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{
"id": "mp-1190777",
"created_at": "2022-09-04T14:42:12.890894Z",
"structure_string": "Co2 N4 O16\n1.0\n8.406090 0.000000 0.000000\n0.000000 5.692364 0.000000\n0.000000 5.269501 5.757753\nCo N O\n2 4 16\ndirect\n0.500000 0.000000 0.500000 Co\n0.000000 0.000000 0.000000 Co\n0.207052 0.072611 0.672344 N\n0.292948 0.072611 0.172344 N\n0.792948 0.927389 0.327656 N\n0.707052 0.927389 0.827656 N\n0.270826 0.927663 0.615539 O\n0.229174 0.927663 0.115539 O\n0.729174 0.072337 0.384461 O\n0.770826 0.072337 0.884461 O\n0.076989 0.936780 0.789110 O\n0.423011 0.936780 0.289110 O\n0.923011 0.063220 0.210890 O\n0.576989 0.063220 0.710890 O\n0.262905 0.311752 0.621936 O\n0.237095 0.311752 0.121936 O\n0.737095 0.688248 0.378064 O\n0.762905 0.688248 0.878064 O\n0.977873 0.590248 0.216883 O\n0.522127 0.590248 0.716883 O\n0.022127 0.409752 0.783117 O\n0.477873 0.409752 0.283117 O\n",
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"formula_full": "Co2 N4 O16",
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"spacegroup": 14
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{
"id": "mp-556757",
"created_at": "2022-09-04T14:42:13.886000Z",
"structure_string": "K2 Na1 Ni1 F6\n1.0\n0.000000 4.171621 4.171621\n4.171621 0.000000 4.171621\n4.171621 4.171621 0.000000\nK Na Ni F\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 K\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Ni\n0.770342 0.229658 0.770342 F\n0.229658 0.229658 0.770342 F\n0.770342 0.770342 0.229658 F\n0.770342 0.229658 0.229658 F\n0.229658 0.770342 0.229658 F\n0.229658 0.770342 0.770342 F\n",
"nsites": 10,
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"elements": [
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"Ni",
"F"
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"density": 3.132198861559704,
"density_atomic": 0.06887402584352571,
"volume": 145.19261619349666,
"volume_molar": 8.743703720298923,
"formula_full": "K2 Na1 Ni1 F6",
"formula_reduced": "K2NaNiF6",
"formula_anonymous": "ABC2D6",
"energy": -46.98522031,
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"updated_at": "2021-11-28T01:35:38.811000Z",
"spacegroup": 225
},
{
"id": "mp-1191524",
"created_at": "2022-09-04T14:42:12.883372Z",
"structure_string": "Cu2 P4 H8 O8\n1.0\n5.451824 0.000000 0.000000\n0.000000 6.739057 0.000000\n0.000000 0.000000 7.322925\nCu P H O\n2 4 8 8\ndirect\n0.500000 0.000000 0.000000 Cu\n0.500000 0.500000 0.000000 Cu\n0.000000 0.750000 0.855770 P\n0.000000 0.250000 0.144230 P\n0.500000 0.750000 0.362781 P\n0.500000 0.250000 0.637219 P\n0.000000 0.583628 0.738229 H\n0.000000 0.416372 0.261771 H\n0.000000 0.916372 0.738229 H\n0.000000 0.083628 0.261771 H\n0.703201 0.750000 0.482482 H\n0.703201 0.250000 0.517518 H\n0.296799 0.250000 0.517518 H\n0.296799 0.750000 0.482482 H\n0.760679 0.750000 0.965451 O\n0.760679 0.250000 0.034549 O\n0.239321 0.250000 0.034549 O\n0.239321 0.750000 0.965451 O\n0.500000 0.947227 0.259201 O\n0.500000 0.052773 0.740799 O\n0.500000 0.552773 0.259201 O\n0.500000 0.447227 0.740799 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
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"P",
"H",
"O"
],
"chemical_system": "Cu-H-O-P",
"density": 2.388833482390246,
