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{
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"results": [
{
"id": "jvasp-112074",
"created_at": "2022-09-04T14:38:43.819389Z",
"updated_at": "2022-09-04T14:38:43.819419Z",
"structure_string": "H4 C2 S2 N4 O2\n1.0\n4.510686 -0.040841 0.094262\n1.730022 4.833942 0.894158\n0.093111 0.202992 7.110673\nH C S N O\n4 2 2 4 2\ndirect\n0.221408 0.756894 0.754992 H\n0.721413 0.756894 0.254994 H\n0.745886 0.782635 0.838813 H\n0.245890 0.782634 0.338814 H\n0.358602 0.134507 0.237972 C\n0.858598 0.134506 0.737972 C\n0.246254 0.467679 0.131538 S\n0.746251 0.467677 0.631538 S\n0.162202 0.963322 0.764136 N\n0.662207 0.963323 0.264137 N\n0.651840 -0.002702 0.815203 N\n0.151844 -0.002702 0.315204 N\n0.386412 0.074643 0.676618 O\n0.886415 0.074644 0.176617 O\n",
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{
"id": "jvasp-48610",
"created_at": "2022-09-04T14:37:05.593311Z",
"updated_at": "2022-09-04T14:37:05.593333Z",
"structure_string": "Li1 Nb1 Te2 W1 O12\n1.0\n5.107997 -0.000587 -0.000398\n-0.002268 5.381332 -0.032451\n-0.006099 -0.444567 7.415912\nLi Nb Te W O\n1 1 2 1 12\ndirect\n0.501778 0.928407 0.281941 Li\n0.506237 0.504114 0.506597 Nb\n0.004779 0.008238 0.494341 Te\n0.493465 0.504595 0.998841 Te\n0.993848 0.006215 0.989692 W\n0.693615 0.200535 0.941391 O\n0.314383 0.186324 0.429096 O\n0.824259 0.315634 0.554434 O\n0.192743 0.303414 0.056002 O\n0.376783 0.506601 0.755031 O\n0.801105 0.705915 0.938941 O\n0.874282 0.010945 0.244333 O\n0.197019 0.710172 0.435535 O\n0.694309 0.827053 0.546182 O\n0.305951 0.817910 0.059428 O\n0.611953 0.520018 0.241172 O\n0.112135 0.005034 0.749605 O\n",
"nsites": 17,
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"elements": [
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],
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"density_atomic": 0.08342592110647397,
"volume": 203.77359667750525,
"volume_molar": 7.218548719784735,
"formula_full": "Li1 Nb1 Te2 W1 O12",
"formula_reduced": "LiNbTe2WO12",
"formula_anonymous": "ABCD2E12",
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{
"id": "jvasp-46403",
"created_at": "2022-09-04T14:38:10.760045Z",
"updated_at": "2022-09-04T14:38:10.760082Z",
"structure_string": "Li1 Sb1 Te2 W1 O12\n1.0\n5.084708 0.003518 0.001537\n-0.004477 5.332048 -0.048297\n-0.021744 -0.457611 7.357129\nLi Sb Te W O\n1 1 2 1 12\ndirect\n0.998716 0.578382 0.715288 Li\n0.499301 0.500071 0.491329 Sb\n0.503904 0.507095 -0.000941 Te\n0.000447 0.003702 0.496480 Te\n0.001711 0.012926 0.004065 W\n0.694572 0.193485 0.940042 O\n0.821232 0.314707 0.569521 O\n0.193329 0.310945 0.058447 O\n0.637448 0.505743 0.241295 O\n0.364408 0.496926 0.753068 O\n0.166121 0.679261 0.443874 O\n0.875381 0.005828 0.246634 O\n0.303087 0.811583 0.057746 O\n0.112019 -0.009880 0.752415 O\n0.316804 0.173300 0.431374 O\n0.812186 0.690332 0.933859 O\n0.699338 0.811201 0.572704 O\n",
"nsites": 17,
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"elements": [
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"O"
],
"chemical_system": "Li-O-Sb-Te-W",
"density": 6.328287481376859,
