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{
"id": "jvasp-119084",
"created_at": "2022-09-04T14:38:34.030841Z",
"updated_at": "2022-09-04T14:38:34.030852Z",
"structure_string": "Nd4 Si4 Pd8\n1.0\n5.687588 -0.000000 0.000000\n0.000000 6.960613 0.000000\n-0.000000 -0.000000 7.588291\nNd Si Pd\n4 4 8\ndirect\n0.144219 0.750000 0.531200 Nd\n0.855781 0.250000 0.468800 Nd\n0.644219 0.250000 0.968800 Nd\n0.355781 0.750000 0.031200 Nd\n0.851688 0.750000 0.876138 Si\n0.148313 0.250000 0.123862 Si\n0.351687 0.250000 0.623862 Si\n0.648313 0.750000 0.376138 Si\n0.592467 0.551873 0.675699 Pd\n0.407533 0.448126 0.324301 Pd\n0.092467 0.448126 0.824301 Pd\n0.407533 0.051874 0.324301 Pd\n0.907534 0.551873 0.175699 Pd\n0.592467 0.948126 0.675699 Pd\n0.907534 0.948126 0.175699 Pd\n0.092467 0.051874 0.824301 Pd\n",
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{
"id": "jvasp-114935",
"created_at": "2022-09-04T14:38:41.373755Z",
"updated_at": "2022-09-04T14:38:41.373780Z",
"structure_string": "Sr1 P1 F2\n1.0\n3.448187 0.000000 -0.000000\n-0.000000 3.448187 0.000000\n-0.000000 0.000000 6.318151\nSr P F\n1 1 2\ndirect\n0.500001 0.500001 0.582570 Sr\n0.000000 0.000000 0.981822 P\n0.000000 0.000000 0.477139 F\n0.500001 0.500001 0.968469 F\n",
"nsites": 4,
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"formula_full": "Sr1 P1 F2",
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"spacegroup": 99
},
{
"id": "jvasp-110835",
"created_at": "2022-09-04T14:38:37.139237Z",
"updated_at": "2022-09-04T14:38:37.139255Z",
"structure_string": "Nd2 Mg1 Cd1\n1.0\n4.707893 -0.000000 2.718103\n1.569298 4.438644 2.718103\n-0.000000 -0.000000 5.436206\nNd Mg Cd\n2 1 1\ndirect\n0.750000 0.749999 0.750000 Nd\n0.250000 0.250000 0.250000 Nd\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Cd\n",
"nsites": 4,
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"elements": [
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"Mg",
"Cd"
],
"chemical_system": "Cd-Mg-Nd",
"density": 6.215406677725819,
"density_atomic": 0.03521171581076563,
"volume": 113.59855400108164,
"volume_molar": 17.102662058174374,
"formula_full": "Nd2 Mg1 Cd1",
"formula_reduced": "Nd2MgCd",
"formula_anonymous": "ABC2",
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"spacegroup": 225
},
{
"id": "jvasp-37596",
"created_at": "2022-09-04T14:38:36.101886Z",
"updated_at": "2022-09-04T14:38:36.101905Z",
"structure_string": "Y1 Tm1 Mg2\n1.0\n0.000000 3.751733 3.751733\n3.751733 0.000000 3.751733\n3.751733 3.751733 0.000000\nY Tm Mg\n1 1 2\ndirect\n0.749999 0.749999 0.749999 Y\n0.250000 0.250000 0.250000 Tm\n0.000000 0.000000 0.000000 Mg\n0.500001 0.500001 0.500001 Mg\n",
"nsites": 4,
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"elements": [
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"Mg"
],
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"density": 4.818180243993325,
"density_atomic": 0.037873393983223466,
"volume": 105.61503945941192,
"volume_molar": 15.90071584993832,
"formula_full": "Y1 Tm1 Mg2",
"formula_reduced": "YTmMg2",
"formula_anonymous": "ABC2",
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"spacegroup": 225
},
{
"id": "jvasp-110952",
"created_at": "2022-09-04T14:38:37.111898Z",
"updated_at": "2022-09-04T14:38:37.111917Z",
"structure_string": "Zn1 Hg1 Se2\n1.0\n4.059582 0.012701 6.175220\n1.857455 3.609740 6.175220\n0.020746 0.012701 7.390069\nZn Hg Se\n1 1 2\ndirect\n0.498937 0.498935 0.498935 Zn\n0.003196 0.003196 0.003196 Hg\n0.130996 0.130996 0.130996 Se\n0.616873 0.616872 0.616871 Se\n",
