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{
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"results": [
{
"id": "jvasp-44629",
"created_at": "2022-09-04T14:38:13.525548Z",
"updated_at": "2022-09-04T14:38:13.525573Z",
"structure_string": "Mn1 Co4 O8\n1.0\n5.675760 0.003661 0.032900\n-2.834646 -4.899616 -0.026947\n-2.808991 1.470292 -4.691443\nMn Co O\n1 4 8\ndirect\n0.499999 -0.000001 0.000000 Mn\n-0.000002 0.500000 0.500000 Co\n-0.000000 -0.000001 -0.000000 Co\n0.499999 0.500000 0.000001 Co\n0.000002 0.500003 -0.000000 Co\n0.533989 0.273242 0.794545 O\n0.029406 0.763384 0.784300 O\n0.518473 0.763378 0.784320 O\n0.034694 0.279283 0.789884 O\n0.965305 0.720717 0.210116 O\n0.481527 0.236624 0.215679 O\n0.970596 0.236617 0.215701 O\n0.466010 0.726759 0.205454 O\n",
"nsites": 13,
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"elements": [
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],
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"density": 5.345678288028059,
"density_atomic": 0.0999607151191634,
"volume": 130.05109041589657,
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"formula_full": "Mn1 Co4 O8",
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"formula_anonymous": "AB4C8",
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{
"id": "jvasp-11120",
"created_at": "2022-09-04T14:38:13.591530Z",
"updated_at": "2022-09-04T14:38:13.591556Z",
"structure_string": "Rb1 Sc5 Te8\n1.0\n4.080435 0.000000 -0.792757\n-0.482663 9.928109 -2.484337\n-0.003080 0.017489 10.881824\nRb Sc Te\n1 5 8\ndirect\n0.000000 0.000000 0.000000 Rb\n0.205149 0.845367 0.410295 Sc\n0.500001 0.500000 -0.000000 Sc\n0.844196 0.522567 0.688388 Sc\n0.155806 0.477434 0.311611 Sc\n0.794853 0.154633 0.589704 Sc\n0.925428 0.333013 0.850853 Te\n0.074574 0.666987 0.149146 Te\n0.584756 0.313462 0.169508 Te\n0.415246 0.686538 0.830491 Te\n0.663675 0.999237 0.327346 Te\n0.336327 0.000763 0.672653 Te\n0.737997 0.659313 0.475991 Te\n0.262005 0.340687 0.524008 Te\n",
"nsites": 14,
"nelements": 3,
"elements": [
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"Sc",
"Te"
],
"chemical_system": "Rb-Sc-Te",
"density": 5.011994273832096,
"density_atomic": 0.031746510523912565,
"volume": 440.99334915737336,
"volume_molar": 18.96945730606807,
"formula_full": "Rb1 Sc5 Te8",
"formula_reduced": "RbSc5Te8",
"formula_anonymous": "AB5C8",
"energy_above_hull": 1.6176520273809527,
"spacegroup": 12
},
{
"id": "jvasp-9462",
"created_at": "2022-09-04T14:38:13.687783Z",
"updated_at": "2022-09-04T14:38:13.687793Z",
"structure_string": "Mg2 Sb3 O8\n1.0\n5.499932 0.246839 -1.259609\n-0.922680 5.483821 -2.954136\n0.155705 -0.359146 5.995704\nMg Sb O\n2 3 8\ndirect\n0.585452 0.705998 0.411996 Mg\n0.414545 0.294002 0.588002 Mg\n0.500000 0.999999 -0.000001 Sb\n0.999999 0.741527 -0.000001 Sb\n0.999999 0.258473 -0.000000 Sb\n0.141184 0.401650 0.803300 O\n0.858815 0.598348 0.196697 O\n0.098670 0.893903 0.787804 O\n0.901329 0.106096 0.212192 O\n0.344897 0.372806 0.266810 O\n0.344897 0.894004 0.266810 O\n0.655103 0.105994 0.733188 O\n0.655103 0.627193 0.733187 O\n",
"nsites": 13,
"nelements": 3,
"elements": [
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"Sb",
"O"
],
"chemical_system": "Mg-O-Sb",
"density": 5.086347699036673,
"density_atomic": 0.0734840374880734,
"volume": 176.90916890773624,
"volume_molar": 8.195168591515408,
"formula_full": "Mg2 Sb3 O8",
"formula_reduced": "Mg2Sb3O8",
"formula_anonymous": "A2B3C8",
