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{
"id": "jvasp-68549",
"created_at": "2022-09-04T14:36:03.303075Z",
"updated_at": "2022-09-04T14:36:03.303096Z",
"structure_string": "Zr2 Be1 Pb1\n1.0\n-2.062084 2.062084 4.828810\n2.062084 -2.062084 4.828810\n2.062084 2.062084 -4.828810\nZr Be Pb\n2 1 1\ndirect\n0.000000 0.000000 0.000000 Zr\n0.250000 0.749999 0.499999 Zr\n0.500000 0.500000 0.000000 Be\n0.749999 0.250000 0.499999 Pb\n",
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"volume": 82.13207854702817,
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{
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"created_at": "2022-09-04T14:38:37.600989Z",
"updated_at": "2022-09-04T14:38:37.601008Z",
"structure_string": "Li7 Mn2 Co3 O12\n1.0\n4.837271 -0.088768 -0.879872\n-2.354428 4.303460 0.361565\n0.061331 0.173679 9.580088\nLi Mn Co O\n7 2 3 12\ndirect\n0.755954 0.990543 0.267183 Li\n0.583873 0.658678 0.732592 Li\n0.433127 0.348903 0.267566 Li\n0.074723 0.658503 0.267412 Li\n0.915885 0.349095 0.732429 Li\n0.234712 0.990735 0.732824 Li\n0.833578 0.667133 0.500001 Li\n0.000573 0.001172 0.000005 Mn\n0.499953 -0.000105 0.500000 Mn\n0.333585 0.667195 0.000003 Co\n0.166450 0.332896 0.499999 Co\n0.666628 0.333284 -0.000008 Co\n0.630759 0.000534 0.892837 O\n0.036312 0.333347 0.107514 O\n0.870037 0.018605 0.615231 O\n0.703676 0.667387 0.109435 O\n0.369827 0.000649 0.107160 O\n0.225557 0.668597 0.614758 O\n0.520086 0.312674 0.614820 O\n0.443006 0.668507 0.385236 O\n0.296929 0.333235 0.892486 O\n0.148542 0.018520 0.384776 O\n0.792556 0.312588 0.385183 O\n0.963654 0.667324 0.890566 O\n",
"nsites": 24,
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],
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"density_atomic": 0.12138820354710596,
"volume": 197.71278673455737,
"volume_molar": 4.961059299030689,
"formula_full": "Li7 Mn2 Co3 O12",
"formula_reduced": "Li7Mn2(CoO4)3",
"formula_anonymous": "A2B3C7D12",
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{
"id": "jvasp-48671",
"created_at": "2022-09-04T14:35:57.225240Z",
"updated_at": "2022-09-04T14:35:57.225253Z",
"structure_string": "Li3 Co2 Si2 O8\n1.0\n5.198678 0.017671 -0.002931\n0.149140 5.197417 0.012974\n0.052951 0.032016 6.316043\nLi Co Si O\n3 2 2 8\ndirect\n0.187530 0.187189 0.248861 Li\n0.685535 0.314402 0.499981 Li\n0.812912 0.812352 0.751164 Li\n0.182351 0.174237 0.758231 Co\n0.825869 0.817548 0.241722 Co\n0.673335 0.326572 0.999995 Si\n0.318946 0.681156 0.500012 Si\n0.799193 0.194407 0.218393 O\n0.805409 0.200651 0.781582 O\n0.364758 0.271022 0.997369 O\n0.287759 0.363172 0.507945 O\n0.729210 0.635032 0.002629 O\n0.637017 0.712082 0.492053 O\n0.186496 0.812044 0.289474 O\n0.188169 0.813657 0.710574 O\n",
"nsites": 15,
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"elements": [
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"chemical_system": "Co-Li-O-Si",
"density": 3.141793656753522,
"density_atomic": 0.08790458133178038,
"volume": 170.63957046089712,
"volume_molar": 6.850770083609737,
"formula_full": "Li3 Co2 Si2 O8",
