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"results": [
{
"id": "jvasp-119511",
"created_at": "2022-09-04T14:38:50.219937Z",
"updated_at": "2022-09-04T14:38:50.219947Z",
"structure_string": "Mn4 C6 N12\n1.0\n3.035458 -0.024232 -9.364990\n4.522877 2.621931 -0.000000\n-0.051642 0.089084 28.111784\nMn C N\n4 6 12\ndirect\n0.999974 0.000019 0.165984 Mn\n0.999975 0.000008 0.665985 Mn\n0.000031 0.999981 0.834035 Mn\n0.000029 0.999990 0.334035 Mn\n0.977582 0.674186 0.075865 C\n0.000006 0.674127 0.750011 C\n0.022419 0.651765 0.424153 C\n0.977583 0.348233 0.575866 C\n0.022420 0.325815 0.924153 C\n0.000004 0.325868 0.250010 C\n0.106350 0.637243 0.408903 N\n0.017903 0.362806 0.546079 N\n0.875570 0.380804 0.165306 N\n0.106351 0.256406 0.908903 N\n0.124432 0.256373 0.334712 N\n0.893658 0.743591 0.091118 N\n0.893659 0.362752 0.591118 N\n0.982098 0.637195 0.453940 N\n0.124434 0.619194 0.834713 N\n0.017902 0.619292 0.046078 N\n0.982099 0.380708 0.953940 N\n0.875572 0.743626 0.665307 N\n",
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{
"id": "jvasp-111974",
"created_at": "2022-09-04T14:38:50.219880Z",
"updated_at": "2022-09-04T14:38:50.219911Z",
"structure_string": "Li5 V1 O4 F1\n1.0\n4.890183 0.050066 1.468406\n3.300735 3.608539 1.468406\n0.040758 0.018205 5.766299\nLi V O F\n5 1 4 1\ndirect\n0.670039 0.670040 0.109402 Li\n0.698621 0.698624 0.655581 Li\n0.287408 0.287410 0.304930 Li\n0.316581 0.316583 0.854793 Li\n0.987679 0.987682 0.478691 Li\n0.975157 0.975159 0.017678 V\n0.134990 0.134990 0.150718 O\n0.487957 0.487960 0.990751 O\n0.826620 0.826623 0.310987 O\n0.853649 0.853653 0.804950 O\n0.159932 0.159933 0.648031 F\n",
"nsites": 11,
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"density_atomic": 0.1094025067559486,
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"formula_full": "Li5 V1 O4 F1",
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"formula_anonymous": "ABC4D5",
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"spacegroup": 8
},
{
"id": "jvasp-118802",
"created_at": "2022-09-04T14:38:50.219641Z",
"updated_at": "2022-09-04T14:38:50.219672Z",
"structure_string": "Na3 Se1\n1.0\n3.977003 -0.414576 0.353239\n-0.852463 -7.895594 0.342584\n0.218686 -1.381194 -4.083933\nNa Se\n3 1\ndirect\n0.898825 0.894302 0.010774 Na\n0.398742 0.262558 0.326989 Na\n0.398610 0.583252 0.666661 Na\n0.898651 0.528600 0.193957 Se\n",
"nsites": 4,
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"elements": [
"Na",
"Se"
],
"chemical_system": "Na-Se",
"density": 1.853084421183092,
"density_atomic": 0.030175319255747023,
"volume": 132.55866379071307,
"volume_molar": 19.95717330762973,
"formula_full": "Na3 Se1",
"formula_reduced": "Na3Se",
"formula_anonymous": "AB3",
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"spacegroup": 38
},
{
"id": "jvasp-115730",
"created_at": "2022-09-04T14:38:50.216598Z",
"updated_at": "2022-09-04T14:38:50.216621Z",
"structure_string": "Rb1 Sn1 Br1\n1.0\n6.228276 -0.731955 0.000000\n-0.724449 5.856431 0.000000\n0.000000 0.000000 3.503983\nRb Sn Br\n1 1 1\ndirect\n0.448356 0.029734 0.000000 Rb\n0.011306 0.419415 0.000000 Sn\n-0.087428 -0.130277 0.000000 Br\n",
