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{
"id": "jvasp-18738",
"created_at": "2022-09-04T14:35:48.331067Z",
"updated_at": "2022-09-04T14:35:48.331101Z",
"structure_string": "Li7 Pb2\n1.0\n2.351712 -4.073284 -0.000000\n2.351712 4.073284 0.000000\n0.000000 0.000000 8.535072\nLi Pb\n7 2\ndirect\n0.000000 0.000000 0.000000 Li\n0.000000 0.000000 0.678773 Li\n0.000000 0.000000 0.321227 Li\n0.333333 0.666667 0.424435 Li\n0.666667 0.333333 0.575565 Li\n0.333333 0.666667 0.102491 Li\n0.666667 0.333333 0.897509 Li\n0.333333 0.666667 0.762908 Pb\n0.666667 0.333333 0.237092 Pb\n",
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{
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"created_at": "2022-09-04T14:37:08.261754Z",
"updated_at": "2022-09-04T14:37:08.261772Z",
"structure_string": "Ho4 Ag4 Se8\n1.0\n4.222858 0.000000 0.000000\n0.000000 6.769752 0.000000\n0.000000 0.000000 13.736956\nHo Ag Se\n4 4 8\ndirect\n0.714919 0.293415 0.372616 Ho\n0.214918 0.206585 0.627384 Ho\n0.285082 0.793415 0.127384 Ho\n0.785082 0.706585 0.872616 Ho\n0.007572 0.708069 0.628018 Ag\n0.992429 0.208069 0.871982 Ag\n0.507572 0.791931 0.371982 Ag\n0.492428 0.291931 0.128018 Ag\n0.223156 0.491235 0.473588 Se\n0.723156 0.008765 0.526413 Se\n0.776844 0.991235 0.026412 Se\n0.276844 0.508765 0.973588 Se\n0.215606 0.087100 0.274217 Se\n0.284394 0.912899 0.774217 Se\n0.784394 0.587100 0.225783 Se\n0.715606 0.412899 0.725783 Se\n",
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"formula_anonymous": "ABC2",
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"spacegroup": 19
},
{
"id": "jvasp-102652",
"created_at": "2022-09-04T14:36:44.083999Z",
"updated_at": "2022-09-04T14:36:44.084015Z",
"structure_string": "Zn1 In2 Cu2 S5\n1.0\n10.028769 -0.001727 2.756318\n9.256055 3.860267 2.756318\n0.002125 0.000425 5.521283\nZn In Cu S\n1 2 2 5\ndirect\n0.594793 0.594794 0.407953 Zn\n0.198465 0.198467 0.811103 In\n0.404254 0.404256 0.595487 In\n0.001053 0.001055 0.991214 Cu\n0.801281 0.801282 0.194544 Cu\n0.504682 0.504684 0.768076 S\n0.093227 0.093228 0.168078 S\n0.700698 0.700700 0.522273 S\n0.300900 0.300903 0.973894 S\n0.900639 0.900640 0.317382 S\n",
"nsites": 10,
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"chemical_system": "Cu-In-S-Zn",
"density": 4.5235584850374675,
"density_atomic": 0.04676958486974612,
"volume": 213.81417063782212,
"volume_molar": 12.876190320636237,
"formula_full": "Zn1 In2 Cu2 S5",
"formula_reduced": "ZnIn2Cu2S5",
"formula_anonymous": "AB2C2D5",
"energy_above_hull": 0.665949124,
"spacegroup": 8
},
{
"id": "jvasp-108948",
"created_at": "2022-09-04T14:37:59.761964Z",
"updated_at": "2022-09-04T14:37:59.761996Z",
"structure_string": "Ce3 Mg2 In1 Au3\n1.0\n7.586204 0.014874 0.000000\n-3.695698 6.625143 0.000000\n-0.000000 -0.000000 4.295829\nCe Mg In Au\n3 2 1 3\ndirect\n0.576925 0.576925 -0.000000 Ce\n0.414718 0.006366 -0.000000 Ce\n0.006366 0.414718 -0.000000 Ce\n0.757775 0.000414 0.500000 Mg\n0.000414 0.757775 0.500000 Mg\n0.243518 0.243518 0.500000 In\n0.340459 0.682945 0.500000 Au\n0.682945 0.340459 0.500000 Au\n0.976775 0.976775 -0.000000 Au\n",
"nsites": 9,
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"density": 9.024550725425014,
"density_atomic": 0.04163906941573082,
"volume": 216.14315896790652,
"volume_molar": 14.462716973508773,
"formula_full": "Ce3 Mg2 In1 Au3",
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"formula_anonymous": "AB2C3D3",
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"spacegroup": 38
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{
"id": "jvasp-90851",
"created_at": "2022-09-04T14:36:05.695073Z",
"updated_at": "2022-09-04T14:36:05.695094Z",
"structure_string": "Y4 Cu4\n1.0\n0.000000 4.478634 -0.000000\n0.000000 -0.000000 5.392883\n7.128435 0.000000 0.000000\nY Cu\n4 4\ndirect\n0.250000 0.362941 0.681775 Y\n0.250000 0.137059 0.181775 Y\n0.749999 0.637058 0.318225 Y\n0.749999 0.862941 0.818226 Y\n0.250000 0.869456 0.533763 Cu\n0.250000 0.630543 0.033762 Cu\n0.749999 0.130544 0.466238 Cu\n0.749999 0.369456 0.966238 Cu\n",
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"volume": 172.1713024713526,
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"formula_full": "Y4 Cu4",
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},
{
"id": "jvasp-8785",
"created_at": "2022-09-04T14:37:03.271169Z",
"updated_at": "2022-09-04T14:37:03.271189Z",