"density_atomic": 0.0817705912079067,
"volume": 269.0453826371839,
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"formula_full": "Cu2 P4 H8 O8",
"formula_reduced": "CuP2(HO)4",
"formula_anonymous": "AB2C4D4",
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"updated_at": "2021-11-28T01:35:39.752000Z",
"spacegroup": 51
},
{
"id": "mp-1228105",
"created_at": "2022-09-04T14:42:12.892474Z",
"structure_string": "Ce2 Cd6 As6\n1.0\n-2.247980 -3.905206 0.000000\n-4.501622 0.002040 0.000000\n0.000000 0.000000 -21.677915\nCe Cd As\n2 6 6\ndirect\n0.998825 0.999940 0.500090 Ce\n0.998825 0.999940 0.999910 Ce\n0.333513 0.334344 0.124780 Cd\n0.666411 0.666752 0.875074 Cd\n0.666411 0.666752 0.624926 Cd\n0.333513 0.334344 0.375220 Cd\n0.268849 0.365179 0.750000 Cd\n0.636031 0.636035 0.250000 Cd\n0.332822 0.333721 0.576040 As\n0.665427 0.666960 0.424147 As\n0.665427 0.666960 0.075853 As\n0.332822 0.333721 0.923960 As\n0.599077 0.699476 0.750000 As\n0.301546 0.297877 0.250000 As\n",
"nsites": 14,
"nelements": 3,
"elements": [
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"Cd",
"As"
],
"chemical_system": "As-Cd-Ce",
"density": 6.117061472048034,
"density_atomic": 0.03672690048890008,
"volume": 381.19198227008565,
"volume_molar": 16.39708409867057,
"formula_full": "Ce2 Cd6 As6",
"formula_reduced": "Ce(CdAs)3",
"formula_anonymous": "AB3C3",
"energy": -51.93304499,
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"updated_at": "2021-11-28T01:35:38.154000Z",
"spacegroup": 40
},
{
"id": "mp-764770",
"created_at": "2022-09-04T14:42:12.895332Z",
"structure_string": "Li26 Mn4 O18\n1.0\n2.779364 5.038400 -0.043604\n-5.432325 -0.000526 8.321435\n8.610500 -4.883505 -0.107364\nLi Mn O\n26 4 18\ndirect\n0.013272 0.425326 0.699729 Li\n0.513156 0.425086 0.199652 Li\n0.800310 0.947732 0.488797 Li\n0.300324 0.947368 0.988799 Li\n0.590330 0.221909 0.259241 Li\n0.090620 0.222187 0.759409 Li\n0.091315 0.218656 0.121726 Li\n0.591537 0.218765 0.621523 Li\n0.006063 0.417029 0.376839 Li\n0.506404 0.417222 0.876762 Li\n0.328749 0.952113 0.624471 Li\n0.828564 0.951839 0.124438 Li\n0.583569 0.420667 0.536484 Li\n0.083701 0.420817 0.036534 Li\n0.675546 0.063069 0.365736 Li\n0.175720 0.063259 0.866140 Li\n0.422959 0.577805 0.453148 Li\n0.923312 0.578080 0.953209 Li\n0.323983 0.752334 0.710511 Li\n0.824137 0.752241 0.210300 Li\n0.887304 0.755019 0.863230 Li\n0.387133 0.755151 0.363200 Li\n0.749948 0.938365 0.815783 Li\n0.249795 0.938144 0.315331 Li\n0.447867 0.578413 0.772354 Li\n0.947995 0.578325 0.272154 Li\n0.378309 0.737314 0.054204 Mn\n0.136278 0.220774 0.441583 Mn\n0.878060 0.737863 0.554036 Mn\n0.636259 0.220847 0.941389 Mn\n0.669798 0.661664 0.348962 O\n0.169860 0.661833 0.849234 O\n0.986046 0.968164 0.666185 O\n0.486144 0.967801 0.165876 O\n0.156022 0.672406 0.482109 O\n0.656280 0.672414 0.982225 O\n0.633718 0.675085 0.659917 O\n0.133450 0.675194 0.159696 O\n0.332211 0.344586 0.335739 O\n0.832572 0.345093 0.835780 O\n0.819219 0.307013 0.479560 O\n0.319246 0.307185 0.979617 O\n0.450821 0.981792 0.826316 O\n0.950716 0.981484 0.325865 O\n0.993139 0.986873 0.981711 O\n0.492637 0.986920 0.481320 O\n0.336427 0.345546 0.667455 O\n0.836062 0.345358 0.167310 O\n",
"nsites": 48,
"nelements": 3,
"elements": [
"Li",
"Mn",
"O"
],
"chemical_system": "Li-Mn-O",
