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{
"id": "jvasp-93517",
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"structure_string": "Te2 Mo1 W1 S2\n1.0\n3.361517 0.000002 0.000001\n-1.680756 2.911130 0.000010\n0.000007 0.000080 23.878385\nTe Mo W S\n2 1 1 2\ndirect\n0.333352 0.666706 0.530501 Te\n0.333356 0.666713 0.372258 Te\n0.666691 0.333380 0.451445 Mo\n0.333311 0.666622 0.150406 W\n0.666646 0.333292 0.086807 S\n0.666643 0.333284 0.214186 S\n",
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{
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"structure_string": "K8 Li12 Fe4 O16\n1.0\n5.485862 0.000000 -0.828053\n0.000000 8.740557 0.000000\n-0.002628 0.000000 10.359542\nK Li Fe O\n8 12 4 16\ndirect\n0.843213 0.992764 0.138484 K\n0.156786 0.007237 0.861516 K\n0.343213 0.507237 0.638484 K\n0.611867 0.773903 0.891995 K\n0.888132 0.273903 0.608005 K\n0.388132 0.226097 0.108005 K\n0.111868 0.726097 0.391995 K\n0.656786 0.492763 0.361516 K\n0.421343 0.261969 0.800211 Li\n0.801415 0.006205 0.429488 Li\n0.921343 0.238031 0.300211 Li\n0.605887 0.032143 0.702480 Li\n0.894112 0.532144 0.797520 Li\n0.394112 0.967857 0.297520 Li\n0.105888 0.467857 0.202480 Li\n0.301415 0.493795 0.929488 Li\n0.198584 0.993795 0.570512 Li\n0.698584 0.506206 0.070512 Li\n0.578656 0.738031 0.199789 Li\n0.078656 0.761969 0.699789 Li\n0.662667 0.786818 0.562923 Fe\n0.837332 0.286818 0.937077 Fe\n0.337332 0.213182 0.437077 Fe\n0.162667 0.713183 0.062923 Fe\n0.163647 0.395469 0.384557 O\n0.113848 0.324764 0.854785 O\n0.386151 0.824764 0.645215 O\n0.886151 0.675237 0.145215 O\n0.613848 0.175236 0.354785 O\n0.386661 0.189702 0.621505 O\n0.113338 0.689702 0.878494 O\n0.613338 0.810299 0.378495 O\n0.663647 0.104531 0.884557 O\n0.836352 0.604531 0.615443 O\n0.619448 0.451443 0.877511 O\n0.880551 0.951444 0.622489 O\n0.380551 0.548557 0.122489 O\n0.119449 0.048557 0.377511 O\n0.336352 0.895469 0.115443 O\n0.886661 0.310299 0.121506 O\n",
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"formula_full": "K8 Li12 Fe4 O16",
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{
"id": "jvasp-86814",
"created_at": "2022-09-04T14:36:03.356033Z",
"updated_at": "2022-09-04T14:36:03.356053Z",
"structure_string": "Ba1 Ag2 Sn1 Se4\n1.0\n6.255230 -0.008008 -2.423577\n-3.626766 5.462317 -1.418134\n0.007264 0.008008 6.708322\nBa Ag Sn Se\n1 2 1 4\ndirect\n-0.000000 -0.000000 -0.000000 Ba\n0.500000 0.821330 0.321330 Ag\n0.500000 0.178670 0.678670 Ag\n0.000001 0.500000 0.500001 Sn\n0.010357 0.531290 0.127656 Se\n0.403631 0.882701 0.872343 Se\n0.989641 0.117299 0.520931 Se\n0.596367 0.468711 0.479068 Se\n",
"nsites": 8,
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"density": 5.704885678885048,
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{
"id": "jvasp-48978",
"created_at": "2022-09-04T14:35:52.407740Z",
"updated_at": "2022-09-04T14:35:52.407763Z",
