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{
"id": "jvasp-100651",
"created_at": "2022-09-04T14:36:47.146392Z",
"updated_at": "2022-09-04T14:36:47.146416Z",
"structure_string": "La1 Fe1 Si2 Rh1\n1.0\n3.856513 0.000484 -4.397884\n-0.545871 3.817684 -4.397884\n-0.000420 -0.000484 5.849280\nLa Fe Si Rh\n1 1 2 1\ndirect\n0.000000 0.000000 0.000000 La\n0.250000 0.749999 0.500000 Fe\n0.635813 0.635812 -0.000001 Si\n0.364186 0.364185 -0.000000 Si\n0.749999 0.249999 0.500000 Rh\n",
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"formula_full": "La1 Fe1 Si2 Rh1",
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{
"id": "jvasp-102875",
"created_at": "2022-09-04T14:36:47.522986Z",
"updated_at": "2022-09-04T14:36:47.523010Z",
"structure_string": "K2 Tl1 Cu1 Br6\n1.0\n6.621872 -0.000000 3.823140\n2.207291 6.243161 3.823140\n-0.000000 -0.000000 7.646279\nK Tl Cu Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.000000 0.000000 0.000000 Tl\n0.500000 0.500000 0.500000 Cu\n0.737230 0.262770 0.262770 Br\n0.262770 0.262770 0.737230 Br\n0.262770 0.737230 0.737230 Br\n0.262770 0.737230 0.262770 Br\n0.737230 0.262770 0.737230 Br\n0.737230 0.737230 0.262770 Br\n",
"nsites": 10,
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"elements": [
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"Br"
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"formula_full": "K2 Tl1 Cu1 Br6",
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"spacegroup": 225
},
{
"id": "jvasp-101951",
"created_at": "2022-09-04T14:36:47.404455Z",
"updated_at": "2022-09-04T14:36:47.404464Z",
"structure_string": "Cd1 H6 C5 O4\n1.0\n3.972259 -0.010912 -0.170243\n-1.005609 4.181129 -0.926771\n0.104663 0.111279 8.317823\nCd H C O\n1 6 5 4\ndirect\n0.226051 0.209788 0.759594 Cd\n0.736554 0.366062 0.452042 H\n0.351526 0.360845 0.342574 H\n0.933305 0.464271 0.206350 H\n0.375050 0.573712 0.098970 H\n0.029797 0.853865 0.331759 H\n0.545858 0.984895 0.186844 H\n0.523396 0.746168 0.546607 C\n0.599166 0.518217 0.399085 C\n0.817446 0.654495 0.270311 C\n0.613520 0.757865 0.138545 C\n0.815900 0.782600 0.988013 C\n0.269183 0.651519 0.629661 O\n0.704616 0.032924 0.588854 O\n0.039104 0.041149 0.988964 O\n0.762239 0.537974 0.868653 O\n",
"nsites": 16,
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"elements": [
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],
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"density": 2.9063042671808916,
"density_atomic": 0.1154736194556168,
"volume": 138.55978599640005,
"volume_molar": 5.215165843411238,
"formula_full": "Cd1 H6 C5 O4",
"formula_reduced": "CdH6C5O4",
"formula_anonymous": "AB4C5D6",
"energy_above_hull": 4.122226484374999,
"spacegroup": 1
},
{
"id": "jvasp-7799",
"created_at": "2022-09-04T14:36:47.495167Z",
"updated_at": "2022-09-04T14:36:47.495188Z",
"structure_string": "Ba2 Zn3 As2 O2\n1.0\n4.126963 0.000000 -0.863163\n-0.180532 4.123012 -0.863163\n0.023394 0.024441 10.409372\nBa Zn As O\n2 3 2 2\ndirect\n0.589329 0.589329 0.178658 Ba\n0.410670 0.410671 0.821342 Ba\n0.000000 0.000000 0.000000 Zn\n0.749999 0.250000 0.500000 Zn\n0.250000 0.750000 0.500000 Zn\n0.173885 0.173885 0.347770 As\n0.826114 0.826114 0.652230 As\n0.000000 0.500000 0.000000 O\n0.500000 -0.000000 0.000000 O\n",
"nsites": 9,
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"elements": [
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"Zn",
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],
"chemical_system": "As-Ba-O-Zn",
"density": 6.1133824012201705,
"density_atomic": 0.0507628571650143,
"volume": 177.29498500732123,
"volume_molar": 11.863281730624202,
"formula_full": "Ba2 Zn3 As2 O2",
"formula_reduced": "Ba2Zn3(AsO)2",
"formula_anonymous": "A2B2C2D3",
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"spacegroup": 139
},
{
"id": "jvasp-101915",
