n0.658735 0.512338 0.579092 O\n0.687891 0.653445 0.315376 O\n0.312109 0.346555 0.684624 O\n0.187891 0.346555 0.184624 O\n0.812109 0.653445 0.815376 O\n",
"nsites": 44,
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"elements": [
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],
"chemical_system": "Ga-Ge-O-Sm",
"density": 5.670089576386052,
"density_atomic": 0.07868438859588699,
"volume": 559.1960589028455,
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"formula_full": "Sm4 Ga4 Ge8 O28",
"formula_reduced": "SmGaGe2O7",
"formula_anonymous": "ABC2D7",
"energy": -320.79747467,
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"updated_at": "2021-11-28T01:35:36.847000Z",
"spacegroup": 14
},
{
"id": "mp-990238",
"created_at": "2022-09-04T14:42:10.507385Z",
"structure_string": "Au1 O2 F6\n1.0\n5.063586 0.000000 0.000000\n1.211621 4.999051 0.000000\n1.028428 0.359952 5.120992\nAu O F\n1 2 6\ndirect\n0.000000 0.000000 0.000000 Au\n0.392842 0.497730 0.474233 O\n0.607158 0.502270 0.525767 O\n0.938273 0.717215 0.815919 F\n0.219679 0.111223 0.674190 F\n0.780321 0.888777 0.325810 F\n0.665528 0.239198 0.909205 F\n0.334472 0.760802 0.090795 F\n0.061727 0.282785 0.184081 F\n",
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],
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"volume": 129.62830886291593,
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"formula_full": "Au1 O2 F6",
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},
{
"id": "mp-1210469",
"created_at": "2022-09-04T14:42:10.521317Z",
"structure_string": "Rb12 Ba6 Ge48 O108\n1.0\n-6.003530 -10.398419 0.000000\n-6.003530 10.398419 0.000000\n0.000000 0.000000 -19.597869\nRb Ba Ge O\n12 6 48 108\ndirect\n0.998708 0.336061 0.960268 Rb\n0.001292 0.663939 0.039732 Rb\n0.337353 0.001292 0.960268 Rb\n0.662647 0.663939 0.539732 Rb\n0.662647 0.998708 0.039732 Rb\n0.337353 0.336061 0.460268 Rb\n0.663939 0.662647 0.960268 Rb\n0.336061 0.998708 0.539732 Rb\n0.336061 0.337353 0.039732 Rb\n0.663939 0.001292 0.460268 Rb\n0.001292 0.337353 0.539732 Rb\n0.998708 0.662647 0.460268 Rb\n0.664782 0.664782 0.750000 Ba\n0.335218 0.335218 0.250000 Ba\n0.000000 0.335218 0.750000 Ba\n1.000000 0.664782 0.250000 Ba\n0.335218 0.000000 0.750000 Ba\n0.664782 1.000000 0.250000 Ba\n0.666667 0.333333 0.977871 Ge\n0.333333 0.666667 0.022129 Ge\n0.333333 0.666667 0.522129 Ge\n0.666667 0.333333 0.477871 Ge\n0.666667 0.333333 0.728091 Ge\n0.333333 0.666667 0.271909 Ge\n0.333333 0.666667 0.771909 Ge\n0.666667 0.333333 0.228091 Ge\n-0.000000 0.000000 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"nsites": 174,
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"elements": [
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],
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"volume": 2446.8809756141177,
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"formula_full": "Rb12 Ba6 Ge48 O108",
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"id": "mp-1176034",
"created_at": "2022-09-04T14:42:08.025629Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n5.166845 0.000000 0.000000\n-1.964982 -5.575883 0.000000\n-1.864114 0.196241 -9.857990\nLi Mn Co O\n9 2 5 16\ndirect\n0.993433 0.505042 0.999625 Li\n0.999116 0.252665 0.253145 Li\n0.499489 0.619604 0.870777 Li\n0.507156 0.377238 0.128370 Li\n0.993890 0.733050 0.742985 Li\n0.486007 0.875748 0.624996 Li\n0.012862 0.006252 0.504533 Li\n0.503739 0.127361 0.376399 Li\n0.500080 0.375872 0.625539 Li\n0.999665 0.998322 0.000200 Mn\n0.500711 0.128911 0.870946 Mn\n0.998444 0.747236 0.253908 Co\n0.999465 0.502306 0.499646 Co\n0.006441 0.253468 0.742903 Co\n0.499755 0.873806 0.125317 Co\n0.500167 0.624707 0.376937 Co\n0.249641 0.283997 0.925792 O\n0.228500 0.053424 0.184817 O\n0.738344 0.417709 0.817341 O\n0.720876 0.171621 0.058274 O\n0.215100 0.544490 0.678789 O\n0.758558 0.663942 0.544213 O\n0.231927 0.798437 0.440604 O\n0.729083 0.911937 0.304474 O\n0.767961 0.702534 0.063624 O\n0.773424 0.446124 0.319652 O\n0.279720 0.824786 0.945203 O\n0.268009 0.585467 0.195591 O\n0.746497 0.967392 0.818278 O\n0.256733 0.061415 0.701735 O\n0.790444 0.212875 0.564513 O\n0.244764 0.352260 0.440875 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.227278062456561,
"density_atomic": 0.11267369050798133,
"volume": 284.00596319984083,
"volume_molar": 5.344762147090067,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -208.33916575,
"energy_per_atom": -6.5105989296875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -185.82116575,
"band_gap": 0.7864,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 11.9999697,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:36.520000Z",
"spacegroup": 1
}
]
}