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{
"id": "jvasp-112140",
"created_at": "2022-09-04T14:38:45.117419Z",
"updated_at": "2022-09-04T14:38:45.117445Z",
"structure_string": "Zn1 H20 C12 O4\n1.0\n3.983200 -0.246057 -0.122974\n-1.628679 4.459806 0.303924\n0.365134 1.535071 16.730411\nZn H C O\n1 20 12 4\ndirect\n0.750278 0.952725 0.153803 Zn\n0.172287 0.396382 0.470728 H\n0.042673 0.056819 0.360902 H\n0.259272 0.215904 0.968504 H\n0.137166 0.473058 0.800222 H\n0.507693 0.371868 0.826937 H\n0.415389 0.635224 0.649395 H\n-0.218449 0.534965 0.680854 H\n0.717872 0.841509 0.503423 H\n0.075385 0.729527 0.534438 H\n-0.081297 0.361042 0.963489 H\n0.397253 -0.054620 0.394216 H\n0.344620 0.873463 0.894636 H\n0.725268 0.785494 0.916995 H\n0.577991 0.016669 0.747800 H\n-0.051921 -0.078089 0.778134 H\n0.865647 0.192073 0.609418 H\n0.226088 0.084224 0.639743 H\n0.493034 0.613155 0.327499 H\n0.843558 0.513015 0.367929 H\n0.527923 0.284014 0.502174 H\n0.309820 0.518701 0.052564 C\n0.215349 0.429790 0.969200 C\n0.437043 0.682229 0.900814 C\n0.420749 0.566628 0.819850 C\n0.669608 0.824898 0.755673 C\n0.690088 0.727258 0.673647 C\n0.306660 0.136887 0.389953 C\n-0.012301 -0.076761 0.530172 C\n0.259862 0.202522 0.474595 C\n0.583408 0.421852 0.337273 C\n0.685036 0.367489 0.255967 C\n-0.046705 -0.002026 0.614347 C\n0.213932 0.308859 0.113673 O\n0.859625 0.595984 0.202348 O\n0.603484 0.084829 0.247125 O\n0.498762 0.806418 0.056915 O\n",
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{
"id": "jvasp-117051",
"created_at": "2022-09-04T14:38:45.116149Z",
"updated_at": "2022-09-04T14:38:45.116185Z",
"structure_string": "Mg2 In2 Mo2 S8\n1.0\n6.524223 0.000107 3.768713\n2.135390 6.163576 3.835822\n-0.019928 0.041696 7.567234\nMg In Mo S\n2 2 2 8\ndirect\n0.874057 0.875949 0.875945 Mg\n0.125941 0.124056 0.124050 Mg\n0.499994 0.500007 0.499999 In\n0.000001 0.499994 0.500000 In\n0.500000 0.500001 0.000001 Mo\n0.500005 -0.000001 0.499999 Mo\n0.728852 0.746885 0.746885 S\n0.267835 0.238345 0.725899 S\n0.267886 0.725880 0.238349 S\n0.722597 0.253155 0.253126 S\n0.732104 0.274123 0.761651 S\n0.277402 0.746851 0.746875 S\n0.271156 0.253108 0.253114 S\n0.732168 0.761655 0.274098 S\n",
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"S"
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"density": 3.9684926276109347,
"density_atomic": 0.04604491004348187,
"volume": 304.0509795062971,
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"formula_full": "Mg2 In2 Mo2 S8",
"formula_reduced": "MgInMoS4",
"formula_anonymous": "ABCD4",
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"spacegroup": 74
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{
"id": "jvasp-115185",
"created_at": "2022-09-04T14:38:45.114001Z",
"updated_at": "2022-09-04T14:38:45.114028Z",
"structure_string": "Li3 B1\n1.0\n5.336115 -0.477398 1.027270\n-0.417462 -3.754015 0.446342\n-0.471421 -0.171432 -2.138068\nLi B\n3 1\ndirect\n0.859864 0.027183 -0.299221 Li\n0.151700 0.527552 0.004995 Li\n0.443827 0.027908 0.312327 Li\n0.651958 0.527567 0.006390 B\n",
"nsites": 4,
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"elements": [
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],
"chemical_system": "B-Li",
"density": 1.2501107854964453,
"density_atomic": 0.09519305959986592,
"volume": 42.019870112522725,
"volume_molar": 6.326239313363223,
"formula_full": "Li3 B1",
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},
{
"id": "jvasp-118497",
"created_at": "2022-09-04T14:38:45.112508Z",
"updated_at": "2022-09-04T14:38:45.112524Z",
