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{
"id": "jvasp-44392",
"created_at": "2022-09-04T14:38:12.384043Z",
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"structure_string": "Na4 Mn2 C2 S2 O14\n1.0\n0.000000 5.233973 -0.005974\n6.771147 0.000000 0.000000\n0.000000 -0.029287 -8.991181\nNa Mn C S O\n4 2 2 2 14\ndirect\n0.774094 0.495650 0.209150 Na\n0.774094 0.004351 0.209150 Na\n0.225905 0.504351 0.790850 Na\n0.225905 0.995650 0.790850 Na\n0.230720 0.250000 0.363144 Mn\n0.769279 0.750000 0.636856 Mn\n0.285722 0.250000 0.077694 C\n0.714277 0.750000 0.922305 C\n0.278262 0.750000 0.419908 S\n0.721737 0.250000 0.580091 S\n0.527330 0.750000 0.823324 O\n0.813517 0.072148 0.659010 O\n0.813517 0.427853 0.659010 O\n0.179955 0.750000 0.575700 O\n0.434574 0.250000 0.573733 O\n0.565425 0.750000 0.426266 O\n0.056533 0.250000 0.134701 O\n0.186482 0.572148 0.340990 O\n0.186482 0.927853 0.340990 O\n0.472668 0.250000 0.176675 O\n0.943465 0.750000 0.865299 O\n0.670967 0.750000 0.060621 O\n0.820044 0.250000 0.424300 O\n0.329031 0.250000 0.939379 O\n",
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{
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"structure_string": "Li4 V2 As2 C2 O14\n1.0\n0.000000 5.011166 0.017022\n6.526315 0.000000 0.000000\n0.000000 -0.488936 -8.603267\nLi V As C O\n4 2 2 2 14\ndirect\n0.780411 0.489647 0.207378 Li\n0.780411 0.010352 0.207378 Li\n0.219589 0.510352 0.792623 Li\n0.219589 0.989647 0.792623 Li\n0.204544 0.250000 0.332315 V\n0.795456 0.749999 0.667685 V\n0.286857 0.749999 0.415914 As\n0.713143 0.250000 0.584087 As\n0.275042 0.250000 0.048701 C\n0.724959 0.749999 0.951300 C\n0.526676 0.749999 0.842629 O\n0.827205 0.044863 0.693363 O\n0.827205 0.455136 0.693363 O\n0.165386 0.749999 0.600109 O\n0.369363 0.250000 0.554005 O\n0.630637 0.749999 0.445995 O\n0.037263 0.250000 0.104423 O\n0.172795 0.544863 0.306638 O\n0.172795 0.955136 0.306638 O\n0.473325 0.250000 0.157372 O\n0.962737 0.749999 0.895578 O\n0.687721 0.749999 0.095097 O\n0.834614 0.250000 0.399892 O\n0.312280 0.250000 0.904904 O\n",
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{
"id": "jvasp-44537",
"created_at": "2022-09-04T14:38:30.362318Z",
"updated_at": "2022-09-04T14:38:30.362343Z",
"structure_string": "K4 Sc2 P2 C2 O14\n1.0\n0.000000 5.615606 -0.004663\n6.854495 0.000000 0.000000\n0.000000 -0.156954 -9.769782\nK Sc P C O\n4 2 2 2 14\ndirect\n0.238284 0.477936 0.227981 K\n0.238284 0.022064 0.227981 K\n0.761717 0.522063 0.772018 K\n0.761717 0.977936 0.772018 K\n0.779519 0.749999 0.365891 Sc\n0.220482 0.250000 0.634108 Sc\n0.717411 0.250000 0.434106 P\n0.282590 0.749999 0.565893 P\n0.715351 0.749999 0.103033 C\n0.284651 0.250000 0.896967 C\n0.457012 0.250000 0.805734 O\n0.223847 0.936458 0.647828 O\n0.223847 0.563541 0.647828 O\n0.865485 0.250000 0.570186 O\n0.554460 0.749999 0.532026 O\n0.445541 0.250000 0.467974 O\n0.928792 0.749999 0.160141 O\n0.776154 0.436458 0.352171 O\n0.776154 0.063541 0.352171 O\n0.542989 0.749999 0.194265 O\n0.071210 0.250000 0.839859 O\n0.323999 0.250000 0.023250 O\n0.134517 0.749999 0.429813 O\n0.676002 0.749999 0.976749 O\n",
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{
