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{
"id": "jvasp-5311",
"created_at": "2022-09-04T14:37:10.096590Z",
"updated_at": "2022-09-04T14:37:10.096610Z",
"structure_string": "Hg2 P2 S6\n1.0\n6.348621 -0.007945 0.072711\n-3.085686 5.497432 -0.058377\n-2.092786 -1.989243 6.581709\nHg P S\n2 2 6\ndirect\n0.115163 0.743706 0.333294 Hg\n0.884835 0.256293 0.666706 Hg\n0.546327 0.563992 0.670387 P\n0.453671 0.436007 0.329612 P\n0.505769 0.140890 0.280743 S\n0.494229 0.859109 0.719256 S\n0.076335 0.326181 0.185709 S\n0.923663 0.673818 0.814290 S\n0.293513 0.253689 0.738421 S\n0.706484 0.746310 0.261578 S\n",
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{
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{
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"structure_string": "Yb2 Sn4 Pd2\n1.0\n4.451780 -0.000000 -0.000000\n-2.225890 5.532191 0.000000\n-0.000000 0.000000 7.473671\nYb Sn Pd\n2 4 2\ndirect\n0.573327 0.146655 0.250000 Yb\n0.426672 0.853345 0.750000 Yb\n0.138274 0.276547 0.542190 Sn\n0.861726 0.723453 0.457808 Sn\n0.138274 0.276547 0.957809 Sn\n0.861726 0.723453 0.042191 Sn\n0.698494 0.396987 0.750000 Pd\n0.301506 0.603013 0.250000 Pd\n",
"nsites": 8,
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"density": 9.326184128449713,
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"volume": 184.0622962023553,
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"formula_full": "Yb2 Sn4 Pd2",
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{
"id": "jvasp-114063",
"created_at": "2022-09-04T14:38:49.802462Z",
"updated_at": "2022-09-04T14:38:49.802495Z",
"structure_string": "Al1 Cl2\n1.0\n4.846571 0.000000 0.000000\n-2.423285 4.197253 -0.000000\n0.000000 0.000000 3.392874\nAl Cl\n1 2\ndirect\n0.000000 0.000000 0.000000 Al\n0.333332 0.666666 0.000000 Cl\n0.666666 0.333333 0.000000 Cl\n",
"nsites": 3,
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"elements": [
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"volume": 69.0188087556196,
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},
{
"id": "jvasp-112868",
"created_at": "2022-09-04T14:38:44.377890Z",
"updated_at": "2022-09-04T14:38:44.377914Z",
"structure_string": "Pr2 In8 Ni2\n1.0\n8.781204 -0.027907 0.000000\n-7.620688 4.362963 0.000000\n-0.000000 -0.000000 7.246052\nPr In Ni\n2 8 2\ndirect\n0.882932 0.117067 0.750000 Pr\n0.117067 0.882932 0.250000 Pr\n0.499999 0.499999 -0.000000 In\n0.499999 0.499999 0.500000 In\n0.074658 0.925340 0.750000 In\n0.925340 0.074659 0.250000 In\n0.688395 0.311603 0.953737 In\n0.311603 0.688395 0.046262 In\n0.688395 0.311603 0.546262 In\n0.311603 0.688395 0.453737 In\n0.225025 0.774974 0.750000 Ni\n0.774974 0.225025 0.250000 Ni\n",
"nsites": 12,
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{
"id": "jvasp-121236",
"created_at": "2022-09-04T14:38:53.493784Z",
"updated_at": "2022-09-04T14:38:53.493811Z",
"structure_string": "Al3 P1\n1.0\n5.937286 -0.301377 0.118893\n-1.791369 -3.816893 0.563183\n-2.530767 3.012661 -4.458913\nAl P\n3 1\ndirect\n0.040399 0.193997 -0.003426 Al\n0.481360 0.194213 0.437444 Al\n0.409675 0.782848 0.656806 Al\n0.082802 0.577257 0.778397 P\n",
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"spacegroup": 8
},
{
"id": "jvasp-99723",
"created_at": "2022-09-04T14:36:30.956294Z",
"updated_at": "2022-09-04T14:36:30.956318Z",
"structure_string": "Rb2 Ta1 Hg1 F6\n1.0\n5.956313 -0.000000 3.438879\n1.985438 5.615666 3.438879\n-0.000000 -0.000000 6.877758\nRb Ta Hg F\n2 1 1 6\ndirect\n0.750000 0.750001 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 Ta\n0.500000 0.500000 0.500000 Hg\n0.794979 0.205021 0.205021 F\n0.205020 0.205021 0.794980 F\n0.205020 0.794980 0.794980 F\n0.205020 0.794980 0.205020 F\n0.794979 0.205021 0.794980 F\n0.794979 0.794980 0.205021 F\n",
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"density": 4.81060895379201,
"density_atomic": 0.04346846739311471,
"volume": 230.05181916268742,
"volume_molar": 13.85404437091769,
"formula_full": "Rb2 Ta1 Hg1 F6",
"formula_reduced": "Rb2TaHgF6",
"formula_anonymous": "ABC2D6",
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"spacegroup": 225
