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{
"id": "mp-1298961",
"created_at": "2022-09-04T14:42:01.181507Z",
"structure_string": "Li4 La16 Co4 O32\n1.0\n0.015362 4.934560 -2.118690\n-10.725983 5.058444 11.855415\n5.355548 0.090224 6.975136\nLi La Co O\n4 16 4 32\ndirect\n0.249881 0.250024 0.499990 Li\n0.000154 0.499911 0.000107 Li\n0.752334 0.749529 0.500855 Li\n0.497488 0.000577 0.998992 Li\n0.809201 0.556346 0.612584 La\n0.556955 0.807124 0.114115 La\n0.306477 0.056037 0.612263 La\n0.054779 0.306462 0.113053 La\n0.195444 0.443410 0.387221 La\n0.942178 0.693892 0.887530 La\n0.692802 0.943036 0.385546 La\n0.442189 0.193684 0.887641 La\n0.819169 0.318943 0.638177 La\n0.569369 0.568947 0.137980 La\n0.322323 0.818269 0.638509 La\n0.064454 0.069362 0.136321 La\n0.185832 0.680744 0.363603 La\n0.927240 0.931709 0.861076 La\n0.680488 0.180856 0.362106 La\n0.431354 0.431068 0.862330 La\n0.625130 0.374919 0.250250 Co\n0.375526 0.624695 0.750628 Co\n0.124906 0.874989 0.249850 Co\n0.874428 0.125338 0.749261 Co\n0.340594 0.340533 0.681205 O\n0.090852 0.591093 0.180467 O\n0.842232 0.839575 0.684494 O\n0.588766 0.091685 0.179982 O\n0.661015 0.658413 0.319751 O\n0.407472 0.910232 0.815442 O\n0.159333 0.158786 0.319893 O\n0.909691 0.409597 0.818880 O\n0.284059 0.535483 0.571045 O\n0.038124 0.787715 0.075865 O\n0.783864 0.034713 0.569243 O\n0.536844 0.285783 0.071171 O\n0.713094 0.464114 0.428699 O\n0.466879 0.715008 0.929873 O\n0.212055 0.962370 0.424447 O\n0.965152 0.214867 0.929741 O\n0.681716 0.564091 0.871909 O\n0.444052 0.811991 0.375983 O\n0.179649 0.064364 0.870750 O\n0.931592 0.314206 0.372273 O\n0.189611 0.564401 0.872413 O\n0.941750 0.813269 0.373310 O\n0.688579 0.064723 0.870038 O\n0.439805 0.313833 0.371821 O\n0.318572 0.435585 0.128194 O\n0.070054 0.685789 0.629557 O\n0.806025 0.938270 0.123339 O\n0.568454 0.185805 0.627931 O\n0.810501 0.435980 0.128655 O\n0.561740 0.685135 0.629702 O\n0.307609 0.936960 0.126095 O\n0.060166 0.185761 0.627842 O\n",
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],
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"density": 6.705066797763836,
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"volume": 742.4591460466338,
"volume_molar": 7.984274082218262,
"formula_full": "Li4 La16 Co4 O32",
"formula_reduced": "LiLa4CoO8",
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"energy": -454.18486823,
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"updated_at": "2021-11-28T01:35:34.587000Z",
"spacegroup": 65
},
{
"id": "mp-26449",
"created_at": "2022-09-04T14:42:01.215042Z",
"structure_string": "Li2 Ni2 P4 O14\n1.0\n6.341836 0.000000 0.000000\n0.907012 6.351089 0.000000\n2.690127 0.256809 6.349638\nLi Ni P O\n2 2 4 14\ndirect\n0.712072 0.008609 0.831288 Li\n0.287928 0.991391 0.168712 Li\n0.907840 0.355392 0.217268 Ni\n0.092160 0.644608 0.782732 Ni\n0.789395 0.864542 0.234334 P\n0.654301 0.606204 0.645015 P\n0.210605 0.135458 0.765666 P\n0.345699 0.393796 0.354985 P\n0.224115 0.310769 0.229269 O\n0.614598 0.949814 0.138962 O\n0.936842 0.027761 0.248428 O\n0.385402 0.050186 0.861038 O\n0.358279 0.212835 0.528890 O\n0.063158 0.972239 0.751572 O\n0.051840 0.331610 0.878450 O\n0.595495 0.404490 0.202082 O\n0.770953 0.401078 0.535532 O\n0.641721 0.787165 0.471110 O\n0.404505 0.595510 0.797918 O\n0.948160 0.668390 0.121550 O\n0.775885 0.689231 0.770731 O\n0.229047 0.598922 0.464468 O\n",