"density_atomic": 0.08527555914032568,
"volume": 199.35372070707334,
"volume_molar": 7.061977453692483,
"formula_full": "Li1 Sb1 Te2 W1 O12",
"formula_reduced": "LiSbTe2WO12",
"formula_anonymous": "ABCD2E12",
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"spacegroup": 1
},
{
"id": "jvasp-121977",
"created_at": "2022-09-04T14:38:54.164486Z",
"updated_at": "2022-09-04T14:38:54.164521Z",
"structure_string": "Fe1 Cu1 As2 Pb1 O10\n1.0\n5.152600 -0.024901 -0.405313\n-2.257641 4.897731 -1.836764\n0.218500 -0.069695 7.788304\nFe Cu As Pb O\n1 1 2 1 10\ndirect\n-0.000000 -0.000001 0.500000 Fe\n0.500000 0.500000 0.500000 Cu\n0.597045 0.236055 0.775985 As\n0.402954 0.763944 0.224015 As\n0.000000 0.000000 0.000000 Pb\n0.852648 0.645398 0.435633 O\n0.147352 0.354601 0.564367 O\n0.700531 -0.009955 0.629463 O\n0.299469 0.009954 0.370537 O\n0.773300 0.952333 0.276016 O\n0.226700 0.047666 0.723984 O\n0.307794 0.469517 0.271893 O\n0.692205 0.530482 0.728107 O\n0.711879 0.295735 -0.001019 O\n0.288121 0.704265 0.001020 O\n",
"nsites": 15,
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"elements": [
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],
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"density": 5.396628390587993,
"density_atomic": 0.07659761731668444,
"volume": 195.82854565807378,
"volume_molar": 7.862047111860048,
"formula_full": "Fe1 Cu1 As2 Pb1 O10",
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},
{
"id": "jvasp-113252",
"created_at": "2022-09-04T14:38:45.925545Z",
"updated_at": "2022-09-04T14:38:45.925562Z",
"structure_string": "Li4 Mn4 O4 F8\n1.0\n6.444460 -0.008578 -0.716771\n-0.462356 6.427785 0.716701\n0.002881 -0.002731 5.251189\nLi Mn O F\n4 4 4 8\ndirect\n0.218355 0.609334 0.666020 Li\n0.390667 0.781643 0.166020 Li\n0.609332 0.218358 0.833980 Li\n0.781641 0.390665 0.333979 Li\n0.089283 0.089283 0.749995 Mn\n0.259335 0.259331 0.250002 Mn\n0.740667 0.740670 0.750003 Mn\n0.910714 0.910717 0.250001 Mn\n0.001335 0.193183 0.401198 O\n0.806811 -0.001337 0.901211 O\n0.193178 0.001332 0.098796 O\n-0.001334 0.806825 0.598807 O\n0.127365 0.376463 0.867396 F\n0.290962 0.536293 0.355854 F\n0.376475 0.127366 0.632590 F\n0.463706 0.709034 0.855856 F\n0.536289 0.290962 0.144145 F\n0.623533 0.872632 0.367406 F\n0.709040 0.463708 0.644145 F\n0.872635 0.623530 0.132599 F\n",
"nsites": 20,
"nelements": 4,
"elements": [
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"O",
"F"
],
"chemical_system": "F-Li-Mn-O",
"density": 3.5382294504366825,
"density_atomic": 0.09194247926814265,
"volume": 217.52730793425366,
"volume_molar": 6.549900337619701,
"formula_full": "Li4 Mn4 O4 F8",
"formula_reduced": "LiMnOF2",
"formula_anonymous": "ABCD2",
"energy_above_hull": 0.997690261275862,
"spacegroup": 15
},
{
"id": "jvasp-102654",
"created_at": "2022-09-04T14:37:15.760316Z",
"updated_at": "2022-09-04T14:37:15.760333Z",
"structure_string": "Y1 Mn2 Si1 Ge1\n1.0\n3.677857 -0.020176 -4.677668\n-0.456186 3.649512 -4.677668\n0.017909 0.020176 5.950369\nY Mn Si Ge\n1 2 1 1\ndirect\n0.997336 0.997335 -0.000002 Y\n0.753902 0.253901 0.500000 Mn\n0.253901 0.753901 0.499999 Mn\n0.376840 0.376840 -0.000001 Si\n0.618020 0.618019 -0.000001 Ge\n",
