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{
"id": "jvasp-13364",
"created_at": "2022-09-04T14:37:02.468151Z",
"updated_at": "2022-09-04T14:37:02.468173Z",
"structure_string": "Li10 N2 Cl4\n1.0\n0.000000 6.668032 0.006944\n3.614993 0.000000 0.000000\n0.000000 -0.787419 -9.086897\nLi N Cl\n10 2 4\ndirect\n0.974224 0.500000 0.767889 Li\n0.542745 0.000000 0.754871 Li\n0.457255 0.000000 0.245130 Li\n0.871659 0.000000 0.063630 Li\n0.173812 0.000000 0.391073 Li\n0.826188 0.000000 0.608928 Li\n0.025775 0.500000 0.232112 Li\n0.279811 0.500000 0.101055 Li\n0.128341 0.000000 0.936371 Li\n0.720189 0.500000 0.898946 Li\n0.839149 0.000000 0.833071 N\n0.160851 0.000000 0.166930 N\n0.336752 0.500000 0.839218 Cl\n0.500000 0.000000 0.500000 Cl\n-0.000000 0.500000 0.500000 Cl\n0.663248 0.500000 0.160783 Cl\n",
"nsites": 16,
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"elements": [
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],
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"volume": 219.0188773793274,
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"formula_full": "Li10 N2 Cl4",
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{
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"created_at": "2022-09-04T14:36:19.956876Z",
"updated_at": "2022-09-04T14:36:19.956885Z",
"structure_string": "Li1 Mg6 C1\n1.0\n6.552425 1.162805 0.000000\n-2.269194 6.255968 0.000000\n0.000000 0.000000 3.457553\nLi Mg C\n1 6 1\ndirect\n0.150510 0.349490 0.250000 Li\n0.213730 0.964166 0.250000 Mg\n0.535834 0.286271 0.250000 Mg\n0.656678 0.843323 0.250000 Mg\n0.362574 0.586278 0.749999 Mg\n0.913723 0.137426 0.749999 Mg\n0.894425 0.605576 0.749999 Mg\n0.272532 0.227468 0.749999 C\n",
"nsites": 8,
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"elements": [
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"density_atomic": 0.053031270693241345,
"volume": 150.85439016303965,
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"formula_full": "Li1 Mg6 C1",
"formula_reduced": "LiMg6C",
"formula_anonymous": "ABC6",
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"spacegroup": 38
},
{
"id": "jvasp-118687",
"created_at": "2022-09-04T14:38:46.390931Z",
"updated_at": "2022-09-04T14:38:46.390957Z",
"structure_string": "Mg2 Cl1\n1.0\n5.268076 -0.000000 -0.000000\n-2.634038 4.562288 0.000000\n-0.000000 0.000000 3.201274\nMg Cl\n2 1\ndirect\n0.333334 0.666667 0.000000 Mg\n0.666667 0.333334 0.000000 Mg\n0.000000 0.000000 0.000000 Cl\n",
"nsites": 3,
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"elements": [
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],
"chemical_system": "Cl-Mg",
"density": 1.8142469683375242,
"density_atomic": 0.03899093758433855,
"volume": 76.94095566465698,
"volume_molar": 15.44497550738279,
"formula_full": "Mg2 Cl1",
"formula_reduced": "Mg2Cl",
"formula_anonymous": "AB2",
"energy_above_hull": 0.0994633333333333,
"spacegroup": 191
},
{
"id": "jvasp-85660",
"created_at": "2022-09-04T14:36:17.852200Z",
"updated_at": "2022-09-04T14:36:17.852228Z",
"structure_string": "K6 Mn2 H10\n1.0\n-3.745877 3.745877 5.781419\n3.745877 -3.745877 5.781419\n3.745877 3.745877 -5.781419\nK Mn H\n6 2 10\ndirect\n0.181641 0.681642 0.863282 K\n0.818359 0.318359 0.136719 K\n0.681641 0.818359 0.500000 K\n0.318359 0.181641 0.500000 K\n0.250000 0.250000 0.000000 K\n0.750000 0.750000 0.000000 K\n0.250000 0.750000 0.500000 Mn\n0.750000 0.250000 0.500000 Mn\n0.287077 0.526091 0.500000 H\n0.026090 0.787078 0.500000 H\n0.787078 0.287077 0.760988 H\n0.526091 0.026090 0.239013 H\n0.473910 0.973910 0.760988 H\n0.973910 0.212923 0.500000 H\n0.212923 0.712923 0.239013 H\n0.500000 0.500000 0.000000 H\n0.712923 0.473910 0.500000 H\n0.000000 0.000000 0.000000 H\n",
"nsites": 18,
"nelements": 3,
"elements": [
"K",
