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{
"id": "jvasp-42223",
"created_at": "2022-09-04T14:38:27.805732Z",
"updated_at": "2022-09-04T14:38:27.805760Z",
"structure_string": "Sr4 Ta4 N4 O8\n1.0\n4.008493 4.094948 0.011412\n-4.008493 4.094948 0.011412\n0.000000 0.022759 8.109832\nSr Ta N O\n4 4 4 8\ndirect\n0.992201 0.007016 0.247721 Sr\n0.492988 0.507800 0.252281 Sr\n0.492201 0.507013 0.747718 Sr\n0.992985 0.007800 0.752278 Sr\n0.987267 0.495954 0.492127 Ta\n0.004048 0.512733 0.007869 Ta\n0.487268 0.995953 0.992131 Ta\n0.504046 0.012734 0.507872 Ta\n0.735483 0.264518 0.500000 N\n0.967012 0.532991 0.249998 N\n0.467010 0.032989 0.750001 N\n0.235482 0.764519 -0.000000 N\n0.274765 0.725236 0.500000 O\n0.541829 0.958174 0.249999 O\n0.041826 0.458171 0.750000 O\n0.269846 0.265435 0.037236 O\n0.769841 0.765433 0.537233 O\n0.234567 0.230160 0.462766 O\n0.734566 0.730155 0.962764 O\n0.774772 0.225228 -0.000000 O\n",
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{
"id": "jvasp-109687",
"created_at": "2022-09-04T14:38:19.447257Z",
"updated_at": "2022-09-04T14:38:19.447279Z",
"structure_string": "Sr1 Ta1 N1 O2\n1.0\n4.039921 -0.000000 0.000000\n0.000000 4.055091 0.000000\n0.000000 0.000000 4.083183\nSr Ta N O\n1 1 1 2\ndirect\n-0.000000 0.985184 -0.000000 Sr\n0.500000 0.489495 0.500000 Ta\n0.500000 0.516443 -0.000000 N\n-0.000000 0.505202 0.500000 O\n0.500000 0.003674 0.500000 O\n",
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],
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"volume": 66.89171362738597,
"volume_molar": 8.05662630283457,
"formula_full": "Sr1 Ta1 N1 O2",
"formula_reduced": "SrTaNO2",
"formula_anonymous": "ABCD2",
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"spacegroup": 25
},
{
"id": "jvasp-109127",
"created_at": "2022-09-04T14:38:19.493420Z",
"updated_at": "2022-09-04T14:38:19.493433Z",
"structure_string": "Yb1 Zn1 Cu1 Si2\n1.0\n3.809380 -0.005012 -4.394866\n-0.533945 3.771777 -4.394866\n0.004358 0.005012 5.816030\nYb Zn Cu Si\n1 1 1 2\ndirect\n0.000000 0.000000 0.000000 Yb\n0.249999 0.750000 0.499999 Zn\n0.750000 0.250000 0.500000 Cu\n0.614976 0.614978 -0.000001 Si\n0.385023 0.385023 -0.000001 Si\n",
"nsites": 5,
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"elements": [
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"Si"
],
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"density_atomic": 0.05972436363595371,
"volume": 83.71792842326795,
"volume_molar": 10.083222982010488,
"formula_full": "Yb1 Zn1 Cu1 Si2",
"formula_reduced": "YbZnCuSi2",
"formula_anonymous": "ABCD2",
"energy_above_hull": 0.65521575,
"spacegroup": 119
},
{
"id": "jvasp-108727",
"created_at": "2022-09-04T14:38:27.874461Z",
"updated_at": "2022-09-04T14:38:27.874490Z",
"structure_string": "U1 Mn1 Fe1 Si2\n1.0\n3.710853 0.000000 1.476193\n-0.587236 3.664094 1.476193\n0.004868 0.005710 5.390030\nU Mn Fe Si\n1 1 1 2\ndirect\n0.000000 0.000000 0.000000 U\n0.249999 0.749999 0.500000 Mn\n0.749999 0.250000 0.500000 Fe\n0.368875 0.368875 0.262249 Si\n0.631124 0.631124 0.737751 Si\n",
"nsites": 5,
"nelements": 4,
"elements": [
"U",
"Mn",
"Fe",
"Si"
],
"chemical_system": "Fe-Mn-Si-U",
"density": 9.183858431508225,
"density_atomic": 0.06828248884396639,
"volume": 73.22521607883384,
"volume_molar": 8.819451168163052,
"formula_full": "U1 Mn1 Fe1 Si2",
"formula_reduced": "UMnFeSi2",
"formula_anonymous": "ABCD2",
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"spacegroup": 119
},
{
"id": "jvasp-108765",
"created_at": "2022-09-04T14:38:20.708347Z",
"updated_at": "2022-09-04T14:38:20.708367Z",
