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{
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"results": [
{
"id": "jvasp-55675",
"created_at": "2022-09-04T14:38:10.082494Z",
"updated_at": "2022-09-04T14:38:10.082517Z",
"structure_string": "Ba4 Zn4 Cl16\n1.0\n6.540304 -0.000000 0.000000\n0.000000 6.765391 0.000000\n0.000000 0.000000 15.440093\nBa Zn Cl\n4 4 16\ndirect\n0.500000 0.750000 0.629433 Ba\n0.000000 0.250000 0.870567 Ba\n0.500000 0.250000 0.370567 Ba\n0.000000 0.750000 0.129433 Ba\n0.000000 0.750000 0.388880 Zn\n0.500000 0.250000 0.111120 Zn\n0.000000 0.250000 0.611120 Zn\n0.500000 0.750000 0.888880 Zn\n0.743193 0.595157 0.462367 Cl\n0.243194 0.404843 0.037632 Cl\n0.243194 0.904843 0.962367 Cl\n0.743193 0.095157 0.537632 Cl\n0.256806 0.404843 0.537632 Cl\n0.756806 0.595157 0.962367 Cl\n0.862438 0.987125 0.298549 Cl\n0.137562 0.012875 0.701451 Cl\n0.637561 0.487125 0.201451 Cl\n0.137562 0.512875 0.298549 Cl\n0.256806 0.904843 0.462367 Cl\n0.637561 0.987125 0.798549 Cl\n0.362438 0.512875 0.798549 Cl\n0.862438 0.487125 0.701451 Cl\n0.362438 0.012875 0.201451 Cl\n0.756806 0.095157 0.037632 Cl\n",
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{
"id": "jvasp-76954",
"created_at": "2022-09-04T14:38:13.081800Z",
"updated_at": "2022-09-04T14:38:13.081810Z",
"structure_string": "Ca1 Sc1 Hg2\n1.0\n-11.992578 2.822820 -2.314273\n-8.789672 0.578163 0.987239\n-7.312284 4.756848 -1.571672\nCa Sc Hg\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Ca\n0.500000 0.000001 0.000000 Sc\n0.749943 0.000029 0.000028 Hg\n0.250056 -0.000028 -0.000028 Hg\n",
"nsites": 4,
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],
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"volume": 94.82103399694336,
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"formula_full": "Ca1 Sc1 Hg2",
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{
"id": "jvasp-33819",
"created_at": "2022-09-04T14:38:05.455802Z",
"updated_at": "2022-09-04T14:38:05.455829Z",
"structure_string": "Dy2 Br6\n1.0\n9.577890 -0.000246 0.000000\n-4.789160 8.294886 -0.000010\n-0.000000 -0.000004 3.741623\nDy Br\n2 6\ndirect\n0.333337 0.666671 0.750006 Dy\n0.666665 0.333330 0.249994 Dy\n0.206400 0.412800 0.249997 Br\n0.587208 0.793603 0.249997 Br\n0.206399 0.793601 0.249997 Br\n0.793600 0.587200 0.750003 Br\n0.412792 0.206398 0.750003 Br\n0.793602 0.206399 0.750003 Br\n",
"nsites": 8,
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"elements": [
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],
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"density": 4.493660559906807,
"density_atomic": 0.026912629587154107,
"volume": 297.2582063782629,
"volume_molar": 22.376634510937865,
"formula_full": "Dy2 Br6",
"formula_reduced": "DyBr3",
"formula_anonymous": "AB3",
"energy_above_hull": 0.0,
"spacegroup": 194
},
{
"id": "jvasp-109416",
"created_at": "2022-09-04T14:38:09.829412Z",
"updated_at": "2022-09-04T14:38:09.829442Z",
"structure_string": "Bi1 Pb2 F7\n1.0\n3.956158 0.032150 -8.919829\n-0.148143 3.953514 -8.919829\n-0.030717 -0.032150 9.757745\nBi Pb F\n1 2 7\ndirect\n0.500001 0.499999 -0.000000 Bi\n0.833808 0.833806 -0.000000 Pb\n0.166193 0.166193 -0.000000 Pb\n0.250000 0.749999 0.500000 F\n0.584558 0.084558 0.500000 F\n0.915442 0.415441 0.500000 F\n0.084558 0.584558 0.500000 F\n0.415442 0.915441 0.500000 F\n0.750000 0.250000 0.500000 F\n0.000000 0.000000 0.000000 F\n",