"energy_above_hull": 1.9854788000000003,
"spacegroup": 12
},
{
"id": "jvasp-34694",
"created_at": "2022-09-04T14:38:13.826547Z",
"updated_at": "2022-09-04T14:38:13.826558Z",
"structure_string": "Li3 Zn2 Sb1 O6\n1.0\n5.131553 -0.005100 -0.916133\n-1.399062 4.370886 -2.613040\n0.005926 -0.002362 5.281095\nLi Zn Sb O\n3 2 1 6\ndirect\n0.500001 0.170882 0.829118 Li\n0.500000 0.829119 0.170882 Li\n0.500000 0.500001 0.500000 Li\n0.000001 0.333539 0.666462 Zn\n0.000001 0.666463 0.333538 Zn\n0.000000 0.000000 0.000000 Sb\n0.761464 0.921795 0.606442 O\n0.230428 0.763452 0.763451 O\n0.238537 0.078206 0.393558 O\n0.761464 0.606443 0.921794 O\n0.769573 0.236549 0.236549 O\n0.238537 0.393559 0.078206 O\n",
"nsites": 12,
"nelements": 4,
"elements": [
"Li",
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"Sb",
"O"
],
"chemical_system": "Li-O-Sb-Zn",
"density": 5.180584688216571,
"density_atomic": 0.10134844551365768,
"volume": 118.40339473566848,
"volume_molar": 5.942015913000322,
"formula_full": "Li3 Zn2 Sb1 O6",
"formula_reduced": "Li3Zn2SbO6",
"formula_anonymous": "AB2C3D6",
"energy_above_hull": 1.3698831583333333,
"spacegroup": 12
},
{
"id": "jvasp-30122",
"created_at": "2022-09-04T14:38:13.870960Z",
"updated_at": "2022-09-04T14:38:13.870995Z",
"structure_string": "Mo6 O16\n1.0\n2.987804 -5.353174 -0.107298\n2.619433 5.353174 -1.441199\n2.241433 5.307494 8.116426\nMo O\n6 16\ndirect\n0.764682 0.777479 0.272253 Mo\n0.773502 0.226496 0.801035 Mo\n0.222520 0.235316 0.272254 Mo\n0.777480 0.764682 0.727743 Mo\n0.235317 0.222517 0.727744 Mo\n0.226498 0.773501 0.198967 Mo\n0.856154 0.143844 0.636848 O\n0.143847 0.856152 0.363156 O\n0.397886 0.602112 0.642284 O\n0.148397 0.388663 0.355999 O\n0.611335 0.851602 0.355998 O\n0.388661 0.148395 0.644000 O\n0.851603 0.611337 0.644000 O\n0.119139 0.354524 0.864543 O\n0.880857 0.645470 0.135457 O\n0.632792 0.367206 0.869132 O\n0.354529 0.119141 0.135457 O\n0.105317 0.894681 0.876631 O\n0.894681 0.105317 0.123368 O\n0.645473 0.880859 0.864543 O\n0.602109 0.397889 0.357713 O\n0.367207 0.632791 0.130868 O\n",
"nsites": 22,
"nelements": 2,
"elements": [
"Mo",
"O"
],
"chemical_system": "Mo-O",
"density": 4.869901313433991,
"density_atomic": 0.07758243163702905,
"volume": 283.5693537285276,
"volume_molar": 7.762248015342836,
"formula_full": "Mo6 O16",
"formula_reduced": "Mo3O8",
"formula_anonymous": "A3B8",
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"spacegroup": 12
},
{
"id": "jvasp-9379",
"created_at": "2022-09-04T14:38:13.972497Z",
"updated_at": "2022-09-04T14:38:13.972526Z",
"structure_string": "Na4 C2 O6\n1.0\n5.323500 0.000000 0.000000\n-2.661750 4.393825 -0.568677\n0.000000 -0.640031 5.937752\nNa C O\n4 2 6\ndirect\n0.668925 0.337851 0.739494 Na\n0.331075 0.662151 0.260506 Na\n0.000000 0.000000 0.000000 Na\n0.000000 0.000000 0.500000 Na\n0.336783 0.673566 0.751067 C\n0.663218 0.326435 0.248932 C\n0.213970 0.427940 0.833816 O\n0.390924 0.202884 0.291985 O\n0.188042 0.797117 0.708015 O\n0.811959 0.202884 0.291985 O\n0.609076 0.797117 0.708015 O\n0.786030 0.572061 0.166184 O\n",
"nsites": 12,
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"elements": [
"Na",
"C",
"O"
],
"chemical_system": "C-Na-O",
"density": 2.570259496674299,
"density_atomic": 0.08762350702215162,
"volume": 136.94955164219056,
"volume_molar": 6.872745641734673,
"formula_full": "Na4 C2 O6",
"formula_reduced": "Na2CO3",
"formula_anonymous": "AB2C3",
"energy_above_hull": 1.88138475,
"spacegroup": 12
},
{
"id": "jvasp-34381",
