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{
"id": "jvasp-44535",
"created_at": "2022-09-04T14:38:30.412160Z",
"updated_at": "2022-09-04T14:38:30.412191Z",
"structure_string": "Li6 Yb2 P2 C2 O14\n1.0\n0.000000 4.902428 -0.189595\n6.550561 0.000000 0.000000\n0.000000 0.295058 -8.655568\nYb Li P C O\n2 6 2 2 14\ndirect\n0.067211 0.221442 0.707168 Yb\n0.932789 0.721442 0.292832 Yb\n-0.000018 0.524204 0.984943 Li\n0.472043 0.853787 0.845673 Li\n0.583807 0.501813 0.550812 Li\n0.416194 0.001813 0.449188 Li\n0.527958 0.353787 0.154326 Li\n0.000018 0.024204 0.015057 Li\n-0.025377 0.263057 0.308423 P\n0.025377 0.763057 0.691578 P\n0.556657 0.249834 0.855632 C\n0.443344 0.749834 0.144367 C\n0.142293 0.401967 0.189907 O\n0.885441 0.061982 0.233588 O\n0.415697 0.792073 0.291706 O\n0.713330 0.389397 0.356208 O\n0.143161 0.217180 0.448063 O\n0.856839 0.717180 0.551936 O\n0.755233 0.283255 0.942987 O\n0.584303 0.292074 0.708293 O\n0.114559 0.561982 0.766411 O\n0.857707 0.901967 0.810093 O\n0.334015 0.165403 0.912798 O\n0.665985 0.665403 0.087202 O\n0.286670 0.889397 0.643792 O\n0.244767 0.783255 0.057013 O\n",
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{
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"structure_string": "Nb4 Zn6 O16\n1.0\n5.269118 -0.005529 -0.017813\n-0.000000 5.688133 -1.765755\n-0.034128 0.010004 10.076867\nNb Zn O\n4 6 16\ndirect\n0.762385 0.277914 0.228382 Nb\n0.237615 0.722085 0.771618 Nb\n0.262385 0.950467 0.228382 Nb\n0.737615 0.049532 0.771618 Nb\n0.763090 0.874410 0.439315 Zn\n0.736910 0.435094 0.560685 Zn\n0.263090 0.564904 0.439315 Zn\n0.236910 0.125588 0.560685 Zn\n0.750000 0.653017 -0.000000 Zn\n0.250000 0.346982 -0.000000 Zn\n0.368203 0.451069 0.613713 O\n0.131797 0.837356 0.386286 O\n0.940267 0.718762 0.641043 O\n0.915152 0.436933 0.116893 O\n0.440267 0.922279 0.641043 O\n0.868203 0.162643 0.613713 O\n0.631797 0.548929 0.386287 O\n0.076546 0.046636 0.863221 O\n0.423454 0.183414 0.136779 O\n0.923454 0.953363 0.136778 O\n0.576546 0.816585 0.863221 O\n0.415152 0.679959 0.116893 O\n0.084848 0.563065 0.883107 O\n0.584848 0.320040 0.883107 O\n0.059733 0.281236 0.358957 O\n0.559733 0.077720 0.358957 O\n",
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"formula_full": "Nb4 Zn6 O16",
"formula_reduced": "Nb2Zn3O8",
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{
"id": "jvasp-57344",
"created_at": "2022-09-04T14:38:16.505532Z",
"updated_at": "2022-09-04T14:38:16.505556Z",
"structure_string": "Mn6 P4 O16\n1.0\n0.000000 5.272623 -0.020696\n6.690621 0.000000 0.000000\n0.000000 -4.437952 -8.896605\nMn P O\n6 4 16\ndirect\n0.781979 0.654270 0.874516 Mn\n0.218020 0.345730 0.125484 Mn\n0.781979 0.845730 0.374516 Mn\n0.500000 0.500000 0.500000 Mn\n0.218020 0.154270 0.625484 Mn\n0.500000 0.000000 0.000000 Mn\n0.843645 0.336255 0.305802 P\n0.843644 0.163745 0.805802 P\n0.156355 0.836255 0.194198 P\n0.156355 0.663745 0.694198 P\n0.131192 0.657225 0.089098 