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{
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{
"id": "jvasp-120448",
"created_at": "2022-09-04T14:38:37.961454Z",
"updated_at": "2022-09-04T14:38:37.961479Z",
"structure_string": "Cu8 Sn4 Se12\n1.0\n7.022913 0.000799 0.596154\n-3.582293 6.040570 0.596154\n-0.025135 -0.044135 13.546161\nCu Sn Se\n8 4 12\ndirect\n0.085559 0.918899 0.742383 Cu\n0.918898 0.085559 0.242383 Cu\n0.232150 0.739928 0.241350 Cu\n0.739927 0.232151 0.741350 Cu\n0.152786 0.315137 0.492013 Cu\n0.315136 0.152787 0.992013 Cu\n0.838142 0.659359 0.490858 Cu\n0.659359 0.838143 0.990858 Cu\n0.427520 0.573763 0.748958 Sn\n0.573762 0.427520 0.248958 Sn\n0.493106 0.004433 0.500098 Sn\n0.004432 0.493107 0.000098 Sn\n0.751693 0.911500 0.810624 Se\n0.114517 0.968707 0.561674 Se\n0.968706 0.114517 0.061674 Se\n0.477369 0.617630 0.548078 Se\n0.617630 0.477370 0.048078 Se\n0.557312 0.040909 0.298799 Se\n0.040908 0.557313 0.798799 Se\n0.832151 0.329153 0.560919 Se\n0.329153 0.832152 0.060919 Se\n0.394389 0.197493 0.811541 Se\n0.197492 0.394389 0.311541 Se\n0.911500 0.751693 0.310624 Se\n",
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"formula_full": "Cu8 Sn4 Se12",
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{
"id": "jvasp-36581",
"created_at": "2022-09-04T14:37:42.793970Z",
"updated_at": "2022-09-04T14:37:42.794004Z",
"structure_string": "Mg2 Si2 As4\n1.0\n5.946451 -0.000000 0.000000\n0.000000 5.946451 0.000000\n-2.973225 -2.973225 5.420950\nMg Si As\n2 2 4\ndirect\n0.500000 0.500000 0.000000 Mg\n0.750000 0.250000 0.500000 Mg\n0.000000 0.000000 0.000000 Si\n0.250000 0.750000 0.500000 Si\n0.124999 0.658046 0.750000 As\n0.341953 0.375000 0.250000 As\n0.908047 0.875000 0.250000 As\n0.624999 0.091952 0.750000 As\n",
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],
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"density": 3.503817924816879,
"density_atomic": 0.04173485378144239,
"volume": 191.68630713059403,
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"formula_full": "Mg2 Si2 As4",
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"formula_anonymous": "ABC2",
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"spacegroup": 122
},
{
"id": "jvasp-35319",
"created_at": "2022-09-04T14:37:33.608947Z",
"updated_at": "2022-09-04T14:37:33.608972Z",
"structure_string": "Pb2 S4\n1.0\n-3.083233 -3.083233 3.780668\n-3.083233 3.083233 -3.780668\n3.083233 -3.083233 -3.780668\nPb S\n2 4\ndirect\n0.000000 0.750000 0.750000 Pb\n0.000000 0.250000 0.250000 Pb\n0.259960 0.879979 0.379980 S\n0.740039 0.120020 0.620020 S\n0.500000 0.620021 0.879979 S\n0.500000 0.379979 0.120020 S\n",
"nsites": 6,
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"elements": [
"Pb",
"S"
],
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"density": 6.268096644487244,
"density_atomic": 0.04173592338123011,
"volume": 143.76104597456634,
"volume_molar": 14.429154244394498,
"formula_full": "Pb2 S4",
"formula_reduced": "PbS2",
"formula_anonymous": "AB2",
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"spacegroup": 140
},
{
"id": "jvasp-97749",
"created_at": "2022-09-04T14:38:10.561896Z",
"updated_at": "2022-09-04T14:38:10.561913Z",
