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{
"id": "jvasp-110901",
"created_at": "2022-09-04T14:38:37.478582Z",
"updated_at": "2022-09-04T14:38:37.478609Z",
"structure_string": "La2 Si2 Os4 C2\n1.0\n5.962674 0.000235 0.000000\n-4.590996 3.804764 0.000000\n0.000000 0.000000 7.231671\nLa Si Os C\n2 2 4 2\ndirect\n0.550492 0.449506 0.250000 La\n0.449505 0.550492 0.750000 La\n0.271018 0.728979 0.250000 Si\n0.728979 0.271019 0.750000 Si\n0.834107 0.165890 0.059194 Os\n0.165889 0.834108 0.940806 Os\n0.165889 0.834108 0.559194 Os\n0.834107 0.165890 0.440806 Os\n0.000000 0.000000 0.000000 C\n0.000000 0.000000 0.500000 C\n",
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"formula_full": "La2 Si2 Os4 C2",
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{
"id": "jvasp-110926",
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"updated_at": "2022-09-04T14:38:37.612094Z",
"structure_string": "Ba2 Bi2 Br2 O4\n1.0\n7.336809 0.035909 0.000000\n-4.887179 5.472251 0.000000\n-0.000000 -0.000000 5.834904\nBa Bi Br O\n2 2 2 4\ndirect\n0.613134 0.386866 0.250000 Ba\n0.386866 0.613134 0.750000 Ba\n0.925501 0.074499 0.250000 Bi\n0.074499 0.925501 0.750000 Bi\n0.253280 0.746720 0.250000 Br\n0.746720 0.253280 0.750000 Br\n0.226526 0.226526 -0.000000 O\n0.773474 0.773474 -0.000000 O\n0.773474 0.773474 0.500000 O\n0.226526 0.226526 0.500000 O\n",
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"formula_full": "Ba2 Bi2 Br2 O4",
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},
{
"id": "jvasp-101133",
"created_at": "2022-09-04T14:36:44.963838Z",
"updated_at": "2022-09-04T14:36:44.963856Z",
"structure_string": "Nd1 Fe1 Co1 Si2\n1.0\n3.735849 0.009766 -4.272595\n-0.519572 3.699555 -4.272595\n-0.008468 -0.009766 5.675523\nNd Fe Co Si\n1 1 1 2\ndirect\n0.000000 0.000000 0.000000 Nd\n0.750000 0.250000 0.499999 Fe\n0.250000 0.749999 0.499998 Co\n0.636913 0.636913 -0.000001 Si\n0.363088 0.363087 -0.000000 Si\n",
"nsites": 5,
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"elements": [
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],
"chemical_system": "Co-Fe-Nd-Si",
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"density_atomic": 0.06397214168646125,
"volume": 78.15902153949891,
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"formula_full": "Nd1 Fe1 Co1 Si2",
"formula_reduced": "NdFeCoSi2",
"formula_anonymous": "ABCD2",
"energy_above_hull": 2.97379102,
"spacegroup": 119
},
{
"id": "jvasp-110549",
"created_at": "2022-09-04T14:38:38.617715Z",
"updated_at": "2022-09-04T14:38:38.617742Z",
"structure_string": "Pr1 Zn1 Ag1 P2\n1.0\n4.201200 0.000000 -0.000000\n-2.100600 3.638347 0.000000\n-0.000000 0.000000 6.823341\nPr Zn Ag P\n1 1 1 2\ndirect\n0.000000 0.000000 0.986918 Pr\n0.666667 0.333333 0.373354 Zn\n0.333333 0.666668 0.639258 Ag\n0.333333 0.666668 0.252032 P\n0.666667 0.333333 0.748439 P\n",
"nsites": 5,
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"elements": [
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"Zn",
"Ag",
"P"
],
"chemical_system": "Ag-P-Pr-Zn",
"density": 5.988461518699561,
"density_atomic": 0.04793971578462807,
"volume": 104.2976562994822,
"volume_molar": 12.56190334347165,
"formula_full": "Pr1 Zn1 Ag1 P2",
"formula_reduced": "PrZnAgP2",
"formula_anonymous": "ABCD2",
"energy_above_hull": 1.095111702,
"spacegroup": 156
},
{
"id": "jvasp-100427",
"created_at": "2022-09-04T14:36:47.943911Z",
"updated_at": "2022-09-04T14:36:47.943928Z",
"structure_string": "Bi1 Pb1 I1 O2\n1.0\n3.904522 -0.006344 -6.373370\n-0.315814 3.891734 -6.373370\n0.005860 0.006344 7.474296\nBi Pb I O\n1 1 1 2\ndirect\n0.335408 0.335408 0.000000 Bi\n0.660194 0.660193 0.000000 Pb\n0.991561 0.991560 0.000000 I\n0.756418 0.256418 0.500000 O\n0.256419 0.756417 0.500000 O\n",
"nsites": 5,
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"elements": [
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"I",
"O"
],
"chemical_system": "Bi-I-O-Pb",
"density": 8.385875357468528,
"density_atomic": 0.04390745594979496,
"volume": 113.8758757901424,
"volume_molar": 13.715531063530277,
"formula_full": "Bi1 Pb1 I1 O2",
"formula_reduced": "BiPbIO2",
"formula_anonymous": "ABCD2",
"energy_above_hull": 0.9591556790000002,
"spacegroup": 107
},
{
"id": "jvasp-57480",
"created_at": "2022-09-04T14:37:09.718025Z",
"updated_at": "2022-09-04T14:37:09.718034Z",
"structure_string": "K2 Li2 Mn2 O4\n1.0\n3.423800 0.000157 -0.000426\n1.711008 5.474179 0.006095\n1.710595 1.262888 7.228084\nK Li Mn O\n2 2 2 4\ndirect\n0.160557 0.312511 0.367108 K\n0.839444 0.687490 0.632892 K\n0.339241 0.375541 0.945860 Li\n0.660761 0.624460 0.054140 Li\n0.951810 0.906247 0.190586 Mn\n0.048192 0.093754 0.809414 Mn\n0.528673 0.247390 0.694854 O\n0.159131 0.736642 0.945120 O\n0.840871 0.263359 0.054880 O\n0.471328 0.752611 0.305145 O\n",