O\n0.737309 0.981733 0.863325 O\n0.262691 0.018267 0.136675 O\n0.737309 0.518267 0.363325 O\n0.370180 0.794491 0.359171 O\n0.629819 0.205509 0.640829 O\n0.143399 0.374371 0.315789 O\n0.262691 0.481733 0.636675 O\n0.868807 0.342775 0.910902 O\n0.370180 0.705509 0.859171 O\n0.629820 0.294491 0.140829 O\n0.131192 0.842775 0.589098 O\n0.856601 0.625629 0.684211 O\n0.856601 0.874371 0.184211 O\n0.143399 0.125629 0.815789 O\n0.868807 0.157225 0.410902 O\n",
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],
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"formula_full": "Mn6 P4 O16",
"formula_reduced": "Mn3(PO4)2",
"formula_anonymous": "A2B3C8",
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{
"id": "jvasp-111972",
"created_at": "2022-09-04T14:38:28.445397Z",
"updated_at": "2022-09-04T14:38:28.445424Z",
"structure_string": "Li4 Mn2 P4 O16\n1.0\n9.904947 0.026929 0.125222\n0.008564 5.680759 0.164063\n-0.013456 0.017880 4.677858\nLi Mn P O\n4 2 4 16\ndirect\n-0.000000 -0.000000 0.000000 Li\n0.230582 0.750042 0.465294 Li\n0.500000 0.500000 0.500000 Li\n0.769417 0.249958 0.534706 Li\n0.278774 0.255304 0.988553 Mn\n0.721225 0.744697 0.011446 Mn\n0.898462 0.745662 0.587349 P\n0.588814 0.242540 0.067171 P\n0.101537 0.254338 0.412650 P\n0.411185 0.757461 0.932828 P\n0.559327 0.748681 0.802202 O\n0.822711 0.952697 0.750604 O\n0.816557 0.542717 0.746440 O\n0.659710 0.458673 0.214059 O\n0.661110 0.020756 0.202984 O\n0.591751 0.258331 0.748076 O\n0.440672 0.251320 0.197798 O\n0.177289 0.047303 0.249396 O\n0.340290 0.541327 0.785940 O\n0.338889 0.979244 0.797015 O\n0.183443 0.457283 0.253560 O\n0.876605 0.753444 0.259983 O\n0.123394 0.246556 0.740017 O\n0.045797 0.756525 0.658736 O\n0.408249 0.741669 0.251924 O\n0.954203 0.243476 0.341264 O\n",
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],
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"formula_full": "Li4 Mn2 P4 O16",
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"formula_anonymous": "AB2C2D8",
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{
"id": "jvasp-44533",
"created_at": "2022-09-04T14:38:30.266384Z",
"updated_at": "2022-09-04T14:38:30.266404Z",
"structure_string": "Li6 Mg2 P2 C2 O14\n1.0\n0.000000 5.011185 0.000118\n6.411563 0.000000 0.000000\n0.000000 -0.309525 -8.312246\nLi Mg P C O\n6 2 2 2 14\ndirect\n0.036285 0.517279 0.002479 Li\n0.417184 0.223996 0.823440 Li\n0.437673 0.388381 0.478832 Li\n0.562327 0.888380 0.521169 Li\n0.582816 0.723996 0.176560 Li\n0.963714 0.017280 -0.002479 Li\n0.050860 0.747757 0.723897 Mg\n0.949140 0.247757 0.276103 Mg\n0.043356 0.747931 0.334119 P\n0.956644 0.247932 0.665882 P\n0.533451 0.739436 0.868873 C\n0.466549 0.239437 0.131127 C\n0.924560 0.559691 0.236410 O\n0.952253 0.939713 0.232958 O\n0.537529 0.247121 0.281921 O\n0.349897 0.726952 0.358358 O\n0.912745 0.762873 0.499574 O\n0.087255 0.262873 0.500426 O\n0.354836 0.719819 0.976585 O\n0.462471 0.747120 0.718079 O\n0.047747 0.439713 0.767042 O\n0.075440 0.059691 0.763590 O\n0.783819 0.753649 0.913590 O\n0.216181 0.253649 0.086410 O\n0.650103 0.226952 0.641642 O\n0.645164 0.219819 0.023415 O\n",
