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{
"id": "mp-760989",
"created_at": "2022-09-04T14:43:16.257374Z",
"structure_string": "Li6 Mn6 Ni2 O16\n1.0\n2.848427 -4.933621 0.000000\n2.848427 4.933621 0.000000\n0.000000 0.000000 9.539559\nLi Mn Ni O\n6 6 2 16\ndirect\n0.827606 0.172394 0.554956 Li\n0.827606 0.655211 0.554956 Li\n0.344789 0.172394 0.554956 Li\n0.655211 0.827606 0.054956 Li\n0.172394 0.344789 0.054956 Li\n0.172394 0.827606 0.054956 Li\n0.833227 0.166773 0.286153 Mn\n0.833227 0.666454 0.286153 Mn\n0.333546 0.166773 0.286153 Mn\n0.666454 0.833227 0.786153 Mn\n0.166773 0.333546 0.786153 Mn\n0.166773 0.833227 0.786153 Mn\n0.666667 0.333333 0.011025 Ni\n0.333333 0.666667 0.511025 Ni\n0.840888 0.159112 0.898827 O\n0.971905 0.485953 0.164047 O\n0.840888 0.681776 0.898827 O\n0.666667 0.333333 0.397416 O\n0.514047 0.028095 0.164047 O\n0.514047 0.485953 0.164047 O\n0.681776 0.840888 0.398827 O\n0.318224 0.159112 0.898827 O\n0.485953 0.514047 0.664047 O\n0.485953 0.971905 0.664047 O\n0.000000 0.000000 0.677806 O\n0.333333 0.666667 0.897416 O\n0.000000 0.000000 0.177806 O\n0.159112 0.318224 0.398827 O\n0.028095 0.514047 0.664047 O\n0.159112 0.840888 0.398827 O\n",
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"formula_full": "Li6 Mn6 Ni2 O16",
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"spacegroup": 186
},
{
"id": "mp-861293",
"created_at": "2022-09-04T14:43:11.751818Z",
"structure_string": "Li16 Ni2 O8 F4\n1.0\n5.491306 0.000000 0.000000\n2.730858 4.783349 0.000000\n2.726442 1.499169 10.309810\nLi Ni O F\n16 2 8 4\ndirect\n0.112868 0.779375 0.675032 Li\n0.203478 0.574386 0.315770 Li\n0.067232 0.411457 0.817324 Li\n0.182299 0.232892 0.488674 Li\n0.282606 0.416100 0.005057 Li\n0.279892 0.947811 0.165043 Li\n0.431847 0.091478 0.666219 Li\n0.590543 0.307223 0.181205 Li\n0.409457 0.692777 0.818795 Li\n0.568153 0.908522 0.333781 Li\n0.720108 0.052189 0.834957 Li\n0.717394 0.583900 0.994943 Li\n0.817701 0.767108 0.511326 Li\n0.796522 0.425614 0.684230 Li\n0.932768 0.588543 0.182676 Li\n0.887132 0.220625 0.324968 Li\n0.000000 0.000000 0.000000 Ni\n0.500000 0.500000 0.500000 Ni\n0.037002 0.720286 0.882725 O\n0.269741 0.647250 0.120616 O\n0.140437 0.462455 0.618327 O\n0.526807 0.237718 0.379338 O\n0.473193 0.762282 0.620662 O\n0.859563 0.537545 0.381673 O\n0.730259 0.352750 0.879384 O\n0.962998 0.279714 0.117275 O\n0.376407 0.036956 0.860657 F\n0.219936 0.880666 0.364859 F\n0.780064 0.119334 0.635141 F\n0.623593 0.963044 0.139343 F\n",
"nsites": 30,
"nelements": 4,
"elements": [
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],
"chemical_system": "F-Li-Ni-O",
"density": 2.651600896553581,
"density_atomic": 0.11078038726524508,
"volume": 270.80605818943405,
"volume_molar": 5.436107336925076,
"formula_full": "Li16 Ni2 O8 F4",
"formula_reduced": "Li8Ni(O2F)2",
"formula_anonymous": "AB2C4D8",
"energy": -153.29047082,
"energy_per_atom": -5.109682360666667,
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"updated_at": "2021-11-28T01:36:11.800000Z",