"nsites": 3,
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"elements": [
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],
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"density": 3.7453254218108842,
"density_atomic": 0.02381871371901967,
"volume": 125.95138576288636,
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"formula_full": "Rb1 Sn1 Br1",
"formula_reduced": "RbSnBr",
"formula_anonymous": "ABC",
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"spacegroup": 6
},
{
"id": "jvasp-117884",
"created_at": "2022-09-04T14:38:50.213813Z",
"updated_at": "2022-09-04T14:38:50.213845Z",
"structure_string": "C1 S1 Cl1\n1.0\n3.845350 -0.000000 0.000000\n0.000000 3.845350 0.000000\n0.000000 0.000000 6.390978\nC S Cl\n1 1 1\ndirect\n0.000000 0.000000 0.275179 C\n0.000000 0.000000 0.031142 S\n0.000000 0.000000 0.617263 Cl\n",
"nsites": 3,
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"elements": [
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],
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"density": 1.39744237493415,
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"volume": 94.50158062663179,
"volume_molar": 18.970060685868855,
"formula_full": "C1 S1 Cl1",
"formula_reduced": "CSCl",
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"spacegroup": 99
},
{
"id": "jvasp-119057",
"created_at": "2022-09-04T14:38:50.207974Z",
"updated_at": "2022-09-04T14:38:50.208004Z",
"structure_string": "Mg2 Si2 H12 O12\n1.0\n5.164977 -0.000000 0.000000\n0.000000 5.115752 0.006663\n-0.000000 -0.001061 7.320674\nMg Si H O\n2 2 12 12\ndirect\n0.008020 0.752297 0.251245 Mg\n0.508020 0.247703 0.748754 Mg\n0.507691 0.252156 0.249337 Si\n0.007690 0.747844 0.750662 Si\n0.687660 0.591294 0.952096 H\n0.187660 0.408706 0.047903 H\n0.354413 0.929380 0.450097 H\n0.957505 0.227834 0.268950 H\n0.457505 0.772166 0.731049 H\n0.854414 0.070620 0.549902 H\n0.042689 0.299399 0.774465 H\n0.708413 0.035013 0.013195 H\n0.208412 0.964987 0.986804 H\n0.794988 0.539872 0.509801 H\n0.294987 0.460128 0.490198 H\n0.542690 0.700601 0.225534 H\n0.849866 0.052806 0.685640 O\n0.349866 0.947194 0.314359 O\n0.666861 0.560970 0.187029 O\n0.166861 0.439030 0.812970 O\n0.812839 0.111549 0.311198 O\n0.041963 0.870600 0.980290 O\n0.541964 0.129399 0.019708 O\n0.963984 0.628920 0.520413 O\n0.463984 0.371079 0.479586 O\n0.204111 0.399989 0.184393 O\n0.312838 0.888451 0.688801 O\n0.704111 0.600011 0.815606 O\n",
"nsites": 28,
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"elements": [
"Mg",
"Si",
"H",
"O"
],
"chemical_system": "H-Mg-O-Si",
"density": 2.651517561161086,
"density_atomic": 0.14475347795265844,
"volume": 193.43231261881934,
"volume_molar": 4.160273621867337,
"formula_full": "Mg2 Si2 H12 O12",
"formula_reduced": "MgSi(HO)6",
"formula_anonymous": "ABC6D6",
"energy_above_hull": 2.718247760714285,
"spacegroup": 4
},
{
"id": "jvasp-115656",
"created_at": "2022-09-04T14:38:50.207189Z",
"updated_at": "2022-09-04T14:38:50.207213Z",
