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{
"id": "jvasp-16136",
"created_at": "2022-09-04T14:36:54.549779Z",
"updated_at": "2022-09-04T14:36:54.549801Z",
"structure_string": "Zr2 Sn2 Te2\n1.0\n4.112598 0.000000 -0.000000\n0.000000 4.112598 0.000000\n0.000000 0.000000 8.798651\nZr Sn Te\n2 2 2\ndirect\n0.000000 0.500000 0.264220 Zr\n0.500000 0.000000 0.735780 Zr\n0.500000 0.500000 0.000000 Sn\n0.000000 0.000000 0.000000 Sn\n0.000000 0.500000 0.620013 Te\n0.500000 0.000000 0.379986 Te\n",
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{
"id": "jvasp-51252",
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"updated_at": "2022-09-04T14:37:04.305021Z",
"structure_string": "Bi1 B1 Te1\n1.0\n-0.000000 3.338276 3.338276\n3.338276 -0.000000 3.338276\n3.338276 3.338276 0.000000\nBi B Te\n1 1 1\ndirect\n0.000000 0.000000 0.000000 Bi\n0.250000 0.250000 0.250000 B\n0.500001 0.500001 0.500001 Te\n",
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"formula_full": "Bi1 B1 Te1",
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{
"id": "jvasp-78500",
"created_at": "2022-09-04T14:36:34.382501Z",
"updated_at": "2022-09-04T14:36:34.382533Z",
"structure_string": "Sm1 Cd2\n1.0\n5.016018 -0.001601 -0.169902\n-2.509395 4.346400 -0.000000\n0.115436 0.066647 3.408189\nSm Cd\n1 2\ndirect\n0.000000 0.000000 0.000000 Sm\n0.666674 0.333336 0.499938 Cd\n0.333326 0.666665 0.500063 Cd\n",
"nsites": 3,
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"elements": [
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"density": 8.37326318587753,
"density_atomic": 0.040320406797212806,
"volume": 74.40401122657767,
"volume_molar": 14.935714290502366,
"formula_full": "Sm1 Cd2",
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"spacegroup": 191
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{
"id": "jvasp-102935",
"created_at": "2022-09-04T14:37:12.234065Z",
"updated_at": "2022-09-04T14:37:12.234075Z",
"structure_string": "Er1 Tm1 Cd2\n1.0\n4.499980 0.000000 2.598064\n1.499993 4.242621 2.598064\n0.000000 0.000000 5.196130\nEr Tm Cd\n1 1 2\ndirect\n0.500000 0.500000 0.499999 Er\n0.000000 0.000000 0.000000 Tm\n0.750000 0.750000 0.749999 Cd\n0.250000 0.250000 0.250000 Cd\n",
"nsites": 4,
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"elements": [
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"density": 9.39072027912846,
"density_atomic": 0.04032135911483849,
"volume": 99.20300525107987,
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"formula_full": "Er1 Tm1 Cd2",
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"formula_anonymous": "ABC2",
"energy_above_hull": 0.0,
"spacegroup": 225
},
{
"id": "jvasp-41679",
"created_at": "2022-09-04T14:37:37.453692Z",
"updated_at": "2022-09-04T14:37:37.453709Z",
"structure_string": "Y2 Mg1 Al1\n1.0\n0.000000 3.674106 3.674106\n3.674106 0.000000 3.674106\n3.674106 3.674106 0.000000\nY Mg Al\n2 1 1\ndirect\n0.499999 0.499999 0.499999 Y\n0.000000 0.000000 0.000000 Y\n0.750002 0.750002 0.750002 Mg\n0.250000 0.250000 0.250000 Al\n",
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"elements": [
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"Mg",
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"density": 3.835180483098425,
"density_atomic": 0.04032505331920959,
"volume": 99.19391719922477,
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"formula_full": "Y2 Mg1 Al1",
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"formula_anonymous": "ABC2",
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{
"id": "jvasp-78278",
"created_at": "2022-09-04T14:36:32.272541Z",
"updated_at": "2022-09-04T14:36:32.272559Z",
"structure_string": "Sm1 Cd2\n1.0\n5.015694 -0.001782 -0.169616\n-2.509390 4.346391 0.000000\n0.115664 0.066778 3.408025\nSm Cd\n1 2\ndirect\n0.000000 0.000000 0.000000 Sm\n0.666643 0.333322 0.500061 Cd\n0.333356 0.666679 0.499936 Cd\n",
"nsites": 3,
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"formula_full": "Sm1 Cd2",
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"spacegroup": 191
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{
"id": "jvasp-115295",
"created_at": "2022-09-04T14:38:44.653376Z",
"updated_at": "2022-09-04T14:38:44.653402Z",
"structure_string": "Y1 Pb1 O1\n1.0\n4.943750 -0.000000 0.000000\n-2.471875 4.281413 -0.000000\n-0.000000 -0.000000 3.514702\nY Pb O\n1 1 1\ndirect\n0.666666 0.333333 0.000000 Y\n0.333332 0.666666 0.000000 Pb\n0.000000 0.000000 0.000000 O\n",
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"volume": 74.39301031022165,
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"formula_full": "Y1 Pb1 O1",