"nsites": 4,
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"elements": [
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"Hg",
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],
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"density": 6.549049067888447,
"density_atomic": 0.03721399167727835,
"volume": 107.48645387703114,
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"formula_full": "Zn1 Hg1 Se2",
"formula_reduced": "ZnHgSe2",
"formula_anonymous": "ABC2",
"energy_above_hull": 0.0,
"spacegroup": 160
},
{
"id": "jvasp-12888",
"created_at": "2022-09-04T14:38:34.059096Z",
"updated_at": "2022-09-04T14:38:34.059124Z",
"structure_string": "Li4 Bi4 O8\n1.0\n4.594341 -0.000022 -1.223144\n-0.376854 5.073923 -1.415454\n0.153696 0.001783 9.817943\nLi Bi O\n4 4 8\ndirect\n0.999260 0.249257 0.498514 Li\n0.500743 0.750744 0.501488 Li\n0.000742 0.750742 0.501486 Li\n0.499259 0.249255 0.498513 Li\n0.088564 0.333174 0.177188 Bi\n0.911437 0.666825 0.822813 Bi\n0.411438 0.155992 0.822812 Bi\n0.588563 0.844007 0.177188 Bi\n0.202539 0.453841 0.405081 O\n0.797463 0.546159 0.594920 O\n0.297464 0.048764 0.594921 O\n0.702538 0.951235 0.405080 O\n0.079694 0.915421 0.158922 O\n0.920308 0.084578 0.841079 O\n0.420304 0.756512 0.841078 O\n0.579697 0.243487 0.158923 O\n",
"nsites": 16,
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"elements": [
"Li",
"Bi",
"O"
],
"chemical_system": "Bi-Li-O",
"density": 7.164796031295078,
"density_atomic": 0.06961499745814845,
"volume": 229.83553234515267,
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"formula_full": "Li4 Bi4 O8",
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"spacegroup": 72
},
{
"id": "jvasp-116134",
"created_at": "2022-09-04T14:38:41.414582Z",
"updated_at": "2022-09-04T14:38:41.414611Z",
"structure_string": "Li2 P1 H1\n1.0\n-2.117110 3.219015 1.909938\n2.117110 -3.219015 1.909938\n2.117110 3.219015 -1.909938\nLi P H\n2 1 1\ndirect\n0.320100 0.607373 0.712724 Li\n0.894647 0.607373 0.287274 Li\n0.094204 0.094204 -0.000000 P\n0.471045 0.471045 -0.000000 H\n",
"nsites": 4,
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"elements": [
"Li",
"P",
"H"
],
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"density": 1.4627581267911653,
"density_atomic": 0.07682707637001919,
"volume": 52.06497746621203,
"volume_molar": 7.8385655741939235,
"formula_full": "Li2 P1 H1",
"formula_reduced": "Li2PH",
"formula_anonymous": "ABC2",
"energy_above_hull": 1.603833875,
"spacegroup": 44
},
{
"id": "jvasp-114898",
"created_at": "2022-09-04T14:38:42.378510Z",
"updated_at": "2022-09-04T14:38:42.378537Z",
"structure_string": "In1 Cu1 O2\n1.0\n1.668352 0.963224 5.832756\n-1.668352 0.963224 5.832756\n-0.000000 -1.926447 5.832756\nIn Cu O\n1 1 2\ndirect\n0.000000 0.000000 0.000000 In\n0.500000 0.500000 0.500002 Cu\n0.394595 0.394595 0.394597 O\n0.605405 0.605405 0.605408 O\n",
"nsites": 4,
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"elements": [
"In",
"Cu",
"O"
],
"chemical_system": "Cu-In-O",
"density": 6.211237699410322,
"density_atomic": 0.0711246432023036,
"volume": 56.239297940976485,
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"formula_full": "In1 Cu1 O2",
"formula_reduced": "InCuO2",
"formula_anonymous": "ABC2",
"energy_above_hull": 0.653624355,
"spacegroup": 166
},
{
"id": "jvasp-110492",
"created_at": "2022-09-04T14:38:37.926136Z",
"updated_at": "2022-09-04T14:38:37.926165Z",
