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{
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{
"id": "jvasp-42014",
"created_at": "2022-09-04T14:37:31.934844Z",
"updated_at": "2022-09-04T14:37:31.934864Z",
"structure_string": "Sr2 Tl1 Cd1\n1.0\n0.000000 4.033015 4.033015\n4.033015 0.000000 4.033015\n4.033015 4.033015 -0.000000\nSr Tl Cd\n2 1 1\ndirect\n0.500001 0.500001 0.500001 Sr\n0.000000 0.000000 0.000000 Sr\n0.750001 0.750001 0.750001 Tl\n0.250001 0.250001 0.250001 Cd\n",
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"density_atomic": 0.030488810697998473,
"volume": 131.19567173745455,
"volume_molar": 19.751970057642627,
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{
"id": "jvasp-34458",
"created_at": "2022-09-04T14:37:16.007207Z",
"updated_at": "2022-09-04T14:37:16.007234Z",
"structure_string": "Cu4 Hg4 S4 Br4\n1.0\n4.099026 0.000000 0.000000\n0.000000 9.466352 -0.000000\n0.000000 -0.000000 10.105669\nCu Hg S Br\n4 4 4 4\ndirect\n0.000000 0.202209 0.075239 Cu\n0.000000 0.202209 0.424761 Cu\n0.000000 0.797790 0.575239 Cu\n0.000000 0.797790 0.924762 Cu\n0.500000 0.775198 0.250000 Hg\n0.500000 0.224801 0.750000 Hg\n0.500000 0.500000 0.500000 Hg\n0.500000 0.500000 0.000000 Hg\n0.500000 0.243206 0.990430 S\n0.500000 0.243206 0.509570 S\n0.500000 0.756794 0.009570 S\n0.500000 0.756794 0.490430 S\n0.000000 0.550183 0.750000 Br\n0.000000 0.449817 0.250000 Br\n0.000000 0.976729 0.750000 Br\n0.000000 0.023271 0.250000 Br\n",
"nsites": 16,
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"elements": [
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"Hg",
"S",
"Br"
],
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"density": 6.370738869160806,
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"volume": 392.12848523227007,
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"formula_full": "Cu4 Hg4 S4 Br4",
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"formula_anonymous": "ABCD",
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"spacegroup": 51
},
{
"id": "jvasp-80697",
"created_at": "2022-09-04T14:37:16.015932Z",
"updated_at": "2022-09-04T14:37:16.015940Z",
"structure_string": "K2 Na1 Hg1\n1.0\n-14.365176 3.899026 -1.926175\n-10.371199 1.014902 1.786810\n-8.605109 6.009253 -1.272015\nK Na Hg\n2 1 1\ndirect\n0.749349 0.000334 0.000334 K\n0.250652 -0.000335 -0.000334 K\n0.000000 -0.000000 -0.000000 Na\n0.500000 -0.000000 0.000001 Hg\n",
"nsites": 4,
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"elements": [
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"Na",
"Hg"
],
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"density": 3.0439480442970717,
"density_atomic": 0.02429757325128424,
"volume": 164.62549402083113,
"volume_molar": 24.784947441949583,
"formula_full": "K2 Na1 Hg1",
"formula_reduced": "K2NaHg",
"formula_anonymous": "ABC2",
"energy_above_hull": 0.0,
"spacegroup": 139
},
{
"id": "jvasp-22668",
"created_at": "2022-09-04T14:37:28.577496Z",
"updated_at": "2022-09-04T14:37:28.577517Z",
"structure_string": "K4 Zn1 As2\n1.0\n5.468176 0.018692 7.845341\n2.478010 4.874501 7.845341\n0.030355 0.018692 9.562918\nK Zn As\n4 1 2\ndirect\n0.383665 0.383663 0.383663 K\n0.208490 0.208489 0.208489 K\n0.791512 0.791510 0.791510 K\n0.616338 0.616336 0.616336 K\n0.000000 0.000000 0.000000 Zn\n0.086145 0.086145 0.086145 As\n0.913857 0.913854 0.913854 As\n",
"nsites": 7,
"nelements": 3,
"elements": [
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"Zn",
"As"
],
"chemical_system": "As-K-Zn",
"density": 2.440623571627734,
"density_atomic": 0.02768349907443164,
"volume": 252.8582091873339,