"structure_string": "La1 Mn1 Cu1 Ge2\n1.0\n3.944465 -0.019823 -4.587813\n-0.557188 3.904964 -4.587813\n0.017283 0.019823 6.050334\nLa Mn Cu Ge\n1 1 1 2\ndirect\n0.000000 0.000000 0.000000 La\n0.249999 0.749999 0.499999 Mn\n0.750000 0.250000 0.500000 Cu\n0.625188 0.625188 0.000001 Ge\n0.374812 0.374812 0.000001 Ge\n",
"nsites": 5,
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"elements": [
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"Mn",
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"Ge"
],
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"density": 7.124876038805469,
"density_atomic": 0.05327819069946913,
"volume": 93.8470307335309,
"volume_molar": 11.303200579707385,
"formula_full": "La1 Mn1 Cu1 Ge2",
"formula_reduced": "LaMnCuGe2",
"formula_anonymous": "ABCD2",
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},
{
"id": "jvasp-109321",
"created_at": "2022-09-04T14:38:26.913581Z",
"updated_at": "2022-09-04T14:38:26.913605Z",
"structure_string": "Tm2 Re4 Si2 C2\n1.0\n5.812250 -0.010751 0.000000\n-4.490544 3.690174 0.000000\n0.000000 -0.000000 7.264250\nTm Re Si C\n2 4 2 2\ndirect\n0.542016 0.457984 0.250000 Tm\n0.457984 0.542016 0.750000 Tm\n0.827243 0.172757 0.060563 Re\n0.172757 0.827242 0.939437 Re\n0.172757 0.827242 0.560563 Re\n0.827243 0.172757 0.439437 Re\n0.264757 0.735242 0.250000 Si\n0.735243 0.264757 0.750000 Si\n0.000000 0.000000 0.000000 C\n0.000000 0.000000 0.500000 C\n",
"nsites": 10,
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"elements": [
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"Si",
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],
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"density": 12.421785806082553,
"density_atomic": 0.06432751038113038,
"volume": 155.45448503683062,
"volume_molar": 9.361687906651078,
"formula_full": "Tm2 Re4 Si2 C2",
"formula_reduced": "TmRe2SiC",
"formula_anonymous": "ABCD2",
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"spacegroup": 63
},
{
"id": "jvasp-57203",
"created_at": "2022-09-04T14:38:19.989023Z",
"updated_at": "2022-09-04T14:38:19.989044Z",
"structure_string": "Ce2 Cr2 S4 O2\n1.0\n3.719706 0.000000 0.000000\n-1.859853 5.596282 0.034615\n0.000000 0.012194 7.921109\nCe Cr S O\n2 2 4 2\ndirect\n0.265784 0.531567 0.789992 Ce\n0.734219 0.468435 0.210010 Ce\n0.000002 0.000003 -0.000001 Cr\n0.499998 0.999994 0.499998 Cr\n0.544905 0.089810 0.800495 S\n0.137740 0.275479 0.466831 S\n0.862256 0.724509 0.533170 S\n0.455098 0.910193 0.199502 S\n0.829513 0.659022 0.936015 O\n0.170492 0.340982 0.063985 O\n",
"nsites": 10,
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"elements": [
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"Cr",
"S",
"O"
],
"chemical_system": "Ce-Cr-O-S",
"density": 5.483317101205965,
"density_atomic": 0.06064708618375403,
"volume": 164.88838342045148,
"volume_molar": 9.929810546468092,
"formula_full": "Ce2 Cr2 S4 O2",
"formula_reduced": "CeCrS2O",
"formula_anonymous": "ABCD2",
"energy_above_hull": 2.3969372800000004,
"spacegroup": 12
},
{
"id": "jvasp-110228",
"created_at": "2022-09-04T14:38:28.371306Z",
"updated_at": "2022-09-04T14:38:28.371323Z",
"structure_string": "K2 S2 O4 F2\n1.0\n5.600061 0.000000 0.000000\n-0.000000 4.444387 1.320911\n-0.000000 0.029396 6.764850\nK S O F\n2 2 4 2\ndirect\n0.245453 0.347867 0.294461 K\n0.745453 0.652134 0.705539 K\n0.725628 0.955259 0.157173 S\n0.225628 0.044743 0.842827 S\n0.034419 0.165173 0.691171 O\n0.534419 0.834829 0.308829 O\n0.756624 0.283387 0.119419 O\n0.256624 0.716614 0.880581 O\n0.987876 0.823899 0.327868 F\n0.487876 0.176103 0.672132 F\n",
"nsites": 10,
"nelements": 4,
"elements": [
"K",
"S",
"O",
"F"
],
"chemical_system": "F-K-O-S",
"density": 2.4127279706105327,
"density_atomic": 0.059470070436100475,