"structure_string": "Mn2 Ge2 As4\n1.0\n5.273026 0.035610 -4.615672\n-1.062276 5.165041 -4.615672\n-0.028832 -0.035610 7.007739\nMn Ge As\n2 2 4\ndirect\n0.250000 0.750000 0.500000 Mn\n0.500000 0.500000 0.000000 Mn\n0.750001 0.250000 0.500001 Ge\n0.000000 0.000000 0.000000 Ge\n0.138285 0.125000 0.513285 As\n0.611715 0.625000 0.486716 As\n0.875000 0.388285 0.013285 As\n0.375000 0.861715 -0.013285 As\n",
"nsites": 8,
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"elements": [
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"Ge",
"As"
],
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"density": 4.864514383351572,
"density_atomic": 0.0422387122597066,
"volume": 189.39971348585735,
"volume_molar": 14.25739668144379,
"formula_full": "Mn2 Ge2 As4",
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},
{
"id": "jvasp-114540",
"created_at": "2022-09-04T14:38:42.386960Z",
"updated_at": "2022-09-04T14:38:42.386996Z",
"structure_string": "Ba2 Br1 N1\n1.0\n2.074898 1.197943 7.933309\n-2.074898 1.197943 7.933309\n-0.000000 -2.395886 7.933309\nBa Br N\n2 1 1\ndirect\n0.228965 0.228965 0.228966 Ba\n0.771033 0.771033 0.771036 Ba\n0.000000 0.000000 0.000000 Br\n0.499999 0.499999 0.500001 N\n",
"nsites": 4,
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"elements": [
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],
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"density": 5.172783572984277,
"density_atomic": 0.0338081545067037,
"volume": 118.31465095815432,
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"formula_full": "Ba2 Br1 N1",
"formula_reduced": "Ba2BrN",
"formula_anonymous": "ABC2",
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"spacegroup": 166
},
{
"id": "jvasp-9820",
"created_at": "2022-09-04T14:38:30.649655Z",
"updated_at": "2022-09-04T14:38:30.649671Z",
"structure_string": "Mg4 Cr4 O8\n1.0\n2.920767 -0.000129 -0.000106\n0.000285 7.551685 -0.136918\n0.000431 1.052978 7.750808\nMg Cr O\n4 4 8\ndirect\n0.749994 0.962147 0.169548 Mg\n0.250005 0.037852 0.830451 Mg\n0.249996 0.316511 0.064210 Mg\n0.750003 0.683488 0.935789 Mg\n0.250005 0.808909 0.562040 Cr\n0.249991 0.601163 0.281215 Cr\n0.750008 0.398837 0.718785 Cr\n0.749994 0.191090 0.437959 Cr\n0.249999 0.244146 0.615054 O\n0.250014 0.517303 0.840072 O\n0.749985 0.482696 0.159928 O\n0.750000 0.755854 0.384945 O\n0.750010 0.878803 0.718617 O\n0.249998 0.831352 0.043900 O\n0.249989 0.121196 0.281382 O\n0.750002 0.168647 0.956099 O\n",
"nsites": 16,
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],
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"density": 4.19740593405073,
"density_atomic": 0.09336063789698085,
"volume": 171.37843485661764,
"volume_molar": 6.450406612094011,
"formula_full": "Mg4 Cr4 O8",
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"formula_anonymous": "ABC2",
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"spacegroup": 11
},
{
"id": "jvasp-115560",
"created_at": "2022-09-04T14:38:42.461665Z",
"updated_at": "2022-09-04T14:38:42.461692Z",
"structure_string": "Ba1 Tl1 Cl2\n1.0\n3.782057 0.000000 0.000000\n0.000000 3.782057 0.000000\n0.000000 0.000000 9.310380\nBa Tl Cl\n1 1 2\ndirect\n0.500000 0.500000 0.000000 Ba\n0.500000 0.500000 0.500000 Tl\n0.000000 0.000000 0.184580 Cl\n0.000000 0.000000 0.815419 Cl\n",
"nsites": 4,
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],
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"formula_full": "Ba1 Tl1 Cl2",
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"spacegroup": 123
}
]
}