"nsites": 22,
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"elements": [
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"Ni",
"P",
"O"
],
"chemical_system": "Li-Ni-O-P",
"density": 3.1110955944451026,
"density_atomic": 0.08602219275379183,
"volume": 255.7479563787363,
"volume_molar": 7.000682692704953,
"formula_full": "Li2 Ni2 P4 O14",
"formula_reduced": "LiNiP2O7",
"formula_anonymous": "ABC2D7",
"energy": -156.86442212,
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"updated_at": "2021-11-28T01:35:36.598000Z",
"spacegroup": 2
},
{
"id": "mp-1096923",
"created_at": "2022-09-04T14:42:01.222836Z",
"structure_string": "Cr16 Fe16 Co16 Ni16\n1.0\n9.983615 0.000000 0.000000\n-4.989251 8.651555 0.000000\n-4.985952 -2.874829 8.173896\nCr Fe Co Ni\n16 16 16 16\ndirect\n0.999509 0.749189 0.996466 Cr\n0.999294 0.250241 0.992030 Cr\n0.749025 0.751708 0.748187 Cr\n0.496467 0.750071 0.494262 Cr\n0.253317 0.251538 0.250604 Cr\n0.250531 0.748539 0.249993 Cr\n0.748454 0.249803 0.999482 Cr\n0.493829 0.748949 0.003244 Cr\n0.249791 0.496011 0.745164 Cr\n0.998759 0.998673 0.498073 Cr\n0.251556 0.498708 0.005841 Cr\n0.004580 0.005345 0.758794 Cr\n0.002088 0.506457 0.760905 Cr\n0.747189 0.247758 0.498668 Cr\n0.747197 0.998969 0.499820 Cr\n0.504381 0.751176 0.253895 Cr\n0.747927 0.250958 0.743627 Fe\n0.750749 0.999933 0.747213 Fe\n0.501378 0.498259 0.501453 Fe\n0.499330 0.000038 0.499838 Fe\n0.747462 0.746590 0.998653 Fe\n0.503521 0.254587 0.749777 Fe\n0.253033 0.002112 0.500752 Fe\n0.999076 0.000293 0.249634 Fe\n0.499914 0.249991 0.002435 Fe\n0.247674 0.247409 0.749462 Fe\n0.999104 0.749838 0.497429 Fe\n0.999810 0.499510 0.499581 Fe\n0.001859 0.249493 0.500786 Fe\n0.003127 0.752121 0.753311 Fe\n0.999488 0.249820 0.750486 Fe\n0.749752 0.496033 0.501787 Fe\n0.000207 0.500807 0.999215 Co\n0.752211 0.501094 0.752998 Co\n0.498838 0.249067 0.498760 Co\n0.250231 0.999858 0.249481 Co\n0.246422 0.498025 0.245508 Co\n0.753179 0.502791 0.999581 Co\n0.502411 0.503284 0.753194 Co\n0.500154 0.001733 0.750873 Co\n0.250119 0.750466 0.501886 Co\n0.002673 0.748283 0.249565 Co\n0.496769 0.998050 0.997503 Co\n0.748147 0.749885 0.247186 Co\n0.249838 0.250360 0.001270 Co\n0.247111 0.996952 0.998669 Co\n0.247972 0.748469 0.998866 Co\n0.497319 0.248089 0.250100 Co\n0.000099 0.998770 0.999781 Ni\n0.748901 0.998768 0.998770 Ni\n0.501107 0.751958 0.751141 Ni\n0.252223 0.251422 0.501157 Ni\n0.252613 0.501944 0.500529 Ni\n0.001330 0.501571 0.250675 Ni\n0.001229 0.250679 0.250385 Ni\n0.498204 0.498607 0.998481 Ni\n0.250885 0.998946 0.750691 Ni\n0.250314 0.750498 0.751259 Ni\n0.749802 0.500580 0.249378 Ni\n0.750158 0.249078 0.251011 Ni\n0.749509 0.000605 0.247667 Ni\n0.751539 0.749146 0.501705 Ni\n0.501183 0.500950 0.251521 Ni\n0.498132 0.999144 0.249542 Ni\n",
"nsites": 64,
"nelements": 4,
"elements": [
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"Fe",
"Co",
"Ni"
],
"chemical_system": "Co-Cr-Fe-Ni",
"density": 8.484813474831864,
"density_atomic": 0.0906502212397925,
"volume": 706.0104114992064,
"volume_molar": 6.643271993865224,
"formula_full": "Cr16 Fe16 Co16 Ni16",
"formula_reduced": "CrFeCoNi",
"formula_anonymous": "ABCD",
"energy": -487.22366727,