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"created_at": "2022-09-04T14:38:16.412983Z",
"updated_at": "2022-09-04T14:38:16.413008Z",
"structure_string": "Li4 Mn2 C2 S2 O14\n1.0\n0.000000 4.816383 -0.036498\n6.387049 0.000000 0.000000\n0.000000 -1.197119 -9.063637\nLi Mn C S O\n4 2 2 2 14\ndirect\n0.783249 0.483267 0.167661 Li\n0.783249 0.016733 0.167661 Li\n0.216751 0.983267 0.832340 Li\n0.216751 0.516733 0.832340 Li\n0.255951 0.250000 0.366196 Mn\n0.744049 0.750000 0.633804 Mn\n0.272606 0.250000 0.070967 C\n0.727393 0.750000 0.929034 C\n0.234101 0.750000 0.396643 S\n0.765898 0.250000 0.603357 S\n0.518788 0.750000 0.820228 O\n0.873913 0.063256 0.687940 O\n0.873913 0.436744 0.687940 O\n0.149881 0.750000 0.546567 O\n0.453301 0.250000 0.586722 O\n0.546698 0.750000 0.413278 O\n0.021577 0.250000 0.107482 O\n0.126086 0.563256 0.312060 O\n0.126086 0.936745 0.312060 O\n0.481212 0.250000 0.179773 O\n0.978422 0.750000 0.892519 O\n0.677366 0.750000 0.063334 O\n0.850118 0.250000 0.453434 O\n0.322633 0.250000 0.936666 O\n",
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{
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"structure_string": "Ba2 Sr2 Mg2 Si4 O14\n1.0\n8.155322 -0.000000 0.000000\n0.000000 5.298872 0.089848\n-0.000000 -0.006828 8.161398\nBa Sr Mg Si O\n2 2 2 4 14\ndirect\n0.166536 0.487531 0.088912 Ba\n0.666536 0.512468 0.911088 Ba\n0.833375 0.495831 0.416141 Sr\n0.333375 0.504168 0.583860 Sr\n0.500232 0.997891 0.252667 Mg\n0.000232 0.002108 0.747333 Mg\n0.637837 0.054991 0.600492 Si\n0.137837 0.945008 0.399508 Si\n0.361564 0.043472 0.876397 Si\n0.861564 0.956528 0.123604 Si\n0.139428 0.250273 0.405131 O\n0.639428 0.749726 0.594869 O\n0.809534 0.188541 0.661166 O\n0.309534 0.811458 0.338835 O\n0.193348 0.190515 0.818508 O\n0.693348 0.809484 0.181493 O\n0.499533 0.151982 0.739283 O\n0.422601 0.164866 0.050398 O\n0.077996 0.793609 0.566730 O\n0.577995 0.206390 0.433271 O\n0.358015 0.738374 0.871835 O\n0.999532 0.848017 0.260718 O\n0.922601 0.835133 0.949603 O\n0.858015 0.261625 0.128165 O\n",
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{
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"created_at": "2022-09-04T14:38:45.024012Z",
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"structure_string": "Li4 V2 As2 C2 O14\n1.0\n5.009046 -0.015142 -0.000001\n0.542236 8.596705 0.000072\n0.000014 0.000047 6.525696\nLi V As C O\n4 2 2 2 14\ndirect\n0.219730 0.207444 0.510356 Li\n0.219730 0.207443 0.989638 Li\n0.780279 0.792564 0.489640 Li\n0.780280 0.792563 0.010365 Li\n0.204541 0.667744 0.250000 V\n0.795460 0.332254 0.750001 V\n0.713029 0.415818 0.250000 As\n0.286973 0.584182 0.750000 As\n0.724827 0.048566 0.750001 C\n0.275172 0.951435 0.249999 C\n0.827161 0.306528 0.455151 O\n0.827144 0.306525 0.044852 O\n0.630877 0.554089 0.749993 O\n0.369120 0.445908 0.250008 O\n0.834489 0.600109 0.249990 O\n0.165510 0.399889 0.750010 O\n0.687473 0.904726 0.749999 O\n0.526508 0.157285 0.749997 O\n0.037273 0.895716 0.249993 O\n0.962726 0.104282 0.750008 O\n0.172838 0.693471 0.544850 O\n0.312524 0.095273 0.250001 O\n0.473491 0.842715 0.250003 O\n0.172856 0.693473 0.955149 O\n",