"structure_string": "Be1 Sn1 Te1\n1.0\n4.374846 0.870938 0.000000\n0.735613 6.212925 0.000000\n0.000000 0.000000 3.129507\nBe Sn Te\n1 1 1\ndirect\n-0.027936 -0.180004 0.000000 Be\n0.391307 -0.010679 0.000000 Sn\n-0.091344 0.454974 0.000000 Te\n",
"nsites": 3,
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"elements": [
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],
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"density": 5.104605227340237,
"density_atomic": 0.03611983609073734,
"volume": 83.05685530974289,
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"formula_full": "Be1 Sn1 Te1",
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"spacegroup": 6
},
{
"id": "jvasp-121346",
"created_at": "2022-09-04T14:38:50.204053Z",
"updated_at": "2022-09-04T14:38:50.204082Z",
"structure_string": "Li2 Zr6 Mn1 Cl15\n1.0\n8.472628 -0.005770 -2.907234\n-4.322129 7.287294 -2.907234\n0.003289 0.005770 8.957534\nLi Zr Mn Cl\n2 6 1 15\ndirect\n0.250000 0.750000 0.500000 Li\n0.750000 0.250000 0.500000 Li\n0.760457 0.760456 0.000001 Zr\n-0.000000 0.230720 0.230721 Zr\n0.230721 0.000000 0.230721 Zr\n0.239543 0.239543 0.000000 Zr\n-0.000000 0.769279 0.769279 Zr\n0.769280 0.000000 0.769279 Zr\n0.000000 0.000000 0.000000 Mn\n0.753679 0.753678 0.507358 Cl\n0.252536 0.502949 0.250415 Cl\n0.002121 0.252536 0.749585 Cl\n0.753679 0.246321 0.000000 Cl\n0.252536 0.002121 0.749585 Cl\n0.502950 0.252536 0.250415 Cl\n0.500000 0.000000 0.500000 Cl\n0.747464 -0.002121 0.250415 Cl\n-0.002122 0.747464 0.250415 Cl\n0.246321 0.246321 0.492642 Cl\n0.497050 0.747464 0.749586 Cl\n-0.000000 0.500000 0.500000 Cl\n0.500000 0.500000 0.000000 Cl\n0.246321 0.753678 0.000000 Cl\n0.747464 0.497050 0.749586 Cl\n",
"nsites": 24,
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"elements": [
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],
"chemical_system": "Cl-Li-Mn-Zr",
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"density_atomic": 0.043390081731681816,
"volume": 553.1217974746542,
"volume_molar": 13.87907217423575,
"formula_full": "Li2 Zr6 Mn1 Cl15",
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"formula_anonymous": "AB2C6D15",
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{
"id": "jvasp-118799",
"created_at": "2022-09-04T14:38:50.202520Z",
"updated_at": "2022-09-04T14:38:50.202547Z",
"structure_string": "Na2 Se2\n1.0\n4.162598 -0.000000 0.000000\n0.000000 4.162598 0.000000\n0.000000 0.000000 5.885715\nNa Se\n2 2\ndirect\n0.000000 0.000000 0.250427 Na\n0.500001 0.500001 0.749574 Na\n0.000000 0.000000 0.750519 Se\n0.500001 0.500001 0.249481 Se\n",
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"volume": 101.98309107882793,
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"formula_full": "Na2 Se2",
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},
{
"id": "jvasp-117085",
"created_at": "2022-09-04T14:38:50.200986Z",
"updated_at": "2022-09-04T14:38:50.201003Z",