"formula_reduced": "Li3Co2(SiO4)2",
"formula_anonymous": "A2B2C3D8",
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"spacegroup": 5
},
{
"id": "jvasp-11233",
"created_at": "2022-09-04T14:38:02.509845Z",
"updated_at": "2022-09-04T14:38:02.509866Z",
"structure_string": "Mg2 V3 O8\n1.0\n4.566973 -0.046204 -1.512195\n-0.843268 5.011850 -2.699884\n-0.110809 -0.073183 6.032191\nMg V O\n2 3 8\ndirect\n0.665762 0.733389 0.466774 Mg\n0.334236 0.266614 0.533227 Mg\n0.499999 0.999999 0.000001 V\n0.999998 0.710499 0.000001 V\n0.999998 0.289503 0.000001 V\n0.083084 0.385160 0.770321 O\n0.916915 0.614841 0.229681 O\n0.090660 0.895940 0.791880 O\n0.909339 0.104060 0.208121 O\n0.399847 0.346512 0.230356 O\n0.399847 0.883844 0.230357 O\n0.600153 0.116156 0.769645 O\n0.600152 0.653489 0.769645 O\n",
"nsites": 13,
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"elements": [
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],
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"density": 4.022689087166565,
"density_atomic": 0.0955978161729379,
"volume": 135.98636998655704,
"volume_molar": 6.299454319234506,
"formula_full": "Mg2 V3 O8",
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"formula_anonymous": "A2B3C8",
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"spacegroup": 12
},
{
"id": "jvasp-122058",
"created_at": "2022-09-04T14:38:52.520216Z",
"updated_at": "2022-09-04T14:38:52.520250Z",
"structure_string": "Sc8 Fe16\n1.0\n4.875802 -0.000000 0.000000\n-2.437901 4.222569 0.000000\n-0.000000 -0.000000 15.950351\nSc Fe\n8 16\ndirect\n0.000000 0.000000 0.406567 Sc\n0.000000 0.000000 0.593433 Sc\n0.000000 0.000000 0.906567 Sc\n0.000000 0.000000 0.093433 Sc\n0.333333 0.666667 0.655999 Sc\n0.666667 0.333333 0.344001 Sc\n0.666667 0.333333 0.155999 Sc\n0.333333 0.666667 0.844001 Sc\n0.835437 0.164562 0.750000 Fe\n0.670875 0.835438 0.250000 Fe\n0.164562 0.329125 0.250000 Fe\n0.164563 0.835438 0.250000 Fe\n0.000000 0.500000 -0.000000 Fe\n0.500000 0.000000 -0.000000 Fe\n0.500000 0.500000 -0.000000 Fe\n0.333333 0.666667 0.125066 Fe\n0.500000 0.000000 0.500000 Fe\n0.500000 0.500000 0.500000 Fe\n0.835438 0.670876 0.750000 Fe\n0.666667 0.333333 0.874934 Fe\n0.666667 0.333333 0.625066 Fe\n0.333333 0.666667 0.374934 Fe\n0.000000 0.500000 0.500000 Fe\n0.329125 0.164562 0.750000 Fe\n",
"nsites": 24,
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"elements": [
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"density": 6.336728344820073,
"density_atomic": 0.07308330535349522,
"volume": 328.39237201868286,
"volume_molar": 8.240104536694973,
"formula_full": "Sc8 Fe16",
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"spacegroup": 194
},
{
"id": "jvasp-115505",
"created_at": "2022-09-04T14:38:45.228240Z",
"updated_at": "2022-09-04T14:38:45.228254Z",
"structure_string": "B1 Sb1 O4\n1.0\n3.120818 -2.637716 0.000000\n3.120818 2.637716 0.000000\n0.000000 0.000000 3.525500\nB Sb O\n1 1 4\ndirect\n0.500000 0.500000 0.500000 B\n0.000000 0.000000 0.000000 Sb\n0.696471 0.696471 0.000000 O\n0.758484 0.241515 0.500000 O\n0.241515 0.758484 0.500000 O\n0.303528 0.303528 0.000000 O\n",
