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{
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{
"id": "mp-26983",
"created_at": "2022-09-04T14:44:21.526659Z",
"structure_string": "Li4 Mn4 P16 O48\n1.0\n8.409227 0.000000 0.000000\n0.000000 9.391969 0.000000\n0.000000 0.000000 12.818226\nLi Mn P O\n4 4 16 48\ndirect\n0.002207 0.750000 0.000000 Li\n0.502207 0.750000 0.500000 Li\n0.497793 0.250000 0.500000 Li\n0.997793 0.250000 0.000000 Li\n0.373795 0.750000 0.000000 Mn\n0.126205 0.250000 0.500000 Mn\n0.873795 0.750000 0.500000 Mn\n0.626205 0.250000 0.000000 Mn\n0.464405 0.006639 0.148415 P\n0.320138 0.497910 0.638234 P\n0.964405 0.493361 0.648415 P\n0.179862 0.502090 0.138234 P\n0.535595 0.993361 0.851585 P\n0.679862 0.997910 0.638234 P\n0.035595 0.993361 0.648415 P\n0.820138 0.002090 0.138234 P\n0.535595 0.506639 0.148415 P\n0.820138 0.497910 0.861766 P\n0.179862 0.997910 0.861766 P\n0.679862 0.502090 0.361766 P\n0.035595 0.506639 0.351585 P\n0.964405 0.006639 0.351585 P\n0.464405 0.493361 0.851585 P\n0.320138 0.002090 0.361766 P\n0.370804 0.872999 0.121253 O\n0.960568 0.374643 0.570383 O\n0.596739 0.371284 0.394651 O\n0.903261 0.628716 0.894651 O\n0.812447 0.369783 0.933634 O\n0.629196 0.127001 0.878747 O\n0.870804 0.872999 0.378747 O\n0.357956 0.463079 0.178116 O\n0.403261 0.628716 0.605349 O\n0.857956 0.036921 0.678116 O\n0.857956 0.463079 0.321884 O\n0.357956 0.036921 0.821884 O\n0.539432 0.874643 0.929617 O\n0.460568 0.374643 0.929617 O\n0.394088 0.066589 0.254574 O\n0.370804 0.627001 0.878747 O\n0.596739 0.128716 0.605349 O\n0.105912 0.933411 0.754574 O\n0.394088 0.433411 0.745426 O\n0.539432 0.625357 0.070383 O\n0.605912 0.566589 0.254574 O\n0.870804 0.627001 0.621253 O\n0.687553 0.630217 0.433634 O\n0.129196 0.127001 0.621253 O\n0.142044 0.963079 0.321884 O\n0.105912 0.566589 0.245426 O\n0.129196 0.372999 0.378747 O\n0.142044 0.536921 0.678116 O\n0.642044 0.963079 0.178116 O\n0.687553 0.869783 0.566366 O\n0.960568 0.125357 0.429617 O\n0.403261 0.871284 0.394651 O\n0.039432 0.874643 0.570383 O\n0.096739 0.371284 0.105349 O\n0.187553 0.869783 0.933634 O\n0.039432 0.625357 0.429617 O\n0.312447 0.130217 0.433634 O\n0.903261 0.871284 0.105349 O\n0.605912 0.933411 0.745426 O\n0.460568 0.125357 0.070383 O\n0.642044 0.536921 0.821884 O\n0.894088 0.066589 0.245426 O\n0.894088 0.433411 0.754574 O\n0.312447 0.369783 0.566366 O\n0.812447 0.130217 0.066366 O\n0.096739 0.128716 0.894651 O\n0.629196 0.372999 0.121253 O\n0.187553 0.630217 0.066366 O\n",
"nsites": 72,
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"elements": [
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],
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"density": 2.4785194544698865,
"density_atomic": 0.07112001597629022,
"volume": 1012.3732259003309,
"volume_molar": 8.467575094482042,
"formula_full": "Li4 Mn4 P16 O48",
"formula_reduced": "LiMn(PO3)4",
"formula_anonymous": "ABC4D12",
"energy": -553.83249347,
"energy_per_atom": -7.6921179648611115,
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"energy_uncorrected": -514.18449347,
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"updated_at": "2021-11-28T01:36:35.668000Z",
"spacegroup": 60
},
{
"id": "mp-1036878",
"created_at": "2022-09-04T14:44:21.549773Z",