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"formula_anonymous": "ABC",
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"spacegroup": 187
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{
"id": "jvasp-19610",
"created_at": "2022-09-04T14:38:30.604029Z",
"updated_at": "2022-09-04T14:38:30.604062Z",
"structure_string": "Nd1 Zn1\n1.0\n3.674008 -0.000000 0.000000\n-0.000000 3.674008 0.000000\n-0.000000 -0.000000 3.674008\nNd Zn\n1 1\ndirect\n0.000000 0.000000 0.000000 Nd\n0.500000 0.500000 0.500000 Zn\n",
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"density": 7.019816227430147,
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"volume": 49.59298998332942,
"volume_molar": 14.932798319443991,
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"spacegroup": 221
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{
"id": "jvasp-93753",
"created_at": "2022-09-04T14:36:11.741155Z",
"updated_at": "2022-09-04T14:36:11.741192Z",
"structure_string": "Ca2 Zn2 Sn2\n1.0\n-2.302025 -3.987403 0.000000\n-2.302025 3.987403 -0.000000\n0.000000 -0.000000 -8.104159\nCa Zn Sn\n2 2 2\ndirect\n0.000000 0.000000 0.500000 Ca\n0.000000 0.000000 0.000000 Ca\n0.666680 0.333322 0.250000 Zn\n0.333322 0.666680 0.750000 Zn\n0.666666 0.333336 0.750000 Sn\n0.333336 0.666666 0.250000 Sn\n",
"nsites": 6,
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"Zn",
"Sn"
],
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"volume": 148.77779430078593,
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"formula_full": "Ca2 Zn2 Sn2",
"formula_reduced": "CaZnSn",
"formula_anonymous": "ABC",
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"spacegroup": 194
},
{
"id": "jvasp-90772",
"created_at": "2022-09-04T14:35:51.436230Z",
"updated_at": "2022-09-04T14:35:51.436256Z",
"structure_string": "Zr4 Sn4\n1.0\n3.114304 0.000000 0.000000\n0.000000 5.124718 0.000000\n0.000000 0.000000 12.429247\nZr Sn\n4 4\ndirect\n0.000000 0.000000 0.536827 Zr\n0.499999 0.000000 0.295477 Zr\n0.000000 0.500000 0.704523 Zr\n0.499999 0.500000 0.463172 Zr\n0.000000 0.000000 0.066714 Sn\n0.499999 0.000000 0.757740 Sn\n0.000000 0.500000 0.242260 Sn\n0.499999 0.500000 0.933286 Sn\n",
"nsites": 8,
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"density_atomic": 0.04032869719791531,
"volume": 198.36990916764697,
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"formula_full": "Zr4 Sn4",
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"spacegroup": 59
},
{
"id": "jvasp-97511",
"created_at": "2022-09-04T14:36:06.288554Z",
"updated_at": "2022-09-04T14:36:06.288581Z",
"structure_string": "K4 Cu4 Cl12\n1.0\n3.907584 0.702752 0.000000\n0.466859 10.402268 0.000000\n0.000000 0.000000 12.299793\nK Cu Cl\n4 4 12\ndirect\n0.509399 0.491220 0.167366 K\n0.490600 0.008780 0.667365 K\n0.490600 0.508780 0.832634 K\n0.509399 -0.008781 0.332634 K\n0.776659 0.362596 0.551703 Cu\n0.776659 0.862596 0.948297 Cu\n0.223340 0.137404 0.051703 Cu\n0.223340 0.637404 0.448297 Cu\n0.633766 0.586668 0.587360 Cl\n-0.113668 0.178096 0.202845 Cl\n0.895703 0.649860 -0.002757 Cl\n0.366233 0.913333 0.087360 Cl\n0.113668 0.821904 0.797154 Cl\n0.366233 0.413333 0.412640 Cl\n0.895703 0.149859 0.502757 Cl\n0.113668 0.321904 0.702845 Cl\n-0.113668 0.678096 0.297154 Cl\n0.633766 0.086667 0.912639 Cl\n0.104296 0.850141 0.497243 Cl\n0.104296 0.350140 0.002757 Cl\n",
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"density_atomic": 0.04032881310072519,
"volume": 495.92334765836097,
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"formula_full": "K4 Cu4 Cl12",
"formula_reduced": "KCuCl3",
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"spacegroup": 14
},
{
"id": "jvasp-21720",
"created_at": "2022-09-04T14:38:28.754649Z",
"updated_at": "2022-09-04T14:38:28.754681Z",
"structure_string": "Tm10 Si4 Sb4\n1.0\n6.855268 -0.000000 -3.584997\n0.000000 7.758515 0.000000\n0.018324 -0.000000 8.381896\nTm Si Sb\n10 4 4\ndirect\n0.538919 0.835719 0.749018 Tm\n0.038919 0.664280 0.749018 Tm\n0.789902 0.835719 0.250982 Tm\n0.461080 0.164280 0.250982 Tm\n0.710098 0.335720 0.749018 Tm\n0.961081 0.335720 0.250982 Tm\n0.210098 0.164280 0.749018 Tm\n0.289902 0.664280 0.250982 Tm\n0.000000 0.000000 0.000000 Tm\n0.500000 0.500000 -0.000000 Tm\n0.364372 0.865366 -0.000000 Si\n0.864372 0.634633 -0.000000 Si\n0.135628 0.365366 -0.000000 Si\n0.635628 0.134634 -0.000000 Si\n0.794547 0.000000 0.589095 Sb\n0.705453 0.500000 0.410905 Sb\n0.205453 0.000000 0.410905 Sb\n0.294547 0.500000 0.589095 Sb\n",
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