"nsites": 10,
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"elements": [
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"F"
],
"chemical_system": "Bi-F-Pb",
"density": 8.35019816524071,
"density_atomic": 0.0664834941099146,
"volume": 150.41327375885788,
"volume_molar": 9.058099067482564,
"formula_full": "Bi1 Pb2 F7",
"formula_reduced": "BiPb2F7",
"formula_anonymous": "AB2C7",
"energy_above_hull": 0.0,
"spacegroup": 139
},
{
"id": "jvasp-12483",
"created_at": "2022-09-04T14:38:10.046929Z",
"updated_at": "2022-09-04T14:38:10.046948Z",
"structure_string": "Pb4 I4 Cl4\n1.0\n4.644140 -0.000000 0.000000\n0.000000 8.182603 0.000000\n0.000000 0.000000 9.666920\nPb I Cl\n4 4 4\ndirect\n0.250000 0.717527 0.616399 Pb\n0.750000 0.282473 0.383601 Pb\n0.250000 0.217527 0.883601 Pb\n0.750000 0.782473 0.116399 Pb\n0.250000 0.467996 0.169970 I\n0.750000 0.032003 0.669970 I\n0.250000 0.967996 0.330030 I\n0.750000 0.532003 0.830030 I\n0.750000 0.639852 0.438591 Cl\n0.250000 0.860147 0.938591 Cl\n0.750000 0.139852 0.061409 Cl\n0.250000 0.360147 0.561409 Cl\n",
"nsites": 12,
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"elements": [
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"chemical_system": "Cl-I-Pb",
"density": 6.6819952940102985,
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"volume": 367.3541146243804,
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"formula_full": "Pb4 I4 Cl4",
"formula_reduced": "PbICl",
"formula_anonymous": "ABC",
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"spacegroup": 62
},
{
"id": "jvasp-58960",
"created_at": "2022-09-04T14:38:17.971465Z",
"updated_at": "2022-09-04T14:38:17.971491Z",
"structure_string": "Hg2 Au4 F16\n1.0\n5.768360 -0.000000 0.000000\n0.000000 5.768360 0.000000\n-0.000000 0.000000 10.537890\nHg Au F\n2 4 16\ndirect\n0.000000 0.000000 0.750000 Hg\n0.000000 0.000000 0.250000 Hg\n0.500000 0.000000 0.500000 Au\n0.000000 0.500000 0.500000 Au\n0.500000 0.000000 0.000000 Au\n0.000000 0.500000 0.000000 Au\n0.317234 0.161437 0.370487 F\n0.682766 0.838563 0.370487 F\n0.161437 0.317234 0.129513 F\n0.161437 0.682766 0.370487 F\n0.838563 0.317234 0.370487 F\n0.682766 0.161437 0.129513 F\n0.317234 0.838563 0.129513 F\n0.161437 0.682766 0.629513 F\n0.317234 0.838563 0.870487 F\n0.161437 0.317234 0.870487 F\n0.838563 0.317234 0.629513 F\n0.838563 0.682766 0.870487 F\n0.317234 0.161437 0.629513 F\n0.682766 0.838563 0.629513 F\n0.838563 0.682766 0.129513 F\n0.682766 0.161437 0.870487 F\n",
"nsites": 22,
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"elements": [
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],
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"density": 7.070604744197258,
"density_atomic": 0.0627428593502435,
"volume": 350.637510432725,
"volume_molar": 9.598129288917448,
"formula_full": "Hg2 Au4 F16",
"formula_reduced": "Hg(AuF4)2",
"formula_anonymous": "AB2C8",
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"spacegroup": 124
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{
"id": "jvasp-109549",
"created_at": "2022-09-04T14:38:28.438426Z",
"updated_at": "2022-09-04T14:38:28.438458Z",
"structure_string": "K3 In1\n1.0\n5.509098 -0.000000 3.180679\n1.836366 5.194028 3.180679\n-0.000000 -0.000000 6.361359\nK In\n3 1\ndirect\n0.250000 0.250000 0.250000 K\n0.750001 0.750000 0.750000 K\n0.500000 0.500000 0.500000 K\n0.000000 0.000000 0.000000 In\n",