"structure_string": "La6 Ga8 Cl2\n1.0\n7.084867 -0.002779 -3.985777\n-4.661169 6.658112 -0.157514\n-0.001945 0.002779 8.129069\nLa Ga Cl\n6 8 2\ndirect\n0.821269 0.160635 0.660634 La\n0.499999 0.660635 0.839365 La\n0.500000 0.339365 0.160635 La\n-0.000000 0.250000 0.250000 La\n0.178730 0.839365 0.339365 La\n-0.000001 0.750000 0.750000 La\n0.786056 0.445685 0.945685 Ga\n0.500000 0.340371 0.554315 Ga\n0.786056 0.840371 0.340371 Ga\n0.500000 0.945685 0.159629 Ga\n0.500000 0.054315 0.840371 Ga\n0.213944 0.554315 0.054315 Ga\n0.500000 0.659629 0.445685 Ga\n0.213943 0.159629 0.659629 Ga\n0.000000 0.000000 0.000000 Cl\n-0.000000 0.500000 0.500000 Cl\n",
"nsites": 16,
"nelements": 3,
"elements": [
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"Ga",
"Cl"
],
"chemical_system": "Cl-Ga-La",
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"density_atomic": 0.04173612463074517,
"volume": 383.3609407092268,
"volume_molar": 14.429084667731113,
"formula_full": "La6 Ga8 Cl2",
"formula_reduced": "La3Ga4Cl",
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"spacegroup": 140
},
{
"id": "jvasp-105975",
"created_at": "2022-09-04T14:36:21.277856Z",
"updated_at": "2022-09-04T14:36:21.277888Z",
"structure_string": "Tm2 In1 Ag1\n1.0\n3.569240 -0.000000 -0.000000\n0.000000 3.569240 0.000000\n0.000000 -0.000000 7.523073\nTm In Ag\n2 1 1\ndirect\n0.000000 0.000000 0.765125 Tm\n0.000000 0.000000 0.234875 Tm\n0.500000 0.500000 0.500000 In\n0.500000 0.500000 0.000000 Ag\n",
"nsites": 4,
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"elements": [
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"formula_reduced": "Tm2InAg",
"formula_anonymous": "ABC2",
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"spacegroup": 123
},
{
"id": "jvasp-17254",
"created_at": "2022-09-04T14:35:47.549073Z",
"updated_at": "2022-09-04T14:35:47.549093Z",
"structure_string": "Cu2 Sn1 Se4\n1.0\n5.038006 0.000000 -2.259195\n-1.013091 4.935094 -2.259195\n-0.000542 -0.000665 6.745767\nCu Sn Se\n2 1 4\ndirect\n0.250000 0.749999 0.500000 Cu\n0.750001 0.249999 0.500001 Cu\n0.500000 0.500000 0.000000 Sn\n0.657174 0.657172 0.749302 Se\n0.342827 0.907870 0.250698 Se\n0.907871 0.342826 0.250699 Se\n0.092129 0.092128 0.749302 Se\n",
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"elements": [
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"Sn",
"Se"
],
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"density": 5.561121939596222,
"density_atomic": 0.04173993643769917,
"volume": 167.7050948663558,
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"formula_full": "Cu2 Sn1 Se4",
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"formula_anonymous": "AB2C4",
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"spacegroup": 121
},
{
"id": "jvasp-25262",
"created_at": "2022-09-04T14:38:27.346821Z",
"updated_at": "2022-09-04T14:38:27.346833Z",
"structure_string": "Sc6\n1.0\n3.214103 -0.000000 0.000000\n-1.607052 2.783495 -0.000000\n-0.000000 -0.000000 16.066243\nSc\n6\ndirect\n0.500121 0.000000 0.500000 Sc\n0.499878 0.000000 0.000000 Sc\n-0.000000 0.499878 0.333333 Sc\n0.499878 0.499878 0.166667 Sc\n-0.000000 0.500120 0.833333 Sc\n0.500120 0.500120 0.666667 Sc\n",
"nsites": 6,
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"elements": [
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],
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"density": 3.1161804116224436,
"density_atomic": 0.04174329080195338,
"volume": 143.73567308016908,
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"formula_full": "Sc6",
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"formula_anonymous": "A",
