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"results": [
{
"id": "jvasp-34409",
"created_at": "2022-09-04T14:38:05.919336Z",
"updated_at": "2022-09-04T14:38:05.919352Z",
"structure_string": "Yb8 Cl12 O2\n1.0\n4.440533 -7.691228 -0.000000\n4.440533 7.691228 0.000000\n0.000000 0.000000 6.698765\nYb Cl O\n8 12 2\ndirect\n0.333333 0.666667 0.569925 Yb\n0.396297 0.198148 0.498403 Yb\n0.603702 0.801851 0.998403 Yb\n0.198148 0.801851 0.998403 Yb\n0.198148 0.396297 0.998403 Yb\n0.801851 0.603702 0.498403 Yb\n0.801851 0.198148 0.498403 Yb\n0.666667 0.333333 0.069925 Yb\n0.725188 0.862594 0.611211 Cl\n0.137406 0.274811 0.611211 Cl\n0.137405 0.862594 0.611211 Cl\n0.274811 0.137406 0.111210 Cl\n0.069580 0.534790 0.288562 Cl\n0.930419 0.465209 0.788562 Cl\n0.534790 0.465209 0.788562 Cl\n0.862594 0.137405 0.111210 Cl\n0.465209 0.930419 0.288562 Cl\n0.862594 0.725188 0.111210 Cl\n0.465209 0.534790 0.288562 Cl\n0.534790 0.069580 0.788562 Cl\n0.333333 0.666667 0.894054 O\n0.666667 0.333333 0.394054 O\n",
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{
"id": "jvasp-55412",
"created_at": "2022-09-04T14:38:30.069069Z",
"updated_at": "2022-09-04T14:38:30.069091Z",
"structure_string": "Ca6 Mn2 Zn2 O12\n1.0\n6.362175 0.010280 -0.206773\n-0.213936 6.358585 -0.206773\n0.009924 0.010280 6.365526\nCa Mn Zn O\n6 2 2 12\ndirect\n0.250000 0.613478 0.886523 Ca\n0.886523 0.250001 0.613479 Ca\n0.386522 0.113478 0.750001 Ca\n0.750000 0.386521 0.113478 Ca\n0.113478 0.749998 0.386522 Ca\n0.613478 0.886521 0.250001 Ca\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500001 0.500001 Mn\n0.250000 0.250000 0.250001 Zn\n0.749999 0.749999 0.750002 Zn\n0.713051 0.047528 0.917852 O\n0.213049 0.417851 0.547528 O\n0.952473 0.082149 0.286950 O\n0.082148 0.286950 0.952473 O\n0.286950 0.952471 0.082149 O\n0.917852 0.713049 0.047528 O\n0.047526 0.917850 0.713051 O\n0.452471 0.786950 0.582150 O\n0.582149 0.452472 0.786951 O\n0.786949 0.582149 0.452473 O\n0.547528 0.213050 0.417851 O\n0.417850 0.547527 0.213050 O\n",
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"volume": 257.554733939421,
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"formula_full": "Ca6 Mn2 Zn2 O12",
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{
"id": "jvasp-49210",
"created_at": "2022-09-04T14:38:30.177100Z",
"updated_at": "2022-09-04T14:38:30.177116Z",
"structure_string": "Na12 Mn2 Te8\n1.0\n5.009161 -8.676121 -0.000000\n5.009161 8.676121 0.000000\n0.000000 0.000000 7.672733\nNa Mn Te\n12 2 8\ndirect\n0.298519 0.149260 0.456600 Na\n0.946908 0.473454 0.129114 Na\n0.473454 0.946908 0.629114 Na\n0.526546 0.053092 0.129114 Na\n0.526546 0.473454 0.129114 Na\n0.053092 0.526546 0.629114 Na\n0.473454 0.526546 0.629114 Na\n0.850740 0.149260 0.456600 Na\n0.850740 0.701481 0.456600 Na\n0.149260 0.298519 0.956599 Na\n0.149260 0.850740 0.956599 Na\n0.701481 0.850740 0.956599 Na\n0.666667 0.333333 0.748130 Mn\n0.333333 0.666667 0.248130 Mn\n0.815276 0.184724 0.858523 Te\n0.666667 0.333333 0.392457 Te\n0.333333 0.666667 0.892457 Te\n0.369449 0.184724 0.858523 Te\n0.184724 0.815276 0.358523 Te\n0.184724 0.369449 0.358523 Te\n0.815276 0.630551 0.858523 Te\n0.630551 0.815276 0.358523 Te\n",