"spacegroup": 2
},
{
"id": "mp-1216424",
"created_at": "2022-09-04T14:43:16.367655Z",
"structure_string": "V1 Co1 Ni1 Pd1\n1.0\n8.452595 -1.316666 0.000000\n8.452595 1.316666 0.000000\n8.247497 0.000000 2.271290\nV Co Ni Pd\n1 1 1 1\ndirect\n0.254132 0.254132 0.254132 V\n0.000614 0.000614 0.000614 Co\n0.745446 0.745446 0.745446 Ni\n0.499808 0.499808 0.499808 Pd\n",
"nsites": 4,
"nelements": 4,
"elements": [
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"Co",
"Ni",
"Pd"
],
"chemical_system": "Co-Ni-Pd-V",
"density": 9.03222450425584,
"density_atomic": 0.07912099228782549,
"volume": 50.55548324582234,
"volume_molar": 7.611305907404094,
"formula_full": "V1 Co1 Ni1 Pd1",
"formula_reduced": "VCoNiPd",
"formula_anonymous": "ABCD",
"energy": -26.99284417,
"energy_per_atom": -6.7482110425,
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"updated_at": "2021-11-28T01:36:02.562000Z",
"spacegroup": 160
},
{
"id": "mp-867845",
"created_at": "2022-09-04T14:43:19.163948Z",
"structure_string": "Li6 Mn2 P4 O18\n1.0\n6.865951 0.000000 0.000000\n-0.272048 -7.115898 0.000000\n-3.422620 0.068281 -7.119078\nLi Mn P O\n6 2 4 18\ndirect\n0.142624 0.238819 0.207495 Li\n0.384805 0.300658 0.728807 Li\n0.601190 0.697554 0.267702 Li\n0.912710 0.765700 0.792328 Li\n0.000529 0.499861 0.505115 Li\n0.760381 0.995407 0.000600 Li\n0.496347 0.001734 0.497537 Mn\n0.000469 0.998023 0.504992 Mn\n0.109422 0.710444 0.250718 P\n0.386602 0.760326 0.794494 P\n0.618484 0.238713 0.204883 P\n0.877382 0.289300 0.749954 P\n0.009170 0.228844 0.636973 O\n0.176355 0.875785 0.741545 O\n0.994876 0.802299 0.058993 O\n0.323497 0.567159 0.700922 O\n0.514910 0.238065 0.991493 O\n0.110758 0.497096 0.253682 O\n0.237769 0.098791 0.474043 O\n0.547084 0.874491 0.730131 O\n0.354102 0.781469 0.342394 O\n0.629999 0.227555 0.639555 O\n0.450313 0.143159 0.268216 O\n0.755865 0.900846 0.524970 O\n0.892941 0.502153 0.745149 O\n0.512064 0.763628 0.007775 O\n0.686078 0.432842 0.298597 O\n0.957621 0.194790 0.941059 O\n0.821011 0.111047 0.262565 O\n0.992835 0.763438 0.377316 O\n",
"nsites": 30,
"nelements": 4,
"elements": [
"Li",
"Mn",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P",
"density": 2.6897793834043755,
"density_atomic": 0.08625158596887272,
"volume": 347.81969123242186,
"volume_molar": 6.9820637990046075,
"formula_full": "Li6 Mn2 P4 O18",
"formula_reduced": "Li3MnP2O9",
"formula_anonymous": "AB2C3D9",
"energy": -212.59493194,
"energy_per_atom": -7.086497731333334,
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"updated_at": "2021-11-28T01:36:14.152000Z",
"spacegroup": 1
},
{
"id": "mp-1218982",
"created_at": "2022-09-04T14:43:16.242009Z",
"structure_string": "Sm1 Zn1 Cu1 As2\n1.0\n2.078717 -3.600443 0.000000\n2.078717 3.600443 0.000000\n0.000000 0.000000 6.793020\nSm Zn Cu As\n1 1 1 2\ndirect\n0.333333 0.666667 0.984128 Sm\n0.000000 0.000000 0.374182 Zn\n0.666667 0.333333 0.641279 Cu\n0.666667 0.333333 0.257296 As\n0.000000 0.000000 0.743115 As\n",
