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"results": [
{
"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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{
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"updated_at": "2022-09-04T14:38:45.417938Z",
"structure_string": "Ca4 Cd4 Pt4\n1.0\n4.272239 -0.000000 0.000000\n0.000000 7.265380 0.000000\n-0.000000 -0.000000 8.647892\nCa Cd Pt\n4 4 4\ndirect\n0.250000 0.037821 0.322498 Ca\n0.250000 0.537821 0.177502 Ca\n0.750000 0.962179 0.677502 Ca\n0.750000 0.462179 0.822498 Ca\n0.250000 0.141621 0.936559 Cd\n0.250000 0.641621 0.563441 Cd\n0.750000 0.858379 0.063441 Cd\n0.750000 0.358379 0.436559 Cd\n0.250000 0.252993 0.629096 Pt\n0.250000 0.752993 0.870904 Pt\n0.750000 0.747007 0.370904 Pt\n0.750000 0.247007 0.129096 Pt\n",
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"density": 8.600644357434703,
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"formula_anonymous": "ABC",
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"spacegroup": 62
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{
"id": "jvasp-113207",
"created_at": "2022-09-04T14:38:45.354443Z",
"updated_at": "2022-09-04T14:38:45.354467Z",
"structure_string": "Li3 Cr2 Co1 O6\n1.0\n6.299404 -0.003175 1.467718\n5.630668 2.824548 1.467718\n0.023790 0.005626 5.784020\nLi Cr Co O\n3 2 1 6\ndirect\n0.162605 0.162607 0.168480 Li\n0.499998 0.500002 0.500000 Li\n0.837391 0.837397 0.831520 Li\n0.164997 0.165000 0.673178 Cr\n0.834999 0.835004 0.326823 Cr\n0.499999 0.500001 0.000000 Co\n0.659704 0.659709 0.908867 O\n0.995898 0.995903 0.229726 O\n0.329110 0.329113 0.568086 O\n0.004098 0.004100 0.770275 O\n0.340293 0.340295 0.091134 O\n0.670886 0.670890 0.431914 O\n",
"nsites": 12,
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"elements": [
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],
"chemical_system": "Co-Cr-Li-O",
"density": 4.513739706819436,
"density_atomic": 0.11660217325378193,
"volume": 102.91403380520428,
"volume_molar": 5.164689981286155,
"formula_full": "Li3 Cr2 Co1 O6",
"formula_reduced": "Li3Cr2CoO6",
"formula_anonymous": "AB2C3D6",
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"spacegroup": 12
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{
"id": "jvasp-48125",
"created_at": "2022-09-04T14:36:18.416418Z",
"updated_at": "2022-09-04T14:36:18.416450Z",
"structure_string": "Li1 V3 O8\n1.0\n6.435933 -0.323700 -0.248777\n1.073536 3.249914 -0.000000\n-2.094908 0.692006 6.921211\nLi V O\n1 3 8\ndirect\n0.374088 0.312956 0.277703 Li\n0.201300 0.399350 0.755983 V\n0.607995 0.696002 0.671986 V\n0.811688 0.594155 0.225723 V\n0.092344 0.453828 0.338358 O\n0.266944 0.366528 0.991960 O\n0.248755 0.875623 0.691386 O\n0.534440 0.232781 0.724585 O\n0.482460 0.758770 0.430115 O\n0.717043 0.141478 0.270778 O\n0.894623 0.552688 0.667882 O\n0.762363 0.618819 0.983863 O\n",
"nsites": 12,
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"elements": [
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"O"
],
"chemical_system": "Li-O-V",
"density": 3.2888056664591803,
"density_atomic": 0.08259217049116382,
"volume": 145.2922223576123,
"volume_molar": 7.29141845308967,
"formula_full": "Li1 V3 O8",
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"formula_anonymous": "AB3C8",
"energy_above_hull": 3.1615850500000007,
"spacegroup": 8
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{
"id": "jvasp-28835",
"created_at": "2022-09-04T14:36:39.659940Z",
"updated_at": "2022-09-04T14:36:39.659953Z",