"nsites": 22,
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"density": 3.502149053156555,
"density_atomic": 0.032987697902922095,
"volume": 666.9152865635771,
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"formula_full": "Na12 Mn2 Te8",
"formula_reduced": "Na6MnTe4",
"formula_anonymous": "AB4C6",
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},
{
"id": "jvasp-48213",
"created_at": "2022-09-04T14:38:30.165409Z",
"updated_at": "2022-09-04T14:38:30.165424Z",
"structure_string": "Li2 P4 W2 O14\n1.0\n0.000000 4.901239 0.011697\n8.474949 0.000000 0.000000\n0.000000 -2.346289 -6.683319\nLi P W O\n2 4 2 14\ndirect\n0.816925 0.390689 0.333486 Li\n0.183075 0.890689 0.666513 Li\n0.197685 0.960597 0.076496 P\n0.408162 0.568854 0.534042 P\n0.591838 0.068854 0.465957 P\n0.802315 0.460597 0.923503 P\n0.786510 0.745573 0.272996 W\n0.213490 0.245573 0.727003 W\n0.129205 0.043112 0.874093 O\n0.071428 0.429592 0.868605 O\n0.791790 0.213122 0.505697 O\n0.759318 0.913222 0.486807 O\n0.392992 0.064339 0.592705 O\n0.607007 0.564340 0.407295 O\n0.870795 0.543112 0.125906 O\n0.208210 0.713122 0.494303 O\n0.928572 0.929592 0.131395 O\n0.605135 0.589058 0.764799 O\n0.394865 0.089058 0.235200 O\n0.374690 0.810997 0.081962 O\n0.240682 0.413221 0.513193 O\n0.625310 0.310997 0.918038 O\n",
"nsites": 22,
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"elements": [
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"W",
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],
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"density_atomic": 0.07931430720702191,
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"formula_full": "Li2 P4 W2 O14",
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{
"id": "jvasp-52432",
"created_at": "2022-09-04T14:38:15.932884Z",
"updated_at": "2022-09-04T14:38:15.932911Z",
"structure_string": "K4 Mn2 H4 O2 F10\n1.0\n0.000000 5.889194 -0.038581\n8.223370 0.000000 0.000000\n0.000000 -0.692762 -6.043723\nK Mn H O F\n4 2 4 2 10\ndirect\n0.079505 0.750000 0.518370 K\n0.920494 0.250000 0.481630 K\n0.498558 0.750000 0.093650 K\n0.501441 0.250000 0.906350 K\n0.000000 0.500000 0.000000 Mn\n0.000000 0.000000 0.000000 Mn\n0.624609 0.652861 0.619351 H\n0.375390 0.152860 0.380648 H\n0.375390 0.347140 0.380648 H\n0.624609 0.847140 0.619351 H\n0.443426 0.250000 0.457760 O\n0.556573 0.750000 0.542240 O\n0.207643 0.504185 0.264060 F\n0.792357 0.004185 0.735940 F\n0.792357 0.495815 0.735940 F\n0.207643 0.995815 0.264060 F\n0.243208 0.530876 0.831116 F\n0.756792 0.030876 0.168883 F\n0.756792 0.469124 0.168883 F\n0.243208 0.969124 0.831116 F\n0.958630 0.750000 0.028720 F\n0.041370 0.250000 0.971279 F\n",
"nsites": 22,
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"elements": [
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],
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"density": 2.790798430585365,
"density_atomic": 0.07510804136519816,
