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{
"id": "jvasp-112505",
"created_at": "2022-09-04T14:38:41.486362Z",
"updated_at": "2022-09-04T14:38:41.486380Z",
"structure_string": "Li8 Mn2 Co4 O14\n1.0\n4.893887 -0.060699 -0.899082\n-0.936718 4.731274 -0.855835\n0.063562 0.135654 9.878676\nLi Mn Co O\n8 2 4 14\ndirect\n0.427427 0.706236 0.921386 Li\n0.570996 0.289382 0.074107 Li\n0.286079 0.142212 0.775786 Li\n0.148530 0.575033 0.630769 Li\n0.003784 0.989911 0.498920 Li\n0.856553 0.437837 0.369694 Li\n0.708928 0.864916 0.230471 Li\n0.434073 0.716807 0.434367 Li\n0.997572 0.998237 0.997636 Mn\n0.146851 0.574987 0.150486 Mn\n0.714570 0.856081 0.711375 Co\n0.857685 0.427583 0.855808 Co\n0.284206 0.143652 0.287541 Co\n0.570661 0.284303 0.568797 Co\n0.617564 0.091471 0.394470 O\n0.668616 0.074552 0.890707 O\n0.807327 0.647098 0.030340 O\n0.532252 0.503323 0.746012 O\n0.388137 0.941533 0.612596 O\n0.233891 0.334436 0.459886 O\n0.075444 0.785692 0.308390 O\n0.945086 0.216739 0.170880 O\n0.191853 0.352269 0.967840 O\n0.331647 0.922309 0.107841 O\n0.051856 0.783377 0.828026 O\n0.901441 0.211855 0.684986 O\n0.778139 0.638896 0.547968 O\n0.468818 0.489245 0.242914 O\n",
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"formula_full": "Li8 Mn2 Co4 O14",
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{
"id": "jvasp-114609",
"created_at": "2022-09-04T14:38:41.481749Z",
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"structure_string": "Be1 Cd1 Se1\n1.0\n2.842620 -0.000000 -0.000000\n0.000000 2.842620 -0.000000\n-0.000000 0.000000 8.061714\nBe Cd Se\n1 1 1\ndirect\n0.000000 0.000000 0.305422 Be\n0.000000 0.000000 0.612409 Cd\n0.000000 0.000000 0.035757 Se\n",
"nsites": 3,
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"elements": [
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],
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"density": 5.107935030294162,
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"volume": 65.14258698029198,
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"formula_full": "Be1 Cd1 Se1",
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"spacegroup": 99
},
{
"id": "jvasp-111800",
"created_at": "2022-09-04T14:38:41.480427Z",
"updated_at": "2022-09-04T14:38:41.480453Z",
"structure_string": "Mn1 Cr8 Cu3 S16\n1.0\n6.959776 0.000000 0.000000\n0.000000 6.959776 0.000000\n0.000000 -0.000000 9.835479\nMn Cr Cu S\n1 8 3 16\ndirect\n0.500000 0.500000 0.500000 Mn\n0.753667 0.000000 0.623879 Cr\n0.250992 0.500000 0.123932 Cr\n0.246334 0.000000 0.623879 Cr\n0.749008 0.500000 0.123932 Cr\n0.000000 0.246334 0.376121 Cr\n0.500000 0.749008 0.876068 Cr\n0.500000 0.250992 0.876068 Cr\n0.000000 0.753667 0.376121 Cr\n0.000000 0.500000 0.751655 Cu\n0.000000 0.000000 0.000000 Cu\n0.500000 0.000000 0.248346 Cu\n0.233600 0.000000 0.382260 S\n0.000000 0.766400 0.617741 S\n0.500000 0.265653 0.116107 S\n0.265653 0.500000 0.883893 S\n0.766400 0.000000 0.382260 S\n0.734348 0.500000 0.883893 S\n0.000000 0.267027 0.135103 S\n0.267027 0.000000 0.864897 S\n0.000000 0.732974 0.135103 S\n0.500000 0.244014 0.626296 S\n0.732974 0.000000 0.864897 S\n0.244014 0.500000 0.373704 S\n0.500000 0.734348 0.116107 S\n0.755986 0.500000 0.373704 S\n0.500000 0.755986 0.626296 S\n0.000000 0.233600 0.617741 S\n",
"nsites": 28,
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"elements": [
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"Cr",
"Cu",
"S"
],
"chemical_system": "Cr-Cu-Mn-S",
"density": 4.093996348006223,
"density_atomic": 0.05877220593970007,
"volume": 476.41567220954465,
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"formula_full": "Mn1 Cr8 Cu3 S16",
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"formula_anonymous": "AB3C8D16",
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},
{
"id": "jvasp-114433",
