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{
"id": "jvasp-22942",
"created_at": "2022-09-04T14:38:27.751350Z",
"updated_at": "2022-09-04T14:38:27.751360Z",
"structure_string": "Y2 Zn17\n1.0\n6.735910 0.002757 0.854771\n0.753503 6.693633 0.854771\n0.003084 0.002757 6.789928\nY Zn\n2 17\ndirect\n0.334190 0.334191 0.334191 Y\n0.665809 0.665810 0.665809 Y\n0.837548 0.354423 0.354423 Zn\n0.162451 0.645577 0.645577 Zn\n0.645577 0.645577 0.162451 Zn\n0.645577 0.162452 0.645577 Zn\n0.702698 0.000000 0.297302 Zn\n-0.000001 0.297302 0.702698 Zn\n0.297302 0.702698 -0.000000 Zn\n0.354422 0.354423 0.837549 Zn\n0.702698 0.297302 -0.000000 Zn\n-0.000000 0.500000 -0.000000 Zn\n0.500000 0.000000 -0.000000 Zn\n-0.000000 0.000000 0.500000 Zn\n0.899853 0.899854 0.899854 Zn\n0.100146 0.100146 0.100146 Zn\n0.354422 0.837549 0.354423 Zn\n-0.000000 0.702698 0.297302 Zn\n0.297301 0.000000 0.702698 Zn\n",
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{
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"created_at": "2022-09-04T14:38:26.904431Z",
"updated_at": "2022-09-04T14:38:26.904445Z",
"structure_string": "Na3 Ge1\n1.0\n4.486173 -0.000000 2.590093\n1.495391 4.229605 2.590093\n-0.000000 -0.000000 5.180187\nNa Ge\n3 1\ndirect\n0.250000 0.250000 0.250000 Na\n0.750000 0.749999 0.750000 Na\n0.500000 0.499999 0.500000 Na\n0.000000 0.000000 0.000000 Ge\n",
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},
{
"id": "jvasp-37918",
"created_at": "2022-09-04T14:38:05.353013Z",
"updated_at": "2022-09-04T14:38:05.353033Z",
"structure_string": "Ca6 Tl2\n1.0\n3.621002 -6.271759 0.000000\n3.621002 6.271759 0.000000\n-0.000000 -0.000000 5.574463\nCa Tl\n6 2\ndirect\n0.650628 0.825314 0.250000 Ca\n0.174685 0.825314 0.250000 Ca\n0.174685 0.349371 0.250000 Ca\n0.349371 0.174685 0.750000 Ca\n0.825314 0.174685 0.750000 Ca\n0.825314 0.650628 0.750000 Ca\n0.333333 0.666667 0.750000 Tl\n0.666667 0.333333 0.250000 Tl\n",
"nsites": 8,
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"elements": [
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"Tl"
],
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"density_atomic": 0.031596489087149494,
"volume": 253.1926878943539,
"volume_molar": 19.05952507378184,
"formula_full": "Ca6 Tl2",
"formula_reduced": "Ca3Tl",
"formula_anonymous": "AB3",
"energy_above_hull": 0.0,
"spacegroup": 194
},
{
"id": "jvasp-108717",
"created_at": "2022-09-04T14:38:15.931992Z",
"updated_at": "2022-09-04T14:38:15.932018Z",
"structure_string": "Yb2 Zn2 Ge2\n1.0\n4.389104 0.013579 3.451802\n2.172077 3.813988 3.451802\n-0.022098 -0.012891 7.098524\nYb Zn Ge\n2 2 2\ndirect\n0.461051 0.461053 0.792172 Yb\n0.538948 0.538949 0.207827 Yb\n0.841474 0.841476 0.596768 Zn\n0.158525 0.158526 0.403231 Zn\n0.164756 0.164757 0.792406 Ge\n0.835243 0.835244 0.207593 Ge\n",
"nsites": 6,
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"elements": [
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"Zn",
"Ge"
],
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"density": 8.681327981745381,
"density_atomic": 0.05041661303472411,
"volume": 119.0083910608501,
"volume_molar": 11.944754709826084,
"formula_full": "Yb2 Zn2 Ge2",
"formula_reduced": "YbZnGe",
"formula_anonymous": "ABC",
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"spacegroup": 12
},
{
"id": "jvasp-109117",
"created_at": "2022-09-04T14:38:27.006459Z",
"updated_at": "2022-09-04T14:38:27.006483Z",