"volume": 292.91137939583996,
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"formula_full": "K4 Mn2 H4 O2 F10",
"formula_reduced": "K2MnH2OF5",
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},
{
"id": "jvasp-47752",
"created_at": "2022-09-04T14:38:15.024009Z",
"updated_at": "2022-09-04T14:38:15.024040Z",
"structure_string": "Li4 Cr4 Si2 O12\n1.0\n5.069691 -0.028456 -0.000016\n-1.746546 4.759356 -0.000695\n-1.661434 -2.364242 8.390555\nLi Cr Si O\n4 4 2 12\ndirect\n0.311066 0.310671 0.621808 Li\n0.995580 0.995137 0.990985 Li\n0.745632 0.245217 0.490950 Li\n0.061023 0.560556 0.121819 Li\n0.482504 0.482167 0.964842 Cr\n0.824077 0.823748 0.647941 Cr\n0.232526 0.732194 0.464843 Cr\n0.574043 0.073710 0.147936 Cr\n0.653297 0.652950 0.306392 Si\n0.403289 0.902950 0.806388 Si\n0.274138 0.755335 0.965955 O\n0.960463 0.941670 0.465957 O\n0.615984 0.690240 0.806387 O\n0.505711 0.523837 0.465961 O\n0.190591 0.115657 0.806391 O\n0.096134 0.614267 0.646816 O\n0.364579 0.345773 0.146825 O\n0.865995 0.440245 0.306387 O\n0.691971 0.210104 0.965962 O\n0.440589 0.865652 0.306390 O\n0.782402 0.800541 0.146822 O\n0.550898 0.032103 0.646823 O\n",
"nsites": 22,
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"elements": [
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],
"chemical_system": "Cr-Li-O-Si",
"density": 3.9774906891152124,
"density_atomic": 0.10889706723943204,
"volume": 202.02564272579158,
"volume_molar": 5.53012208010994,
"formula_full": "Li4 Cr4 Si2 O12",
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},
{
"id": "jvasp-24279",
"created_at": "2022-09-04T14:38:18.091445Z",
"updated_at": "2022-09-04T14:38:18.091456Z",
"structure_string": "Ni4 Hg4 S2 F12\n1.0\n6.607200 0.000000 3.814668\n2.202399 6.229328 3.814668\n0.000000 0.000000 7.629338\nNi Hg S F\n4 4 2 12\ndirect\n-0.000000 -0.000000 0.500000 Ni\n0.500000 -0.000000 0.000000 Ni\n0.000000 0.500000 0.000000 Ni\n0.000000 0.000000 0.000000 Ni\n0.500000 0.500000 0.000000 Hg\n0.000000 0.500000 0.500000 Hg\n0.500000 -0.000000 0.500000 Hg\n0.500000 0.500000 0.500000 Hg\n0.625000 0.625000 0.625000 S\n0.375000 0.375000 0.375000 S\n0.312634 0.312635 0.937366 F\n0.937366 0.312635 0.312635 F\n0.937366 0.312635 0.937366 F\n0.312635 0.937366 0.312635 F\n0.062634 0.687366 0.062635 F\n0.062634 0.687366 0.687366 F\n0.687366 0.687366 0.062635 F\n0.687366 0.062635 0.687366 F\n0.312635 0.937366 0.937366 F\n0.687366 0.062635 0.062635 F\n0.062634 0.062635 0.687366 F\n0.937366 0.937366 0.312635 F\n",
"nsites": 22,
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"elements": [
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],
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"formula_full": "Ni4 Hg4 S2 F12",
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"spacegroup": 227
},
{
"id": "jvasp-117336",
"created_at": "2022-09-04T14:38:26.318855Z",
"updated_at": "2022-09-04T14:38:26.318883Z",