"nsites": 6,
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"elements": [
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],
"chemical_system": "B-O-Sb",
"density": 5.6236210957256505,
"density_atomic": 0.10337227155629763,
"volume": 58.042644411972084,
"volume_molar": 5.825682912192056,
"formula_full": "B1 Sb1 O4",
"formula_reduced": "BSbO4",
"formula_anonymous": "ABC4",
"energy_above_hull": 2.690248780555556,
"spacegroup": 65
},
{
"id": "jvasp-47882",
"created_at": "2022-09-04T14:36:46.569617Z",
"updated_at": "2022-09-04T14:36:46.569638Z",
"structure_string": "Li3 Co2 Si2 O8\n1.0\n4.977475 -0.013432 -0.015946\n0.042676 5.279867 0.011648\n0.028592 0.044279 6.350767\nLi Co Si O\n3 2 2 8\ndirect\n0.497515 0.174208 0.996133 Li\n0.996569 0.823863 0.499610 Li\n0.001835 0.340355 0.246060 Li\n0.990733 0.828436 0.982866 Co\n0.499762 0.167394 0.497545 Co\n0.991175 0.324590 0.747268 Si\n0.495367 0.678052 0.245695 Si\n0.104904 0.182515 0.965900 O\n0.664939 0.279295 0.744657 O\n0.067841 0.625570 0.748365 O\n0.111002 0.190122 0.529507 O\n0.605298 0.828244 0.454181 O\n0.598644 0.378152 0.254007 O\n0.161429 0.686662 0.237484 O\n0.614922 0.826442 0.037871 O\n",
"nsites": 15,
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"elements": [
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],
"chemical_system": "Co-Li-O-Si",
"density": 3.212108389707184,
"density_atomic": 0.08987192477855993,
"volume": 166.90418099934183,
"volume_molar": 6.700803142737026,
"formula_full": "Li3 Co2 Si2 O8",
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},
{
"id": "jvasp-16358",
"created_at": "2022-09-04T14:37:54.117651Z",
"updated_at": "2022-09-04T14:37:54.117675Z",
"structure_string": "Ce3 Al1 N1\n1.0\n4.849534 0.000000 0.000000\n0.000000 4.849534 0.000000\n-0.000000 -0.000000 4.849534\nCe Al N\n3 1 1\ndirect\n0.000000 0.500000 0.500000 Ce\n0.500000 0.000000 0.500000 Ce\n0.500000 0.500000 0.000000 Ce\n0.000000 0.000000 0.000000 Al\n0.500000 0.500000 0.500000 N\n",
"nsites": 5,
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],
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"density": 6.716865350616496,
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"volume": 114.05124370451863,
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"formula_full": "Ce3 Al1 N1",
"formula_reduced": "Ce3AlN",
"formula_anonymous": "ABC3",
"energy_above_hull": 2.69017851,
"spacegroup": 221
},
{
"id": "jvasp-93289",
"created_at": "2022-09-04T14:35:51.175745Z",
"updated_at": "2022-09-04T14:35:51.175770Z",
"structure_string": "Ce3 Al1 N1\n1.0\n4.849570 -0.000000 0.000000\n0.000000 4.849570 0.000000\n-0.000000 -0.000000 4.849570\nCe Al N\n3 1 1\ndirect\n0.500000 0.500000 0.000000 Ce\n0.500000 0.000000 0.500000 Ce\n0.000000 0.500000 0.500000 Ce\n0.000000 0.000000 0.000000 Al\n0.500000 0.500000 0.500000 N\n",
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"formula_full": "Ce3 Al1 N1",
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},
{
"id": "jvasp-71796",
"created_at": "2022-09-04T14:35:55.915184Z",