"structure_string": "Mg30 V1 C1 O32\n1.0\n8.512029 0.000000 0.000000\n0.000000 8.512029 0.000000\n0.000000 0.000000 8.509401\nMg V C O\n30 1 1 32\ndirect\n0.500000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.500000 0.000000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.248871 0.000000 0.252538 Mg\n0.248871 0.000000 0.747462 Mg\n0.751129 0.000000 0.252538 Mg\n0.751129 0.000000 0.747462 Mg\n0.249730 0.500000 0.250417 Mg\n0.249730 0.500000 0.749583 Mg\n0.750270 0.500000 0.250417 Mg\n0.750270 0.500000 0.749583 Mg\n0.000000 0.248871 0.252538 Mg\n0.000000 0.248871 0.747462 Mg\n0.500000 0.249730 0.250417 Mg\n0.500000 0.249730 0.749583 Mg\n0.000000 0.751129 0.252538 Mg\n0.000000 0.751129 0.747462 Mg\n0.500000 0.750270 0.250417 Mg\n0.500000 0.750270 0.749583 Mg\n0.250450 0.250450 0.000000 Mg\n0.248232 0.248232 0.500000 Mg\n0.749550 0.250450 0.000000 Mg\n0.751768 0.248232 0.500000 Mg\n0.250450 0.749550 0.000000 Mg\n0.248232 0.751768 0.500000 Mg\n0.749550 0.749550 0.000000 Mg\n0.751768 0.751768 0.500000 Mg\n0.000000 0.000000 0.000000 V\n0.000000 0.000000 0.500000 C\n0.000000 0.254456 0.000000 O\n0.000000 0.251957 0.500000 O\n0.500000 0.250444 0.000000 O\n0.500000 0.249528 0.500000 O\n0.000000 0.745544 0.000000 O\n0.000000 0.748043 0.500000 O\n0.500000 0.749556 0.000000 O\n0.500000 0.750472 0.500000 O\n0.249435 0.249435 0.250199 O\n0.249435 0.249435 0.749801 O\n0.750565 0.249435 0.250199 O\n0.750565 0.249435 0.749801 O\n0.249435 0.750565 0.250199 O\n0.249435 0.750565 0.749801 O\n0.750565 0.750565 0.250199 O\n0.750565 0.750565 0.749801 O\n0.000000 0.000000 0.254521 O\n0.000000 0.000000 0.745479 O\n0.500000 0.000000 0.251300 O\n0.500000 0.000000 0.748700 O\n0.000000 0.500000 0.251300 O\n0.000000 0.500000 0.748700 O\n0.500000 0.500000 0.250345 O\n0.500000 0.500000 0.749655 O\n0.254456 0.000000 0.000000 O\n0.251957 0.000000 0.500000 O\n0.745544 0.000000 0.000000 O\n0.748043 0.000000 0.500000 O\n0.250444 0.500000 0.000000 O\n0.249528 0.500000 0.500000 O\n0.749556 0.500000 0.000000 O\n0.750472 0.500000 0.500000 O\n",
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"elements": [
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"V",
"C",
"O"
],
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"density": 3.512280170920331,
"density_atomic": 0.1038041687108496,
"volume": 616.5455664721366,
"volume_molar": 5.801444041014286,
"formula_full": "Mg30 V1 C1 O32",
"formula_reduced": "Mg30VCO32",
"formula_anonymous": "ABC30D32",
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"updated_at": "2021-11-28T01:36:21.983000Z",
"spacegroup": 123
},
{
"id": "mp-1111014",
"created_at": "2022-09-04T14:44:21.581036Z",
"structure_string": "K1 Na2 Fe1 F6\n1.0\n6.099116 0.000000 0.000000\n3.049558 5.281989 0.000000\n3.049558 1.760663 4.979907\nK Na Fe F\n1 2 1 6\ndirect\n0.500000 0.500000 0.500000 K\n0.250000 0.250000 0.250000 Na\n0.750000 0.750000 0.750000 Na\n0.000000 0.000000 0.000000 Fe\n0.217084 0.782916 0.217084 F\n0.782916 0.782916 0.217084 F\n0.782916 0.217084 0.782916 F\n0.782916 0.217084 0.217084 F\n0.217084 0.782916 0.782916 F\n0.217084 0.217084 0.782916 F\n",
"nsites": 10,
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"elements": [
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"Fe",