"structure_string": "Th2 Fe17 H3\n1.0\n6.295368 0.029263 0.709639\n0.637396 6.263086 0.709639\n0.032241 0.029263 6.335157\nTh Fe H\n2 17 3\ndirect\n0.655576 0.655575 0.655576 Th\n0.344425 0.344424 0.344425 Th\n0.093750 0.093750 0.093750 Fe\n0.906251 0.906250 0.906251 Fe\n0.661847 0.149911 0.661847 Fe\n0.149912 0.661847 0.661847 Fe\n0.661847 0.661847 0.149912 Fe\n0.338154 0.850089 0.338154 Fe\n0.850089 0.338153 0.338154 Fe\n0.338153 0.338153 0.850089 Fe\n0.280042 0.719959 0.000000 Fe\n0.719959 -0.000001 0.280042 Fe\n0.000000 0.280041 0.719959 Fe\n0.280041 -0.000001 0.719959 Fe\n0.000000 0.719959 0.280041 Fe\n0.719959 0.280041 0.000000 Fe\n0.000000 0.500000 0.000000 Fe\n0.500000 -0.000000 0.000000 Fe\n-0.000000 -0.000000 0.500000 Fe\n0.500000 0.500000 0.000000 H\n0.000000 0.500000 0.500000 H\n0.500000 -0.000001 0.500000 H\n",
"nsites": 22,
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"elements": [
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],
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"volume": 249.40701676295168,
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},
{
"id": "jvasp-44556",
"created_at": "2022-09-04T14:38:15.159908Z",
"updated_at": "2022-09-04T14:38:15.159936Z",
"structure_string": "K2 Ti2 P2 C2 O14\n1.0\n0.000000 5.216988 -0.438990\n6.358962 0.000000 0.000000\n0.000000 0.595946 -9.287602\nK Ti P C O\n2 2 2 2 14\ndirect\n0.907024 0.639664 0.153676 K\n0.092977 0.139664 0.846324 K\n0.264268 0.231270 0.338056 Ti\n0.735733 0.731270 0.661944 Ti\n0.296107 0.734411 0.439144 P\n0.703894 0.234411 0.560856 P\n0.473903 0.239125 0.084428 C\n0.526098 0.739125 0.915572 C\n0.399093 0.746625 0.803245 O\n0.735077 0.427834 0.656272 O\n0.738651 0.041246 0.654633 O\n0.088844 0.738302 0.575097 O\n0.434762 0.233213 0.511820 O\n0.565239 0.733213 0.488179 O\n0.600908 0.246625 0.196755 O\n0.261350 0.541245 0.345367 O\n0.264924 0.927834 0.343727 O\n0.783067 0.738142 0.869774 O\n0.216935 0.238142 0.130226 O\n0.429744 0.732313 0.044964 O\n0.911157 0.238303 0.424902 O\n0.570256 0.232313 -0.044964 O\n",
"nsites": 22,
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"elements": [
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],
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"volume": 306.44914989656644,
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"formula_full": "K2 Ti2 P2 C2 O14",
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"spacegroup": 4
},
{
"id": "jvasp-43423",
"created_at": "2022-09-04T14:38:06.451270Z",
"updated_at": "2022-09-04T14:38:06.451304Z",
"structure_string": "Li4 Ti2 Mn4 O12\n1.0\n5.089654 0.205443 0.000000\n-2.380117 4.503534 0.000000\n0.000000 0.000000 10.061222\nLi Ti Mn O\n4 2 4 12\ndirect\n0.095834 0.595834 0.750000 Li\n0.404164 0.904164 0.250000 Li\n0.595834 0.095835 0.750000 Li\n0.904164 0.404164 0.250000 Li\n0.000000 0.000000 0.000000 Ti\n0.499999 0.499999 0.500000 Ti\n0.164700 0.835298 0.500000 Mn\n0.335298 0.664700 0.000000 Mn\n0.664700 0.335299 0.000000 Mn\n0.835298 0.164700 0.500000 Mn\n0.553781 0.207699 0.387142 O\n0.829245 0.829246 0.409301 O\n0.292299 0.946217 0.887142 O\n0.670752 0.670752 0.909301 O\n0.329246 0.329246 0.090699 O\n0.053781 0.707699 0.112858 O\n0.446217 0.792299 0.612858 O\n0.207699 0.553782 0.387142 O\n0.946217 0.292299 0.887142 O\n0.792299 0.446217 0.612858 O\n0.170753 0.170753 0.590699 O\n0.707699 0.053782 0.112858 O\n",