"volume_molar": 21.753538972109286,
"formula_full": "K4 Zn1 As2",
"formula_reduced": "K4ZnAs2",
"formula_anonymous": "AB2C4",
"energy_above_hull": 0.0,
"spacegroup": 166
},
{
"id": "jvasp-76760",
"created_at": "2022-09-04T14:37:15.833774Z",
"updated_at": "2022-09-04T14:37:15.833799Z",
"structure_string": "Rb2 Hg1 Se1\n1.0\n-7.376140 -4.360764 -11.379716\n-4.650971 -3.006408 -1.777161\n-2.971597 1.743578 -4.685924\nRb Hg Se\n2 1 1\ndirect\n0.749969 0.000076 0.000078 Rb\n0.250032 -0.000077 -0.000077 Rb\n0.500000 -0.000000 0.000000 Hg\n0.000000 0.000000 0.000000 Se\n",
"nsites": 4,
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"elements": [
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"Se"
],
"chemical_system": "Hg-Rb-Se",
"density": 5.374431156922658,
"density_atomic": 0.028738393363164326,
"volume": 139.18662569101838,
"volume_molar": 20.955036295518624,
"formula_full": "Rb2 Hg1 Se1",
"formula_reduced": "Rb2HgSe",
"formula_anonymous": "ABC2",
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"spacegroup": 225
},
{
"id": "jvasp-42114",
"created_at": "2022-09-04T14:37:31.699378Z",
"updated_at": "2022-09-04T14:37:31.699406Z",
"structure_string": "Pm1 Cd1 Au2\n1.0\n0.000004 3.536016 3.536017\n3.536016 0.000003 3.536017\n3.536015 3.536016 0.000004\nPm Cd Au\n1 1 2\ndirect\n0.750000 0.750000 0.750001 Pm\n0.249999 0.249999 0.249999 Cd\n0.500001 0.500001 0.500002 Au\n0.000000 0.000000 0.000000 Au\n",
"nsites": 4,
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"elements": [
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"Cd",
"Au"
],
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"density": 12.231720829562947,
"density_atomic": 0.045236390596399445,
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"formula_anonymous": "ABC2",
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"spacegroup": 225
},
{
"id": "jvasp-53045",
"created_at": "2022-09-04T14:37:31.700173Z",
"updated_at": "2022-09-04T14:37:31.700197Z",
"structure_string": "Na2 Yb2 F8\n1.0\n5.631938 -0.004130 0.075010\n-0.004433 5.636262 -0.025752\n-2.747601 -2.836605 4.819519\nYb Na F\n2 2 8\ndirect\n0.014477 0.004839 -0.000479 Yb\n0.735397 0.245172 0.500473 Yb\n0.484925 0.494508 -0.001137 Na\n0.265193 0.755486 0.501147 Na\n0.370383 0.884467 0.241212 F\n0.878995 0.370133 0.259030 F\n0.100948 0.610703 0.723652 F\n0.649065 0.639296 0.776366 F\n0.871112 0.879976 0.241188 F\n0.650398 0.137120 0.776003 F\n0.099582 0.112863 0.723954 F\n0.379526 0.365432 0.258594 F\n",
"nsites": 12,
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"elements": [
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"Na",
"F"
],
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"density": 5.87633451295839,
"density_atomic": 0.07805530538923336,
"volume": 153.73714752841428,
"volume_molar": 7.715222853808308,
"formula_full": "Na2 Yb2 F8",
"formula_reduced": "NaYbF4",
"formula_anonymous": "ABC4",
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"spacegroup": 2
},
{
"id": "jvasp-81237",
"created_at": "2022-09-04T14:37:11.229962Z",
"updated_at": "2022-09-04T14:37:11.229991Z",
"structure_string": "Ca2 Mg1 Hg1\n1.0\n-16.451969 -3.051958 -7.006635\n-9.980688 -1.808939 -1.302607\n-8.193374 1.192390 -2.721275\nCa Mg Hg\n2 1 1\ndirect\n0.664936 0.170446 0.829553 Ca\n0.335065 0.829553 0.170446 Ca\n0.000000 0.000000 0.000000 Mg\n0.500001 -0.000001 -0.000000 Hg\n",
"nsites": 4,
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"elements": [
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"Mg",
"Hg"
],
"chemical_system": "Ca-Hg-Mg",
"density": 3.8664517997945618,