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{
"id": "jvasp-103727",
"created_at": "2022-09-04T14:36:39.959253Z",
"updated_at": "2022-09-04T14:36:39.959271Z",
"structure_string": "Ba1 Bi1 Br1 O2\n1.0\n3.908774 -0.048238 -6.295776\n-0.358782 3.892572 -6.295776\n0.044544 0.048238 7.410353\nBa Bi Br O\n1 1 1 2\ndirect\n0.857764 0.857764 -0.000002 Ba\n0.168485 0.168485 -0.000000 Bi\n0.494895 0.494895 -0.000001 Br\n0.739427 0.239428 0.499998 O\n0.239427 0.739428 0.499999 O\n",
"nsites": 5,
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"elements": [
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"Br",
"O"
],
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"density": 6.61499923511802,
"density_atomic": 0.0434696308975004,
"volume": 115.0228308077838,
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"formula_full": "Ba1 Bi1 Br1 O2",
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"formula_anonymous": "ABCD2",
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"spacegroup": 107
},
{
"id": "jvasp-91863",
"created_at": "2022-09-04T14:36:15.771500Z",
"updated_at": "2022-09-04T14:36:15.771530Z",
"structure_string": "Co1 Cu2 Sn1 Se4\n1.0\n5.723927 -0.000000 0.000000\n-0.000000 5.723927 0.000000\n-2.861964 -2.861964 5.616807\nCo Cu Sn Se\n1 2 1 4\ndirect\n0.000000 0.000000 0.000000 Co\n0.750001 0.250001 0.500000 Cu\n0.250001 0.750001 0.500000 Cu\n0.500000 0.500000 -0.000000 Sn\n0.906469 0.906469 0.264490 Se\n0.358022 0.358022 0.264490 Se\n0.093532 0.641980 0.735511 Se\n0.641980 0.093532 0.735511 Se\n",
"nsites": 8,
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"volume": 184.0253591478868,
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"formula_full": "Co1 Cu2 Sn1 Se4",
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{
"id": "jvasp-23337",
"created_at": "2022-09-04T14:37:54.135219Z",
"updated_at": "2022-09-04T14:37:54.135245Z",
"structure_string": "Na1 Fe4 Sb12\n1.0\n7.522643 0.000000 -2.659656\n-3.761321 6.514800 -2.659656\n0.000000 0.000000 7.978968\nNa Fe Sb\n1 4 12\ndirect\n0.000000 0.000000 0.000000 Na\n0.500000 0.500000 0.500000 Fe\n0.000000 0.500000 -0.000000 Fe\n-0.000000 -0.000000 0.500000 Fe\n0.500000 -0.000000 -0.000000 Fe\n0.171671 0.333018 0.838653 Sb\n0.333017 0.161347 0.494364 Sb\n0.161347 0.494364 0.333017 Sb\n0.838653 0.505636 0.666982 Sb\n0.666982 0.161347 0.828329 Sb\n0.666982 0.838654 0.505635 Sb\n0.828329 0.666983 0.161346 Sb\n0.161347 0.828329 0.666982 Sb\n0.333018 0.838654 0.171670 Sb\n0.494364 0.333018 0.161346 Sb\n0.838653 0.171671 0.333017 Sb\n0.505636 0.666983 0.838653 Sb\n",
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],
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"formula_full": "Na1 Fe4 Sb12",
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{
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"created_at": "2022-09-04T14:37:39.142748Z",
"updated_at": "2022-09-04T14:37:39.142773Z",
"structure_string": "Sm4 Sn4 Pd4\n1.0\n4.685201 0.000000 0.000000\n0.000000 7.368423 0.000000\n0.000000 0.000000 7.995139\nSm Sn Pd\n4 4 4\ndirect\n0.750000 0.510414 0.796063 Sm\n0.750000 0.010414 0.703937 Sm\n0.250000 0.989585 0.296063 Sm\n0.250000 0.489585 0.203937 Sm\n0.750000 0.191881 0.087769 Sn\n0.750000 0.691880 0.412231 Sn\n0.250000 0.808119 0.912231 Sn\n0.250000 0.308119 0.587769 Sn\n0.750000 0.795964 0.083693 Pd\n0.250000 0.204036 0.916307 Pd\n0.750000 0.295964 0.416307 Pd\n0.250000 0.704036 0.583693 Pd\n",
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{
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"created_at": "2022-09-04T14:35:51.410436Z",
"updated_at": "2022-09-04T14:35:51.410471Z",
"structure_string": "Ce1 Mg6 Cu1\n1.0\n6.890046 -0.405215 0.000000\n-3.795949 5.764347 0.000000\n0.000000 0.000000 4.819581\nCe Mg Cu\n1 6 1\ndirect\n0.297850 0.202151 0.750000 Ce\n0.190738 0.817263 0.250000 Mg\n0.682738 0.309263 0.250000 Mg\n0.697217 0.802785 0.250000 Mg\n0.323914 0.680433 0.750000 Mg\n0.819569 0.176087 0.750000 Mg\n0.853057 0.646946 0.750000 Mg\n0.134923 0.365078 0.250000 Cu\n",
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}
]
}