"created_at": "2022-09-04T14:38:41.476819Z",
"updated_at": "2022-09-04T14:38:41.476851Z",
"structure_string": "Sr1 As1 F1\n1.0\n5.696816 2.155255 0.000000\n2.982886 5.311124 0.000000\n0.000000 0.000000 3.322606\nSr As F\n1 1 1\ndirect\n0.027067 0.400285 0.000000 Sr\n-0.254961 0.117811 0.000000 As\n0.453090 -0.173624 0.000000 F\n",
"nsites": 3,
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"elements": [
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"F"
],
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"volume": 79.16978060250023,
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"formula_full": "Sr1 As1 F1",
"formula_reduced": "SrAsF",
"formula_anonymous": "ABC",
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"spacegroup": 38
},
{
"id": "jvasp-114510",
"created_at": "2022-09-04T14:38:41.472734Z",
"updated_at": "2022-09-04T14:38:41.472755Z",
"structure_string": "Ti1 B1 O4\n1.0\n-1.797536 1.797536 4.402440\n1.797536 -1.797536 4.402440\n1.797536 1.797536 -4.402440\nTi B O\n1 1 4\ndirect\n0.750001 0.250000 0.500001 Ti\n0.000000 0.000000 0.000000 B\n0.981229 0.481228 0.500001 O\n0.824314 0.824314 0.000000 O\n0.518773 0.018772 0.500001 O\n0.175686 0.175686 0.000000 O\n",
"nsites": 6,
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"elements": [
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"B",
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"density_atomic": 0.10544903735476283,
"volume": 56.89952369896146,
"volume_molar": 5.710949014868363,
"formula_full": "Ti1 B1 O4",
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"spacegroup": 119
},
{
"id": "jvasp-116159",
"created_at": "2022-09-04T14:38:41.470196Z",
"updated_at": "2022-09-04T14:38:41.470229Z",
"structure_string": "Hf2 Cl1\n1.0\n4.173855 0.000000 0.000000\n0.000000 2.966768 0.000000\n0.000000 0.000000 5.907161\nHf Cl\n2 1\ndirect\n-0.033334 0.000000 0.747587 Hf\n-0.033334 0.000000 0.252414 Hf\n0.466668 0.000000 0.000000 Cl\n",
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"density": 8.908710917528987,
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"volume": 73.14754441530204,
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"formula_full": "Hf2 Cl1",
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"formula_anonymous": "AB2",
"energy_above_hull": 3.370243355833334,
"spacegroup": 47
},
{
"id": "jvasp-116392",
"created_at": "2022-09-04T14:38:41.469916Z",
"updated_at": "2022-09-04T14:38:41.469942Z",
"structure_string": "Pb1 Se1 O1\n1.0\n4.794225 0.000000 -0.000000\n-2.397112 4.151920 0.000000\n0.000000 -0.000000 3.176736\nPb Se O\n1 1 1\ndirect\n0.333333 0.666666 0.000000 Pb\n0.666666 0.333333 0.000000 Se\n0.000000 0.000000 0.000000 O\n",
"nsites": 3,
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"elements": [
"Pb",
"Se",
"O"
],
"chemical_system": "O-Pb-Se",
"density": 7.934812944756994,
"density_atomic": 0.04744306529015154,
"volume": 63.233688246167226,
"volume_molar": 12.693405713079219,
"formula_full": "Pb1 Se1 O1",
"formula_reduced": "PbSeO",
"formula_anonymous": "ABC",
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"spacegroup": 187
},
{
"id": "jvasp-114621",
"created_at": "2022-09-04T14:38:41.467466Z",
"updated_at": "2022-09-04T14:38:41.467482Z",
"structure_string": "Ag1 Cl1 O3\n1.0\n2.690224 1.553201 2.854911\n-2.690224 1.553201 2.854911\n-0.000000 -3.106403 2.854911\nAg Cl O\n1 1 3\ndirect\n-0.015572 -0.015572 -0.015572 Ag\n0.495176 0.495176 0.495176 Cl\n0.125245 0.577575 0.577576 O\n0.577576 0.577576 0.125244 O\n0.577575 0.125245 0.577576 O\n",
"nsites": 5,
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"Cl",
"O"
],
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"volume": 71.57478000212515,
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"formula_full": "Ag1 Cl1 O3",