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"density_atomic": 0.06233247648360457,
"volume": 160.43001279806873,
"volume_molar": 9.661321191985712,
"formula_full": "K1 Na2 Fe1 F6",
"formula_reduced": "KNa2FeF6",
"formula_anonymous": "ABC2D6",
"energy": -50.73178268,
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"updated_at": "2021-11-28T01:36:38.021000Z",
"spacegroup": 225
},
{
"id": "mp-1223072",
"created_at": "2022-09-04T14:44:22.174293Z",
"structure_string": "La4 Br1 Cl3 O4\n1.0\n4.133103 0.000000 0.000000\n0.000000 4.133103 0.000000\n0.000000 0.000000 14.336165\nLa Br Cl O\n4 1 3 4\ndirect\n0.000000 0.000000 0.082874 La\n0.000000 0.000000 0.587238 La\n0.500000 0.500000 0.418580 La\n0.500000 0.500000 0.914246 La\n0.000000 0.000000 0.314174 Br\n0.000000 0.000000 0.816566 Cl\n0.500000 0.500000 0.180537 Cl\n0.500000 0.500000 0.683687 Cl\n0.500000 0.000000 0.998528 O\n0.500000 0.000000 0.502521 O\n0.000000 0.500000 0.998528 O\n0.000000 0.500000 0.502521 O\n",
"nsites": 12,
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"elements": [
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"Br",
"Cl",
"O"
],
"chemical_system": "Br-Cl-La-O",
"density": 5.464310434521621,
"density_atomic": 0.04899996824013029,
"volume": 244.89811791698608,
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"formula_full": "La4 Br1 Cl3 O4",
"formula_reduced": "La4BrCl3O4",
"formula_anonymous": "AB3C4D4",
"energy": -89.34312681,
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"spacegroup": 99
},
{
"id": "mp-1175275",
"created_at": "2022-09-04T14:44:21.539157Z",
"structure_string": "Li14 Mn8 Co2 O24\n1.0\n-0.172399 -0.000006 5.192917\n-4.731217 8.581407 -2.103671\n-9.634577 0.000142 0.985603\nLi Mn Co O\n14 8 2 24\ndirect\n0.833284 0.166662 0.166674 Li\n0.333293 0.166674 0.666658 Li\n0.583220 0.666682 0.916691 Li\n0.083424 0.666645 0.416631 Li\n0.083303 0.166639 0.416701 Li\n0.583320 0.166712 0.916670 Li\n0.413195 0.326513 0.086775 Li\n0.913198 0.326560 0.586718 Li\n0.253325 0.006805 0.246623 Li\n0.753425 0.006809 0.746601 Li\n0.999441 0.498923 0.000548 Li\n0.499441 0.498919 0.500535 Li\n0.167206 0.834374 0.832794 Li\n0.667209 0.834380 0.332780 Li\n0.999622 0.999469 0.000224 Mn\n0.499850 0.999427 0.500305 Mn\n0.666879 0.333894 0.333044 Mn\n0.166866 0.333815 0.833097 Mn\n0.248201 0.496170 0.251871 Mn\n0.748006 0.496141 0.751893 Mn\n0.418565 0.837326 0.081341 Mn\n0.918650 0.837256 0.581440 Mn\n0.833365 0.666662 0.166666 Co\n0.333354 0.666627 0.666705 Co\n0.480517 0.166616 0.299494 O\n0.980516 0.166685 0.799464 O\n0.186161 0.166661 0.033906 O\n0.686150 0.166614 0.533921 O\n0.187169 0.666718 0.062203 O\n0.687100 0.666654 0.562247 O\n0.979565 0.666684 0.771084 O\n0.479531 0.666699 0.271057 O\n0.016483 0.339922 0.223115 O\n0.516452 0.339948 0.723143 O\n0.343162 0.993453 0.896308 O\n0.843194 0.993355 0.396391 O\n0.823508 0.339977 0.936940 O\n0.323536 0.339955 0.436914 O\n0.150285 0.993326 0.610233 O\n0.650273 0.993429 0.110170 O\n0.643827 0.499615 0.131665 O\n0.143815 0.499625 0.631695 O\n0.810829 0.833731 0.964617 O\n0.310841 0.833661 0.464677 O\n0.355839 0.499617 0.868743 O\n0.855818 0.499590 0.368708 O\n0.522908 0.833667 0.701686 O\n0.022889 0.833712 0.201636 O\n",