"created_at": "2022-09-04T14:38:14.010634Z",
"updated_at": "2022-09-04T14:38:14.010648Z",
"structure_string": "Na1 Zr2 Ni1 F11\n1.0\n5.291807 0.016576 2.012857\n1.011442 5.194274 2.012857\n-0.002169 -0.001792 7.803137\nNa Zr Ni F\n1 2 1 11\ndirect\n0.000000 0.000000 0.000000 Na\n0.508209 0.508210 0.762596 Zr\n0.491791 0.491791 0.237406 Zr\n-0.000000 0.000000 0.500000 Ni\n0.817974 0.221401 0.684935 F\n0.778600 0.182027 0.315066 F\n0.182026 0.778599 0.315067 F\n0.221400 0.817974 0.684935 F\n0.500000 0.500000 0.500001 F\n0.326976 0.673023 0.000000 F\n0.673024 0.326977 0.000000 F\n0.243131 0.243132 0.348703 F\n0.756868 0.756869 0.651298 F\n0.267552 0.267552 0.890772 F\n0.732448 0.732448 0.109229 F\n",
"nsites": 15,
"nelements": 4,
"elements": [
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"Zr",
"Ni",
"F"
],
"chemical_system": "F-Na-Ni-Zr",
"density": 3.6644124834463407,
"density_atomic": 0.0699650387666267,
"volume": 214.3927919490412,
"volume_molar": 8.607357140310139,
"formula_full": "Na1 Zr2 Ni1 F11",
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"formula_anonymous": "ABC2D11",
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"spacegroup": 12
},
{
"id": "jvasp-43720",
"created_at": "2022-09-04T14:38:14.124558Z",
"updated_at": "2022-09-04T14:38:14.124581Z",
"structure_string": "Li4 Fe2 O4 F2\n1.0\n5.032151 -0.041969 -0.001430\n1.541425 4.819793 0.000858\n0.772138 2.408463 4.493815\nLi Fe O F\n4 2 4 2\ndirect\n0.500572 0.998599 0.498744 Li\n0.000574 0.498595 0.498704 Li\n0.500597 0.669110 0.157680 Li\n0.500611 0.328030 0.839807 Li\n0.000605 0.808217 0.879414 Fe\n0.000595 0.188919 0.118017 Fe\n0.765496 0.589338 0.834716 O\n0.235701 0.071813 0.834704 O\n0.235688 0.407819 0.162708 O\n0.765500 0.925342 0.162710 O\n0.742576 0.252054 0.498722 F\n0.258607 0.745102 0.498709 F\n",
"nsites": 12,
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"elements": [
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"Fe",
"O",
"F"
],
"chemical_system": "F-Fe-Li-O",
"density": 3.669110083564004,
"density_atomic": 0.10981674001950423,
"volume": 109.27295781926067,
"volume_molar": 5.483809443742754,
"formula_full": "Li4 Fe2 O4 F2",
"formula_reduced": "Li2FeO2F",
"formula_anonymous": "ABC2D2",
"energy_above_hull": 1.4076037970833335,
"spacegroup": 12
},
{
"id": "jvasp-9255",
"created_at": "2022-09-04T14:38:14.572529Z",
"updated_at": "2022-09-04T14:38:14.572556Z",
"structure_string": "Ca4 Cu4 O8\n1.0\n-3.032787 -0.014005 0.014934\n1.477514 8.137891 -0.055392\n-0.039205 -0.764053 -8.541304\nCa Cu O\n4 4 8\ndirect\n0.710415 0.926899 0.335406 Ca\n0.293565 0.093187 0.692788 Ca\n0.846621 0.199435 0.060601 Ca\n0.157351 0.820646 0.967595 Ca\n0.619356 0.744846 0.625713 Cu\n0.025978 0.557379 0.198904 Cu\n0.977968 0.462699 0.829314 Cu\n0.384644 0.275248 0.402508 Cu\n0.838897 0.183750 0.507634 O\n0.552475 0.611719 0.793313 O\n0.451476 0.408361 0.234889 O\n0.165092 0.836350 0.520569 O\n0.739439 0.984918 0.854133 O\n0.596491 0.698495 0.151675 O\n0.264533 0.035159 0.174053 O\n0.407457 0.321582 0.876524 O\n",
"nsites": 16,
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"elements": [
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],
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"density": 4.274531483425151,
"density_atomic": 0.07592183699240451,
"volume": 210.74305672557284,
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"formula_full": "Ca4 Cu4 O8",
"formula_reduced": "CaCuO2",
"formula_anonymous": "ABC2",