"structure_string": "Si1 H1 O2\n1.0\n1.358175 0.784143 5.941672\n-1.358175 0.784143 5.941672\n-0.000000 -1.568286 5.941672\nSi H O\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Si\n0.499998 0.499998 0.500004 H\n0.282761 0.282761 0.282765 O\n0.717235 0.717235 0.717244 O\n",
"nsites": 4,
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"elements": [
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],
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"volume": 37.967405968350654,
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"formula_full": "Si1 H1 O2",
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{
"id": "jvasp-102780",
"created_at": "2022-09-04T14:38:45.107316Z",
"updated_at": "2022-09-04T14:38:45.107344Z",
"structure_string": "Ce1 U2 O6\n1.0\n3.741107 0.000318 -7.778854\n-0.194140 3.736066 -7.778854\n-0.000302 -0.000318 8.631712\nCe U O\n1 2 6\ndirect\n0.000000 0.000000 0.000000 Ce\n0.333982 0.333982 0.000001 U\n0.666019 0.666019 0.000002 U\n0.411810 0.911810 0.500002 O\n0.750001 0.250000 0.500001 O\n0.088192 0.588192 0.500001 O\n0.250000 0.750001 0.500001 O\n0.588192 0.088191 0.500001 O\n0.911810 0.411810 0.500002 O\n",
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"formula_full": "Ce1 U2 O6",
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"spacegroup": 139
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{
"id": "jvasp-120533",
"created_at": "2022-09-04T14:38:45.101979Z",
"updated_at": "2022-09-04T14:38:45.102006Z",
"structure_string": "Dy4 Cd1 S7\n1.0\n6.402156 -0.007401 1.665971\n5.262708 3.645760 1.665971\n0.048754 0.015207 11.586641\nDy Cd S\n4 1 7\ndirect\n0.700558 0.700558 0.190856 Dy\n0.314893 0.314895 0.790993 Dy\n0.006576 0.006576 0.002489 Dy\n0.110720 0.110721 0.571620 Dy\n0.882434 0.882435 0.419370 Cd\n0.735243 0.735244 0.646077 S\n0.254235 0.254236 0.349027 S\n0.345890 0.345890 0.047200 S\n0.666116 0.666118 0.945378 S\n0.040896 0.040896 0.219840 S\n0.964900 0.964902 0.788257 S\n0.477535 0.477536 0.528893 S\n",
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"volume": 270.56629720389606,
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"formula_full": "Dy4 Cd1 S7",
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"formula_anonymous": "AB4C7",
"energy_above_hull": 1.5649188125000002,
"spacegroup": 8
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{
"id": "jvasp-115462",
"created_at": "2022-09-04T14:38:45.101681Z",
"updated_at": "2022-09-04T14:38:45.101700Z",
"structure_string": "Be1 B1 O1\n1.0\n3.438038 -0.000000 -0.000000\n-1.719019 2.977428 0.000000\n0.000000 0.000000 2.640087\nBe B O\n1 1 1\ndirect\n0.333333 0.666667 0.000000 Be\n0.000000 0.000000 0.000000 B\n0.666666 0.333333 0.000000 O\n",
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"formula_full": "Be1 B1 O1",
"formula_reduced": "BeBO",
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},
{
"id": "jvasp-115452",
"created_at": "2022-09-04T14:38:45.099193Z",
"updated_at": "2022-09-04T14:38:45.099218Z",
"structure_string": "Mg1 Au1 O1\n1.0\n3.020678 -0.000000 -0.000000\n0.000000 3.020678 0.000000\n0.000000 0.000000 6.358485\nMg Au O\n1 1 1\ndirect\n0.000000 0.000000 0.707645 Mg\n0.000000 0.000000 0.313527 Au\n0.000000 0.000000 -0.008323 O\n",
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"formula_full": "Mg1 Au1 O1",
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},
{
"id": "jvasp-117049",
"created_at": "2022-09-04T14:38:45.097851Z",
"updated_at": "2022-09-04T14:38:45.097883Z",