"volume": 168.15181025798213,
"volume_molar": 10.126338704223805,
"formula_full": "K2 S2 O4 F2",
"formula_reduced": "KSO2F",
"formula_anonymous": "ABCD2",
"energy_above_hull": 0.8171290565,
"spacegroup": 4
},
{
"id": "jvasp-108927",
"created_at": "2022-09-04T14:38:27.576315Z",
"updated_at": "2022-09-04T14:38:27.576337Z",
"structure_string": "Na1 Li1 Cd1 S2\n1.0\n4.124134 -0.000000 0.000000\n-2.062066 3.571605 0.000000\n-0.000000 -0.000000 6.986526\nNa Li Cd S\n1 1 1 2\ndirect\n0.333333 0.666668 0.975285 Na\n0.666666 0.333334 0.671314 Li\n0.000000 0.000000 0.378927 Cd\n0.666666 0.333334 0.233486 S\n0.000000 0.000000 0.740989 S\n",
"nsites": 5,
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"elements": [
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"Cd",
"S"
],
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"density": 3.331595809170739,
"density_atomic": 0.04858615537404899,
"volume": 102.90997428190454,
"volume_molar": 12.394767014672182,
"formula_full": "Na1 Li1 Cd1 S2",
"formula_reduced": "NaLiCdS2",
"formula_anonymous": "ABCD2",
"energy_above_hull": 0.1740577500000002,
"spacegroup": 156
},
{
"id": "jvasp-56550",
"created_at": "2022-09-04T14:38:18.796537Z",
"updated_at": "2022-09-04T14:38:18.796551Z",
"structure_string": "Dy2 Si2 Ru4 C2\n1.0\n3.802499 0.000000 0.000000\n-1.901249 5.579241 -0.000000\n0.000000 -0.000000 7.143270\nDy Si Ru C\n2 2 4 2\ndirect\n0.047246 0.094490 0.750000 Dy\n0.952755 0.905510 0.250000 Dy\n0.230855 0.461709 0.250000 Si\n0.769145 0.538291 0.750000 Si\n0.336278 0.672556 0.943782 Ru\n0.336278 0.672556 0.556218 Ru\n0.663722 0.327444 0.056218 Ru\n0.663722 0.327444 0.443782 Ru\n0.500000 0.000000 0.000000 C\n0.500000 0.000000 0.500000 C\n",
"nsites": 10,
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"elements": [
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],
"chemical_system": "C-Dy-Ru-Si",
"density": 8.869718711546351,
"density_atomic": 0.06598704860227099,
"volume": 151.54488966878634,
"volume_molar": 9.126246570441012,
"formula_full": "Dy2 Si2 Ru4 C2",
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"formula_anonymous": "ABCD2",
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"spacegroup": 63
},
{
"id": "jvasp-109170",
"created_at": "2022-09-04T14:38:19.378559Z",
"updated_at": "2022-09-04T14:38:19.378588Z",
"structure_string": "La1 Ni2 Ge1 P1\n1.0\n3.818466 -0.014554 -4.237142\n-0.574085 3.775092 -4.237142\n0.012556 0.014554 5.703850\nLa Ni Ge P\n1 2 1 1\ndirect\n0.003294 0.003294 0.000000 La\n0.744902 0.244901 0.500001 Ni\n0.244901 0.744900 0.500000 Ni\n0.369808 0.369808 0.000000 Ge\n0.637098 0.637098 0.000001 P\n",
"nsites": 5,
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],
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"volume": 82.64617764929557,
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"formula_full": "La1 Ni2 Ge1 P1",
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"spacegroup": 107
},
{
"id": "jvasp-109365",
"created_at": "2022-09-04T14:38:20.480281Z",
"updated_at": "2022-09-04T14:38:20.480306Z",
"structure_string": "Sm1 Zn1 Ag1 As2\n1.0\n4.293543 -0.000000 0.000000\n-2.146771 3.718318 0.000000\n0.000000 0.000000 6.921149\nSm Zn Ag As\n1 1 1 2\ndirect\n0.000000 0.000000 0.985545 Sm\n0.666666 0.333334 0.375923 Zn\n0.333333 0.666667 0.635171 Ag\n0.333333 0.666667 0.242976 As\n0.666666 0.333334 0.760385 As\n",
"nsites": 5,
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],
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"volume": 110.49447039425962,
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"formula_full": "Sm1 Zn1 Ag1 As2",
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}
]
}