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"updated_at": "2021-11-28T01:35:31.657000Z",
"spacegroup": 1
},
{
"id": "mp-1196363",
"created_at": "2022-09-04T14:42:01.224588Z",
"structure_string": "Zn2 Fe4 As4 O28\n1.0\n9.808390 0.000000 0.000000\n0.000000 5.593515 0.000000\n0.000000 0.160022 10.005101\nZn Fe As O\n2 4 4 28\ndirect\n0.000000 0.000000 0.000000 Zn\n0.500000 0.500000 0.000000 Zn\n0.142844 0.656832 0.452089 Fe\n0.642844 0.843168 0.547911 Fe\n0.857156 0.343168 0.547911 Fe\n0.357156 0.156832 0.452089 Fe\n0.427330 0.645936 0.297266 As\n0.927330 0.854064 0.702734 As\n0.572670 0.354064 0.702734 As\n0.072670 0.145936 0.297266 As\n0.489111 0.879638 0.393103 O\n0.989111 0.620362 0.606897 O\n0.510889 0.120362 0.606897 O\n0.010889 0.379638 0.393103 O\n0.483312 0.374374 0.358775 O\n0.983312 0.125626 0.641225 O\n0.516688 0.625626 0.641225 O\n0.016688 0.874374 0.358775 O\n0.504738 0.694328 0.142718 O\n0.004738 0.805672 0.857282 O\n0.495262 0.305672 0.857282 O\n0.995262 0.194328 0.142718 O\n0.254295 0.666342 0.280334 O\n0.754295 0.833658 0.719666 O\n0.745705 0.333658 0.719666 O\n0.245705 0.166342 0.280334 O\n0.239704 0.922309 0.527770 O\n0.739704 0.577691 0.472230 O\n0.760296 0.077691 0.472230 O\n0.260296 0.422309 0.527770 O\n0.827438 0.663530 0.100352 O\n0.327438 0.836470 0.899648 O\n0.172562 0.336470 0.899648 O\n0.672562 0.163530 0.100352 O\n0.263513 0.884993 0.002092 O\n0.763513 0.615007 0.997908 O\n0.736487 0.115007 0.997908 O\n0.236487 0.384993 0.002092 O\n",
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"elements": [
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],
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"volume": 548.9136239924899,
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"formula_full": "Zn2 Fe4 As4 O28",
"formula_reduced": "ZnFe2(AsO7)2",
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"energy": -225.60600197,
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"updated_at": "2021-11-28T01:35:32.815000Z",
"spacegroup": 14
},
{
"id": "mp-1219028",
"created_at": "2022-09-04T14:42:01.260495Z",
"structure_string": "Sm1 Ti1 Fe11 C1\n1.0\n0.000000 0.000000 4.894821\n-4.285903 4.253726 2.447410\n-4.285903 -4.253726 -2.447410\nSm Ti Fe C\n1 1 11 1\ndirect\n0.007458 0.992542 0.007458 Sm\n0.633391 0.366609 0.633391 Ti\n0.725264 0.774736 0.225264 Fe\n0.276693 0.223307 0.776693 Fe\n0.497898 0.781565 0.777361 Fe\n0.497898 0.222639 0.218435 Fe\n0.499997 0.997846 0.498959 Fe\n0.001116 0.997846 0.498959 Fe\n0.499997 0.501041 0.002154 Fe\n0.001116 0.501041 0.002154 Fe\n0.357386 0.642614 0.357386 Fe\n0.000205 0.359097 0.359507 Fe\n0.000205 0.640493 0.640903 Fe\n0.501376 0.998624 0.001376 C\n",
"nsites": 14,
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],
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"density": 7.6714652414600035,
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"volume": 178.47552155220387,
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"formula_full": "Sm1 Ti1 Fe11 C1",
"formula_reduced": "SmTiFe11C",
"formula_anonymous": "ABCD11",
"energy": -115.92579464,
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{
"id": "mp-18545",
"created_at": "2022-09-04T14:42:01.262246Z",