"updated_at": "2022-09-04T14:35:55.915209Z",
"structure_string": "Hf1 Be2 Sb2\n1.0\n-1.844230 1.844230 6.855124\n1.844230 -1.844230 6.855124\n1.844230 1.844230 -6.855124\nHf Be Sb\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Hf\n0.750000 0.250000 0.500000 Be\n0.250000 0.750000 0.500000 Be\n0.623440 0.623440 0.000000 Sb\n0.376560 0.376560 0.000000 Sb\n",
"nsites": 5,
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],
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"volume": 93.26216029872728,
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"formula_full": "Hf1 Be2 Sb2",
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"formula_anonymous": "AB2C2",
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"spacegroup": 139
},
{
"id": "jvasp-120518",
"created_at": "2022-09-04T14:38:44.834467Z",
"updated_at": "2022-09-04T14:38:44.834492Z",
"structure_string": "Mn6 Ni8 Sb2\n1.0\n4.068142 0.000000 0.000000\n0.000000 6.323444 0.000000\n-0.000000 -0.000000 8.132694\nMn Ni Sb\n6 8 2\ndirect\n0.000000 0.000000 0.000000 Mn\n0.000000 -0.000000 0.500000 Mn\n0.499991 -0.000000 0.750000 Mn\n0.500008 -0.000000 0.250000 Mn\n0.500011 0.500000 0.750000 Mn\n0.499989 0.500000 0.250000 Mn\n0.500000 0.770502 -0.000000 Ni\n0.500000 0.770502 0.500000 Ni\n0.500000 0.229498 -0.000000 Ni\n0.500000 0.229498 0.500000 Ni\n0.000021 0.770506 0.750000 Ni\n-0.000021 0.770506 0.250000 Ni\n-0.000021 0.229493 0.250000 Ni\n0.000021 0.229493 0.750000 Ni\n-0.000000 0.500000 -0.000000 Sb\n-0.000000 0.500000 0.500000 Sb\n",
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"formula_full": "Mn6 Ni8 Sb2",
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"spacegroup": 123
},
{
"id": "jvasp-117125",
"created_at": "2022-09-04T14:38:50.765865Z",
"updated_at": "2022-09-04T14:38:50.765891Z",
"structure_string": "Li7 Mn2 Co3 O12\n1.0\n4.866194 -0.007824 1.047812\n1.432878 5.361012 1.051533\n0.019596 -0.060456 7.499927\nLi Mn Co O\n7 2 3 12\ndirect\n0.500628 0.651944 0.848802 Li\n0.507168 0.825974 0.158784 Li\n0.499373 0.348055 0.151198 Li\n0.500000 0.500000 0.500000 Li\n0.500000 0.000000 0.500000 Li\n0.492833 0.174026 0.841216 Li\n0.000000 0.500000 -0.000000 Li\n-0.002234 0.827077 0.674589 Mn\n0.002235 0.172922 0.325411 Mn\n-0.003085 0.333695 0.668793 Co\n0.003087 0.666303 0.331207 Co\n0.000000 0.000000 0.000000 Co\n0.218909 0.006938 0.753459 O\n0.779409 0.660967 0.582062 O\n0.769598 0.842191 0.905113 O\n0.773330 0.318550 0.907519 O\n0.770577 0.489505 0.261360 O\n0.781091 -0.006938 0.246541 O\n0.776752 0.156553 0.577675 O\n0.226671 0.681450 0.092480 O\n0.223248 0.843447 0.422325 O\n0.220592 0.339033 0.417938 O\n0.229423 0.510495 0.738640 O\n0.230402 0.157809 0.094887 O\n",
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],
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"volume": 195.84845411120088,
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"formula_full": "Li7 Mn2 Co3 O12",
"formula_reduced": "Li7Mn2(CoO4)3",
"formula_anonymous": "A2B3C7D12",
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}
]
}