"nsites": 22,
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],
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"density": 3.773465285583195,
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"formula_full": "Li4 Ti2 Mn4 O12",
"formula_reduced": "Li2TiMn2O6",
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},
{
"id": "jvasp-52455",
"created_at": "2022-09-04T14:38:16.421953Z",
"updated_at": "2022-09-04T14:38:16.421980Z",
"structure_string": "V2 Cu3 H6 O11\n1.0\n5.382653 2.936839 -0.567462\n-5.382653 2.936839 0.567462\n-0.155649 0.000000 7.178961\nV Cu H O\n2 3 6 11\ndirect\n0.502146 0.497855 0.748463 V\n0.497855 0.502146 0.251537 V\n0.000000 0.000000 0.000000 Cu\n0.000000 0.500000 -0.000000 Cu\n0.500000 0.000000 0.000000 Cu\n0.985477 0.276385 0.564072 H\n0.276385 0.985477 0.435927 H\n0.723616 0.014523 0.564072 H\n0.851685 0.148315 0.263156 H\n0.148315 0.851685 0.736844 H\n0.014523 0.723616 0.435927 H\n0.169235 0.830765 0.518863 O\n0.500000 0.500000 0.500000 O\n0.152819 0.847182 0.880519 O\n0.847182 0.152819 0.119481 O\n0.189380 0.336274 0.810149 O\n0.663727 0.810621 0.810149 O\n0.810621 0.663727 0.189851 O\n0.336274 0.189380 0.189851 O\n0.340779 0.659221 0.143949 O\n0.659221 0.340779 0.856051 O\n0.830765 0.169235 0.481136 O\n",
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"elements": [
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],
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"formula_full": "V2 Cu3 H6 O11",
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},
{
"id": "jvasp-45259",
"created_at": "2022-09-04T14:38:05.908439Z",
"updated_at": "2022-09-04T14:38:05.908459Z",
"structure_string": "Na2 Sr6 Sb2 O12\n1.0\n6.879738 -0.004854 -0.141887\n-0.144743 6.878217 -0.141887\n-0.004756 -0.004854 6.881200\nNa Sr Sb O\n2 6 2 12\ndirect\n0.750000 0.750001 0.749999 Na\n0.250000 0.250000 0.250000 Na\n0.898711 0.250001 0.601289 Sr\n0.398710 0.101290 0.750000 Sr\n0.750000 0.398711 0.101289 Sr\n0.101290 0.750001 0.398710 Sr\n0.601290 0.898712 0.249999 Sr\n0.250000 0.601290 0.898710 Sr\n0.500000 0.500001 0.500000 Sb\n0.000000 0.000000 0.000000 Sb\n0.074910 0.280790 0.945473 O\n0.780790 0.574911 0.445473 O\n0.554527 0.219211 0.425090 O\n0.425090 0.554527 0.219210 O\n0.219211 0.425091 0.554526 O\n0.719210 0.054528 0.925090 O\n0.925091 0.719212 0.054526 O\n0.054527 0.925091 0.719210 O\n0.445474 0.780790 0.574910 O\n0.574910 0.445474 0.780789 O\n0.945474 0.074911 0.280789 O\n0.280790 0.945474 0.074910 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
"Na",
"Sr",
"Sb",
"O"
],
"chemical_system": "Na-O-Sb-Sr",
"density": 5.136618097716867,
"density_atomic": 0.06756625121710179,
"volume": 325.6063434585157,
"volume_molar": 8.912941966618575,
"formula_full": "Na2 Sr6 Sb2 O12",
"formula_reduced": "NaSr3SbO6",
"formula_anonymous": "ABC3D6",
"energy_above_hull": 1.269331366363636,
"spacegroup": 167
}
]
}