"structure_string": "Li2 V2 Ni2 O8\n1.0\n4.668330 0.000000 2.028107\n-0.000000 6.159700 0.000000\n-0.003284 -0.000000 5.089843\nLi V Ni O\n2 2 2 8\ndirect\n0.335428 0.750000 0.335427 Li\n0.664573 0.250000 0.664572 Li\n0.352307 0.250000 0.352306 V\n0.647694 0.750000 0.647693 V\n0.000000 0.500000 -0.000000 Ni\n0.000000 0.000000 0.000000 Ni\n0.234783 0.025708 0.234783 O\n0.234783 0.474292 0.234783 O\n0.765218 0.974292 0.765217 O\n0.765218 0.525708 0.765217 O\n0.731904 0.250000 0.233935 O\n0.766066 0.750000 0.268097 O\n0.233935 0.250000 0.731903 O\n0.268098 0.750000 0.766065 O\n",
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"formula_anonymous": "ABCD4",
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"spacegroup": 63
},
{
"id": "jvasp-116877",
"created_at": "2022-09-04T14:38:50.197236Z",
"updated_at": "2022-09-04T14:38:50.197261Z",
"structure_string": "Mn8 O12 F4\n1.0\n5.348280 -0.000000 -2.396014\n0.000000 6.236247 0.000000\n0.029602 -0.000000 7.233185\nMn O F\n8 12 4\ndirect\n0.011972 0.000000 0.000000 Mn\n0.488028 0.000000 0.000000 Mn\n0.490368 0.000000 0.480737 Mn\n0.750000 0.500000 0.000000 Mn\n0.009631 0.000000 0.519263 Mn\n0.250000 0.500000 0.000000 Mn\n0.750000 0.500000 0.500000 Mn\n0.250000 0.500000 0.500000 Mn\n0.750000 0.805620 0.500000 O\n0.250000 0.805620 0.500000 O\n0.593522 0.500000 0.687044 O\n0.906478 0.500000 0.312956 O\n0.154563 0.000000 0.809126 O\n0.750000 0.194380 0.500000 O\n0.250000 0.194380 0.500000 O\n-0.001050 0.695905 -0.000000 O\n0.501050 0.304095 0.000000 O\n-0.001050 0.304095 -0.000000 O\n0.345436 0.000000 0.190874 O\n0.501050 0.695905 0.000000 O\n0.652434 0.000000 0.804867 F\n0.847565 0.000000 0.195133 F\n0.396517 0.500000 0.293034 F\n0.103483 0.500000 0.706965 F\n",
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{
"id": "jvasp-119439",
"created_at": "2022-09-04T14:38:50.195847Z",
"updated_at": "2022-09-04T14:38:50.195868Z",
"structure_string": "Hf6 Ga16 Pd7\n1.0\n7.632112 0.000000 4.406402\n2.544037 7.195625 4.406402\n-0.000000 0.000000 8.812804\nHf Ga Pd\n6 16 7\ndirect\n0.683686 0.683685 0.316314 Hf\n0.316315 0.683685 0.316314 Hf\n0.683686 0.316314 0.316314 Hf\n0.316314 0.316314 0.683685 Hf\n0.683686 0.316314 0.683685 Hf\n0.316315 0.683685 0.683685 Hf\n0.340897 0.340897 0.340897 Ga\n0.977308 0.340897 0.340897 Ga\n0.340898 0.977308 0.340897 Ga\n0.340897 0.340897 0.977308 Ga\n0.659103 0.659102 0.659102 Ga\n0.022692 0.659102 0.659102 Ga\n0.659103 0.022692 0.659102 Ga\n0.659103 0.659102 0.022691 Ga\n0.634935 0.121688 0.121688 Ga\n0.121689 0.634934 0.121688 Ga\n0.121688 0.121688 0.634934 Ga\n0.878312 0.878311 0.878311 Ga\n0.365066 0.878311 0.878311 Ga\n0.878311 0.365065 0.878311 Ga\n0.878312 0.878311 0.365065 Ga\n0.121688 0.121688 0.121688 Ga\n0.000000 0.500000 -0.000000 Pd\n0.000000 0.000000 0.000000 Pd\n0.000000 0.000000 0.500000 Pd\n0.500000 0.000000 0.500000 Pd\n0.000000 0.500000 0.500000 Pd\n0.500000 0.500000 -0.000000 Pd\n0.500000 0.000000 -0.000000 Pd\n",
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"elements": [
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"formula_full": "Hf6 Ga16 Pd7",
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"formula_anonymous": "A6B7C16",
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}
]
}