"nsites": 5,
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"elements": [
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"Si",
"Ge"
],
"chemical_system": "Ge-Mn-Si-Y",
"density": 6.177344295979087,
"density_atomic": 0.06210336024745325,
"volume": 80.51094143822985,
"volume_molar": 9.69696444122274,
"formula_full": "Y1 Mn2 Si1 Ge1",
"formula_reduced": "YMn2SiGe",
"formula_anonymous": "ABCD2",
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"spacegroup": 107
},
{
"id": "jvasp-12018",
"created_at": "2022-09-04T14:37:11.388883Z",
"updated_at": "2022-09-04T14:37:11.388904Z",
"structure_string": "Sr2 Sb2 Se4 F2\n1.0\n4.121697 0.000000 -0.000000\n-0.000000 4.121697 -0.000000\n-0.000000 0.000000 14.413476\nSr Sb Se F\n2 2 4 2\ndirect\n0.250000 0.250000 0.599433 Sr\n0.750001 0.750001 0.400567 Sr\n0.250000 0.250000 0.131813 Sb\n0.750001 0.750001 0.868188 Sb\n0.750001 0.750001 0.690537 Se\n0.750001 0.750001 0.108126 Se\n0.250000 0.250000 0.891875 Se\n0.250000 0.250000 0.309463 Se\n0.750001 0.250000 0.500000 F\n0.250000 0.750001 0.500000 F\n",
"nsites": 10,
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"elements": [
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],
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"density": 5.239395134899597,
"density_atomic": 0.040839380578791364,
"volume": 244.86169619313918,
"volume_molar": 14.745916012074405,
"formula_full": "Sr2 Sb2 Se4 F2",
"formula_reduced": "SrSbSe2F",
"formula_anonymous": "ABCD2",
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"spacegroup": 129
},
{
"id": "jvasp-50864",
"created_at": "2022-09-04T14:37:18.439018Z",
"updated_at": "2022-09-04T14:37:18.439034Z",
"structure_string": "K1 Li1 Mn1 S2\n1.0\n0.000000 4.026698 -0.000000\n2.013349 -2.013349 6.546865\n4.026698 0.000000 0.000000\nK Li Mn S\n1 1 1 2\ndirect\n0.000000 0.000000 0.000000 K\n0.250000 0.500000 0.250000 Li\n0.750000 0.500000 0.750001 Mn\n0.646859 0.293718 0.353141 S\n0.353141 0.706281 0.646860 S\n",
"nsites": 5,
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"elements": [
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],
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"density": 2.58275961895488,
"density_atomic": 0.04710190809489818,
"volume": 106.15281210957085,
"volume_molar": 12.785343531873364,
"formula_full": "K1 Li1 Mn1 S2",
"formula_reduced": "KLiMnS2",
"formula_anonymous": "ABCD2",
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"spacegroup": 119
},
{
"id": "jvasp-103462",
"created_at": "2022-09-04T14:37:10.100908Z",
"updated_at": "2022-09-04T14:37:10.100928Z",
"structure_string": "La1 Zn1 Ag1 P2\n1.0\n4.227452 -0.000000 -0.000000\n-2.113726 3.661081 0.000000\n-0.000000 -0.000000 6.857012\nLa Zn Ag P\n1 1 1 2\ndirect\n0.666666 0.333333 0.012294 La\n0.333332 0.666667 0.624659 Zn\n0.000000 0.000000 0.361860 Ag\n0.000000 0.000000 0.747573 P\n0.333332 0.666667 0.253614 P\n",
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],
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"volume": 106.12627777384184,
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"formula_full": "La1 Zn1 Ag1 P2",