"structure_string": "Li2 Mn4 O6 F2\n1.0\n-4.281062 4.281062 -0.000000\n4.128211 -0.152851 4.128211\n4.128211 4.128211 -0.152851\nLi Mn O F\n2 4 6 2\ndirect\n0.105235 0.210469 0.105235 Li\n0.894765 0.789531 0.894765 Li\n0.500000 0.000000 -0.000000 Mn\n0.500000 0.000000 0.500000 Mn\n0.500000 0.500000 0.500000 Mn\n0.000000 0.500000 0.500000 Mn\n0.739493 0.044281 0.739493 O\n0.739493 0.478987 0.304787 O\n0.304787 0.044281 0.739493 O\n0.695212 0.955720 0.260507 O\n0.260507 0.955720 0.260507 O\n0.260507 0.521013 0.695212 O\n0.764523 0.529046 0.764523 F\n0.235477 0.470955 0.235477 F\n",
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{
"id": "jvasp-88392",
"created_at": "2022-09-04T14:35:52.269023Z",
"updated_at": "2022-09-04T14:35:52.269043Z",
"structure_string": "La2 Mg1 Ge1 O6\n1.0\n4.793402 -0.007366 2.692278\n1.572314 4.528199 2.692278\n-0.010372 -0.007366 5.497722\nLa Mg Ge O\n2 1 1 6\ndirect\n0.749852 0.749851 0.749853 La\n0.250944 0.250944 0.250944 La\n0.000399 0.000399 0.000399 Mg\n0.500400 0.500399 0.500401 Ge\n0.262028 0.803685 0.679885 O\n0.803685 0.679884 0.262029 O\n0.679885 0.262027 0.803686 O\n0.320915 0.738777 0.197115 O\n0.197115 0.320915 0.738778 O\n0.738778 0.197114 0.320916 O\n",
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"spacegroup": 148
},
{
"id": "jvasp-89896",
"created_at": "2022-09-04T14:36:02.717320Z",
"updated_at": "2022-09-04T14:36:02.717349Z",
"structure_string": "Ce2 Fe2 Se2 O3\n1.0\n3.997415 -0.000000 -0.000000\n-0.000000 3.997415 -0.000000\n-1.998707 -1.998707 8.968306\nCe Fe Se O\n2 2 2 3\ndirect\n0.318973 0.318973 0.637946 Ce\n0.681025 0.681025 0.362054 Ce\n0.000000 0.499999 0.000000 Fe\n0.499999 0.000000 0.000000 Fe\n0.898893 0.898893 0.797790 Se\n0.101105 0.101105 0.202211 Se\n0.749999 0.249999 0.500000 O\n0.249999 0.749999 0.500000 O\n0.499999 0.499999 0.000000 O\n",
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"formula_full": "Ce2 Fe2 Se2 O3",
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{
"id": "jvasp-89884",
"created_at": "2022-09-04T14:35:48.625120Z",
"updated_at": "2022-09-04T14:35:48.625156Z",
"structure_string": "Na4 P4 Pd2 O14\n1.0\n5.928572 0.000000 -0.000000\n-2.964287 6.713423 -2.915520\n-0.000000 0.057030 7.822671\nNa P Pd O\n4 4 2 14\ndirect\n0.354314 0.448836 0.801495 Na\n0.905476 0.551164 0.698505 Na\n0.645685 0.551164 0.198505 Na\n0.094523 0.448836 0.301495 Na\n0.755397 0.212210 0.840161 P\n0.543187 0.787790 0.659838 P\n0.244602 0.787790 0.159839 P\n0.456812 0.212210 0.340161 P\n0.000000 0.000000 0.000000 Pd\n0.000000 0.000000 0.500000 Pd\n0.332314 0.622764 0.107676 O\n0.709550 0.377236 0.392323 O\n0.879290 0.211465 0.013384 O\n0.521174 0.000000 0.750000 O\n0.478826 0.000000 0.250000 O\n0.701907 0.774429 0.809186 O\n0.927478 0.225571 0.690814 O\n0.298092 0.225571 0.190814 O\n0.072521 0.774429 0.309186 O\n0.332175 0.211465 0.513384 O\n0.120709 0.788534 0.986616 O\n0.667824 0.788534 0.486616 O\n0.290449 0.622764 0.607676 O\n0.667685 0.377236 0.892323 O\n",
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{
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"created_at": "2022-09-04T14:36:05.020297Z",
"updated_at": "2022-09-04T14:36:05.020322Z",