"structure_string": "Cs2 V6 Se4 O24\n1.0\n3.595902 -6.228285 0.000000\n3.595902 6.228285 0.000000\n0.000000 0.000000 12.291135\nCs V Se O\n2 6 4 24\ndirect\n0.666667 0.333333 0.472073 Cs\n0.333333 0.666667 0.972073 Cs\n0.873239 0.667161 0.794280 V\n0.793923 0.126761 0.794280 V\n0.667161 0.793923 0.294280 V\n0.126761 0.332839 0.294280 V\n0.332839 0.206077 0.794280 V\n0.206077 0.873239 0.294280 V\n0.000000 0.000000 0.582770 Se\n0.666667 0.333333 0.008808 Se\n0.333333 0.666667 0.508808 Se\n0.000000 0.000000 0.082770 Se\n0.249431 0.123404 0.323366 O\n0.126027 0.249431 0.823366 O\n0.123404 0.873973 0.823366 O\n0.876596 0.126027 0.323366 O\n0.873973 0.750569 0.323366 O\n0.750569 0.876596 0.823366 O\n0.457350 0.916407 0.270435 O\n0.540943 0.457350 0.770435 O\n0.916407 0.459057 0.770435 O\n0.083593 0.540943 0.270435 O\n0.459057 0.542650 0.270435 O\n0.542650 0.083593 0.770435 O\n0.798864 0.211733 0.950635 O\n0.587131 0.798864 0.450635 O\n0.211733 0.412869 0.450635 O\n0.788267 0.587131 0.950635 O\n0.412869 0.201136 0.950635 O\n0.201136 0.788267 0.450635 O\n0.878351 0.131648 0.642595 O\n0.746703 0.878351 0.142595 O\n0.131648 0.253297 0.142595 O\n0.868352 0.746703 0.642595 O\n0.253297 0.121649 0.642595 O\n0.121649 0.868352 0.142595 O\n",
"nsites": 36,
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"elements": [
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"V",
"Se",
"O"
],
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"density": 3.834368810422881,
"density_atomic": 0.06538892413063989,
"volume": 550.5519547634085,
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"formula_full": "Cs2 V6 Se4 O24",
"formula_reduced": "CsV3(SeO6)2",
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"energy": -260.66185897,
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},
{
"id": "mp-765565",
"created_at": "2022-09-04T14:42:01.278386Z",
"structure_string": "Li6 Ti2 Mn6 O16\n1.0\n5.036032 3.022199 0.000000\n-5.036032 3.022199 0.000000\n0.000000 0.768401 9.646180\nLi Ti Mn O\n6 2 6 16\ndirect\n0.352153 0.167405 0.551582 Li\n0.828922 0.651597 0.562291 Li\n0.828239 0.175990 0.558415 Li\n0.175990 0.828239 0.058415 Li\n0.167405 0.352153 0.051582 Li\n0.651597 0.828922 0.062291 Li\n0.644993 0.325325 0.002398 Ti\n0.325325 0.644993 0.502398 Ti\n0.339574 0.169517 0.281223 Mn\n0.831497 0.658707 0.287225 Mn\n0.831520 0.163810 0.287053 Mn\n0.163810 0.831520 0.787053 Mn\n0.169517 0.339574 0.781223 Mn\n0.658707 0.831497 0.787225 Mn\n0.975790 0.987142 0.175552 O\n0.987142 0.975790 0.675552 O\n0.338134 0.193154 0.908542 O\n0.493825 0.468715 0.149840 O\n0.500689 0.035935 0.148367 O\n0.692976 0.337675 0.403606 O\n0.832711 0.683334 0.910057 O\n0.954021 0.479433 0.158023 O\n0.199028 0.851419 0.410963 O\n0.851419 0.199028 0.910963 O\n0.035935 0.500689 0.648367 O\n0.337675 0.692976 0.903606 O\n0.479433 0.954021 0.658023 O\n0.193154 0.338134 0.408542 O\n0.468715 0.493825 0.649840 O\n0.683334 0.832711 0.410057 O\n",
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],
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"volume": 293.6276139090222,
"volume_molar": 5.894222739943552,
"formula_full": "Li6 Ti2 Mn6 O16",
"formula_reduced": "Li3TiMn3O8",
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"energy": -232.69302247,
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{
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