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"formula_anonymous": "ABC3",
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"spacegroup": 160
},
{
"id": "jvasp-116268",
"created_at": "2022-09-04T14:38:41.467088Z",
"updated_at": "2022-09-04T14:38:41.467114Z",
"structure_string": "Li2 H2\n1.0\n3.147277 0.721929 0.307936\n-0.936832 -3.095015 -0.255251\n-0.592670 -2.864536 -4.313323\nLi H\n2 2\ndirect\n0.971297 0.937148 0.053156 Li\n0.638078 0.770553 0.553142 Li\n0.971423 0.437211 0.553116 H\n0.637957 0.270550 0.053141 H\n",
"nsites": 4,
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"elements": [
"Li",
"H"
],
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"volume": 37.16782370752302,
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"formula_full": "Li2 H2",
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"spacegroup": 194
},
{
"id": "jvasp-111416",
"created_at": "2022-09-04T14:38:41.463069Z",
"updated_at": "2022-09-04T14:38:41.463094Z",
"structure_string": "Tm1 Mo6 Se8\n1.0\n6.745168 0.006279 0.078689\n0.077850 6.744721 0.078689\n0.006346 0.006279 6.745623\nTm Mo Se\n1 6 8\ndirect\n0.000000 0.000000 0.000000 Tm\n0.766622 0.575873 0.441925 Mo\n0.441925 0.766622 0.575873 Mo\n0.575874 0.441925 0.766622 Mo\n0.233379 0.424127 0.558075 Mo\n0.558076 0.233378 0.424127 Mo\n0.424127 0.558075 0.233378 Mo\n0.764947 0.764946 0.764946 Se\n0.235054 0.235054 0.235054 Se\n0.241110 0.632779 0.878340 Se\n0.878341 0.241109 0.632779 Se\n0.632779 0.878341 0.241109 Se\n0.758891 0.367221 0.121660 Se\n0.121660 0.758891 0.367221 Se\n0.367222 0.121660 0.758891 Se\n",
"nsites": 15,
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"spacegroup": 148
},
{
"id": "jvasp-112558",
"created_at": "2022-09-04T14:38:41.462970Z",
"updated_at": "2022-09-04T14:38:41.462996Z",
"structure_string": "Mn2 Co21 B6\n1.0\n6.338161 -0.000000 3.659339\n2.112720 5.975675 3.659339\n-0.000000 -0.000000 7.318678\nMn Co B\n2 21 6\ndirect\n0.250000 0.250000 0.250000 Mn\n0.750000 0.750001 0.750000 Mn\n0.000000 0.000000 0.337491 Co\n-0.000000 0.337491 -0.000000 Co\n0.337491 0.000000 0.000000 Co\n0.000000 0.000000 0.662509 Co\n0.337491 0.000000 0.662509 Co\n-0.000000 0.337491 0.662509 Co\n0.337491 0.662510 0.000000 Co\n-0.000000 0.662510 -0.000000 Co\n0.662509 0.337491 0.000000 Co\n0.662509 0.000000 0.337491 Co\n-0.000000 0.662510 0.337491 Co\n0.621616 0.621617 0.621616 Co\n0.621616 0.621617 0.135152 Co\n0.621616 0.135152 0.621616 Co\n0.135151 0.621617 0.621616 Co\n0.378384 0.378384 0.378384 Co\n0.378384 0.378384 0.864849 Co\n0.378384 0.864849 0.378384 Co\n0.864848 0.378384 0.378384 Co\n0.000000 0.000000 0.000000 Co\n0.662509 0.000000 0.000000 Co\n0.277920 0.722081 0.277920 B\n0.722080 0.277920 0.277920 B\n0.722080 0.277920 0.722080 B\n0.722080 0.722081 0.277920 B\n0.277920 0.722081 0.722080 B\n0.277920 0.277920 0.722080 B\n",
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"formula_full": "Mn2 Co21 B6",
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"spacegroup": 225
},
{
"id": "jvasp-112563",
"created_at": "2022-09-04T14:38:41.460994Z",
"updated_at": "2022-09-04T14:38:41.461025Z",
"structure_string": "Zr5 Zn4 Si4\n1.0\n7.877349 -0.002620 -0.464261\n-7.002009 3.608946 -0.464261\n0.000636 0.002620 7.891018\nZr Zn Si\n5 4 4\ndirect\n0.371460 0.299130 0.670590 Zr\n0.628541 0.700871 0.329411 Zr\n0.700871 0.371460 0.072330 Zr\n0.299131 0.628541 0.927671 Zr\n0.000000 0.000000 0.000000 Zr\n0.105068 0.412445 0.517514 Zn\n0.894934 0.587556 0.482487 Zn\n0.587556 0.105068 0.692623 Zn\n0.412446 0.894934 0.307378 Zn\n0.243516 0.060484 0.303998 Si\n0.756486 0.939517 0.696003 Si\n0.939517 0.243516 0.183032 Si\n0.060485 0.756485 0.816969 Si\n",
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"formula_full": "Zr5 Zn4 Si4",
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}
]
}