"structure_string": "Al4 Se4 Br12 N4\n1.0\n7.661098 0.038533 0.000000\n-3.301317 8.855755 0.000000\n0.000000 0.000000 9.873732\nAl Se Br N\n4 4 12 4\ndirect\n0.386239 0.158777 0.128591 Al\n0.113761 0.341223 0.628591 Al\n0.886239 0.658777 0.371409 Al\n0.613761 0.841223 0.871409 Al\n0.469806 0.631589 0.464425 Se\n0.530193 0.368411 0.535575 Se\n0.969807 0.131588 0.035575 Se\n0.030192 0.868412 0.964425 Se\n0.118485 0.712763 0.533694 Br\n0.685582 0.624936 0.828879 Br\n0.314418 0.375065 0.171121 Br\n0.381515 0.787238 0.033694 Br\n0.429042 0.046419 0.324235 Br\n0.070958 0.453581 0.824235 Br\n0.929042 0.546419 0.175765 Br\n0.814418 0.875065 0.328879 Br\n0.618485 0.212763 0.966306 Br\n0.570958 0.953581 0.675764 Br\n0.185582 0.124935 0.671121 Br\n0.881515 0.287237 0.466306 Br\n0.653530 0.549248 0.453589 N\n0.846470 0.950752 0.953589 N\n0.346470 0.450752 0.546411 N\n0.153530 0.049248 0.046411 N\n",
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{
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"created_at": "2022-09-04T14:36:03.295033Z",
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"structure_string": "Ba4 Li4 Al4 F24\n1.0\n5.403288 -0.011770 0.000000\n-0.070590 8.502301 0.000000\n0.000000 0.000000 10.074523\nBa Li Al F\n4 4 4 24\ndirect\n0.698433 0.500824 0.807897 Ba\n0.301567 0.499176 0.192103 Ba\n0.698433 0.000824 0.692102 Ba\n0.301567 -0.000824 0.307897 Ba\n0.234181 0.179797 0.915568 Li\n0.765820 0.320203 0.415568 Li\n0.765820 0.820203 0.084432 Li\n0.234181 0.679797 0.584432 Li\n0.234654 0.770170 0.915724 Al\n0.765346 0.729830 0.415724 Al\n0.765346 0.229830 0.084276 Al\n0.234654 0.270170 0.584276 Al\n0.675871 0.526465 0.403253 F\n0.378272 0.746253 0.750474 F\n0.621728 0.753746 0.250474 F\n0.621728 0.253746 0.249525 F\n0.525801 0.207832 0.507167 F\n0.474199 0.292168 0.007167 F\n0.474199 0.792168 0.492832 F\n0.525801 0.707832 0.992832 F\n0.927167 0.305936 0.646724 F\n0.324130 0.973535 0.903253 F\n0.072833 0.194064 0.146724 F\n0.927167 0.805936 0.853276 F\n0.166318 0.057641 0.589901 F\n0.833683 0.442359 0.089901 F\n0.378272 0.246253 0.749525 F\n0.166318 0.557641 0.910098 F\n0.113150 0.292269 0.413486 F\n0.886851 0.207731 0.913486 F\n0.886851 0.707731 0.586513 F\n0.113150 0.792269 0.086513 F\n0.324130 0.473535 0.596747 F\n0.675871 0.026465 0.096747 F\n0.072833 0.694064 0.353276 F\n0.833683 0.942359 0.410098 F\n",
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{
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"created_at": "2022-09-04T14:35:58.055722Z",
"updated_at": "2022-09-04T14:35:58.055738Z",
"structure_string": "Ca2 Fe1 W1 O6\n1.0\n4.675528 -0.001231 2.700595\n1.573733 4.398941 2.676541\n-0.005478 -0.034439 5.408853\nCa Fe W O\n2 1 1 6\ndirect\n0.247517 0.240251 0.264599 Ca\n0.752494 0.759747 0.735401 Ca\n0.500000 0.499999 0.500001 Fe\n0.000001 0.000003 0.000000 W\n0.249544 0.666584 0.834191 O\n0.206286 0.795215 0.293848 O\n0.793713 0.204788 0.706149 O\n0.295066 0.205077 0.705727 O\n0.750446 0.333414 0.165808 O\n0.704932 0.794918 0.294278 O\n",
