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{
"id": "jvasp-85369",
"created_at": "2022-09-04T14:37:40.311112Z",
"updated_at": "2022-09-04T14:37:40.311137Z",
"structure_string": "Zn2 Co2 P2 H2 O10\n1.0\n5.164717 0.013338 -0.915075\n-0.329739 5.471305 -0.460465\n0.014869 0.013198 7.460947\nZn Co P H O\n2 2 2 2 10\ndirect\n0.628059 0.207111 0.632416 Zn\n0.371942 0.792890 0.367586 Zn\n0.000000 0.000000 0.000000 Co\n-0.000000 0.500000 0.000000 Co\n0.554294 0.297416 0.218901 P\n0.445706 0.702586 0.781101 P\n0.113293 0.261601 0.724650 H\n0.886707 0.738401 0.275352 H\n0.731992 0.250823 0.077176 O\n0.596803 0.103990 0.363249 O\n0.037615 0.774365 0.215917 O\n0.735626 0.725810 0.871869 O\n0.378760 0.446100 0.677146 O\n0.962386 0.225637 0.784085 O\n0.621240 0.553901 0.322856 O\n0.403197 0.896012 0.636753 O\n0.264375 0.274192 0.128133 O\n0.268009 0.749179 0.922826 O\n",
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{
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"updated_at": "2022-09-04T14:38:03.973057Z",
"structure_string": "Li6 Zn2 P2 C2 O14\n1.0\n0.000000 4.930511 0.132088\n6.304631 0.000000 0.000000\n0.000000 -0.575871 -8.505153\nLi Zn P C O\n6 2 2 2 14\ndirect\n0.210838 0.750000 0.106568 Li\n0.736886 0.991805 0.259697 Li\n0.736886 0.508195 0.259697 Li\n0.263114 0.491805 0.740303 Li\n0.263114 0.008195 0.740303 Li\n0.789162 0.250000 0.893431 Li\n0.225886 0.250000 0.351970 Zn\n0.774114 0.750000 0.648029 Zn\n0.735260 0.250000 0.590252 P\n0.264739 0.750000 0.409747 P\n0.310599 0.250000 0.041603 C\n0.689401 0.750000 0.958397 C\n0.510210 0.750000 0.834278 O\n0.845614 0.059863 0.693349 O\n0.845614 0.440137 0.693349 O\n0.416879 0.250000 0.575975 O\n0.173140 0.750000 0.576770 O\n0.826860 0.250000 0.423229 O\n0.056702 0.250000 0.061634 O\n0.154386 0.559863 0.306651 O\n0.154386 0.940137 0.306651 O\n0.489790 0.250000 0.165721 O\n0.604455 0.750000 0.098545 O\n0.395545 0.250000 0.901454 O\n0.583121 0.750000 0.424024 O\n0.943298 0.750000 0.938365 O\n",
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"formula_full": "Li6 Zn2 P2 C2 O14",
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{
"id": "jvasp-40668",
"created_at": "2022-09-04T14:37:58.684554Z",
"updated_at": "2022-09-04T14:37:58.684573Z",
"structure_string": "Li4 V2 H4 O2 F10\n1.0\n5.793814 -0.286755 0.058545\n1.934168 4.835033 0.134413\n0.707636 0.447280 7.653552\nLi V H O F\n4 2 4 2 10\ndirect\n0.703310 0.784445 0.445441 Li\n0.774529 0.667660 0.027625 Li\n0.236341 0.334982 -0.034192 Li\n0.307687 0.218153 0.547984 Li\n0.766147 0.226933 0.750044 V\n0.244779 0.775664 0.243384 V\n0.209468 0.909875 0.812112 H\n0.159748 0.805155 0.634473 H\n0.851202 0.197461 0.358981 H\n0.801455 0.092783 0.181337 H\n0.885303 0.032611 0.293046 O\n0.125649 0.970023 0.700387 O\n0.385823 0.001129 0.356027 F\n0.267964 0.970258 0.015761 F\n0.924873 0.448065 0.849520 F\n0.211242 0.590351 0.474964 F\n0.435666 0.457928 0.801406 F\n0.575229 0.544620 0.191983 F\n0.799660 0.412254 0.518453 F\n0.085998 0.554577 0.143895 F\n0.742961 0.032361 0.977665 F\n0.625164 0.001419 0.637399 F\n",
