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"id": "jvasp-65201",
"created_at": "2022-09-04T14:36:05.829009Z",
"updated_at": "2022-09-04T14:36:05.829035Z",
"structure_string": "Ti1 Be1 Br4\n1.0\n-0.000000 4.386807 4.386807\n4.386807 0.000000 4.386807\n4.386807 4.386807 0.000000\nTi Be Br\n1 1 4\ndirect\n0.250000 0.250000 0.250000 Ti\n0.000000 0.000000 0.000000 Be\n0.125181 0.624940 0.624940 Br\n0.624940 0.624940 0.624940 Br\n0.624940 0.125181 0.624940 Br\n0.624940 0.624940 0.125181 Br\n",
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{
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"structure_string": "Ba4 Fe1 Se1\n1.0\n-0.000000 4.851459 4.851459\n4.851459 -0.000000 4.851459\n4.851459 4.851459 -0.000000\nBa Fe Se\n4 1 1\ndirect\n0.124871 0.625043 0.625043 Ba\n0.625043 0.625043 0.625043 Ba\n0.625043 0.124871 0.625043 Ba\n0.625043 0.625043 0.124871 Ba\n0.250000 0.250000 0.250000 Fe\n0.000000 0.000000 0.000000 Se\n",
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"formula_full": "Ba4 Fe1 Se1",
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{
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"created_at": "2022-09-04T14:36:08.220251Z",
"updated_at": "2022-09-04T14:36:08.220285Z",
"structure_string": "Ba4 Zr1 Si1\n1.0\n-0.000000 4.927965 4.927965\n4.927965 0.000000 4.927965\n4.927965 4.927965 0.000000\nBa Zr Si\n4 1 1\ndirect\n0.127391 0.624203 0.624203 Ba\n0.624203 0.624203 0.624203 Ba\n0.624203 0.127391 0.624203 Ba\n0.624203 0.624203 0.127391 Ba\n0.000000 0.000000 0.000000 Zr\n0.250000 0.250000 0.250000 Si\n",
"nsites": 6,
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"elements": [
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],
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"density": 4.638675551229826,
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"volume": 239.34967365158076,
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"formula_full": "Ba4 Zr1 Si1",
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"formula_anonymous": "ABC4",
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"spacegroup": 216
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{
"id": "jvasp-63987",
"created_at": "2022-09-04T14:36:05.796183Z",
"updated_at": "2022-09-04T14:36:05.796218Z",
"structure_string": "Ba4 Mn1 Pd1\n1.0\n-0.000000 4.786949 4.786949\n4.786949 0.000000 4.786949\n4.786949 4.786949 0.000000\nBa Mn Pd\n4 1 1\ndirect\n0.124685 0.625105 0.625105 Ba\n0.625105 0.625105 0.625105 Ba\n0.625105 0.124685 0.625105 Ba\n0.625105 0.625105 0.124685 Ba\n0.250000 0.250000 0.250000 Mn\n0.000000 0.000000 0.000000 Pd\n",
"nsites": 6,
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"elements": [
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"Mn",
"Pd"
],
"chemical_system": "Ba-Mn-Pd",
"density": 5.3790832518052065,
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"volume": 219.38473077779165,
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"formula_full": "Ba4 Mn1 Pd1",
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"formula_anonymous": "ABC4",
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"spacegroup": 216
},
{
"id": "jvasp-99611",
"created_at": "2022-09-04T14:36:08.222100Z",
"updated_at": "2022-09-04T14:36:08.222126Z",
"structure_string": "Zr1 Nb1 Co4\n1.0\n4.171247 -0.000000 2.408271\n1.390416 3.932689 2.408271\n-0.000000 -0.000000 4.816541\nZr Nb Co\n1 1 4\ndirect\n0.000000 0.000000 0.000000 Zr\n0.250000 0.250000 0.250000 Nb\n0.625152 0.625152 0.124544 Co\n0.625152 0.124545 0.625151 Co\n0.124545 0.625152 0.625151 Co\n0.625152 0.625152 0.625151 Co\n",
"nsites": 6,
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"elements": [
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"chemical_system": "Co-Nb-Zr",
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"density_atomic": 0.07593823138728692,
"volume": 79.01158468387085,
"volume_molar": 7.930314743948841,
"formula_full": "Zr1 Nb1 Co4",
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"formula_anonymous": "ABC4",
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"spacegroup": 216
},
{
"id": "jvasp-63976",
"created_at": "2022-09-04T14:36:02.200979Z",
"updated_at": "2022-09-04T14:36:02.201008Z",
"structure_string": "Ba4 Be1 P1\n1.0\n0.000000 4.872151 4.872151\n4.872151 0.000000 4.872151\n4.872151 4.872151 0.000000\nBa Be P\n4 1 1\ndirect\n0.121251 0.626250 0.626250 Ba\n0.626250 0.626250 0.626250 Ba\n0.626250 0.121251 0.626250 Ba\n0.626250 0.626250 0.121251 Ba\n0.250000 0.250000 0.250000 Be\n0.000000 0.000000 0.000000 P\n",
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"elements": [
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"volume": 231.30883152642966,
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"formula_full": "Ba4 Be1 P1",
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"formula_anonymous": "ABC4",
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"spacegroup": 216
},
{
"id": "jvasp-64276",