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"created_at": "2022-09-04T14:36:05.341756Z",
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"structure_string": "Li2 Co1 Sn1 O4\n1.0\n5.369158 -0.135012 -0.000000\n2.228413 4.886743 0.000000\n-3.798785 -2.375866 2.961515\nLi Co Sn O\n2 1 1 4\ndirect\n0.250001 0.750000 0.500001 Li\n0.500000 0.500000 0.000000 Li\n0.750001 0.250000 0.500001 Co\n0.000000 0.000000 0.000000 Sn\n0.505052 0.005051 0.500001 O\n0.230427 0.230427 0.000000 O\n0.994950 0.494949 0.500001 O\n0.769573 0.769573 0.000000 O\n",
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{
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"created_at": "2022-09-04T14:35:57.965711Z",
"updated_at": "2022-09-04T14:35:57.965723Z",
"structure_string": "Sm12 Si8 Cl4 O32\n1.0\n6.295936 0.000000 0.000000\n-0.000000 7.045851 0.000000\n0.000000 0.000000 18.065009\nSm Si Cl O\n12 8 4 32\ndirect\n0.116324 0.200479 0.250000 Sm\n0.873525 0.481560 0.408401 Sm\n0.373524 0.018439 0.591599 Sm\n0.626476 0.981560 0.091599 Sm\n0.126476 0.518439 0.908401 Sm\n0.126476 0.518439 0.591599 Sm\n0.616324 0.299521 0.750000 Sm\n0.373524 0.018439 0.908401 Sm\n0.873525 0.481560 0.091599 Sm\n0.883677 0.799521 0.750000 Sm\n0.383676 0.700479 0.250000 Sm\n0.626476 0.981560 0.408401 Sm\n0.377963 0.472461 0.099584 Si\n0.877963 0.027539 0.900416 Si\n0.122037 0.972461 0.400416 Si\n0.622038 0.527539 0.599584 Si\n0.377963 0.472461 0.400416 Si\n0.877963 0.027539 0.599584 Si\n0.622038 0.527539 0.900416 Si\n0.122037 0.972461 0.099584 Si\n0.756339 0.446542 0.250000 Cl\n0.743662 0.946542 0.250000 Cl\n0.243662 0.553458 0.750000 Cl\n0.256338 0.053458 0.750000 Cl\n0.029415 0.840305 0.881500 O\n0.970585 0.159694 0.381500 O\n0.470585 0.340306 0.618500 O\n0.529416 0.659694 0.118500 O\n0.213714 0.485679 0.469660 O\n0.470585 0.340306 0.881500 O\n0.713714 0.014321 0.530340 O\n0.286287 0.985679 0.030340 O\n0.786287 0.514321 0.969660 O\n0.786287 0.514321 0.530340 O\n0.286287 0.985679 0.469660 O\n0.713714 0.014321 0.969660 O\n0.213714 0.485679 0.030340 O\n0.221711 0.462084 0.325374 O\n0.721711 0.037916 0.674626 O\n0.278289 0.962084 0.174626 O\n0.778290 0.537916 0.825374 O\n0.529416 0.659694 0.381500 O\n0.778290 0.537916 0.674626 O\n0.721711 0.037916 0.825374 O\n0.221711 0.462084 0.174626 O\n0.549386 0.300368 0.404501 O\n0.049386 0.199632 0.595500 O\n0.950615 0.800367 0.095499 O\n0.450615 0.699632 0.904501 O\n0.450615 0.699632 0.595500 O\n0.950615 0.800367 0.404501 O\n0.049386 0.199632 0.904501 O\n0.549386 0.300368 0.095499 O\n0.970585 0.159694 0.118500 O\n0.278289 0.962084 0.325374 O\n0.029415 0.840305 0.618500 O\n",
"nsites": 56,
"nelements": 4,
"elements": [
"Sm",
"Si",
"Cl",
"O"
],
"chemical_system": "Cl-O-Si-Sm",
"density": 5.559105746597366,
"density_atomic": 0.06988051311858547,
"volume": 801.3678993021905,
"volume_molar": 8.617768375255887,
"formula_full": "Sm12 Si8 Cl4 O32",
"formula_reduced": "Sm3Si2ClO8",
"formula_anonymous": "AB2C3D8",
"energy_above_hull": 2.4270811351785717,
"spacegroup": 62
}
]
}