"nsites": 5,
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"elements": [
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"Zn",
"Cu",
"As"
],
"chemical_system": "As-Cu-Sm-Zn",
"density": 7.008455433605999,
"density_atomic": 0.04917289841595433,
"volume": 101.68202731726164,
"volume_molar": 12.246869625334297,
"formula_full": "Sm1 Zn1 Cu1 As2",
"formula_reduced": "SmZnCuAs2",
"formula_anonymous": "ABCD2",
"energy": -22.76728812,
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"updated_at": "2021-11-28T01:36:08.323000Z",
"spacegroup": 156
},
{
"id": "mp-753319",
"created_at": "2022-09-04T14:43:11.662185Z",
"structure_string": "Li3 Nb4 Sn1 O12\n1.0\n5.443455 0.000000 0.000000\n-0.009255 5.664446 0.000000\n-0.011699 -0.422953 7.823001\nLi Nb Sn O\n3 4 1 12\ndirect\n0.495580 0.936180 0.784286 Li\n0.004143 0.431225 0.786634 Li\n0.496766 0.930473 0.282218 Li\n0.008387 0.985822 0.994611 Nb\n0.500090 0.517867 0.502774 Nb\n0.999858 0.019096 0.507363 Nb\n0.504354 0.492104 0.982273 Nb\n0.005594 0.469127 0.262142 Sn\n0.292358 0.236433 0.433054 O\n0.110775 0.027929 0.741806 O\n0.310376 0.827254 0.037109 O\n0.221674 0.749279 0.445575 O\n0.802003 0.711166 0.928800 O\n0.384449 0.543128 0.741043 O\n0.561247 0.532927 0.237039 O\n0.192413 0.314392 0.016550 O\n0.807074 0.335907 0.543324 O\n0.701749 0.219095 0.928522 O\n0.896662 0.033251 0.236722 O\n0.704449 0.828147 0.537755 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Li",
"Nb",
"Sn",
"O"
],
"chemical_system": "Li-Nb-O-Sn",
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"density_atomic": 0.08291336323632424,
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"formula_full": "Li3 Nb4 Sn1 O12",
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"spacegroup": 1
},
{
"id": "mp-866097",
"created_at": "2022-09-04T14:43:19.164596Z",
"structure_string": "Cu2 H12 Br2 N4\n1.0\n6.435825 3.337927 0.000000\n-6.435825 3.337927 0.000000\n0.000000 2.419102 5.277651\nCu H Br N\n2 12 2 4\ndirect\n0.000000 0.000000 0.500000 Cu\n0.000000 0.000000 0.000000 Cu\n0.588815 0.819958 0.287083 H\n0.180042 0.411185 0.212917 H\n0.598264 0.854911 0.991715 H\n0.145089 0.401736 0.508285 H\n0.911016 0.288322 0.412473 H\n0.711678 0.088984 0.087527 H\n0.288322 0.911016 0.912473 H\n0.088984 0.711678 0.587527 H\n0.854911 0.598264 0.491715 H\n0.401736 0.145089 0.008285 H\n0.819958 0.588815 0.787083 H\n0.411185 0.180042 0.712917 H\n0.363360 0.636640 0.750000 Br\n0.636640 0.363360 0.250000 Br\n0.695165 0.936160 0.099867 N\n0.063840 0.304835 0.400133 N\n0.936160 0.695164 0.599867 N\n0.304835 0.063840 0.900133 N\n",
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"formula_full": "Cu2 H12 Br2 N4",
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"spacegroup": 15
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{
"id": "mp-759350",
"created_at": "2022-09-04T14:43:16.319121Z",