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{
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"structure_string": "Ba4 Mn2 Ni2 Cl2 F14\n1.0\n5.862556 0.000000 0.000000\n-0.000000 7.358345 2.152924\n-0.000000 0.012015 8.940619\nBa Mn Ni Cl F\n4 2 2 2 14\ndirect\n0.250000 0.700565 0.070756 Ba\n0.750000 0.299436 0.929243 Ba\n0.750000 0.328405 0.410086 Ba\n0.250000 0.671596 0.589914 Ba\n0.250000 0.170187 0.732837 Mn\n0.750000 0.829815 0.267162 Mn\n0.750000 0.810133 0.826485 Ni\n0.250000 0.189868 0.173515 Ni\n0.250000 0.121695 0.459422 Cl\n0.750000 0.878306 0.540577 Cl\n0.998416 0.362754 0.653191 F\n0.501584 0.362754 0.653191 F\n0.750000 0.746975 0.065807 F\n-0.000917 0.010594 0.170500 F\n0.498416 0.637247 0.346808 F\n0.500917 0.010594 0.170500 F\n0.499083 0.989408 0.829499 F\n0.000917 0.989408 0.829499 F\n0.994278 0.622051 0.842189 F\n0.494277 0.377950 0.157811 F\n0.250000 0.253026 0.934192 F\n0.001584 0.637247 0.346808 F\n0.505723 0.622051 0.842189 F\n0.005723 0.377950 0.157811 F\n",
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"structure_string": "Li4 Fe2 B2 As2 O14\n1.0\n6.232686 -0.000000 0.000000\n0.000000 5.066615 0.310448\n-0.000000 0.046460 8.624091\nLi Fe B As O\n4 2 2 2 14\ndirect\n0.022282 0.768857 0.804264 Li\n0.477718 0.768857 0.804264 Li\n0.522283 0.231144 0.195736 Li\n0.977718 0.231144 0.195736 Li\n0.250000 0.208039 0.681233 Fe\n0.750000 0.791961 0.318767 Fe\n0.250000 0.270465 0.951366 B\n0.750000 0.729536 0.048634 B\n0.750000 0.282470 0.570783 As\n0.250000 0.717531 0.429217 As\n0.750000 0.531240 0.173659 O\n0.045073 0.819574 0.304810 O\n0.454928 0.819574 0.304810 O\n0.750000 0.141410 0.395267 O\n0.250000 0.379069 0.474474 O\n0.750000 0.620932 0.525526 O\n0.250000 0.026660 0.880687 O\n0.545073 0.180426 0.695190 O\n0.954928 0.180426 0.695190 O\n0.250000 0.468761 0.826341 O\n0.750000 0.973341 0.119313 O\n0.750000 0.693066 0.898807 O\n0.250000 0.858591 0.604733 O\n0.250000 0.306935 0.101194 O\n",
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"structure_string": "Na4 Fe2 As2 C2 O14\n1.0\n0.000000 5.252936 -0.032520\n6.770586 0.000000 0.000000\n0.000000 -0.074676 -9.018140\nNa Fe As C O\n4 2 2 2 14\ndirect\n0.771793 0.497818 0.216392 Na\n0.771793 0.002182 0.216392 Na\n0.228207 0.502182 0.783608 Na\n0.228207 0.997819 0.783608 Na\n0.215107 0.250000 0.352721 Fe\n0.784893 0.750000 0.647279 Fe\n0.290868 0.750000 0.422891 As\n0.709132 0.250000 0.577109 As\n0.282627 0.250000 0.072599 C\n0.717373 0.750000 0.927401 C\n0.536981 0.750000 0.825070 O\n0.798323 0.045343 0.674837 O\n0.798323 0.454658 0.674837 O\n0.157138 0.750000 0.597168 O\n0.379580 0.250000 0.551559 O\n0.620420 0.750000 0.448441 O\n0.053030 0.250000 0.127167 O\n0.201677 0.545343 0.325163 O\n0.201677 0.954658 0.325163 O\n0.463019 0.250000 0.174930 O\n0.946970 0.750000 0.872833 O\n0.667832 0.750000 0.063853 O\n0.842862 0.250000 0.402832 O\n0.332168 0.250000 0.936147 O\n",
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{
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"updated_at": "2022-09-04T14:38:51.961942Z",