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{
"id": "jvasp-43669",
"created_at": "2022-09-04T14:37:50.890960Z",
"updated_at": "2022-09-04T14:37:50.890980Z",
"structure_string": "Li4 V3 Ni3 W2 O16\n1.0\n5.850239 0.001296 -0.000374\n-2.923995 5.064505 -0.000008\n0.000624 0.000364 9.698080\nLi V Ni W O\n4 3 3 2 16\ndirect\n0.323794 0.661908 0.901600 Li\n0.005891 0.002956 0.986945 Li\n0.003147 0.001586 0.490023 Li\n0.662620 0.331321 0.405968 Li\n0.182954 0.829158 0.218914 V\n0.182956 0.353816 0.218914 V\n0.352580 0.176301 0.727153 V\n0.823963 0.656568 0.712187 Ni\n0.823964 0.167417 0.712187 Ni\n0.659874 0.829947 0.212809 Ni\n0.336515 0.668269 0.496063 W\n0.680710 0.340363 0.990876 W\n0.350399 0.175212 0.098357 O\n0.840635 0.661994 0.087466 O\n0.636156 0.318089 0.607235 O\n0.501303 0.031888 0.853918 O\n0.501305 0.469437 0.853919 O\n0.660428 0.830227 0.582906 O\n0.472541 0.512567 0.346507 O\n0.035022 0.517522 0.346790 O\n0.175477 0.343220 0.588166 O\n0.014067 0.007045 0.797181 O\n0.012451 0.006236 0.299495 O\n0.319435 0.659727 0.101734 O\n0.953132 0.476577 0.848392 O\n0.175480 0.832281 0.588165 O\n0.472540 0.959995 0.346507 O\n0.840634 0.178662 0.087466 O\n",
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"density_atomic": 0.09743300809165689,
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"formula_full": "Li4 V3 Ni3 W2 O16",
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{
"id": "jvasp-28991",
"created_at": "2022-09-04T14:37:39.963136Z",
"updated_at": "2022-09-04T14:37:39.963149Z",
"structure_string": "Te2 Mo1 W3 Se2 S4\n1.0\n3.320941 -0.000000 -0.000000\n-1.660471 2.876254 0.000121\n-0.000000 0.001615 38.755253\nTe Mo W Se S\n2 1 3 2 4\ndirect\n0.333269 0.666537 0.708422 Te\n0.333265 0.666531 0.609665 Te\n0.666818 0.333637 0.281782 Mo\n0.333272 0.666545 0.093901 W\n0.333312 0.666625 0.468094 W\n0.666671 0.333342 0.659197 W\n0.666743 0.333486 0.424547 Se\n0.666745 0.333488 0.511429 Se\n0.333297 0.666596 0.321056 S\n0.666648 0.333296 0.054651 S\n0.666648 0.333296 0.133531 S\n0.333303 0.666607 0.242475 S\n",
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"formula_full": "Te2 Mo1 W3 Se2 S4",
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{
"id": "jvasp-52768",
"created_at": "2022-09-04T14:37:34.541351Z",
"updated_at": "2022-09-04T14:37:34.541376Z",
"structure_string": "K2 Na1 V1 O1 F5\n1.0\n5.080995 0.028838 2.909968\n1.700462 4.809633 2.945287\n-0.020392 0.028838 5.855254\nK Na V O F\n2 1 1 1 5\ndirect\n0.255170 0.244830 0.255170 K\n0.755171 0.744830 0.755170 K\n0.503600 0.496400 0.503600 Na\n0.018775 0.981224 0.018776 V\n0.220906 0.779094 0.220906 O\n0.226291 0.239271 0.760729 F\n0.760730 0.239271 0.226291 F\n0.226291 0.773709 0.760729 F\n0.760730 0.773709 0.226291 F\n0.772339 0.227662 0.772338 F\n",
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{
"id": "jvasp-23881",
"created_at": "2022-09-04T14:37:40.533745Z",
"updated_at": "2022-09-04T14:37:40.533776Z",
