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{
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"results": [
{
"id": "jvasp-48740",
"created_at": "2022-09-04T14:36:15.680542Z",
"updated_at": "2022-09-04T14:36:15.680570Z",
"structure_string": "Li4 V2 O4 F2\n1.0\n1.405072 -2.433656 -0.000000\n1.405072 2.433656 0.000000\n0.000000 0.000000 14.560112\nLi V O F\n4 2 4 2\ndirect\n0.333332 0.666666 0.159101 Li\n0.000000 -0.000000 0.500000 Li\n0.000000 0.000000 0.000000 Li\n0.666666 0.333332 0.840899 Li\n0.333332 0.666666 0.670146 V\n0.666666 0.333332 0.329854 V\n0.333332 0.666666 0.411899 O\n0.000000 -0.000000 0.247786 O\n0.000000 -0.000000 0.752214 O\n0.666666 0.333332 0.588100 O\n0.333332 0.666666 0.920271 F\n0.666666 0.333332 0.079729 F\n",
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{
"id": "jvasp-48185",
"created_at": "2022-09-04T14:35:48.068305Z",
"updated_at": "2022-09-04T14:35:48.068328Z",
"structure_string": "Li3 Mn8 O4 F12\n1.0\n2.073771 -2.786980 -5.292411\n8.370393 5.715257 -0.051731\n-0.000000 -3.193355 5.180752\nLi Mn O F\n3 8 4 12\ndirect\n0.000000 0.000000 0.000000 Li\n0.798400 0.421758 0.610079 Li\n0.201600 0.578241 0.389921 Li\n0.500000 -0.000000 0.500000 Mn\n0.500000 -0.000000 0.000000 Mn\n0.255101 0.246842 0.501999 Mn\n0.255101 0.246842 -0.000056 Mn\n0.751219 0.281923 0.016571 Mn\n0.248781 0.718077 0.983429 Mn\n0.744899 0.753157 0.498001 Mn\n0.744899 0.753158 0.000056 Mn\n0.641872 0.887661 0.764766 O\n0.587372 0.868687 0.228030 O\n0.358128 0.112338 0.235234 O\n0.412628 0.131313 0.771970 O\n0.110725 0.865930 0.766142 F\n0.889275 0.134070 0.233858 F\n0.889275 0.134070 0.789488 F\n0.110812 0.361631 0.736221 F\n0.122758 0.378867 0.250813 F\n0.603542 0.372211 0.726255 F\n0.603541 0.372211 0.249497 F\n0.396458 0.627789 0.273744 F\n0.396459 0.627788 0.750503 F\n0.877241 0.621133 0.749187 F\n0.889188 0.638369 0.263779 F\n0.110725 0.865930 0.210512 F\n",
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"density_atomic": 0.08349263797697445,
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"formula_full": "Li3 Mn8 O4 F12",
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"formula_anonymous": "A3B4C8D12",
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{
"id": "jvasp-107491",
"created_at": "2022-09-04T14:36:59.568106Z",
"updated_at": "2022-09-04T14:36:59.568136Z",
"structure_string": "Rb3 Fe1 F6\n1.0\n5.500984 0.142840 -3.405082\n-1.636310 5.253924 -3.405082\n-0.102289 -0.142840 6.468767\nRb Fe F\n3 1 6\ndirect\n0.749999 0.250000 0.500000 Rb\n0.250000 0.749999 0.500000 Rb\n0.499999 0.500000 -0.000000 Rb\n0.000000 0.000000 0.000000 Fe\n-0.000000 0.297683 0.297683 F\n-0.000000 0.702316 0.702317 F\n0.297683 0.000000 0.297683 F\n0.702316 0.000000 0.702317 F\n0.206129 0.206130 -0.000000 F\n0.793870 0.793870 -0.000000 F\n",
"nsites": 10,
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"elements": [
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"density": 3.8630613474621853,
"density_atomic": 0.05457949430940066,
"volume": 183.21899325984816,
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"formula_full": "Rb3 Fe1 F6",
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"formula_anonymous": "AB3C6",
"energy_above_hull": 0.0,
"spacegroup": 139
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{
"id": "jvasp-9757",
"created_at": "2022-09-04T14:38:10.480426Z",
"updated_at": "2022-09-04T14:38:10.480444Z",
"structure_string": "Ag4 C4 S4 N4\n1.0\n5.916973 -0.155091 0.280273\n0.398587 5.905570 0.280273\n-0.004678 -0.004260 8.150753\nAg C S N\n4 4 4 4\ndirect\n0.051920 0.260893 0.094912 Ag\n0.239107 0.448080 0.405088 Ag\n0.948079 0.739108 0.905087 Ag\n0.760892 0.551920 0.594911 Ag\n0.747279 0.032569 0.379669 C\n0.467431 0.752721 0.120331 C\n0.252721 0.967431 0.620330 C\n0.532568 0.247280 0.879668 C\n0.726140 0.283281 0.285498 S\n0.273860 0.716720 0.714501 S\n0.216720 0.773860 0.214501 S\n0.783280 0.226140 0.785498 S\n0.758172 0.854291 0.448632 N\n0.354290 0.258172 0.948633 N\n0.241828 0.145709 0.551366 N\n0.645709 0.741828 0.051366 N\n",
"nsites": 16,
