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{
"id": "jvasp-55253",
"created_at": "2022-09-04T14:38:34.933511Z",
"updated_at": "2022-09-04T14:38:34.933534Z",
"structure_string": "K12 Mn2 Se8\n1.0\n5.110452 -8.851563 -0.000000\n5.110452 8.851563 0.000000\n0.000000 -0.000000 7.856003\nK Mn Se\n12 2 8\ndirect\n0.146582 0.853418 0.547116 K\n0.472838 0.527162 0.865778 K\n0.527162 0.054325 0.365778 K\n0.472838 0.945675 0.865778 K\n0.054325 0.527162 0.865778 K\n0.527162 0.472838 0.365778 K\n0.945675 0.472838 0.365778 K\n0.706837 0.853418 0.547116 K\n0.146582 0.293163 0.547116 K\n0.853418 0.706837 0.047116 K\n0.293163 0.146582 0.047116 K\n0.853418 0.146582 0.047116 K\n0.333333 0.666667 0.249895 Mn\n0.666667 0.333333 0.749895 Mn\n0.609781 0.804890 0.149140 Se\n0.333333 0.666667 0.576701 Se\n0.666667 0.333333 0.076701 Se\n0.195109 0.804890 0.149140 Se\n0.390219 0.195109 0.649139 Se\n0.804890 0.609781 0.649139 Se\n0.195109 0.390219 0.149140 Se\n0.804890 0.195109 0.649139 Se\n",
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{
"id": "jvasp-1765",
"created_at": "2022-09-04T14:35:43.140730Z",
"updated_at": "2022-09-04T14:35:43.140764Z",
"structure_string": "Li1 Mg1 As1\n1.0\n3.783959 -0.000000 2.184670\n1.261320 3.567551 2.184670\n-0.000000 -0.000000 4.369339\nLi Mg As\n1 1 1\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.500000 0.500000 Mg\n0.250000 0.250000 0.250000 As\n",
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"formula_reduced": "LiMgAs",
"formula_anonymous": "ABC",
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"spacegroup": 216
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{
"id": "jvasp-42851",
"created_at": "2022-09-04T14:35:40.927583Z",
"updated_at": "2022-09-04T14:35:40.927610Z",
"structure_string": "Pr2 Hg1 Pb1\n1.0\n0.000000 3.895874 3.895874\n3.895874 -0.000000 3.895874\n3.895874 3.895874 0.000000\nPr Hg Pb\n2 1 1\ndirect\n0.000000 0.000000 0.000000 Pr\n0.499999 0.499999 0.499999 Pr\n0.250000 0.250000 0.250000 Hg\n0.749999 0.749999 0.749999 Pb\n",
"nsites": 4,
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"elements": [
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"chemical_system": "Hg-Pb-Pr",
"density": 9.682889702820791,
"density_atomic": 0.033823246297029715,
"volume": 118.26185945821739,
"volume_molar": 17.80473910491806,
"formula_full": "Pr2 Hg1 Pb1",
"formula_reduced": "Pr2HgPb",
"formula_anonymous": "ABC2",
"energy_above_hull": 0.3643037800000001,
"spacegroup": 225
},
{
"id": "jvasp-114579",
"created_at": "2022-09-04T14:38:41.731428Z",
"updated_at": "2022-09-04T14:38:41.731445Z",
"structure_string": "Ba1 Sn1 Te1\n1.0\n3.705658 -0.000000 -0.000000\n0.000000 3.705658 0.000000\n-0.000000 0.000000 9.387974\nBa Sn Te\n1 1 1\ndirect\n0.000000 0.000000 0.367294 Ba\n0.000000 0.000000 0.011471 Sn\n0.000000 0.000000 0.714780 Te\n",
"nsites": 3,
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"elements": [
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],
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"density": 4.9415937045738785,
"density_atomic": 0.023271196113480573,
"volume": 128.9147315578745,
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"formula_full": "Ba1 Sn1 Te1",
"formula_reduced": "BaSnTe",
"formula_anonymous": "ABC",
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"spacegroup": 99
},
{
"id": "jvasp-116256",
"created_at": "2022-09-04T14:38:47.993789Z",
"updated_at": "2022-09-04T14:38:47.993806Z",
"structure_string": "Li1 Au2\n1.0\n8.072913 0.000000 -0.421907\n0.000000 2.730364 0.000000\n1.678636 0.000000 2.358218\nLi Au\n1 2\ndirect\n0.081888 0.000000 0.074494 Li\n-0.230033 0.000000 0.042105 Au\n0.393816 0.000000 0.106590 Au\n",
"nsites": 3,
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"elements": [
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"chemical_system": "Au-Li",
"density": 12.346938349671776,
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"volume": 53.91354099992693,
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"formula_full": "Li1 Au2",