"structure_string": "K8 Al6 Si6 Cl2 O24\n1.0\n9.347795 0.000000 -0.000000\n-0.000000 9.347795 -0.000000\n0.000000 -0.000000 9.347795\nK Al Si Cl O\n8 6 6 2 24\ndirect\n0.313524 0.313524 0.686477 K\n0.813524 0.813524 0.186476 K\n0.686477 0.313524 0.313524 K\n0.813524 0.186476 0.813524 K\n0.313524 0.686477 0.313524 K\n0.186476 0.186476 0.186476 K\n0.686477 0.686477 0.686477 K\n0.186476 0.813524 0.813524 K\n0.750000 0.500000 0.000000 Al\n0.000000 0.750000 0.500000 Al\n0.000000 0.250000 0.500000 Al\n0.250000 0.500000 0.000000 Al\n0.500000 0.000000 0.750000 Al\n0.500000 0.000000 0.250000 Al\n0.250000 0.000000 0.500000 Si\n0.500000 0.750000 0.000000 Si\n0.500000 0.250000 0.000000 Si\n0.000000 0.500000 0.250000 Si\n0.000000 0.500000 0.750000 Si\n0.750000 0.000000 0.500000 Si\n0.500000 0.500000 0.500000 Cl\n0.000000 0.000000 0.000000 Cl\n0.346357 0.023151 0.644445 O\n0.023151 0.355555 0.653643 O\n0.976850 0.355555 0.346357 O\n0.644445 0.346357 0.023151 O\n0.355555 0.653643 0.023151 O\n0.476850 0.153643 0.144445 O\n0.144445 0.476850 0.153643 O\n0.855556 0.523151 0.153643 O\n0.476850 0.846357 0.855556 O\n0.855556 0.476850 0.846357 O\n0.523151 0.846357 0.144445 O\n0.653643 0.976850 0.644445 O\n0.144445 0.523151 0.846357 O\n0.153643 0.855556 0.523151 O\n0.846357 0.144445 0.523151 O\n0.846357 0.855556 0.476850 O\n0.355555 0.346357 0.976850 O\n0.644445 0.653643 0.976850 O\n0.023151 0.644445 0.346357 O\n0.976850 0.644445 0.653643 O\n0.653643 0.023151 0.355555 O\n0.153643 0.144445 0.476850 O\n0.523151 0.153643 0.855556 O\n0.346357 0.976850 0.355555 O\n",
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{
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"created_at": "2022-09-04T14:37:59.374524Z",
"updated_at": "2022-09-04T14:37:59.374546Z",
"structure_string": "Na4 Sm2 P2 C2 O14\n1.0\n0.000000 5.083361 -0.034965\n7.042960 0.000000 0.000000\n0.000000 -0.066064 -9.461473\nNa Sm P C O\n4 2 2 2 14\ndirect\n0.243767 0.489047 0.202720 Na\n0.243767 0.010953 0.202720 Na\n0.756234 0.510953 0.797280 Na\n0.756234 0.989047 0.797280 Na\n0.776258 0.750000 0.387433 Sm\n0.223743 0.250000 0.612568 Sm\n0.706692 0.250000 0.406260 P\n0.293308 0.750000 0.593741 P\n0.747690 0.750000 0.089333 C\n0.252311 0.250000 0.910668 C\n0.456786 0.250000 0.823938 O\n0.156899 0.929313 0.651525 O\n0.156899 0.570687 0.651525 O\n0.731863 0.250000 0.572383 O\n0.593459 0.750000 0.623849 O\n0.406542 0.250000 0.376152 O\n0.975996 0.750000 0.152782 O\n0.843101 0.429313 0.348475 O\n0.843101 0.070687 0.348475 O\n0.543214 0.750000 0.176062 O\n0.024004 0.250000 0.847219 O\n0.279794 0.250000 0.043060 O\n0.268138 0.750000 0.427617 O\n0.720207 0.750000 0.956940 O\n",
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{
"id": "jvasp-28686",
"created_at": "2022-09-04T14:37:49.229395Z",
"updated_at": "2022-09-04T14:37:49.229422Z",
"structure_string": "Te2 Mo3 W1 Se4 S2\n1.0\n3.348116 0.000000 0.000000\n-1.674058 2.899548 -0.000307\n0.000000 -0.003783 35.741665\nTe Mo W Se S\n2 3 1 4 2\ndirect\n0.333333 0.666666 0.332459 Te\n0.333190 0.666381 0.226051 Te\n0.333061 0.666122 0.091608 Mo\n0.333480 0.666960 0.473988 Mo\n0.666596 0.333190 0.279282 Mo\n0.666868 0.333736 0.658064 W\n0.333606 0.667212 0.704879 Se\n0.666764 0.333526 0.427341 Se\n0.666868 0.333732 0.520608 Se\n0.333461 0.666923 0.611196 Se\n0.666341 0.332680 0.049187 S\n0.666441 0.332881 0.134086 S\n",