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"elements": [
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],
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"formula_full": "Ag4 C4 S4 N4",
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{
"id": "jvasp-110651",
"created_at": "2022-09-04T14:38:36.860041Z",
"updated_at": "2022-09-04T14:38:36.860062Z",
"structure_string": "Ca2 Sn2 S6\n1.0\n9.394606 -0.000000 0.000000\n0.000000 3.734219 -0.581382\n-0.000000 -0.912192 6.389985\nCa Sn S\n2 2 6\ndirect\n0.750010 0.753626 0.006980 Ca\n0.250010 0.246375 0.993021 Ca\n-0.000005 0.500004 0.499983 Sn\n0.499995 0.499997 0.500018 Sn\n0.749994 0.418636 0.337543 S\n0.249994 0.581365 0.662458 S\n0.048405 -0.143140 0.213555 S\n0.451597 0.856846 0.213589 S\n0.548405 0.143140 0.786445 S\n0.951597 0.143155 0.786412 S\n",
"nsites": 10,
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"elements": [
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"Sn",
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],
"chemical_system": "Ca-S-Sn",
"density": 3.863432628320118,
"density_atomic": 0.04562291429734687,
"volume": 219.18810216342393,
"volume_molar": 13.199816041453994,
"formula_full": "Ca2 Sn2 S6",
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"formula_anonymous": "ABC3",
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"spacegroup": 63
},
{
"id": "jvasp-37225",
"created_at": "2022-09-04T14:37:59.909911Z",
"updated_at": "2022-09-04T14:37:59.909931Z",
"structure_string": "Si6 As2\n1.0\n2.863143 -4.959110 -0.000000\n2.863143 4.959110 -0.000000\n-0.000000 0.000000 4.818376\nSi As\n6 2\ndirect\n0.682922 0.841460 0.750001 Si\n0.158539 0.317077 0.750001 Si\n0.158538 0.841461 0.750001 Si\n0.317077 0.158539 0.250000 Si\n0.841460 0.682922 0.250000 Si\n0.841461 0.158538 0.250000 Si\n0.333333 0.666667 0.250000 As\n0.666667 0.333333 0.750001 As\n",
"nsites": 8,
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"volume": 136.82878285128047,
"volume_molar": 10.300027379373565,
"formula_full": "Si6 As2",
"formula_reduced": "Si3As",
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"spacegroup": 194
},
{
"id": "jvasp-13397",
"created_at": "2022-09-04T14:37:06.404902Z",
"updated_at": "2022-09-04T14:37:06.404928Z",
"structure_string": "K4 In4 Br12\n1.0\n4.253700 -7.367624 0.000000\n4.253700 7.367624 0.000000\n0.000000 -0.000000 10.796545\nK In Br\n4 4 12\ndirect\n0.333333 0.666667 0.130003 K\n0.666667 0.333333 0.869998 K\n0.000000 0.000000 0.739282 K\n0.000000 0.000000 0.260718 K\n0.333333 0.666667 0.759123 In\n0.666667 0.333333 0.240877 In\n0.333333 0.666667 0.504026 In\n0.666667 0.333333 0.495975 In\n0.914493 0.612202 0.624428 Br\n0.612202 0.697708 0.375572 Br\n0.302292 0.914493 0.375572 Br\n0.085507 0.387798 0.375572 Br\n0.906122 0.620671 0.117012 Br\n0.620671 0.714549 0.882989 Br\n0.714549 0.093878 0.117012 Br\n0.093877 0.379329 0.882989 Br\n0.697708 0.085507 0.624428 Br\n0.285451 0.906122 0.882989 Br\n0.379329 0.285451 0.117012 Br\n0.387798 0.302291 0.624428 Br\n",
"nsites": 20,
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"elements": [
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"In",
"Br"
],
"chemical_system": "Br-In-K",
"density": 3.863547867523386,
"density_atomic": 0.029554314437331086,
"volume": 676.7201466442173,
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"formula_full": "K4 In4 Br12",
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},
{
"id": "jvasp-57600",
"created_at": "2022-09-04T14:37:29.329433Z",
"updated_at": "2022-09-04T14:37:29.329463Z",
"structure_string": "Rb2 K1 Co1 F6\n1.0\n5.327244 0.000000 3.075685\n1.775748 5.022573 3.075685\n0.000000 0.000000 6.151371\nRb K Co F\n2 1 1 6\ndirect\n0.750000 0.750000 0.749999 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.499999 K\n0.000000 0.000000 0.000000 Co\n0.214350 0.214350 0.785649 F\n0.785649 0.214350 0.785649 F\n0.214351 0.785649 0.214350 F\n0.785649 0.785649 0.214349 F\n0.214351 0.785649 0.785649 F\n0.785649 0.214350 0.214350 F\n",
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"density_atomic": 0.06075740724208898,