"Mn",
"H"
],
"chemical_system": "H-K-Mn",
"density": 1.8143428416974745,
"density_atomic": 0.055471644737059185,
"volume": 324.4901081502395,
"volume_molar": 10.856250591713144,
"formula_full": "K6 Mn2 H10",
"formula_reduced": "K3MnH5",
"formula_anonymous": "AB3C5",
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"spacegroup": 140
},
{
"id": "jvasp-70106",
"created_at": "2022-09-04T14:36:21.813895Z",
"updated_at": "2022-09-04T14:36:21.813917Z",
"structure_string": "Na1 Be2 Cl1\n1.0\n-2.047359 2.047359 4.171214\n2.047359 -2.047359 4.171214\n2.047359 2.047359 -4.171214\nNa Be Cl\n1 2 1\ndirect\n0.750000 0.250000 0.500000 Na\n0.000000 0.000000 0.000000 Be\n0.250000 0.750000 0.500000 Be\n0.499999 0.499999 0.000000 Cl\n",
"nsites": 4,
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"elements": [
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],
"chemical_system": "Be-Cl-Na",
"density": 1.8155718469550282,
"density_atomic": 0.05719387536602986,
"volume": 69.93755842563151,
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"formula_full": "Na1 Be2 Cl1",
"formula_reduced": "NaBe2Cl",
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"spacegroup": 119
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{
"id": "jvasp-35169",
"created_at": "2022-09-04T14:37:34.390933Z",
"updated_at": "2022-09-04T14:37:34.390963Z",
"structure_string": "Li8 P1 O3\n1.0\n4.973350 -0.000000 0.000000\n0.000000 4.973350 0.000000\n0.000000 0.000000 4.973350\nLi P O\n8 1 3\ndirect\n0.266892 0.266892 0.266892 Li\n0.733108 0.733108 0.266892 Li\n0.733108 0.266892 0.733108 Li\n0.266892 0.733108 0.733108 Li\n0.266892 0.266892 0.733108 Li\n0.733108 0.733108 0.733108 Li\n0.733108 0.266892 0.266892 Li\n0.266892 0.733108 0.266892 Li\n0.000000 0.000000 0.000000 P\n0.000000 0.500000 0.500000 O\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n",
"nsites": 12,
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"elements": [
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"P",
"O"
],
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"density": 1.8156167790478257,
"density_atomic": 0.0975515500599682,
"volume": 123.01188441007037,
"volume_molar": 6.173290692252444,
"formula_full": "Li8 P1 O3",
"formula_reduced": "Li8PO3",
"formula_anonymous": "AB3C8",
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"spacegroup": 221
},
{
"id": "jvasp-93170",
"created_at": "2022-09-04T14:36:07.307451Z",
"updated_at": "2022-09-04T14:36:07.307478Z",
"structure_string": "Li1 Mg6 Si1\n1.0\n6.187113 0.027893 0.000000\n-3.069400 5.372144 0.000000\n0.000000 0.000000 4.961162\nLi Mg Si\n1 6 1\ndirect\n0.169226 0.330773 0.250000 Li\n0.169273 0.843336 0.250000 Mg\n0.656663 0.330726 0.250000 Mg\n0.663989 0.836010 0.250000 Mg\n0.333828 0.657444 0.750000 Mg\n0.842555 0.166171 0.750000 Mg\n0.834132 0.665866 0.750000 Mg\n0.330329 0.169670 0.750000 Si\n",
"nsites": 8,
"nelements": 3,
"elements": [
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"Mg",
"Si"
],
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"density": 1.816548082578697,
"density_atomic": 0.04838978197356458,
"volume": 165.32415881456984,
"volume_molar": 12.44506694262418,
"formula_full": "Li1 Mg6 Si1",
"formula_reduced": "LiMg6Si",
"formula_anonymous": "ABC6",
"energy_above_hull": 0.0,
"spacegroup": 38
},
{
"id": "jvasp-117703",
"created_at": "2022-09-04T14:38:51.546685Z",
"updated_at": "2022-09-04T14:38:51.546700Z",
"structure_string": "Be2 S1\n1.0\n3.250299 -0.604954 -0.013767\n2.612582 -3.755089 -0.586258\n0.618913 0.159771 -4.263215\nBe S\n2 1\ndirect\n0.439741 0.346753 0.337151 Be\n0.467431 0.008477 0.760733 Be\n0.040053 0.886368 0.047938 S\n",
"nsites": 3,
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"elements": [
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"S"