"nsites": 12,
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"elements": [
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"volume": 346.98090383298285,
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{
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"created_at": "2022-09-04T14:37:40.437075Z",
"updated_at": "2022-09-04T14:37:40.437100Z",
"structure_string": "Ba1 Pb2 C2 O6 F2\n1.0\n4.924220 -0.022563 6.705105\n2.181344 4.414768 6.705105\n-0.036502 -0.022563 8.318956\nBa Pb C O F\n1 2 2 6 2\ndirect\n0.000000 0.000000 0.000000 Ba\n0.214478 0.214479 0.214478 Pb\n0.785521 0.785523 0.785523 Pb\n0.431161 0.431162 0.431162 C\n0.568838 0.568840 0.568839 C\n0.719179 0.288600 0.288600 O\n0.280820 0.711402 0.711401 O\n0.288599 0.288600 0.719179 O\n0.711400 0.711402 0.280822 O\n0.711400 0.280822 0.711401 O\n0.288599 0.719180 0.288600 O\n0.311364 0.311365 0.311365 F\n0.688635 0.688637 0.688636 F\n",
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{
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"created_at": "2022-09-04T14:37:05.117553Z",
"updated_at": "2022-09-04T14:37:05.117577Z",
"structure_string": "Rb2 Fe1 Cu1 C6 N6\n1.0\n6.295837 0.000000 3.634903\n2.098612 5.935771 3.634903\n-0.000000 0.000000 7.269806\nRb Fe Cu C N\n2 1 1 6 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 Fe\n0.500000 0.500000 0.500000 Cu\n0.182579 0.817421 0.182579 C\n0.817421 0.182579 0.817421 C\n0.182579 0.817421 0.817421 C\n0.817421 0.817421 0.182578 C\n0.817421 0.182579 0.182578 C\n0.182579 0.182579 0.817421 C\n0.703095 0.703095 0.296905 N\n0.296905 0.703095 0.703095 N\n0.703095 0.296905 0.703095 N\n0.296905 0.703095 0.296905 N\n0.703095 0.296905 0.296905 N\n0.296905 0.296905 0.703095 N\n",
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{
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"created_at": "2022-09-04T14:37:05.008152Z",
"updated_at": "2022-09-04T14:37:05.008178Z",
"structure_string": "Sr2 Zn1 Cu2 S2 O2\n1.0\n3.933188 0.000000 -0.867707\n-0.191427 3.928527 -0.867707\n-0.003961 -0.004158 9.330175\nSr Zn Cu S O\n2 1 2 2 2\ndirect\n0.592244 0.592245 0.184487 Sr\n0.407756 0.407756 0.815512 Sr\n0.000000 0.000000 0.000000 Zn\n0.750000 0.250000 0.499999 Cu\n0.250000 0.750000 0.499999 Cu\n0.827657 0.827658 0.655314 S\n0.172342 0.172342 0.344685 S\n0.500000 -0.000000 -0.000000 O\n-0.000000 0.500000 -0.000000 O\n",
"nsites": 9,
"nelements": 5,
"elements": [
"Sr",
"Zn",
"Cu",
"S",
"O"
],
"chemical_system": "Cu-O-S-Sr-Zn",
"density": 5.34400027289466,
"density_atomic": 0.06244012800224206,
"volume": 144.13807735430706,
"volume_molar": 9.64466434114895,
"formula_full": "Sr2 Zn1 Cu2 S2 O2",
"formula_reduced": "Sr2ZnCu2(SO)2",
"formula_anonymous": "AB2C2D2E2",
"energy_above_hull": 0.4852567688888887,
"spacegroup": 139
}
]
}