"nsites": 10,
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"elements": [
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"Li",
"Mn",
"O"
],
"chemical_system": "K-Li-Mn-O",
"density": 3.2604919595148165,
"density_atomic": 0.07382956369291623,
"volume": 135.4470959843892,
"volume_molar": 8.156814775512224,
"formula_full": "K2 Li2 Mn2 O4",
"formula_reduced": "KLiMnO2",
"formula_anonymous": "ABCD2",
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"spacegroup": 12
},
{
"id": "jvasp-43091",
"created_at": "2022-09-04T14:35:55.046616Z",
"updated_at": "2022-09-04T14:35:55.046645Z",
"structure_string": "K1 Li1 Zn1 S2\n1.0\n0.000000 3.942791 0.000000\n1.971395 -1.971395 6.580111\n3.942791 0.000000 0.000000\nK Li Zn S\n1 1 1 2\ndirect\n0.000000 0.000000 0.000000 K\n0.249999 0.500000 0.250001 Li\n0.749999 0.500000 0.750000 Zn\n0.646048 0.292097 0.353952 S\n0.353950 0.707903 0.646049 S\n",
"nsites": 5,
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"elements": [
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"Li",
"Zn",
"S"
],
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"density": 2.8502253889551357,
"density_atomic": 0.04887978325324156,
"volume": 102.29177928419752,
"volume_molar": 12.32030986880579,
"formula_full": "K1 Li1 Zn1 S2",
"formula_reduced": "KLiZnS2",
"formula_anonymous": "ABCD2",
"energy_above_hull": 0.1705776799999999,
"spacegroup": 119
},
{
"id": "jvasp-105894",
"created_at": "2022-09-04T14:36:17.457944Z",
"updated_at": "2022-09-04T14:36:17.457965Z",
"structure_string": "Ho2 P2 Ru4 C2\n1.0\n5.851797 -0.006116 0.000000\n-4.637831 3.568486 -0.000000\n0.000000 0.000000 7.052135\nHo P Ru C\n2 2 4 2\ndirect\n0.543218 0.456782 0.250000 Ho\n0.456783 0.543218 0.750000 Ho\n0.268125 0.731876 0.250000 P\n0.731876 0.268124 0.750000 P\n0.835081 0.164918 0.052798 Ru\n0.164919 0.835082 0.947203 Ru\n0.164919 0.835082 0.552798 Ru\n0.835081 0.164918 0.447203 Ru\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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"Ru",
"C"
],
"chemical_system": "C-Ho-P-Ru",
"density": 9.260137360994618,
"density_atomic": 0.06799804942174288,
"volume": 147.06304202900304,
"volume_molar": 8.856343396924522,
"formula_full": "Ho2 P2 Ru4 C2",
"formula_reduced": "HoPRu2C",
"formula_anonymous": "ABCD2",
"energy_above_hull": 3.997244413333334,
"spacegroup": 63
},
{
"id": "jvasp-100556",
"created_at": "2022-09-04T14:36:53.584879Z",
"updated_at": "2022-09-04T14:36:53.584907Z",
"structure_string": "La1 Mn1 Fe1 Ge2\n1.0\n3.863569 0.007034 -4.704889\n-0.489711 3.832414 -4.704889\n-0.006181 -0.007034 6.087948\nLa Mn Fe Ge\n1 1 1 2\ndirect\n0.000000 0.000000 0.000000 La\n0.250000 0.749999 0.500000 Mn\n0.750000 0.249999 0.500000 Fe\n0.630961 0.630959 -0.000001 Ge\n0.369040 0.369039 -0.000001 Ge\n",
"nsites": 5,
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"elements": [
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],
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"volume": 89.90866051492252,
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"formula_full": "La1 Mn1 Fe1 Ge2",
"formula_reduced": "LaMnFeGe2",
"formula_anonymous": "ABCD2",
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"spacegroup": 119
},
{
"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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],
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"density": 3.331595809170739,
"density_atomic": 0.04858615537404899,
"volume": 102.90997428190454,
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"formula_full": "Na1 Li1 Cd1 S2",
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"spacegroup": 156
},
{
"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,
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"elements": [
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"F"
],
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"density": 2.4127279706105327,
"density_atomic": 0.059470070436100475,
"volume": 168.15181025798213,
"volume_molar": 10.126338704223805,
"formula_full": "K2 S2 O4 F2",
"formula_reduced": "KSO2F",
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{
"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",
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"formula_full": "U1 Mn1 Fe1 Si2",
"formula_reduced": "UMnFeSi2",
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}