"density": 2.4321945022969786,
"density_atomic": 0.10215770243155889,
"volume": 469.8617809279517,
"volume_molar": 5.894945380192517,
"formula_full": "Li26 Mn4 O18",
"formula_reduced": "Li13Mn2O9",
"formula_anonymous": "A2B9C13",
"energy": -272.39582196,
"energy_per_atom": -5.674912957499999,
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"band_gap": 0.0101999999999999,
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"total_magnetization": 5.09e-05,
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"updated_at": "2021-11-28T01:35:40.514000Z",
"spacegroup": 1
},
{
"id": "mp-778222",
"created_at": "2022-09-04T14:42:12.897640Z",
"structure_string": "Na12 V4 O12\n1.0\n-2.803791 -0.000021 5.498587\n6.861900 5.439850 0.136940\n-6.862051 5.440045 -0.137056\nNa V O\n12 4 12\ndirect\n0.750026 0.440224 0.440200 Na\n0.249979 0.559779 0.559790 Na\n0.749965 0.719679 0.719693 Na\n0.250020 0.280317 0.280306 Na\n0.551047 0.174202 0.995410 Na\n0.051049 0.004584 0.825833 Na\n0.948964 0.995417 0.174166 Na\n0.448959 0.825798 0.004595 Na\n0.924012 0.232025 0.635259 Na\n0.424000 0.364742 0.767947 Na\n0.575999 0.635249 0.232054 Na\n0.075979 0.767977 0.364744 Na\n0.407289 0.085645 0.424525 V\n0.592707 0.914360 0.575473 V\n0.907257 0.575454 0.914366 V\n0.092758 0.424547 0.085634 V\n0.727988 0.092938 0.431364 O\n0.227965 0.568625 0.907023 O\n0.772042 0.431373 0.092973 O\n0.272005 0.907063 0.568638 O\n0.837787 0.482014 0.711122 O\n0.337858 0.288912 0.517950 O\n0.662140 0.711089 0.482050 O\n0.162215 0.517989 0.288881 O\n0.815744 0.772640 0.991045 O\n0.315734 0.008929 0.227358 O\n0.684259 0.991071 0.772646 O\n0.184254 0.227359 0.008957 O\n",
"nsites": 28,
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"elements": [
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"V",
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],
"chemical_system": "Na-O-V",
"density": 2.689423721447234,
"density_atomic": 0.06752027124362471,
"volume": 414.6902772201729,
"volume_molar": 8.919011504368939,
"formula_full": "Na12 V4 O12",
"formula_reduced": "Na3VO3",
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"spacegroup": 15
},
{
"id": "mp-1036585",
"created_at": "2022-09-04T14:42:12.911276Z",
"structure_string": "Mg14 Al1 Cr1 O16\n1.0\n8.587702 0.000000 0.000000\n0.000000 8.587702 0.000000\n0.000000 0.000000 4.272243\nMg Al Cr O\n14 1 1 16\ndirect\n0.500000 0.000000 0.000000 Mg\n0.000000 0.500000 0.000000 Mg\n0.250724 0.000000 0.500000 Mg\n0.749276 0.000000 0.500000 Mg\n0.250637 0.500000 0.500000 Mg\n0.749363 0.500000 0.500000 Mg\n0.000000 0.250724 0.500000 Mg\n0.500000 0.250637 0.500000 Mg\n0.000000 0.749276 0.500000 Mg\n0.500000 0.749363 0.500000 Mg\n0.252387 0.252387 0.000000 Mg\n0.747613 0.252387 0.000000 Mg\n0.252387 0.747613 0.000000 Mg\n0.747613 0.747613 0.000000 Mg\n0.000000 0.000000 0.000000 Al\n0.500000 0.500000 0.000000 Cr\n0.000000 0.227617 0.000000 O\n0.500000 0.231448 0.000000 O\n0.000000 0.772383 0.000000 O\n0.500000 0.768552 0.000000 O\n0.249057 0.249057 0.500000 O\n0.750943 0.249057 0.500000 O\n0.249057 0.750943 0.500000 O\n0.750943 0.750943 0.500000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n0.500000 0.500000 0.500000 O\n0.227617 0.000000 0.000000 O\n0.772383 0.000000 0.000000 O\n0.231448 0.500000 0.000000 O\n0.768552 0.500000 0.000000 O\n",