"structure_string": "Mo2 W2 Se8\n1.0\n3.327630 0.000000 -0.000003\n-1.663814 2.881832 -0.000022\n-0.000028 -0.000286 35.197480\nMo W Se\n2 2 8\ndirect\n0.333322 0.666642 0.469252 Mo\n0.666678 0.333356 0.282206 Mo\n0.333310 0.666619 0.094746 W\n0.666690 0.333379 0.656712 W\n0.333335 0.666667 0.329750 Se\n0.333370 0.666738 0.704459 Se\n0.666630 0.333260 0.046999 Se\n0.666665 0.333331 0.421708 Se\n0.666666 0.333329 0.142552 Se\n0.666648 0.333294 0.516793 Se\n0.333352 0.666704 0.234665 Se\n0.333334 0.666669 0.608907 Se\n",
"nsites": 12,
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"density": 5.860478865853008,
"density_atomic": 0.03555215942718682,
"volume": 337.5322397666672,
"volume_molar": 16.938888824274496,
"formula_full": "Mo2 W2 Se8",
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"formula_anonymous": "ABC4",
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"spacegroup": 164
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{
"id": "jvasp-32829",
"created_at": "2022-09-04T14:36:37.572015Z",
"updated_at": "2022-09-04T14:36:37.572044Z",
"structure_string": "Pb4 I4 Br4\n1.0\n4.454967 0.000000 0.000000\n-0.000000 8.731626 0.000000\n0.000000 0.000000 10.567566\nPb I Br\n4 4 4\ndirect\n0.750000 0.163592 0.844643 Pb\n0.250000 0.836409 0.155357 Pb\n0.250000 0.336408 0.344643 Pb\n0.750000 0.663592 0.655357 Pb\n0.250000 0.997998 0.670126 I\n0.750000 0.502003 0.170126 I\n0.750000 0.002002 0.329874 I\n0.250000 0.497998 0.829875 I\n0.750000 0.341652 0.553474 Br\n0.250000 0.658348 0.446526 Br\n0.750000 0.841652 0.946526 Br\n0.250000 0.158348 0.053475 Br\n",
"nsites": 12,
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"elements": [
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"I",
"Br"
],
"chemical_system": "Br-I-Pb",
"density": 6.689655131398063,
"density_atomic": 0.029192188882795633,
"volume": 411.06886668139435,
"volume_molar": 20.629288143408594,
"formula_full": "Pb4 I4 Br4",
"formula_reduced": "PbIBr",
"formula_anonymous": "ABC",
"energy_above_hull": 0.0,
"spacegroup": 62
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{
"id": "jvasp-85410",
"created_at": "2022-09-04T14:36:13.300392Z",
"updated_at": "2022-09-04T14:36:13.300410Z",
"structure_string": "Cr2 W2 O8\n1.0\n4.718705 -0.019311 0.101796\n0.049786 4.873910 2.498022\n-0.033833 0.135251 5.475231\nCr W O\n2 2 8\ndirect\n0.502407 0.256701 0.256701 Cr\n0.497595 0.743299 0.743299 Cr\n0.000001 0.769953 0.230046 W\n0.000001 0.230046 0.769953 W\n0.203938 0.600847 0.600847 O\n0.796065 0.399153 0.399153 O\n0.776899 0.883556 0.883556 O\n0.223104 0.116444 0.116444 O\n0.701854 0.391665 0.902886 O\n0.298149 0.097114 0.608335 O\n0.298149 0.608335 0.097114 O\n0.701854 0.902886 0.391665 O\n",
"nsites": 12,
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"elements": [
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"chemical_system": "Cr-O-W",
"density": 8.007652365984143,
"density_atomic": 0.09649991256173364,
"volume": 124.35244428147301,
"volume_molar": 6.240566027609063,
"formula_full": "Cr2 W2 O8",
"formula_reduced": "CrWO4",
"formula_anonymous": "ABC4",
"energy_above_hull": 3.7800719000000007,
"spacegroup": 12
},
{
"id": "jvasp-42671",
"created_at": "2022-09-04T14:36:18.532184Z",
"updated_at": "2022-09-04T14:36:18.532209Z",
"structure_string": "Sr2 Ca2 I8\n1.0\n-0.000004 7.858602 0.000000\n3.929304 -3.929300 8.113796\n7.858602 0.000004 -0.000000\nSr Ca I\n2 2 8\ndirect\n0.625000 0.750000 0.125000 Sr\n0.374999 0.250000 0.875000 Sr\n0.875000 0.250000 0.375000 Ca\n0.125000 0.750000 0.624999 Ca\n0.571199 0.055874 0.212796 I\n0.231331 0.444126 0.071199 I\n0.712796 0.444126 0.484675 I\n0.015325 0.944126 0.268668 I\n0.984674 0.055874 0.731331 I\n0.287204 0.555874 0.515324 I\n0.768669 0.555874 0.928801 I\n0.428801 0.944126 0.787203 I\n",