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"formula_full": "Li14 Mn8 Co2 O24",
"formula_reduced": "Li7Mn4CoO12",
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"updated_at": "2021-11-28T01:36:30.184000Z",
"spacegroup": 10
},
{
"id": "mp-1111362",
"created_at": "2022-09-04T14:44:22.352868Z",
"structure_string": "Li2 Mn1 Ag1 F6\n1.0\n6.015530 0.000000 0.000000\n3.007765 5.209602 0.000000\n3.007765 1.736534 4.911660\nLi Mn Ag F\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Li\n0.750000 0.750000 0.750000 Li\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.500000 Ag\n0.229244 0.770756 0.229244 F\n0.770756 0.770756 0.229244 F\n0.770756 0.229244 0.770756 F\n0.770756 0.229244 0.229244 F\n0.229244 0.770756 0.770756 F\n0.229244 0.229244 0.770756 F\n",
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],
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"volume": 153.92414099300225,
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"formula_full": "Li2 Mn1 Ag1 F6",
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"formula_anonymous": "ABC2D6",
"energy": -50.37707996,
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"spacegroup": 225
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{
"id": "mp-762050",
"created_at": "2022-09-04T14:44:21.581473Z",
"structure_string": "Li4 Cu7 P6 O24\n1.0\n7.077647 5.346211 0.000000\n-7.077647 5.346211 0.000000\n0.000000 1.579550 6.102912\nLi Cu P O\n4 7 6 24\ndirect\n0.988471 0.988471 0.496781 Li\n0.634301 0.634301 0.587907 Li\n0.318780 0.537810 0.494891 Li\n0.537810 0.318780 0.494891 Li\n0.355425 0.995329 0.185737 Cu\n0.995329 0.355425 0.185737 Cu\n0.996031 0.996031 0.000734 Cu\n0.652795 0.341785 0.001815 Cu\n0.341785 0.652795 0.001815 Cu\n0.639551 0.998168 0.820442 Cu\n0.998168 0.639551 0.820442 Cu\n0.288973 0.905486 0.701280 P\n0.905486 0.288973 0.701280 P\n0.674966 0.674966 0.083535 P\n0.316392 0.316392 0.924486 P\n0.706381 0.081608 0.303317 P\n0.081608 0.706381 0.303317 P\n0.649832 0.960559 0.522632 O\n0.960559 0.649832 0.522632 O\n0.972304 0.386270 0.872701 O\n0.386270 0.972304 0.872701 O\n0.807786 0.807786 0.133882 O\n0.574991 0.746755 0.930558 O\n0.746755 0.574991 0.930558 O\n0.883043 0.102361 0.762019 O\n0.102361 0.883043 0.762019 O\n0.300429 0.732154 0.706322 O\n0.732154 0.300429 0.706322 O\n0.567819 0.567819 0.298073 O\n0.423034 0.423034 0.707075 O\n0.688560 0.251875 0.302616 O\n0.251875 0.688560 0.302616 O\n0.893755 0.111402 0.236567 O\n0.111402 0.893755 0.236567 O\n0.183179 0.183179 0.878147 O\n0.607610 0.014525 0.134481 O\n0.014525 0.607610 0.134481 O\n0.245114 0.421571 0.065896 O\n0.421571 0.245114 0.065896 O\n0.356680 0.027212 0.483818 O\n0.027212 0.356680 0.483818 O\n",
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"formula_full": "Li4 Cu7 P6 O24",
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{
"id": "mp-1225673",
"created_at": "2022-09-04T14:44:21.597763Z",
"structure_string": "Cu1 Ge1 P1 Se1\n1.0\n6.467313 -1.953808 0.000000\n6.467313 1.953808 0.000000\n5.877058 0.000000 3.332221\nCu Ge P Se\n1 1 1 1\ndirect\n0.001840 0.001840 0.001840 Cu\n0.501993 0.501993 0.501993 Ge\n0.118829 0.118829 0.118829 P\n0.627339 0.627339 0.627339 Se\n",
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