"energy_above_hull": 0.1260099999999999,
"spacegroup": 180
},
{
"id": "jvasp-56840",
"created_at": "2022-09-04T14:37:39.929668Z",
"updated_at": "2022-09-04T14:37:39.929683Z",
"structure_string": "Hf8 Te4\n1.0\n3.766114 0.000000 0.000000\n-1.883057 7.575693 -0.059052\n0.000000 0.009847 10.075655\nHf Te\n8 4\ndirect\n0.747054 0.494111 0.383537 Hf\n0.219801 0.439603 0.128293 Hf\n0.591877 0.183754 0.653195 Hf\n0.780197 0.560397 0.871707 Hf\n0.252944 0.505889 0.616463 Hf\n0.913231 0.826466 0.578494 Hf\n0.086767 0.173534 0.421506 Hf\n0.408121 0.816246 0.346805 Hf\n0.579566 0.159133 0.194432 Te\n0.866620 0.733245 0.130540 Te\n0.133378 0.266755 0.869460 Te\n0.420432 0.840867 0.805568 Te\n",
"nsites": 12,
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"elements": [
"Hf",
"Te"
],
"chemical_system": "Hf-Te",
"density": 11.196496501009111,
"density_atomic": 0.04174349620571978,
"volume": 287.469931623881,
"volume_molar": 14.426536604221557,
"formula_full": "Hf8 Te4",
"formula_reduced": "Hf2Te",
"formula_anonymous": "AB2",
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"spacegroup": 12
},
{
"id": "jvasp-78810",
"created_at": "2022-09-04T14:37:10.263692Z",
"updated_at": "2022-09-04T14:37:10.263722Z",
"structure_string": "Dy1 Cd2\n1.0\n-0.000195 -0.000113 -3.394183\n-2.472243 -4.282144 0.000106\n-2.472325 4.282192 -0.000000\nDy Cd\n1 2\ndirect\n0.000000 0.000000 0.000000 Dy\n0.499992 0.333340 0.666670 Cd\n0.500006 0.666657 0.333328 Cd\n",
"nsites": 3,
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],
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"density": 8.949400687096281,
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},
{
"id": "jvasp-68638",
"created_at": "2022-09-04T14:36:04.962415Z",
"updated_at": "2022-09-04T14:36:04.962447Z",
"structure_string": "Be1 Hg1 Sb2\n1.0\n-2.039295 2.039295 5.759943\n2.039295 -2.039295 5.759943\n2.039295 2.039295 -5.759943\nBe Hg Sb\n1 1 2\ndirect\n0.500000 0.500000 0.000000 Be\n0.749999 0.250000 0.499999 Hg\n0.000000 0.000000 0.000000 Sb\n0.250000 0.749999 0.499999 Sb\n",
"nsites": 4,
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],
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"formula_full": "Be1 Hg1 Sb2",
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"spacegroup": 119
},
{
"id": "jvasp-103641",
"created_at": "2022-09-04T14:36:51.523047Z",
"updated_at": "2022-09-04T14:36:51.523066Z",
"structure_string": "Yb4 Pb2 Au4\n1.0\n8.092081 -0.000000 0.000000\n0.000000 8.092081 0.000000\n-0.000000 -0.000000 3.658099\nYb Pb Au\n4 2 4\ndirect\n0.329437 0.829437 -0.000000 Yb\n0.670563 0.170563 -0.000000 Yb\n0.829437 0.670563 -0.000000 Yb\n0.170563 0.329437 -0.000000 Yb\n0.000000 0.000000 0.500000 Pb\n0.500000 0.500000 0.500000 Pb\n0.374214 0.125786 0.500000 Au\n0.625786 0.874214 0.500000 Au\n0.874214 0.374214 0.500000 Au\n0.125786 0.625786 0.500000 Au\n",
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"formula_full": "Yb4 Pb2 Au4",
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},
{
"id": "jvasp-37817",
"created_at": "2022-09-04T14:37:58.516587Z",
"updated_at": "2022-09-04T14:37:58.516617Z",
"structure_string": "Ca2 Ag1 Ge1\n1.0\n-0.000003 3.631903 3.631904\n3.631905 -0.000001 3.631902\n3.631905 3.631901 -0.000001\nCa Ag Ge\n2 1 1\ndirect\n0.500000 0.499999 0.500000 Ca\n0.000000 0.000000 0.000000 Ca\n0.250000 0.250000 0.250000 Ag\n0.750000 0.749999 0.749999 Ge\n",
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}
]
}