"nsites": 32,
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"elements": [
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],
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"density": 3.558738845869064,
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"volume": 315.0720496535454,
"volume_molar": 5.929400726735499,
"formula_full": "Mg14 Al1 Cr1 O16",
"formula_reduced": "Mg14AlCrO16",
"formula_anonymous": "ABC14D16",
"energy": -207.74228342,
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"updated_at": "2021-11-28T01:35:45.931000Z",
"spacegroup": 123
},
{
"id": "mp-1207538",
"created_at": "2022-09-04T14:42:12.901376Z",
"structure_string": "Zn51 Co9\n1.0\n5.625806 -9.744182 0.000000\n5.625806 9.744182 0.000000\n0.000000 0.000000 7.689209\nZn Co\n51 9\ndirect\n0.931175 0.689386 0.833043 Zn\n0.758211 0.068825 0.166376 Zn\n0.068825 0.310614 0.833043 Zn\n0.310614 0.241789 0.499710 Zn\n0.241789 0.931175 0.166376 Zn\n0.689386 0.758211 0.499710 Zn\n0.685871 0.572956 0.993121 Zn\n0.887085 0.314129 0.326454 Zn\n0.314129 0.427044 0.993121 Zn\n0.427044 0.112915 0.659787 Zn\n0.112915 0.685871 0.326454 Zn\n0.572956 0.887085 0.659787 Zn\n0.518182 0.626708 0.791929 Zn\n0.108526 0.481818 0.125262 Zn\n0.481818 0.373292 0.791929 Zn\n0.373292 0.891474 0.458596 Zn\n0.891474 0.518182 0.125262 Zn\n0.626708 0.108526 0.458596 Zn\n0.932433 0.779886 0.511066 Zn\n0.847453 0.067567 0.844400 Zn\n0.067567 0.220114 0.511066 Zn\n0.220114 0.152547 0.177733 Zn\n0.152547 0.932433 0.844400 Zn\n0.779886 0.847453 0.177733 Zn\n0.575996 0.843447 0.989620 Zn\n0.267451 0.424004 0.322953 Zn\n0.424004 0.156553 0.989620 Zn\n0.156553 0.732549 0.656287 Zn\n0.732549 0.575996 0.322953 Zn\n0.843447 0.267451 0.656287 Zn\n0.789377 0.813928 0.821183 Zn\n0.024551 0.210623 0.154516 Zn\n0.210623 0.186072 0.821183 Zn\n0.186072 0.975449 0.487850 Zn\n0.975449 0.789377 0.154516 Zn\n0.813928 0.024551 0.487850 Zn\n0.370073 0.888830 0.857624 Zn\n0.518756 0.629927 0.190957 Zn\n0.629927 0.111170 0.857624 Zn\n0.111170 0.481244 0.524291 Zn\n0.481244 0.370073 0.190957 Zn\n0.888830 0.518756 0.524291 Zn\n0.722692 0.384055 0.833007 Zn\n0.661363 0.277308 0.166340 Zn\n0.277308 0.615945 0.833007 Zn\n0.615945 0.338637 0.499673 Zn\n0.338637 0.722692 0.166340 Zn\n0.384055 0.661363 0.499673 Zn\n0.500000 0.500000 0.494757 Zn\n0.000000 0.500000 0.828091 Zn\n0.500000 0.000000 0.161424 Zn\n0.714762 0.574820 0.662199 Co\n0.860058 0.285238 0.995532 Co\n0.285238 0.425180 0.662199 Co\n0.425180 0.139942 0.328865 Co\n0.139942 0.714762 0.995532 Co\n0.574820 0.860058 0.328865 Co\n0.000000 0.000000 0.000000 Co\n0.000000 0.000000 0.333334 Co\n0.000000 0.000000 0.666667 Co\n",
"nsites": 60,
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"elements": [
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"volume": 843.027613419142,
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"formula_full": "Zn51 Co9",
"formula_reduced": "Zn17Co3",
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"energy": -133.34159137,
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"spacegroup": 171
},
{
"id": "mp-1100173",
"created_at": "2022-09-04T14:42:12.907348Z",