"structure_string": "Ga1 Ag3 F6\n1.0\n5.157146 -0.000000 2.977480\n1.719049 4.862204 2.977480\n-0.000000 -0.000000 5.954959\nGa Ag F\n1 3 6\ndirect\n0.000000 0.000000 0.000000 Ga\n0.250000 0.250000 0.250000 Ag\n0.750001 0.749999 0.750000 Ag\n0.500001 0.500000 0.500000 Ag\n0.774288 0.225713 0.225713 F\n0.225713 0.774287 0.774287 F\n0.225713 0.774287 0.225713 F\n0.774288 0.225713 0.774287 F\n0.225713 0.225713 0.774287 F\n0.774288 0.774287 0.225713 F\n",
"nsites": 10,
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"elements": [
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"Ag",
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],
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"density": 5.6416742582110855,
"density_atomic": 0.06696974132780174,
"volume": 149.3211680638314,
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"formula_full": "Ga1 Ag3 F6",
"formula_reduced": "GaAg3F6",
"formula_anonymous": "AB3C6",
"energy_above_hull": 0.0,
"spacegroup": 225
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{
"id": "jvasp-17695",
"created_at": "2022-09-04T14:38:27.040453Z",
"updated_at": "2022-09-04T14:38:27.040473Z",
"structure_string": "Na2 Cd1 Pb1\n1.0\n4.552131 0.000000 2.628174\n1.517377 4.291790 2.628174\n0.000000 0.000000 5.256348\nNa Cd Pb\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Na\n0.500000 0.500000 0.499999 Na\n0.750000 0.750000 0.749999 Cd\n0.000000 0.000000 0.000000 Pb\n",
"nsites": 4,
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"elements": [
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"Cd",
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],
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"volume": 102.6921686434254,
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"formula_full": "Na2 Cd1 Pb1",
"formula_reduced": "Na2CdPb",
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"spacegroup": 216
},
{
"id": "jvasp-19693",
"created_at": "2022-09-04T14:38:28.006393Z",
"updated_at": "2022-09-04T14:38:28.006403Z",
"structure_string": "Ag2 F1\n1.0\n1.504144 -2.605254 -0.000000\n1.504144 2.605254 0.000000\n0.000000 0.000000 5.768739\nAg F\n2 1\ndirect\n0.333332 0.666665 0.692301 Ag\n0.666665 0.333332 0.307699 Ag\n0.000000 0.000000 0.000000 F\n",
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],
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"density_atomic": 0.06635457651602228,
"volume": 45.2116516676978,
"volume_molar": 9.075697677832164,
"formula_full": "Ag2 F1",
"formula_reduced": "Ag2F",
"formula_anonymous": "AB2",
"energy_above_hull": 0.0,
"spacegroup": 164
},
{
"id": "jvasp-24947",
"created_at": "2022-09-04T14:38:30.240029Z",
"updated_at": "2022-09-04T14:38:30.240049Z",
"structure_string": "Rb2 Na1 Mn1 F6\n1.0\n5.152106 0.000000 -2.878690\n-1.608441 4.894601 -2.878690\n-0.005273 -0.007283 6.040372\nRb Na Mn F\n2 1 1 6\ndirect\n0.750001 0.250000 0.500000 Rb\n0.250001 0.750000 0.500000 Rb\n0.500000 0.500000 0.000000 Na\n0.000000 0.000000 0.000000 Mn\n0.758764 0.758763 0.517526 F\n0.241238 0.241237 0.482475 F\n0.773821 0.773821 0.000000 F\n0.226180 0.773821 0.000000 F\n0.226180 0.226179 0.000000 F\n0.773821 0.226179 0.000000 F\n",
"nsites": 10,
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"elements": [
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"F"
],
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"density": 3.961242468065799,
"density_atomic": 0.0657431657994065,
"volume": 152.10706509801622,
"volume_molar": 9.160101566107368,
"formula_full": "Rb2 Na1 Mn1 F6",