],
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"density": 1.816791034568306,
"density_atomic": 0.06552870992007803,
"volume": 45.7814598159943,
"volume_molar": 9.190079840340047,
"formula_full": "Be2 S1",
"formula_reduced": "Be2S",
"formula_anonymous": "AB2",
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"spacegroup": 5
},
{
"id": "jvasp-91772",
"created_at": "2022-09-04T14:36:22.611590Z",
"updated_at": "2022-09-04T14:36:22.611617Z",
"structure_string": "Rb1 Na3 H4\n1.0\n5.251223 0.000000 -0.000000\n0.000000 5.251223 -0.000000\n0.000000 0.000000 5.251223\nRb Na H\n1 3 4\ndirect\n0.500000 0.500000 0.500000 Rb\n0.000000 0.000000 0.500000 Na\n0.000000 0.500000 0.000000 Na\n0.500000 0.000000 0.000000 Na\n0.500000 0.500000 0.000000 H\n0.500000 0.000000 0.500000 H\n0.000000 0.500000 0.500000 H\n0.000000 0.000000 0.000000 H\n",
"nsites": 8,
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"elements": [
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],
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"volume": 144.80427537206106,
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"formula_full": "Rb1 Na3 H4",
"formula_reduced": "RbNa3H4",
"formula_anonymous": "AB3C4",
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"spacegroup": 221
},
{
"id": "jvasp-51400",
"created_at": "2022-09-04T14:37:00.754896Z",
"updated_at": "2022-09-04T14:37:00.754923Z",
"structure_string": "H8 N4 O6\n1.0\n4.971147 0.000000 0.000000\n0.000000 5.123460 0.000000\n0.000000 0.000000 5.743139\nH N O\n8 4 6\ndirect\n0.809247 0.000000 0.149734 H\n0.809247 0.000000 0.850266 H\n0.190754 0.500000 0.350266 H\n0.190754 0.500000 0.649734 H\n0.048197 0.164646 0.000000 H\n0.048197 0.835354 0.000000 H\n0.951804 0.335354 0.500000 H\n0.951804 0.664646 0.500000 H\n0.504325 0.500000 0.000000 N\n0.495676 0.000000 0.500000 N\n0.926550 0.000000 0.000000 N\n0.073450 0.500000 0.500000 N\n0.626611 0.500000 0.191225 O\n0.756879 0.000000 0.500000 O\n0.243122 0.500000 0.000000 O\n0.373390 0.000000 0.308775 O\n0.373390 0.000000 0.691225 O\n0.626611 0.500000 0.808775 O\n",
"nsites": 18,
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"elements": [
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"density": 1.8173355442752959,
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"volume": 146.27472259662508,
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"formula_full": "H8 N4 O6",
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"spacegroup": 59
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{
"id": "jvasp-31979",
"created_at": "2022-09-04T14:38:06.903207Z",
"updated_at": "2022-09-04T14:38:06.903229Z",
"structure_string": "Si1 H2 O1\n1.0\n3.096698 -0.150705 0.445909\n-1.678863 2.907878 0.000000\n0.712892 0.411589 4.951698\nSi H O\n1 2 1\ndirect\n0.463182 0.731591 0.256687 Si\n0.467272 0.733635 0.712530 H\n0.808090 0.404044 0.208510 H\n0.203591 0.601796 0.612274 O\n",
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"formula_full": "Si1 H2 O1",
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},
{
"id": "jvasp-90599",
"created_at": "2022-09-04T14:36:06.145966Z",
"updated_at": "2022-09-04T14:36:06.145986Z",
"structure_string": "Ca2 Mg6\n1.0\n5.266375 0.000000 0.000000\n-0.000000 5.266375 0.000000\n-0.000000 0.000000 7.441391\nCa Mg\n2 6\ndirect\n0.000000 0.000000 0.000000 Ca\n0.500000 0.500000 0.500000 Ca\n0.500000 0.500000 0.000000 Mg\n0.500000 0.000000 0.250000 Mg\n0.000000 0.500000 0.250000 Mg\n0.000000 0.000000 0.500000 Mg\n0.000000 0.500000 0.750000 Mg\n0.500000 0.000000 0.750000 Mg\n",
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"volume": 206.38478894179613,
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"formula_full": "Ca2 Mg6",
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}
]
}