"structure_string": "Li8 U4 W8 O40\n1.0\n7.629064 0.000000 0.000000\n0.066640 7.872808 0.000000\n0.047835 0.012106 13.002624\nLi U W O\n8 4 8 40\ndirect\n0.282305 0.972747 0.504073 Li\n0.976867 0.837560 0.503634 Li\n0.501172 0.688800 0.994903 Li\n0.749023 0.500147 0.989037 Li\n0.250763 0.499855 0.012771 Li\n0.998011 0.312975 0.994240 Li\n0.989049 0.171517 0.495762 Li\n0.537919 0.155586 0.507451 Li\n0.748843 0.000290 0.018687 U\n0.250284 0.000308 0.980609 U\n0.745134 0.506584 0.519668 U\n0.248002 0.499614 0.480729 U\n0.501270 0.979157 0.743966 W\n0.000049 0.975622 0.254405 W\n0.498619 0.524450 0.242448 W\n0.998874 0.521148 0.756704 W\n0.500306 0.479923 0.757973 W\n0.999524 0.475607 0.242459 W\n0.499301 0.024371 0.255707 W\n0.001785 0.020837 0.742863 W\n0.749251 0.999820 0.214118 O\n0.751758 0.999582 0.730375 O\n0.248955 0.998122 0.258033 O\n0.250135 0.999995 0.789959 O\n0.970373 0.995721 0.392688 O\n0.530606 0.992168 0.901090 O\n0.026036 0.000451 0.096775 O\n0.446815 0.011562 0.610299 O\n0.999045 0.755626 0.751983 O\n0.502999 0.758517 0.253315 O\n0.739869 0.763012 0.020574 O\n0.260675 0.763382 0.977934 O\n0.999445 0.741047 0.248356 O\n0.498213 0.745832 0.745229 O\n0.227408 0.735854 0.479174 O\n0.752194 0.738971 0.522668 O\n0.525700 0.500539 0.401823 O\n0.949366 0.489720 0.891963 O\n0.029899 0.501653 0.599445 O\n0.451623 0.522051 0.105875 O\n0.749259 0.502178 0.711052 O\n0.749400 0.500099 0.231005 O\n0.249142 0.499890 0.770507 O\n0.248633 0.500349 0.287263 O\n0.548092 0.512955 0.893044 O\n0.046954 0.480608 0.105773 O\n0.467191 0.493825 0.599604 O\n0.969226 0.493717 0.402108 O\n0.753943 0.269046 0.522378 O\n0.000749 0.254483 0.746095 O\n0.498623 0.259604 0.244750 O\n0.249167 0.261116 0.480350 O\n0.759672 0.237560 0.020395 O\n0.238132 0.237370 0.977826 O\n0.997663 0.241617 0.252340 O\n0.504926 0.246375 0.756527 O\n0.969736 0.007732 0.900220 O\n0.054426 0.001838 0.605353 O\n0.472682 0.999691 0.095628 O\n0.521269 0.014331 0.393044 O\n",
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"formula_full": "Li8 U4 W8 O40",
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"spacegroup": 1
},
{
"id": "mp-1220910",
"created_at": "2022-09-04T14:43:11.167442Z",
"structure_string": "Na2 Ta2 W2 O14\n1.0\n-3.699342 3.699844 5.306706\n3.699342 -3.699844 5.306706\n3.699342 3.699844 -5.306706\nNa Ta W O\n2 2 2 14\ndirect\n0.000000 0.000000 0.500000 Na\n0.000000 0.500000 0.000000 Na\n0.500000 0.000000 0.500000 Ta\n0.000000 0.000000 0.000000 Ta\n0.500000 0.500000 0.500000 W\n0.500000 0.000000 0.000000 W\n0.855301 0.605301 0.250000 O\n0.144699 0.394699 0.750000 O\n0.192318 0.316463 0.251508 O\n0.564955 0.316463 0.624144 O\n0.555123 0.305123 0.250000 O\n0.564955 0.940810 0.248492 O\n0.192318 0.940810 0.875856 O\n0.184891 0.934891 0.250000 O\n0.807682 0.683537 0.748492 O\n0.435045 0.683537 0.375856 O\n0.444877 0.694877 0.750000 O\n0.435045 0.059190 0.751508 O\n0.807682 0.059190 0.124144 O\n0.815109 0.065109 0.750000 O\n",
"nsites": 20,
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{
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