"formula_reduced": "Rb2NaMnF6",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 0.0,
"spacegroup": 139
},
{
"id": "jvasp-108580",
"created_at": "2022-09-04T14:38:27.056188Z",
"updated_at": "2022-09-04T14:38:27.056212Z",
"structure_string": "K2 Na1 As1 Cl6\n1.0\n6.306314 -0.000000 3.640952\n2.102105 5.945650 3.640952\n-0.000000 -0.000000 7.281904\nK Na As Cl\n2 1 1 6\ndirect\n0.749999 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.499999 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 As\n0.757733 0.242266 0.242266 Cl\n0.242266 0.242266 0.757734 Cl\n0.242265 0.757734 0.757734 Cl\n0.242265 0.757734 0.242266 Cl\n0.757733 0.242266 0.757734 Cl\n0.757733 0.757734 0.242266 Cl\n",
"nsites": 10,
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"elements": [
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],
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"density": 2.364745895461216,
"density_atomic": 0.03662520966742824,
"volume": 273.0359796108761,
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"formula_full": "K2 Na1 As1 Cl6",
"formula_reduced": "K2NaAsCl6",
"formula_anonymous": "ABC2D6",
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"spacegroup": 225
},
{
"id": "jvasp-37339",
"created_at": "2022-09-04T14:38:05.114516Z",
"updated_at": "2022-09-04T14:38:05.114536Z",
"structure_string": "Sr1 Ac1 Tl2\n1.0\n-0.000000 4.090763 4.090763\n4.090763 -0.000000 4.090763\n4.090763 4.090763 -0.000000\nSr Ac Tl\n1 1 2\ndirect\n0.749999 0.749999 0.749999 Sr\n0.250000 0.250000 0.250000 Ac\n0.000000 0.000000 0.000000 Tl\n0.500000 0.500000 0.500000 Tl\n",
"nsites": 4,
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"elements": [
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],
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"density_atomic": 0.02921574989633332,
"volume": 136.91245352911562,
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"formula_full": "Sr1 Ac1 Tl2",
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"formula_anonymous": "ABC2",
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},
{
"id": "jvasp-109234",
"created_at": "2022-09-04T14:38:27.038222Z",
"updated_at": "2022-09-04T14:38:27.038258Z",
"structure_string": "K2 Ag1 Au1 Br6\n1.0\n6.570978 -0.000000 3.793756\n2.190326 6.195177 3.793756\n-0.000000 -0.000000 7.587512\nK Ag Au Br\n2 1 1 6\ndirect\n0.750001 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 Ag\n0.000000 0.000000 0.000000 Au\n0.751396 0.248605 0.248605 Br\n0.248605 0.248605 0.751395 Br\n0.248605 0.751396 0.751395 Br\n0.248605 0.751396 0.248605 Br\n0.751396 0.248605 0.751395 Br\n0.751396 0.751396 0.248605 Br\n",
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"density": 4.636631747505604,
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"volume": 308.8752593289031,
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"formula_full": "K2 Ag1 Au1 Br6",
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"formula_anonymous": "ABC2D6",
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},
{
"id": "jvasp-37682",
"created_at": "2022-09-04T14:38:05.082502Z",
"updated_at": "2022-09-04T14:38:05.082527Z",
"structure_string": "Hg3 F1\n1.0\n-2.300291 2.300291 3.942644\n2.300291 -2.300291 3.942644\n2.300291 2.300291 -3.942644\nHg F\n3 1\ndirect\n0.750000 0.250000 0.500000 Hg\n0.250000 0.750000 0.500000 Hg\n0.499999 0.499999 0.000000 Hg\n0.000000 0.000000 0.000000 F\n",
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}
]
}