"structure_string": "Ca1 Nb2 Cu1 Br1 O7\n1.0\n3.933525 0.000000 0.000000\n0.000000 3.933525 0.000000\n-0.000000 -0.000000 11.552651\nCa Nb Cu Br O\n1 2 1 1 7\ndirect\n0.000000 0.000000 0.000000 Ca\n0.499999 0.499999 0.815936 Nb\n0.499999 0.499999 0.184064 Nb\n0.499999 0.499999 0.500000 Cu\n0.000000 0.000000 0.500000 Br\n-0.000000 0.499999 0.152214 O\n0.499999 -0.000000 0.152214 O\n0.499999 0.499999 0.344749 O\n0.499999 -0.000000 0.847786 O\n-0.000000 0.499999 0.847786 O\n0.499999 0.499999 0.655251 O\n0.499999 0.499999 -0.000000 O\n",
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{
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"structure_string": "Na4 Cr2 C2 S2 O14\n1.0\n0.000000 5.076371 0.036773\n7.240806 0.000000 0.000000\n0.000000 -0.171189 -8.657943\nNa Cr C S O\n4 2 2 2 14\ndirect\n0.758795 -0.002054 0.218458 Na\n0.758795 0.502054 0.218458 Na\n0.241205 0.497947 0.781542 Na\n0.241205 0.002054 0.781542 Na\n0.215417 0.250000 0.365641 Cr\n0.784582 0.750000 0.634359 Cr\n0.278559 0.250000 0.085455 C\n0.721441 0.750000 0.914545 C\n0.280387 0.750000 0.396838 S\n0.719612 0.250000 0.603162 S\n0.525681 0.750000 0.810652 O\n0.798591 0.082226 0.687580 O\n0.798591 0.417774 0.687580 O\n0.162179 0.750000 0.554296 O\n0.422863 0.250000 0.577152 O\n0.577136 0.750000 0.422848 O\n0.046374 0.250000 0.149335 O\n0.201409 0.582226 0.312421 O\n0.201409 0.917775 0.312421 O\n0.474319 0.250000 0.189348 O\n0.953625 0.750000 0.850665 O\n0.687818 0.750000 0.057533 O\n0.837820 0.250000 0.445704 O\n0.312181 0.250000 0.942467 O\n",
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"volume": 318.19458135023257,
"volume_molar": 7.984218991501547,
"formula_full": "Na4 Cr2 C2 S2 O14",
"formula_reduced": "Na2CrCSO7",
"formula_anonymous": "ABCD2E7",
"energy_above_hull": 2.7261691583333327,
"spacegroup": 11
},
{
"id": "jvasp-30308",
"created_at": "2022-09-04T14:38:29.869911Z",
"updated_at": "2022-09-04T14:38:29.869931Z",
"structure_string": "Na4 Dy2 P2 C2 O14\n1.0\n9.393520 0.000000 -0.193788\n0.000000 6.972251 0.000000\n0.014736 0.000000 5.028516\nNa Dy P C O\n4 2 2 2 14\ndirect\n0.208504 0.488108 0.233576 Na\n0.208504 0.011891 0.233576 Na\n0.791497 0.511891 0.766424 Na\n0.791497 0.988108 0.766424 Na\n0.374876 0.750000 0.771703 Dy\n0.625124 0.250000 0.228297 Dy\n0.411528 0.250000 0.695567 P\n0.588472 0.750000 0.304433 P\n0.082745 0.750000 0.730700 C\n0.917255 0.250000 0.269301 C\n0.829525 0.250000 0.472092 O\n0.654688 0.931979 0.185020 O\n0.654688 0.568021 0.185020 O\n0.576639 0.250000 0.755457 O\n0.604582 0.750000 0.613277 O\n0.395418 0.250000 0.386723 O\n0.147119 0.750000 0.963696 O\n0.345313 0.431979 0.814981 O\n0.345313 0.068021 0.814981 O\n0.170475 0.750000 0.527909 O\n0.852881 0.250000 0.036304 O\n0.050481 0.250000 0.300742 O\n0.423362 0.750000 0.244543 O\n0.949519 0.750000 0.699259 O\n",
"nsites": 24,
"nelements": 5,
"elements": [
"Na",
"Dy",
"P",
"C",
"O"
],
"chemical_system": "C-Dy-Na-O-P",
"density": 3.6649496136555193,
"density_atomic": 0.07286916162512419,
"volume": 329.35743275692033,
"volume_molar": 8.264320085060037,
"formula_full": "Na4 Dy2 P2 C2 O14",
"formula_reduced": "Na2DyPCO7",
"formula_anonymous": "ABCD2E7",
"energy_above_hull": 2.4244370416666667,
"spacegroup": 11
}
]
}