"volume": 164.58898517763967,
"volume_molar": 9.911780362852996,
"formula_full": "Rb2 K1 Co1 F6",
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"formula_anonymous": "ABC2D6",
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"spacegroup": 225
},
{
"id": "jvasp-48686",
"created_at": "2022-09-04T14:36:02.558638Z",
"updated_at": "2022-09-04T14:36:02.558664Z",
"structure_string": "Li4 Fe3 O2 F6\n1.0\n-5.034655 0.007208 0.012705\n0.949704 5.237709 -0.027736\n-0.111745 -1.747446 -5.551726\nLi Fe O F\n4 3 2 6\ndirect\n0.262627 0.972841 0.864224 Li\n0.758991 -0.002350 0.633848 Li\n0.241011 0.002350 0.366152 Li\n0.737375 0.027159 0.135777 Li\n0.499172 0.496436 0.784706 Fe\n0.500831 0.503564 0.215295 Fe\n0.000000 0.500000 0.000000 Fe\n0.641477 0.243626 0.933519 O\n0.358526 0.756375 0.066482 O\n0.132996 0.206678 0.684990 F\n0.875599 0.766002 0.820690 F\n0.597508 0.253251 0.435430 F\n0.402494 0.746749 0.564570 F\n0.124404 0.233998 0.179310 F\n0.867006 0.793322 0.315010 F\n",
"nsites": 15,
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"elements": [
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"density": 3.863988521783294,
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"volume": 146.66772889128367,
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"formula_full": "Li4 Fe3 O2 F6",
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{
"id": "jvasp-68793",
"created_at": "2022-09-04T14:36:09.031032Z",
"updated_at": "2022-09-04T14:36:09.031059Z",
"structure_string": "Sc2 Be1 Br1\n1.0\n-1.940620 1.940620 5.101490\n1.940620 -1.940620 5.101490\n1.940620 1.940620 -5.101490\nSc Be Br\n2 1 1\ndirect\n0.000000 0.000000 0.000000 Sc\n0.250000 0.750000 0.500000 Sc\n0.500000 0.500000 0.000000 Be\n0.750000 0.250000 0.500000 Br\n",
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"formula_full": "Sc2 Be1 Br1",
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"spacegroup": 119
},
{
"id": "jvasp-52874",
"created_at": "2022-09-04T14:37:06.351986Z",
"updated_at": "2022-09-04T14:37:06.352010Z",
"structure_string": "Ba2 H8 Br4 O4\n1.0\n4.828167 3.545454 -2.090145\n-4.828167 3.545454 2.090145\n-0.007890 0.000000 8.367172\nBa H Br O\n2 8 4 4\ndirect\n0.899191 0.899191 0.750000 Ba\n0.100808 0.100808 0.250000 Ba\n0.604941 0.753266 0.368133 H\n0.395058 0.246733 0.631867 H\n0.246733 0.395058 0.868132 H\n0.753266 0.604941 0.131867 H\n0.590354 0.767336 0.049572 H\n0.232663 0.409645 0.549572 H\n0.409645 0.232663 0.950428 H\n0.767336 0.590354 0.450428 H\n0.741728 0.304926 0.852481 Br\n0.304926 0.741728 0.647519 Br\n0.258271 0.695073 0.147519 Br\n0.695073 0.258271 0.352481 Br\n0.748509 0.762709 0.058287 O\n0.251490 0.237290 0.941712 O\n0.237290 0.251490 0.558287 O\n0.762709 0.748509 0.441712 O\n",
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],
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"density": 3.864147419711865,
"density_atomic": 0.0628618267693806,
"volume": 286.3422990559293,
"volume_molar": 9.579964613649006,
"formula_full": "Ba2 H8 Br4 O4",
"formula_reduced": "BaH4(BrO)2",
"formula_anonymous": "AB2C2D4",
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"spacegroup": 15
},
{
"id": "jvasp-16172",
"created_at": "2022-09-04T14:36:58.346619Z",
"updated_at": "2022-09-04T14:36:58.346649Z",
"structure_string": "Ca1 Al2 Ga2\n1.0\n4.006688 0.000000 -1.450556\n-0.525151 3.972124 -1.450556\n0.012644 0.014426 6.293786\nCa Al Ga\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Ca\n0.250000 0.750000 0.500000 Al\n0.750000 0.250000 0.500000 Al\n0.387395 0.387396 0.774792 Ga\n0.612605 0.612604 0.225207 Ga\n",
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"elements": [
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],
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"density": 3.864250068206004,
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"volume": 100.33367571805421,
"volume_molar": 12.08447036284633,
"formula_full": "Ca1 Al2 Ga2",
"formula_reduced": "Ca(AlGa)2",
"formula_anonymous": "AB2C2",
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"spacegroup": 139
}
]
}