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"density": 4.210698356586848,
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"volume": 501.0887738947435,
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"formula_full": "Sr2 Ca2 I8",
"formula_reduced": "SrCaI4",
"formula_anonymous": "ABC4",
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"spacegroup": 88
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{
"id": "jvasp-104096",
"created_at": "2022-09-04T14:36:39.978131Z",
"updated_at": "2022-09-04T14:36:39.978160Z",
"structure_string": "H2 C4 F6\n1.0\n4.633737 0.000000 -0.814094\n0.000000 2.603950 0.000000\n0.015169 0.000000 8.969482\nH C F\n2 4 6\ndirect\n0.354264 0.000000 0.063481 H\n0.374886 0.500000 0.654144 H\n0.980258 0.500000 0.009552 C\n0.146268 0.000000 0.985669 C\n0.404498 0.000000 0.464875 C\n0.486919 0.500000 0.556245 C\n0.920925 0.500000 0.154201 F\n0.718354 0.500000 0.912442 F\n0.194625 0.000000 0.836432 F\n0.110894 0.000000 0.419712 F\n0.528560 0.000000 0.335439 F\n0.783552 0.500000 0.607790 F\n",
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"formula_full": "H2 C4 F6",
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{
"id": "jvasp-86497",
"created_at": "2022-09-04T14:36:18.390031Z",
"updated_at": "2022-09-04T14:36:18.390058Z",
"structure_string": "Sc4 Ni4 Sn4\n1.0\n4.385981 -0.000000 0.000000\n0.000000 6.662709 0.000000\n0.000000 0.000000 7.480362\nSc Ni Sn\n4 4 4\ndirect\n0.750000 0.989047 0.289102 Sc\n0.250000 0.010953 0.710898 Sc\n0.750000 0.489047 0.210898 Sc\n0.250000 0.510953 0.789102 Sc\n0.750000 0.706094 0.580199 Ni\n0.250000 0.293906 0.419800 Ni\n0.750000 0.206094 0.919800 Ni\n0.250000 0.793907 0.080200 Ni\n0.750000 0.797832 0.910855 Sn\n0.250000 0.202169 0.089145 Sn\n0.750000 0.297832 0.589144 Sn\n0.250000 0.702169 0.410855 Sn\n",
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{
"id": "jvasp-43484",
"created_at": "2022-09-04T14:36:32.541069Z",
"updated_at": "2022-09-04T14:36:32.541101Z",
"structure_string": "Li2 Fe2 F8\n1.0\n2.846924 4.302404 -0.000000\n-2.846924 4.302404 -0.000000\n0.000000 -0.000000 6.047935\nLi Fe F\n2 2 8\ndirect\n0.000000 0.000000 0.000000 Li\n0.000000 0.000000 0.500000 Li\n0.646340 0.646340 0.749999 Fe\n0.353660 0.353660 0.250000 Fe\n0.256425 0.766758 0.749999 F\n0.233241 0.743574 0.250000 F\n0.770615 0.770615 0.506778 F\n0.229384 0.229384 0.006778 F\n0.229384 0.229384 0.493221 F\n0.770615 0.770615 0.993221 F\n0.743574 0.233241 0.250000 F\n0.766758 0.256425 0.749999 F\n",
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"formula_full": "Li2 Fe2 F8",
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{
"id": "jvasp-86076",
"created_at": "2022-09-04T14:36:20.417568Z",
"updated_at": "2022-09-04T14:36:20.417597Z",
"structure_string": "Rb3 Mn2 Cl7\n1.0\n4.717214 0.000000 -0.894776\n-0.169724 4.714160 -0.894776\n0.549961 0.570118 15.781212\nRb Mn Cl\n3 2 7\ndirect\n0.187504 0.187504 0.375009 Rb\n0.812496 0.812496 0.624990 Rb\n0.500000 0.500000 -0.000000 Rb\n0.372835 0.372835 0.745670 Mn\n0.627165 0.627165 0.254330 Mn\n0.705471 0.705471 0.410941 Cl\n0.111298 0.611298 0.222594 Cl\n0.388703 0.888703 0.777405 Cl\n0.888702 0.388703 0.777405 Cl\n0.294529 0.294529 0.589058 Cl\n0.000000 0.000000 0.000000 Cl\n0.611297 0.111298 0.222594 Cl\n",
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],
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"formula_full": "Rb3 Mn2 Cl7",
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}
]
}