"created_at": "2022-09-04T14:36:01.538470Z",
"updated_at": "2022-09-04T14:36:01.538497Z",
"structure_string": "Ba4 Te1 Mo1\n1.0\n0.000000 4.982817 4.982817\n4.982817 -0.000000 4.982817\n4.982817 4.982817 0.000000\nBa Te Mo\n4 1 1\ndirect\n0.124701 0.625100 0.625100 Ba\n0.625100 0.625100 0.625100 Ba\n0.625100 0.124701 0.625100 Ba\n0.625100 0.625100 0.124701 Ba\n0.000000 0.000000 0.000000 Te\n0.250000 0.250000 0.250000 Mo\n",
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"elements": [
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],
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"density": 5.186667130434538,
"density_atomic": 0.024249145662952734,
"volume": 247.43139751791983,
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"formula_full": "Ba4 Te1 Mo1",
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"formula_anonymous": "ABC4",
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},
{
"id": "jvasp-64919",
"created_at": "2022-09-04T14:36:06.617405Z",
"updated_at": "2022-09-04T14:36:06.617430Z",
"structure_string": "Be1 Mo1 Br4\n1.0\n-0.000000 4.397033 4.397033\n4.397033 -0.000000 4.397033\n4.397033 4.397033 -0.000000\nBe Mo Br\n1 1 4\ndirect\n0.000000 0.000000 0.000000 Be\n0.250000 0.250000 0.250000 Mo\n0.624998 0.125006 0.624998 Br\n0.125006 0.624998 0.624998 Br\n0.624998 0.624998 0.624998 Br\n0.624998 0.624998 0.125006 Br\n",
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],
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"density": 4.146554432650399,
"density_atomic": 0.0352892216558783,
"volume": 170.02358562931212,
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"formula_full": "Be1 Mo1 Br4",
"formula_reduced": "BeMoBr4",
"formula_anonymous": "ABC4",
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"spacegroup": 216
},
{
"id": "jvasp-64550",
"created_at": "2022-09-04T14:36:01.681308Z",
"updated_at": "2022-09-04T14:36:01.681337Z",
"structure_string": "Ba4 Ca1 Pt1\n1.0\n-0.000000 5.017482 5.017482\n5.017482 -0.000000 5.017482\n5.017482 5.017482 0.000000\nBa Ca Pt\n4 1 1\ndirect\n0.118204 0.627266 0.627266 Ba\n0.627266 0.627266 0.627266 Ba\n0.627266 0.118204 0.627266 Ba\n0.627266 0.627266 0.118204 Ba\n0.250000 0.250000 0.250000 Ca\n0.000000 0.000000 0.000000 Pt\n",
"nsites": 6,
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],
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"density": 5.156297565167568,
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"volume": 252.63147929542905,
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"formula_full": "Ba4 Ca1 Pt1",
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"formula_anonymous": "ABC4",
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"spacegroup": 216
},
{
"id": "jvasp-28402",
"created_at": "2022-09-04T14:36:07.992105Z",
"updated_at": "2022-09-04T14:36:07.992135Z",
"structure_string": "Mo1 W1 Se4\n1.0\n3.326298 -0.000000 0.000000\n-1.663149 2.880660 -0.000121\n0.000000 -0.000944 21.939071\nMo W Se\n1 1 4\ndirect\n0.666719 0.333437 0.451211 Mo\n0.333281 0.666563 0.150657 W\n0.333409 0.666820 0.527421 Se\n0.666591 0.333181 0.074031 Se\n0.666640 0.333280 0.227375 Se\n0.333360 0.666722 0.374909 Se\n",
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"elements": [
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"density": 4.704862980817394,
"density_atomic": 0.028541701558161513,
"volume": 210.21872111490484,
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"formula_full": "Mo1 W1 Se4",
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"formula_anonymous": "ABC4",
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{
"id": "jvasp-66175",
"created_at": "2022-09-04T14:36:05.752960Z",
"updated_at": "2022-09-04T14:36:05.752974Z",
"structure_string": "Ba4 Tc1 Pb1\n1.0\n0.000000 4.928653 4.928653\n4.928653 0.000000 4.928653\n4.928653 4.928653 -0.000000\nBa Tc Pb\n4 1 1\ndirect\n0.125150 0.624950 0.624950 Ba\n0.624950 0.624950 0.624950 Ba\n0.624950 0.125150 0.624950 Ba\n0.624950 0.624950 0.125150 Ba\n0.000000 0.000000 0.000000 Tc\n0.250000 0.250000 0.250000 Pb\n",
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],
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"formula_full": "Ba4 Tc1 Pb1",
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"spacegroup": 216
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{
"id": "jvasp-93796",
"created_at": "2022-09-04T14:36:05.737812Z",
"updated_at": "2022-09-04T14:36:05.737844Z",
"structure_string": "Pr1 Cd1 Ni4\n1.0\n-3.580339 -3.580339 0.000000\n-3.580339 0.000000 -3.580339\n0.000000 -3.580339 -3.580339\nPr Cd Ni\n1 1 4\ndirect\n0.750000 0.750000 0.750000 Pr\n0.000000 0.000000 0.000000 Cd\n0.879324 0.373559 0.373559 Ni\n0.373559 0.879324 0.373559 Ni\n0.373559 0.373559 0.879324 Ni\n0.373559 0.373559 0.373559 Ni\n",
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],
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"formula_full": "Pr1 Cd1 Ni4",
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