"created_at": "2022-09-04T14:36:48.135075Z",
"updated_at": "2022-09-04T14:36:48.135101Z",
"structure_string": "Zn1 H12 C8 O4\n1.0\n3.843271 0.171676 0.255119\n1.646673 4.414282 0.172452\n-0.411211 0.202999 12.132880\nZn H C O\n1 12 8 4\ndirect\n0.560341 0.947015 0.187997 Zn\n0.385813 0.660777 0.493966 H\n0.697477 0.696744 0.920672 H\n0.207482 0.821219 0.932570 H\n0.557602 0.692317 0.702785 H\n0.080463 0.769199 0.735164 H\n0.637121 0.189124 0.622337 H\n0.921398 0.714730 0.535443 H\n0.753564 0.215773 0.828819 H\n0.277308 0.290127 0.857794 H\n0.494217 0.138072 0.421993 H\n0.048265 0.173323 0.469995 H\n0.171813 0.246497 0.662070 H\n0.501638 0.460055 0.044956 C\n0.469594 0.610699 0.930871 C\n0.472453 0.404619 0.836698 C\n0.361701 0.579769 0.726118 C\n0.208784 0.537272 0.524024 C\n0.207535 0.310783 0.437996 C\n0.035936 0.442839 0.327569 C\n0.351662 0.370543 0.634399 C\n0.402186 0.629184 0.128402 O\n0.080925 0.260083 0.249293 O\n0.838164 0.732706 0.319561 O\n0.616926 0.165768 0.051615 O\n",
"nsites": 25,
"nelements": 4,
"elements": [
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"density_atomic": 0.12326839386133874,
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"volume_molar": 4.8853891669701985,
"formula_full": "Zn1 H12 C8 O4",
"formula_reduced": "ZnH12(C2O)4",
"formula_anonymous": "AB4C8D12",
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"spacegroup": 1
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{
"id": "jvasp-101959",
"created_at": "2022-09-04T14:36:46.873891Z",
"updated_at": "2022-09-04T14:36:46.873913Z",
"structure_string": "Cd1 H12 C8 O4\n1.0\n4.336437 0.308969 0.432626\n0.592864 4.121603 0.313638\n0.265225 0.737714 11.715941\nCd H C O\n1 12 8 4\ndirect\n0.049822 0.319099 0.810239 Cd\n0.759082 0.158098 0.426405 H\n0.776842 0.045104 0.111298 H\n0.830566 0.699960 0.036519 H\n0.097886 0.137942 0.221375 H\n0.430670 0.048721 0.299435 H\n0.918636 0.635904 0.327288 H\n0.111349 0.042413 0.494905 H\n0.291375 0.599881 0.134412 H\n0.612195 0.507438 0.218803 H\n0.564942 0.670613 0.528610 H\n0.938536 0.505820 0.581226 H\n0.263976 0.526638 0.398477 H\n0.470673 0.082720 0.979061 C\n0.648767 0.886631 0.077533 C\n0.451384 0.712677 0.173499 C\n0.266554 0.932807 0.263254 C\n0.933681 0.943893 0.459542 C\n0.770389 0.735355 0.557691 C\n0.667423 0.922065 0.662353 C\n0.093658 0.740319 0.361836 C\n0.560206 0.328144 0.916133 O\n0.423805 0.151278 0.659860 O\n0.846208 0.852429 0.746528 O\n0.225448 0.988277 0.960048 O\n",
"nsites": 25,
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"elements": [
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],
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"volume": 205.99241465495365,
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"formula_full": "Cd1 H12 C8 O4",
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"formula_anonymous": "AB4C8D12",
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{
"id": "jvasp-104954",
"created_at": "2022-09-04T14:36:42.494156Z",
"updated_at": "2022-09-04T14:36:42.494181Z",
"structure_string": "K2 Fe2 Se1 S3\n1.0\n5.111069 -0.073785 -0.980167\n-1.991559 5.555333 -2.901862\n0.053730 -0.008275 6.562568\nK Fe Se S\n2 2 1 3\ndirect\n0.237232 0.365193 0.645432 K\n0.751850 0.629828 0.345669 K\n0.250626 0.001792 0.008501 Fe\n0.755981 0.001303 0.007240 Fe\n0.407934 0.923183 0.685001 Se\n0.108872 0.302717 0.094521 S\n0.591716 0.077335 0.298196 S\n0.895789 0.698647 0.915440 S\n",
"nsites": 8,
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],
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"volume": 185.53635991144978,
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"formula_full": "K2 Fe2 Se1 S3",
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},
{
"id": "jvasp-12605",
"created_at": "2022-09-04T14:36:46.955809Z",
"updated_at": "2022-09-04T14:36:46.955845Z",