"nsites": 4,
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"elements": [
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"volume": 182.02652991868536,
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"formula_full": "K3 In1",
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"spacegroup": 225
},
{
"id": "jvasp-110201",
"created_at": "2022-09-04T14:38:17.966988Z",
"updated_at": "2022-09-04T14:38:17.967008Z",
"structure_string": "Na2 Tl2 O2\n1.0\n3.521737 -0.000000 0.000000\n-1.760868 3.049914 0.000000\n-0.000000 -0.000000 11.399624\nNa Tl O\n2 2 2\ndirect\n0.333333 0.666666 0.394445 Na\n0.666667 0.333333 0.894445 Na\n0.666667 0.333333 0.616456 Tl\n0.333333 0.666666 0.116457 Tl\n0.000000 0.000000 0.489098 O\n0.000000 0.000000 0.989098 O\n",
"nsites": 6,
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"elements": [
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"density_atomic": 0.04900227122193579,
"volume": 122.44330416493246,
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"formula_full": "Na2 Tl2 O2",
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"spacegroup": 186
},
{
"id": "jvasp-37638",
"created_at": "2022-09-04T14:38:05.435858Z",
"updated_at": "2022-09-04T14:38:05.435881Z",
"structure_string": "Sr3 Yb1\n1.0\n0.000000 4.578885 4.578885\n4.578885 -0.000000 4.578885\n4.578885 4.578885 0.000000\nYb Sr\n1 3\ndirect\n0.749999 0.749999 0.749999 Yb\n0.000000 0.000000 0.000000 Sr\n0.499999 0.499999 0.499999 Sr\n0.250000 0.250000 0.250000 Sr\n",
"nsites": 4,
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"spacegroup": 225
},
{
"id": "jvasp-110038",
"created_at": "2022-09-04T14:38:17.965631Z",
"updated_at": "2022-09-04T14:38:17.965659Z",
"structure_string": "Sr6 Tb2\n1.0\n7.991358 0.000000 0.000000\n-3.995679 6.920719 0.000000\n-0.000000 -0.000000 6.465285\nTb Sr\n2 6\ndirect\n0.333333 0.666667 0.749999 Tb\n0.666667 0.333333 0.250000 Tb\n0.171616 0.343232 0.250000 Sr\n0.656768 0.828385 0.250000 Sr\n0.171616 0.828385 0.250000 Sr\n0.828385 0.656768 0.749999 Sr\n0.343232 0.171616 0.749999 Sr\n0.828385 0.171616 0.749999 Sr\n",
"nsites": 8,
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"volume": 357.56868463528565,
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},
{
"id": "jvasp-17656",
"created_at": "2022-09-04T14:38:28.161207Z",
"updated_at": "2022-09-04T14:38:28.161217Z",
"structure_string": "Ca3 Pb1 O1\n1.0\n4.830304 0.000000 0.000000\n0.000000 4.830304 0.000000\n-0.000000 0.000000 4.830304\nCa Pb O\n3 1 1\ndirect\n0.500000 0.000000 0.500000 Ca\n0.000000 0.500000 0.500000 Ca\n0.500000 0.500000 0.000000 Ca\n0.000000 0.000000 0.000000 Pb\n0.500000 0.500000 0.500000 O\n",
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"formula_full": "Ca3 Pb1 O1",
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"spacegroup": 221
},
{
"id": "jvasp-22498",
"created_at": "2022-09-04T14:38:14.315593Z",
"updated_at": "2022-09-04T14:38:14.315602Z",
"structure_string": "Mg1 Sn1 F6\n1.0\n4.586515 0.083231 3.041390\n1.675389 4.270377 3.041390\n0.119713 0.083231 5.501985\nMg Sn F\n1 1 6\ndirect\n0.500000 0.500000 0.500000 Mg\n0.000000 0.000000 0.000000 Sn\n0.384044 0.116783 0.748900 F\n0.116783 0.748900 0.384044 F\n0.251100 0.615956 0.883218 F\n0.883218 0.251100 0.615956 F\n0.615956 0.883218 0.251100 F\n0.748900 0.384044 0.116782 F\n",
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}
]
}