"structure_string": "Er2 Ag2 Se4\n1.0\n7.994776 0.000243 0.000273\n7.995017 7.222507 0.210911\n3.997670 4.914264 3.475108\nEr Ag Se\n2 2 4\ndirect\n0.249966 0.000043 0.499954 Er\n0.000035 0.499956 0.500046 Er\n0.750040 -0.000020 0.500005 Ag\n0.499961 0.500019 0.499994 Ag\n0.014420 -0.000002 0.971148 Se\n0.485596 0.999958 0.028892 Se\n0.235581 0.500001 0.028852 Se\n0.764405 0.500043 0.971107 Se\n",
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"density_atomic": 0.04158636367219363,
"volume": 192.37075073599505,
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"formula_full": "Er2 Ag2 Se4",
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"formula_anonymous": "ABC2",
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"spacegroup": 141
},
{
"id": "jvasp-29266",
"created_at": "2022-09-04T14:38:04.236790Z",
"updated_at": "2022-09-04T14:38:04.236800Z",
"structure_string": "Tb5 Br8\n1.0\n3.780344 -0.000000 0.704581\n1.697954 9.808444 1.383615\n-0.011547 -0.186178 10.555731\nTb Br\n5 8\ndirect\n0.155159 0.359738 0.329942 Tb\n0.844838 0.640261 0.670057 Tb\n0.483300 0.648304 0.385095 Tb\n0.516698 0.351696 0.614905 Tb\n0.000000 0.000000 0.000000 Tb\n0.039695 0.159656 0.760953 Br\n0.960303 0.840343 0.239047 Br\n0.709902 0.154528 0.425667 Br\n0.290096 0.845471 0.574333 Br\n0.362288 0.177702 0.097720 Br\n0.329655 0.497538 0.843150 Br\n0.670342 0.502461 0.156850 Br\n0.637709 0.822297 0.902279 Br\n",
"nsites": 13,
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"elements": [
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],
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"density": 6.070364303319456,
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"volume": 392.2299142836044,
"volume_molar": 18.16972118537385,
"formula_full": "Tb5 Br8",
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"formula_anonymous": "A5B8",
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"spacegroup": 12
},
{
"id": "jvasp-102284",
"created_at": "2022-09-04T14:36:35.737312Z",
"updated_at": "2022-09-04T14:36:35.737344Z",
"structure_string": "Li1 Dy2 Tl1\n1.0\n4.540831 -0.000000 2.621650\n1.513610 4.281136 2.621650\n-0.000000 -0.000000 5.243300\nLi Dy Tl\n1 2 1\ndirect\n0.500000 0.500000 0.500000 Li\n0.750000 0.750001 0.750000 Dy\n0.250000 0.250000 0.250000 Dy\n0.000000 0.000000 0.000000 Tl\n",
"nsites": 4,
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],
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"density": 8.737305116083185,
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"volume": 101.92930665515507,
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"formula_full": "Li1 Dy2 Tl1",
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"spacegroup": 225
},
{
"id": "jvasp-36816",
"created_at": "2022-09-04T14:38:31.966682Z",
"updated_at": "2022-09-04T14:38:31.966708Z",
"structure_string": "Cd2 Au2 O4\n1.0\n-4.088476 -0.004487 0.019469\n-0.306794 -5.536882 0.012515\n1.684557 2.547818 5.219903\nCd Au O\n2 2 4\ndirect\n0.271162 0.269876 0.532820 Cd\n0.728837 0.730124 0.467181 Cd\n0.500001 0.000000 0.000000 Au\n-0.000000 0.500000 0.000000 Au\n0.681809 0.162198 0.809270 O\n0.318190 0.837802 0.190730 O\n0.716792 0.279858 0.358946 O\n0.283207 0.720142 0.641054 O\n",
"nsites": 8,
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},
{
"id": "jvasp-118655",
"created_at": "2022-09-04T14:38:50.005435Z",
"updated_at": "2022-09-04T14:38:50.005464Z",
"structure_string": "Na1 Al1 Se2\n1.0\n1.887633 1.089825 6.898912\n-1.887633 1.089825 6.898912\n0.000000 -2.179651 6.898912\nNa Al Se\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Na\n0.500001 0.500001 0.499998 Al\n0.764601 0.764601 0.764598 Se\n0.235400 0.235400 0.235399 Se\n",
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"formula_full": "Na1 Al1 Se2",
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{
"id": "jvasp-64376",
"created_at": "2022-09-04T14:35:43.572786Z",
"updated_at": "2022-09-04T14:35:43.572814Z",
"structure_string": "Ba4 Mg1 V1\n1.0\n0.000000 5.016863 5.016863\n5.016863 0.000000 5.016863\n5.016863 5.016863 -0.000000\nBa Mg V\n4 1 1\ndirect\n0.123244 0.625585 0.625585 Ba\n0.625585 0.625585 0.625585 Ba\n0.625585 0.123244 0.625585 Ba\n0.625585 0.625585 0.123244 Ba\n0.250000 0.250000 0.250000 Mg\n0.000000 0.000000 0.000000 V\n",
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{
"id": "jvasp-75744",
"created_at": "2022-09-04T14:35:59.832824Z",
"updated_at": "2022-09-04T14:35:59.832861Z",
"structure_string": "Cd1 As1 Pd1\n1.0\n-0.000000 3.171320 3.171320\n3.171320 0.000000 3.171320\n3.171320 3.171320 -0.000000\nCd As Pd\n1 1 1\ndirect\n0.750000 0.750000 0.750000 Cd\n0.500000 0.500000 0.500000 As\n0.000000 0.000000 0.000000 Pd\n",
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}