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},
{
"id": "jvasp-107780",
"created_at": "2022-09-04T14:38:14.529326Z",
"updated_at": "2022-09-04T14:38:14.529350Z",
"structure_string": "Li2 Cu1 O2\n1.0\n3.413523 -0.017908 0.728789\n2.236942 2.578479 0.728789\n-0.017502 -0.007931 5.271903\nLi Cu O\n2 1 2\ndirect\n0.827719 0.827720 0.645148 Li\n0.172280 0.172280 0.354852 Li\n0.499999 0.500000 0.000000 Cu\n0.892742 0.892742 0.258517 O\n0.107257 0.107257 0.741483 O\n",
"nsites": 5,
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"elements": [
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],
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"density": 3.8948888871181544,
"density_atomic": 0.10717470094570535,
"volume": 46.65280104241203,
"volume_molar": 5.6189946945136,
"formula_full": "Li2 Cu1 O2",
"formula_reduced": "Li2CuO2",
"formula_anonymous": "AB2C2",
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"spacegroup": 12
},
{
"id": "jvasp-44379",
"created_at": "2022-09-04T14:38:14.622467Z",
"updated_at": "2022-09-04T14:38:14.622485Z",
"structure_string": "Zn4 Cr4 O16\n1.0\n5.004199 4.599764 -0.018242\n-5.004199 4.599764 0.018242\n-1.632005 0.000000 6.593858\nZn Cr O\n4 4 16\ndirect\n0.205446 0.794553 0.864163 Zn\n0.181670 0.181671 0.500000 Zn\n0.818328 0.818329 0.500000 Zn\n0.794553 0.205446 0.135837 Zn\n0.275776 0.724223 0.411139 Cr\n0.255078 0.255078 -0.000000 Cr\n0.744921 0.744921 -0.000000 Cr\n0.724223 0.275777 0.588862 Cr\n0.487305 0.218962 0.107052 O\n0.781037 0.512694 0.107052 O\n0.784863 0.513090 0.520584 O\n0.486909 0.215136 0.520584 O\n0.110585 0.199316 0.184531 O\n0.800683 0.889414 0.184531 O\n0.199316 0.110586 0.815469 O\n0.218962 0.487305 0.892948 O\n0.513090 0.784864 0.479416 O\n0.215135 0.486909 0.479416 O\n0.786975 0.213025 0.835196 O\n0.512694 0.781038 0.892948 O\n0.213024 0.786975 0.164805 O\n0.142653 0.857346 0.537069 O\n0.889414 0.800683 0.815469 O\n0.857346 0.142654 0.462931 O\n",
"nsites": 24,
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"elements": [
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],
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"density": 3.9728771927118003,
"density_atomic": 0.07913407799874696,
"volume": 303.28273996419125,
"volume_molar": 7.610047292261822,
"formula_full": "Zn4 Cr4 O16",
"formula_reduced": "ZnCrO4",
"formula_anonymous": "ABC4",
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"spacegroup": 12
},
{
"id": "jvasp-47758",
"created_at": "2022-09-04T14:38:15.013288Z",
"updated_at": "2022-09-04T14:38:15.013302Z",
"structure_string": "Li1 Mn3 O6\n1.0\n0.215352 -4.922122 0.136675\n4.153693 2.649622 0.136675\n-1.692304 0.880229 4.763936\nLi Mn O\n1 3 6\ndirect\n0.500000 0.500000 0.499999 Li\n0.000000 0.000000 0.000000 Mn\n0.668716 0.331282 -0.000001 Mn\n0.331282 0.668716 -0.000001 Mn\n0.270558 0.270559 0.793678 O\n0.402632 0.075209 0.207720 O\n0.075209 0.402632 0.207720 O\n0.924790 0.597367 0.792279 O\n0.597367 0.924790 0.792279 O\n0.729441 0.729441 0.206321 O\n",
"nsites": 10,
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"elements": [
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],
"chemical_system": "Li-Mn-O",
"density": 4.3443728833297675,
"density_atomic": 0.09771157811057961,
"volume": 102.34201712189173,
"volume_molar": 6.16318032770362,
"formula_full": "Li1 Mn3 O6",
"formula_reduced": "LiMn3O6",
"formula_anonymous": "AB3C6",
"energy_above_hull": 3.1488082724137927,
"spacegroup": 12
}
]
}