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"formula_full": "Li6 Mg2 P2 C2 O14",
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{
"id": "jvasp-59533",
"created_at": "2022-09-04T14:38:29.378110Z",
"updated_at": "2022-09-04T14:38:29.378140Z",
"structure_string": "Nb8 Cr2 Se16\n1.0\n3.472442 -6.014445 0.000000\n3.472442 6.014445 0.000000\n0.000000 -0.000000 13.270316\nNb Cr Se\n8 2 16\ndirect\n0.000000 0.000000 0.000000 Nb\n0.500000 -0.000000 0.500000 Nb\n-0.000000 0.500000 0.000000 Nb\n0.500000 0.500000 0.000000 Nb\n0.500000 0.500000 0.500000 Nb\n-0.000000 0.500000 0.500000 Nb\n0.500000 -0.000000 0.000000 Nb\n0.000000 0.000000 0.500000 Nb\n0.000000 0.000000 0.250000 Cr\n0.000000 0.000000 0.750000 Cr\n0.668885 0.834443 0.370023 Se\n0.834443 0.165557 0.870023 Se\n0.834443 0.668885 0.870023 Se\n0.333333 0.666667 0.625509 Se\n0.333333 0.666667 0.874492 Se\n0.666667 0.333333 0.374492 Se\n0.165557 0.331114 0.129978 Se\n0.834443 0.668885 0.629978 Se\n0.165557 0.331114 0.370023 Se\n0.165557 0.834443 0.129978 Se\n0.834443 0.165557 0.629978 Se\n0.165557 0.834443 0.370023 Se\n0.331114 0.165557 0.629978 Se\n0.668885 0.834443 0.129978 Se\n0.666667 0.333333 0.125508 Se\n0.331114 0.165557 0.870023 Se\n",
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],
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{
"id": "jvasp-35154",
"created_at": "2022-09-04T14:38:14.943291Z",
"updated_at": "2022-09-04T14:38:14.943302Z",
"structure_string": "K6 Li2 P4 O14\n1.0\n-3.028928 -4.664663 0.000000\n-3.028928 4.664663 0.000000\n0.000000 0.000000 -13.327163\nK Li P O\n6 2 4 14\ndirect\n0.864344 0.864344 0.500000 K\n0.135657 0.135657 0.000000 K\n0.535307 0.221655 0.376491 K\n0.221655 0.535307 0.623509 K\n0.464694 0.778346 0.876491 K\n0.778346 0.464694 0.123509 K\n0.011333 0.988668 0.250000 Li\n0.988668 0.011333 0.750000 Li\n0.443587 0.826530 0.154799 P\n0.826530 0.443587 0.845202 P\n0.173470 0.556414 0.345201 P\n0.556414 0.173470 0.654798 P\n0.745369 0.943295 0.146983 O\n0.303905 0.657019 0.065017 O\n0.657019 0.303905 0.934983 O\n0.696096 0.342982 0.565017 O\n0.342982 0.696096 0.434983 O\n0.943295 0.745369 0.853016 O\n0.964330 0.659443 0.318297 O\n0.056705 0.254632 0.353016 O\n0.340558 0.035670 0.181702 O\n0.035670 0.340558 0.818297 O\n0.659443 0.964330 0.681702 O\n0.379160 0.620841 0.250000 O\n0.254632 0.056705 0.646983 O\n0.620841 0.379160 0.750000 O\n",
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{
"id": "jvasp-40183",
"created_at": "2022-09-04T14:38:16.909107Z",
"updated_at": "2022-09-04T14:38:16.909117Z",