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"spacegroup": 65
},
{
"id": "jvasp-66672",
"created_at": "2022-09-04T14:35:42.569797Z",
"updated_at": "2022-09-04T14:35:42.569818Z",
"structure_string": "Ba4 In1 Rh1\n1.0\n-0.000000 4.855114 4.855114\n4.855114 0.000000 4.855114\n4.855114 4.855114 0.000000\nBa In Rh\n4 1 1\ndirect\n0.123351 0.625549 0.625549 Ba\n0.625549 0.625549 0.625549 Ba\n0.625549 0.123351 0.625549 Ba\n0.625549 0.625549 0.123351 Ba\n0.250000 0.250000 0.250000 In\n0.000000 0.000000 0.000000 Rh\n",
"nsites": 6,
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"volume": 228.8907757096765,
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"formula_full": "Ba4 In1 Rh1",
"formula_reduced": "Ba4InRh",
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"spacegroup": 216
},
{
"id": "jvasp-119593",
"created_at": "2022-09-04T14:38:51.782554Z",
"updated_at": "2022-09-04T14:38:51.782582Z",
"structure_string": "Li5 Mn1 F8\n1.0\n5.190090 -0.022207 0.000000\n-2.163225 4.717837 0.000000\n-0.000000 -0.000000 5.739152\nLi Mn F\n5 1 8\ndirect\n0.500000 -0.000000 0.236804 Li\n0.500000 -0.000000 0.763196 Li\n0.500000 0.500000 -0.000000 Li\n-0.000000 0.500000 0.763196 Li\n-0.000000 0.500000 0.236804 Li\n0.500000 0.500000 0.500000 Mn\n0.726580 0.273419 -0.000000 F\n0.740290 0.259709 0.500000 F\n0.269653 0.269654 0.736139 F\n0.730346 0.730347 0.736139 F\n0.269653 0.269654 0.263860 F\n0.730346 0.730347 0.263860 F\n0.259709 0.740291 0.500000 F\n0.273419 0.726581 -0.000000 F\n",
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"volume": 140.2531664231204,
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"formula_full": "Li5 Mn1 F8",
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"formula_anonymous": "AB5C8",
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"spacegroup": 65
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{
"id": "jvasp-35775",
"created_at": "2022-09-04T14:37:13.556635Z",
"updated_at": "2022-09-04T14:37:13.556667Z",
"structure_string": "Mg1 Ni1\n1.0\n2.973166 0.000000 0.000000\n0.000000 2.973166 -0.000000\n-0.000000 0.000000 3.145863\nMg Ni\n1 1\ndirect\n0.000000 0.000000 0.000000 Mg\n0.500001 0.500001 0.500000 Ni\n",
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},
{
"id": "jvasp-42008",
"created_at": "2022-09-04T14:37:38.384377Z",
"updated_at": "2022-09-04T14:37:38.384401Z",
"structure_string": "Pm2 Zn1 Sn1\n1.0\n-0.000000 3.747132 3.747132\n3.747132 0.000000 3.747132\n3.747132 3.747132 0.000000\nPm Zn Sn\n2 1 1\ndirect\n0.000000 0.000000 0.000000 Pm\n0.500000 0.500000 0.500000 Pm\n0.750000 0.750000 0.750000 Zn\n0.250000 0.250000 0.250000 Sn\n",
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},
{
"id": "jvasp-115227",
"created_at": "2022-09-04T14:38:45.419958Z",
"updated_at": "2022-09-04T14:38:45.419990Z",
"structure_string": "Mg2 O1\n1.0\n2.930582 0.000000 0.000000\n0.000000 3.524687 0.000000\n0.000000 0.000000 5.542121\nMg O\n2 1\ndirect\n-0.033331 0.000000 0.754071 Mg\n-0.033331 0.000000 0.245929 Mg\n0.466662 0.000000 0.000000 O\n",
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{
"id": "jvasp-22707",
"created_at": "2022-09-04T14:36:22.388878Z",
"updated_at": "2022-09-04T14:36:22.388907Z",
"structure_string": "Ca1 Cd3 O4\n1.0\n-0.000000 2.399129 2.399129\n-4.758094 2.371132 -2.371132\n-4.758094 -2.371132 2.371132\nCa Cd O\n1 3 4\ndirect\n0.000000 0.500000 0.500000 Ca\n0.500000 0.500000 0.000000 Cd\n0.500000 0.000000 0.500000 Cd\n0.000000 0.000000 0.000000 Cd\n0.000000 0.750415 0.750415 O\n0.500000 0.747155 0.252844 O\n0.500000 0.252844 0.747155 O\n0.000000 0.249584 0.249584 O\n",
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{
"id": "jvasp-15210",
"created_at": "2022-09-04T14:36:42.459456Z",
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"structure_string": "Tm1 Sn1 Au1\n1.0\n4.075567 -0.000000 2.353030\n1.358523 3.842481 2.353030\n-0.000000 0.000000 4.706060\nTm Sn Au\n1 1 1\ndirect\n0.500000 0.500000 0.500000 Tm\n0.000000 0.000000 0.000000 Sn\n0.250000 0.250000 0.250000 Au\n",
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