"structure_string": "Co1 Te1 Pb2 O6\n1.0\n4.930731 -0.000857 -2.846318\n-3.286697 4.648790 -0.000661\n-0.000606 0.000857 5.693297\nCo Te Pb O\n1 1 2 6\ndirect\n0.000000 0.000000 0.000000 Co\n-0.000000 0.500000 0.500000 Te\n0.499999 0.750000 0.250000 Pb\n0.499999 0.250000 0.750000 Pb\n-0.000001 0.744945 0.744945 O\n-0.000000 0.255055 0.255055 O\n0.489931 0.744966 0.744965 O\n-0.000001 0.744966 0.255035 O\n0.510068 0.255034 0.255034 O\n-0.000000 0.255035 0.744966 O\n",
"nsites": 10,
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"elements": [
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],
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"density_atomic": 0.0766369632298159,
"volume": 130.4853373431877,
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"formula_full": "Co1 Te1 Pb2 O6",
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{
"id": "jvasp-101904",
"created_at": "2022-09-04T14:36:42.342338Z",
"updated_at": "2022-09-04T14:36:42.342355Z",
"structure_string": "Zn1 H4 C4 O4\n1.0\n5.061003 0.003169 0.001490\n2.527215 3.736602 1.776484\n-0.001419 -0.126348 6.556576\nZn H C O\n1 4 4 4\ndirect\n0.811078 0.859996 0.285677 Zn\n0.050839 0.244188 0.769207 H\n0.935563 0.101611 0.595739 H\n0.435195 0.475709 0.802167 H\n0.177263 0.618130 0.975625 H\n0.337105 0.120829 0.533854 C\n0.144141 0.049470 0.695781 C\n0.333673 0.670415 0.875598 C\n0.597865 0.599190 0.037534 C\n0.247542 0.436408 0.403511 O\n0.594084 0.850198 0.533845 O\n0.823928 0.283649 0.167815 O\n0.584061 0.869892 0.037607 O\n",
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{
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"created_at": "2022-09-04T14:36:42.328023Z",
"updated_at": "2022-09-04T14:36:42.328047Z",
"structure_string": "Sm1 Zn1 Cu1 P2\n1.0\n4.021628 -0.000000 0.000000\n-2.010814 3.482832 0.000000\n-0.000000 -0.000000 6.635685\nSm Zn Cu P\n1 1 1 2\ndirect\n0.666667 0.333333 0.014975 Sm\n0.333334 0.666666 0.627144 Zn\n0.000000 0.000000 0.354818 Cu\n0.000000 0.000000 0.741773 P\n0.333334 0.666666 0.261288 P\n",
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{
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"created_at": "2022-09-04T14:36:42.402306Z",
"updated_at": "2022-09-04T14:36:42.402325Z",
"structure_string": "Tl1 Bi1 Pb1 S3\n1.0\n5.462767 -0.010751 -5.196325\n-0.502743 3.945104 -6.405243\n0.017835 0.010751 7.539450\nTl Bi Pb S\n1 1 1 3\ndirect\n0.007114 0.007114 -0.000000 Tl\n0.337047 0.337047 -0.000000 Bi\n0.668077 0.668075 -0.000000 Pb\n0.482074 0.982072 0.500000 S\n0.188313 0.688311 0.500000 S\n0.817379 0.317378 0.500000 S\n",
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"spacegroup": 44
},
{
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"created_at": "2022-09-04T14:36:47.035900Z",
"updated_at": "2022-09-04T14:36:47.035917Z",
"structure_string": "Li2 Co4 O2 F6\n1.0\n0.000000 4.176676 4.176676\n4.256615 0.021204 4.155470\n4.374775 4.280300 -0.103625\nLi Co O F\n2 4 2 6\ndirect\n0.625001 0.125000 0.624999 Li\n0.625000 0.625001 0.125000 Li\n0.985832 0.962394 0.065942 Co\n0.264168 0.287608 0.184058 Co\n0.125000 0.625001 0.624999 Co\n0.625001 0.625001 0.624999 Co\n0.386425 0.410327 0.816825 O\n0.863576 0.839675 0.433174 O\n0.388540 0.377956 0.371916 F\n0.861590 0.377956 0.371916 F\n0.391327 0.871794 0.345554 F\n0.858674 0.378208 0.904445 F\n0.388411 0.872046 0.878083 F\n0.861461 0.872046 0.878083 F\n",
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"elements": [
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],
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"density": 4.280112171838893,
"density_atomic": 0.09121650246157266,
"volume": 153.48099984317932,
"volume_molar": 6.60202989315117,
"formula_full": "Li2 Co4 O2 F6",
"formula_reduced": "LiCo2OF3",
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}
]
}