"structure_string": "K4 Cr2 H4 F16\n1.0\n5.263758 0.000077 -0.012906\n0.000410 8.002211 -0.000320\n0.366375 0.000499 8.336375\nK Cr H F\n4 2 4 16\ndirect\n0.570004 0.313258 0.213375 K\n0.430002 0.813264 0.286625 K\n0.569997 0.186737 0.713374 K\n0.429996 0.686743 0.786625 K\n-0.000002 -0.000001 -0.000002 Cr\n-0.000000 0.500001 0.500000 Cr\n0.127356 0.336577 0.947581 H\n0.872645 0.836571 0.552416 H\n0.872647 0.663424 0.052418 H\n0.127353 0.163429 0.447586 H\n0.094328 0.726937 0.535206 F\n0.708556 0.930984 0.911323 F\n0.162425 0.994944 0.802366 F\n0.837578 0.494930 0.697625 F\n0.291447 0.430981 0.588696 F\n0.708152 0.896897 0.561193 F\n0.905670 0.273064 0.464794 F\n0.291442 0.069016 0.088678 F\n0.708553 0.569020 0.411303 F\n0.162424 0.505070 0.302373 F\n0.837580 0.005056 0.197631 F\n0.291835 0.396901 0.938811 F\n0.708164 0.603100 0.061189 F\n0.094335 0.773059 0.035220 F\n0.291847 0.103101 0.438808 F\n0.905663 0.226945 0.964781 F\n",
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{
"id": "jvasp-24984",
"created_at": "2022-09-04T14:38:18.996548Z",
"updated_at": "2022-09-04T14:38:18.996577Z",
"structure_string": "Na4 Cd2 S4 O16\n1.0\n6.167947 -0.001437 2.076695\n0.649808 6.133621 2.076695\n-0.023994 -0.021581 8.649573\nNa Cd S O\n4 2 4 16\ndirect\n0.307457 0.419377 0.436326 Na\n0.692545 0.580622 0.563674 Na\n0.580623 0.692544 0.063675 Na\n0.419378 0.307456 0.936326 Na\n0.933731 0.066269 0.250000 Cd\n0.066270 0.933731 0.750000 Cd\n0.977054 0.403805 0.811015 S\n0.596195 0.022947 0.688986 S\n0.403806 0.977053 0.311015 S\n0.022947 0.596195 0.188986 S\n0.049780 0.228477 0.946739 O\n0.995915 0.687139 0.334403 O\n0.122764 0.580016 0.748566 O\n0.312861 0.004086 0.165598 O\n0.877238 0.419983 0.251435 O\n0.004087 0.312860 0.665597 O\n0.512389 0.254607 0.632965 O\n0.687141 0.995913 0.834403 O\n0.254607 0.512388 0.132965 O\n0.950221 0.771523 0.053261 O\n0.419985 0.877237 0.751435 O\n0.745394 0.487612 0.867036 O\n0.771524 0.950220 0.553261 O\n0.580017 0.122763 0.248566 O\n0.487613 0.745393 0.367036 O\n0.228477 0.049780 0.446740 O\n",
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{
"id": "jvasp-59103",
"created_at": "2022-09-04T14:38:29.035755Z",
"updated_at": "2022-09-04T14:38:29.035766Z",
"structure_string": "Zn6 P4 S16\n1.0\n7.795668 0.000000 -0.000000\n0.000000 7.795668 0.000000\n-0.000000 0.000000 9.207524\nZn P S\n6 4 16\ndirect\n0.000000 0.500000 0.484100 Zn\n0.500000 0.000000 0.515900 Zn\n0.000000 0.500000 0.015900 Zn\n0.500000 0.000000 0.984100 Zn\n0.500000 0.500000 0.000000 Zn\n0.000000 0.000000 0.500000 Zn\n0.243512 0.256488 0.250000 P\n0.256488 0.756488 0.750000 P\n0.756488 0.743512 0.250000 P\n0.743512 0.243512 0.750000 P\n0.233535 0.969721 0.874849 S\n0.530279 0.266465 0.625150 S\n0.469721 0.733535 0.625150 S\n0.266465 0.469721 0.374850 S\n0.733535 0.530279 0.374850 S\n0.030279 0.233535 0.125150 S\n0.766465 0.030279 0.874849 S\n0.747907 0.982304 0.359329 S\n0.982304 0.252093 0.640670 S\n0.017696 0.747907 0.640670 S\n0.252093 0.017696 0.359329 S\n0.517696 0.752093 0.140671 S\n0.247907 0.517696 0.859329 S\n0.482304 0.247907 0.140671 S\n0.969721 0.766465 0.125150 S\n0.752093 0.482304 0.859329 S\n",