"structure_string": "Ba4 Sn4 N8\n1.0\n7.177428 -0.016050 0.000000\n11.681747 5.572048 0.000000\n-0.000000 -0.000000 7.945498\nBa Sn N\n4 4 8\ndirect\n-0.000000 0.178900 0.581787 Ba\n-0.000000 0.821101 0.418214 Ba\n-0.000000 0.321100 0.081787 Ba\n-0.000000 0.678900 0.918214 Ba\n-0.000000 0.437300 0.653218 Sn\n-0.000000 0.562700 0.346782 Sn\n-0.000000 0.062700 0.153218 Sn\n-0.000000 0.937300 0.846782 Sn\n-0.000000 0.098604 0.890462 N\n-0.000000 0.901396 0.109538 N\n-0.000000 0.401396 0.390462 N\n-0.000000 0.598604 0.609538 N\n0.500000 0.598731 0.750000 N\n0.500000 0.901270 0.250000 N\n0.500000 0.401269 0.250000 N\n0.500000 0.098731 0.750000 N\n",
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],
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"density": 5.909740468176795,
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"formula_full": "Ba4 Sn4 N8",
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{
"id": "jvasp-116761",
"created_at": "2022-09-04T14:38:45.097102Z",
"updated_at": "2022-09-04T14:38:45.097134Z",
"structure_string": "Ca4 Cr8 O16\n1.0\n5.163166 0.003133 -2.981200\n1.710079 11.067089 -2.981206\n0.000045 0.000015 5.962399\nCa Cr O\n4 8 16\ndirect\n0.991860 0.025353 0.008600 Ca\n0.491796 0.525354 0.508569 Ca\n0.318265 0.045459 0.681855 Ca\n0.818244 0.545458 0.181844 Ca\n0.060055 0.800149 0.430104 Cr\n0.069835 0.300159 0.930085 Cr\n0.559991 0.300157 0.930077 Cr\n0.069837 0.300160 0.439918 Cr\n0.569901 0.800160 0.939948 Cr\n0.075260 0.774205 0.924729 Cr\n0.575210 0.274207 0.424706 Cr\n0.569900 0.800159 0.430119 Cr\n0.429271 0.198251 0.057039 O\n0.201113 0.893212 0.798962 O\n0.701062 0.393214 0.298943 O\n0.201114 0.893212 0.295357 O\n0.701062 0.393215 0.795329 O\n0.929339 0.698244 0.557063 O\n0.929340 0.698246 0.070522 O\n0.703965 0.888303 0.296135 O\n0.442887 0.698246 0.070567 O\n0.942836 0.198245 0.570543 O\n0.427664 0.716794 0.572233 O\n0.927582 0.216795 0.072193 O\n0.204691 0.393243 0.298964 O\n0.203900 0.388307 0.796106 O\n0.429272 0.198253 0.570485 O\n0.704753 0.893241 0.798994 O\n",
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{
"id": "jvasp-112180",
"created_at": "2022-09-04T14:38:45.095455Z",
"updated_at": "2022-09-04T14:38:45.095490Z",
"structure_string": "Cd1 H10 C7 O4\n1.0\n3.944380 -0.161970 -0.412784\n-1.323377 4.344031 -0.436040\n0.200221 -0.030658 10.622988\nCd H C O\n1 10 7 4\ndirect\n0.644262 0.597690 0.173070 Cd\n0.719478 0.510911 0.629963 H\n0.514446 0.430599 0.849310 H\n0.143745 0.512868 0.778971 H\n0.001445 0.994295 0.625595 H\n0.415510 0.976448 0.691040 H\n0.420430 0.947830 0.993929 H\n0.849045 0.872968 0.838402 H\n0.781528 0.339975 0.424920 H\n0.626134 0.980636 0.487402 H\n0.309304 0.502254 0.549653 H\n0.254907 0.054505 0.350337 C\n0.552624 0.179522 0.460264 C\n0.462919 0.352339 0.578913 C\n0.270280 0.139245 0.670927 C\n0.242546 0.318527 0.797709 C\n0.000411 0.113020 0.878400 C\n0.923868 0.226548 0.990876 C\n0.077797 0.510834 0.054233 O\n0.013596 0.790664 0.354669 O\n0.246670 0.201872 0.255633 O\n0.645443 0.042785 0.053125 O\n",
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],
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},
{
"id": "jvasp-120187",
"created_at": "2022-09-04T14:38:45.094400Z",
"updated_at": "2022-09-04T14:38:45.094427Z",
"structure_string": "Zn1 Sn1 F1\n1.0\n4.694330 -0.000000 0.000000\n-2.347165 4.065409 -0.000000\n0.000000 0.000000 3.089961\nZn Sn F\n1 1 1\ndirect\n0.666667 0.333334 0.000000 Zn\n0.333334 0.666667 0.000000 Sn\n0.000000 0.000000 0.000000 F\n",
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],
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"volume": 58.96996343121149,
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"formula_full": "Zn1 Sn1 F1",
"formula_reduced": "ZnSnF",
"formula_anonymous": "ABC",
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}
]
}