"structure_string": "Cs1 Mg6 Fe1\n1.0\n3.037024 -9.051477 0.000000\n3.037024 9.051477 0.000000\n0.000000 0.000000 4.919872\nCs Mg Fe\n1 6 1\ndirect\n0.285298 0.714702 0.500000 Cs\n0.327259 0.195766 0.500000 Mg\n0.804234 0.672741 0.500000 Mg\n0.196635 0.292175 0.000000 Mg\n0.707825 0.803365 0.000000 Mg\n0.630405 0.369595 0.000000 Mg\n0.098436 0.901564 0.000000 Mg\n0.949912 0.050088 0.500000 Fe\n",
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"elements": [
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"Fe"
],
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"density": 2.0539893392820785,
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"volume": 270.4901630574299,
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"formula_full": "Cs1 Mg6 Fe1",
"formula_reduced": "CsMg6Fe",
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"elements": [
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],
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"volume_molar": 5.7721499081662415,
"formula_full": "Na1 Mn6 Al3 H42 S2 O38",
"formula_reduced": "NaMn6Al3H42(SO19)2",
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},
{
"id": "mp-1026390",
"created_at": "2022-09-04T14:42:13.065750Z",
"structure_string": "Mg14 Ti1 Sb1\n1.0\n6.341897 0.000000 0.000000\n-3.170949 5.492244 0.000000\n0.000000 -0.000000 10.301426\nMg Ti Sb\n14 1 1\ndirect\n0.168732 0.834366 0.125000 Mg\n0.164813 0.832406 0.625000 Mg\n0.665634 0.331268 0.125000 Mg\n0.667594 0.335187 0.625000 Mg\n0.665634 0.834366 0.125000 Mg\n0.667594 0.832406 0.625000 Mg\n0.331493 0.168507 0.371381 Mg\n0.331493 0.168507 0.878619 Mg\n0.331493 0.662987 0.371381 Mg\n0.331493 0.662987 0.878619 Mg\n0.837013 0.168507 0.371381 Mg\n0.837013 0.168507 0.878619 Mg\n0.833333 0.666667 0.373366 Mg\n0.833333 0.666667 0.876634 Mg\n0.166667 0.333333 0.125000 Ti\n0.166667 0.333333 0.625000 Sb\n",
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],
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"formula_full": "Mg14 Ti1 Sb1",
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{
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"structure_string": "Li6 Mn2 V6 O16\n1.0\n2.892421 -5.233870 -0.008178\n6.114789 6.832511 4.746167\n-0.002810 -3.415835 4.890085\nLi Mn V O\n6 2 6 16\ndirect\n0.504163 0.252467 0.745371 Li\n0.495786 0.747542 0.254679 Li\n0.002016 0.251571 0.747185 Li\n0.997962 0.748473 0.252772 Li\n0.000537 0.248157 0.246320 Li\n0.999503 0.751825 0.753574 Li\n0.504807 0.250814 0.243438 Mn\n0.495229 0.749202 0.756551 Mn\n0.500009 0.000073 0.000084 V\n0.499953 0.499948 0.999980 V\n0.999884 0.499932 0.000062 V\n0.499904 0.499934 0.500176 V\n0.500078 0.000044 0.499954 V\n0.000040 0.000053 0.499974 V\n0.747238 0.114218 0.621397 O\n0.738394 0.614790 0.132060 O\n0.261519 0.385157 0.867988 O\n0.252807 0.885794 0.378543 O\n0.273343 0.128743 0.582992 O\n0.266324 0.626695 0.095382 O\n0.273428 0.128671 0.136684 O\n0.264733 0.628913 0.646915 O\n0.719408 0.128367 0.137204 O\n0.713977 0.628829 0.639009 O\n0.286014 0.371129 0.361018 O\n0.280751 0.871675 0.862703 O\n0.735237 0.371040 0.353150 O\n0.726613 0.871377 0.863237 O\n0.733639 0.373270 0.904609 O\n0.726694 0.871271 0.416991 O\n",
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"formula_full": "Li6 Mn2 V6 O16",
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]
}