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{
"id": "jvasp-54936",
"created_at": "2022-09-04T14:38:30.205530Z",
"updated_at": "2022-09-04T14:38:30.205544Z",
"structure_string": "Ca10 Si4 N12\n1.0\n5.703359 0.009557 0.872170\n2.506630 5.123009 0.872170\n0.002734 0.001709 12.757650\nCa Si N\n10 4 12\ndirect\n0.805266 0.325322 0.000825 Ca\n0.381656 0.618344 0.250000 Ca\n0.239240 0.067335 0.783947 Ca\n0.618343 0.381657 0.750000 Ca\n0.674678 0.194734 0.499175 Ca\n0.325321 0.805267 0.500825 Ca\n0.067335 0.239241 0.283946 Ca\n0.194733 0.674679 0.999175 Ca\n0.760759 0.932665 0.216054 Ca\n0.932664 0.760760 0.716054 Ca\n0.647601 0.906325 0.923661 Si\n0.906324 0.647603 0.423661 Si\n0.352398 0.093676 0.076339 Si\n0.093675 0.352398 0.576339 Si\n0.657406 0.791443 0.062380 N\n0.691667 0.610051 0.351916 N\n0.014584 0.100846 0.627553 N\n0.791442 0.657407 0.562380 N\n0.100846 0.014585 0.127553 N\n0.308332 0.389950 0.648084 N\n0.208557 0.342594 0.437620 N\n0.899153 0.985416 0.872447 N\n0.610050 0.691668 0.851916 N\n0.342592 0.208558 0.937620 N\n0.985415 0.899155 0.372447 N\n0.389949 0.308333 0.148084 N\n",
"nsites": 26,
"nelements": 3,
"elements": [
"Ca",
"Si",
"N"
],
"chemical_system": "Ca-N-Si",
"density": 3.037209500017703,
"density_atomic": 0.06981083470330587,
"volume": 372.4350254584304,
"volume_molar": 8.626369797172504,
"formula_full": "Ca10 Si4 N12",
"formula_reduced": "Ca5(SiN3)2",
"formula_anonymous": "A2B5C6",
"energy_above_hull": 3.2068391384615382,
"spacegroup": 15
},
{
"id": "jvasp-24310",
"created_at": "2022-09-04T14:38:16.155045Z",
"updated_at": "2022-09-04T14:38:16.155069Z",
"structure_string": "U8 Fe1 S17\n1.0\n7.574025 -0.006622 1.280653\n3.142048 6.891548 1.280653\n-0.014703 -0.009446 10.156955\nU Fe S\n8 1 17\ndirect\n0.202525 0.202524 0.546068 U\n0.179252 0.698853 0.703957 U\n0.316107 0.316107 0.017348 U\n0.797476 0.797476 0.453931 U\n0.820749 0.301147 0.296041 U\n0.683894 0.683893 0.982650 U\n0.301148 0.820749 0.296041 U\n0.698854 0.179251 0.703957 U\n0.000000 0.000000 0.000000 Fe\n0.000000 -0.000000 0.500000 S\n0.434928 0.817411 0.537280 S\n0.521604 0.521602 0.830604 S\n0.681145 0.057466 0.976395 S\n0.056420 0.056419 0.777456 S\n0.318856 0.942535 0.023604 S\n0.943581 0.943581 0.222543 S\n0.565074 0.182589 0.462719 S\n0.182590 0.565073 0.462719 S\n0.942535 0.318856 0.023604 S\n0.216505 0.216504 0.277815 S\n0.817412 0.434927 0.537280 S\n0.783497 0.783496 0.722183 S\n0.057467 0.681144 0.976395 S\n0.478398 0.478397 0.169394 S\n0.298453 0.298452 0.758859 S\n0.701548 0.701548 0.241140 S\n",
"nsites": 26,
"nelements": 3,
"elements": [
"U",
"Fe",
"S"
],
"chemical_system": "Fe-S-U",
"density": 7.840755087380552,
"density_atomic": 0.04900529199417631,
"volume": 530.5549450269532,
"volume_molar": 12.288755999486053,
"formula_full": "U8 Fe1 S17",
"formula_reduced": "U8FeS17",
"formula_anonymous": "AB8C17",
"energy_above_hull": 4.051194365384616,
"spacegroup": 12
}
]
}