"density_atomic": 0.030531703863504463,
"volume": 131.0113584843632,
"volume_molar": 19.72422104879139,
"formula_full": "Ca2 Mg1 Hg1",
"formula_reduced": "Ca2MgHg",
"formula_anonymous": "ABC2",
"energy_above_hull": 0.0,
"spacegroup": 71
},
{
"id": "jvasp-57095",
"created_at": "2022-09-04T14:37:09.949287Z",
"updated_at": "2022-09-04T14:37:09.949319Z",
"structure_string": "K1 Rb2 Fe1 F6\n1.0\n5.352524 -0.000000 3.090281\n1.784175 5.046408 3.090281\n-0.000000 -0.000000 6.180561\nK Rb Fe F\n1 2 1 6\ndirect\n0.499999 0.500000 0.500000 K\n0.749999 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 Fe\n0.214976 0.785023 0.785023 F\n0.214976 0.785023 0.214977 F\n0.785022 0.214977 0.785023 F\n0.214977 0.214977 0.785023 F\n0.785022 0.214977 0.214977 F\n0.785021 0.785023 0.214977 F\n",
"nsites": 10,
"nelements": 4,
"elements": [
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"F"
],
"chemical_system": "F-Fe-K-Rb",
"density": 3.778456575238447,
"density_atomic": 0.059900592675969117,
"volume": 166.9432563730174,
"volume_molar": 10.053557888110777,
"formula_full": "K1 Rb2 Fe1 F6",
"formula_reduced": "KRb2FeF6",
"formula_anonymous": "ABC2D6",
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"spacegroup": 225
},
{
"id": "jvasp-35895",
"created_at": "2022-09-04T14:37:31.740146Z",
"updated_at": "2022-09-04T14:37:31.740174Z",
"structure_string": "Hg3 Se3\n1.0\n2.189933 -3.793076 -0.000000\n2.189933 3.793076 0.000000\n0.000000 0.000000 9.892747\nHg Se\n3 3\ndirect\n0.299125 -0.000000 0.166667 Hg\n-0.000000 0.299125 0.833333 Hg\n0.700873 0.700873 0.500000 Hg\n0.487403 -0.000001 0.666667 Se\n-0.000001 0.487403 0.333333 Se\n0.512597 0.512597 0.000000 Se\n",
"nsites": 6,
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"elements": [
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"volume": 164.34983433447792,
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"formula_full": "Hg3 Se3",
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"spacegroup": 154
},
{
"id": "jvasp-9539",
"created_at": "2022-09-04T14:37:28.448639Z",
"updated_at": "2022-09-04T14:37:28.448647Z",
"structure_string": "Zn2 Fe2 F8\n1.0\n-5.079452 0.007154 0.148803\n-0.008020 -5.254197 -0.007406\n2.359142 2.616262 5.071554\nZn Fe F\n2 2 8\ndirect\n0.265343 0.221392 0.509496 Zn\n0.765408 0.788740 0.509546 Zn\n-0.014866 0.531051 0.018886 Fe\n0.485176 -0.011476 0.018949 Fe\n0.366411 0.824175 0.263992 F\n0.179851 0.547109 0.771155 F\n0.684621 0.203602 0.708390 F\n0.679921 0.724770 0.771248 F\n0.766978 0.424141 0.216134 F\n0.866431 0.940408 0.264019 F\n0.266979 0.292613 0.216120 F\n0.184656 0.005505 0.708446 F\n",
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"volume": 137.094968366895,
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"formula_full": "Zn2 Fe2 F8",
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"formula_anonymous": "ABC4",
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"spacegroup": 9
},
{
"id": "jvasp-11316",
"created_at": "2022-09-04T14:37:15.846769Z",
"updated_at": "2022-09-04T14:37:15.846798Z",
"structure_string": "Mg2 Co2 F8\n1.0\n-4.946119 0.007105 -0.015754\n-0.007426 -4.946143 -0.021950\n2.459408 2.445451 5.449681\nMg Co F\n2 2 8\ndirect\n0.719294 0.717639 0.433597 Mg\n0.287155 0.285507 0.569330 Mg\n-0.031807 0.466539 0.931372 Co\n0.538271 0.036603 0.071526 Co\n0.636946 0.578693 0.658002 F\n0.826415 0.772267 0.167858 F\n0.346448 0.397280 0.167851 F\n0.426050 0.978737 0.344877 F\n0.026036 0.081001 0.657994 F\n0.232470 0.658408 0.835029 F\n0.607545 0.178345 0.835038 F\n0.923826 0.367815 0.344872 F\n",
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}