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"spacegroup": 156
},
{
"id": "jvasp-57844",
"created_at": "2022-09-04T14:37:19.523060Z",
"updated_at": "2022-09-04T14:37:19.523084Z",
"structure_string": "Tl4 H4 C4 O8\n1.0\n5.762444 0.000000 0.000000\n0.000000 6.708775 0.000000\n0.000000 0.000000 8.016214\nTl H C O\n4 4 4 8\ndirect\n0.496168 0.500069 0.009087 Tl\n0.996168 -0.000069 0.509086 Tl\n0.003832 0.000069 0.009087 Tl\n0.503831 0.499931 0.509086 Tl\n0.500161 0.912237 0.759255 H\n0.499838 0.087764 0.259255 H\n0.000162 0.587764 0.259255 H\n-0.000162 0.412236 0.759255 H\n0.499956 0.921752 0.259108 C\n0.500043 0.078249 0.759108 C\n-0.000044 0.578249 0.759108 C\n0.000044 0.421751 0.259108 C\n0.837328 0.333518 0.336185 O\n0.337329 0.166483 0.836185 O\n0.662670 0.833518 0.336185 O\n0.162671 0.666483 0.836185 O\n0.162656 0.333573 0.181865 O\n0.337343 0.833573 0.181865 O\n0.837343 0.666428 0.681865 O\n0.662656 0.166427 0.681865 O\n",
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"spacegroup": 52
},
{
"id": "jvasp-51403",
"created_at": "2022-09-04T14:37:10.933867Z",
"updated_at": "2022-09-04T14:37:10.933887Z",
"structure_string": "Na4 H4 C4 N8\n1.0\n3.450025 0.000000 0.000000\n0.000000 6.408541 0.000000\n0.000000 0.000000 10.478696\nNa H C N\n4 4 4 8\ndirect\n0.766923 0.500000 0.250000 Na\n0.233076 0.000000 0.750000 Na\n0.233076 0.500000 0.750000 Na\n0.766923 0.000000 0.250000 Na\n0.820180 0.250000 0.911148 H\n0.179819 0.750000 0.088852 H\n0.820180 0.750000 0.588852 H\n0.179819 0.250000 0.411148 H\n0.805659 0.250000 0.548270 C\n0.194339 0.750000 0.451730 C\n0.805659 0.750000 0.951730 C\n0.194339 0.250000 0.048270 C\n0.295963 0.250000 0.157715 N\n0.704035 0.750000 0.842286 N\n0.295963 0.750000 0.342285 N\n0.704035 0.250000 0.657715 N\n0.113170 0.250000 0.929550 N\n0.886829 0.750000 0.070450 N\n0.113170 0.750000 0.570451 N\n0.886829 0.250000 0.429550 N\n",
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],
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"volume_molar": 6.976049557053796,
"formula_full": "Na4 H4 C4 N8",
"formula_reduced": "NaHCN2",
"formula_anonymous": "ABCD2",
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},
{
"id": "jvasp-9983",
"created_at": "2022-09-04T14:37:18.884971Z",
"updated_at": "2022-09-04T14:37:18.885006Z",
"structure_string": "K2 S2 O4 F2\n1.0\n0.000000 4.655061 -0.085857\n5.613280 0.000000 0.000000\n0.000000 -2.101768 -6.434653\nK S O F\n2 2 4 2\ndirect\n0.841415 0.750000 0.716903 K\n0.158584 0.250000 0.283097 K\n0.604585 0.750000 0.180355 S\n0.395414 0.250000 0.819645 S\n0.671449 0.533339 0.307913 O\n0.328550 0.033339 0.692087 O\n0.328550 0.466661 0.692087 O\n0.671449 0.966661 0.307913 O\n0.816095 0.250000 0.875666 F\n0.183904 0.750000 0.124334 F\n",
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],
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"density_atomic": 0.059118620906656275,
"volume": 169.15144241590522,
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"formula_full": "K2 S2 O4 F2",
"formula_reduced": "KSO2F",
"formula_anonymous": "ABCD2",
"energy_above_hull": 0.8188970565000001,
"spacegroup": 11
}
]
}