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{
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{
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{
"id": "jvasp-111981",
"created_at": "2022-09-04T14:38:45.024012Z",
"updated_at": "2022-09-04T14:38:45.024040Z",
"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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"created_at": "2022-09-04T14:38:44.201816Z",
"updated_at": "2022-09-04T14:38:44.201843Z",
"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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{
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"structure_string": "K4 Al2 P2 C2 O14\n1.0\n0.000000 5.411224 -0.031017\n6.577620 0.000000 0.000000\n0.000000 0.040306 -9.572586\nK Al P C O\n4 2 2 2 14\ndirect\n0.244794 0.029202 0.239407 K\n0.244794 0.470798 0.239407 K\n0.755206 0.529202 0.760593 K\n0.755206 0.970798 0.760593 K\n0.770991 0.750000 0.359435 Al\n0.229009 0.250000 0.640566 Al\n0.729859 0.250000 0.437438 P\n0.270141 0.750000 0.562562 P\n0.726743 0.750000 0.110453 C\n0.273257 0.250000 0.889547 C\n0.454059 0.250000 0.795057 O\n0.231789 0.944133 0.651171 O\n0.231789 0.555867 0.651171 O\n0.917678 0.250000 0.559318 O\n0.541668 0.750000 0.504845 O\n0.458332 0.250000 0.495155 O\n0.941123 0.750000 0.173606 O\n0.768211 0.444133 0.348830 O\n0.768211 0.055867 0.348830 O\n0.545941 0.750000 0.204943 O\n0.058877 0.250000 0.826394 O\n0.305506 0.250000 0.018126 O\n0.082322 0.750000 0.440682 O\n0.694494 0.750000 0.981874 O\n",
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"structure_string": "Li4 Al2 P2 C2 O14\n1.0\n0.000000 4.960440 0.020182\n6.173523 0.000000 0.000000\n0.000000 -0.574446 -8.294322\nLi Al P C O\n4 2 2 2 14\ndirect\n0.776467 0.015455 0.210286 Li\n0.776467 0.484545 0.210286 Li\n0.223532 0.515455 0.789714 Li\n0.223532 0.984544 0.789714 Li\n0.208450 0.250000 0.345846 Al\n0.791549 0.750000 0.654154 Al\n0.272784 0.750000 0.423470 P\n0.727215 0.250000 0.576530 P\n0.266992 0.250000 0.060036 C\n0.733007 0.750000 0.939964 C\n0.535096 0.750000 0.823971 O\n0.818210 0.050391 0.675428 O\n0.818210 0.449609 0.675428 O\n0.143718 0.750000 0.588065 O\n0.415771 0.250000 0.539053 O\n0.584228 0.750000 0.460947 O\n0.028036 0.250000 0.116776 O\n0.181789 0.550390 0.324572 O\n0.181789 0.949609 0.324572 O\n0.464903 0.250000 0.176030 O\n0.971963 0.750000 0.883224 O\n0.691932 0.750000 0.088000 O\n0.856281 0.250000 0.411935 O\n0.308067 0.250000 0.912000 O\n",
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"structure_string": "Li4 Cr2 As2 C2 O14\n1.0\n0.000000 5.034169 -0.002836\n6.508050 0.000000 0.000000\n0.000000 -0.519804 -8.459558\nLi Cr As C O\n4 2 2 2 14\ndirect\n0.781496 0.491817 0.215933 Li\n0.781496 0.008183 0.215933 Li\n0.218505 0.508183 0.784068 Li\n0.218505 0.991817 0.784068 Li\n0.207051 0.250000 0.330956 Cr\n0.792950 0.750000 0.669045 Cr\n0.282153 0.750000 0.417132 As\n0.717848 0.250000 0.582868 As\n0.279105 0.250000 0.048350 C\n0.720896 0.750000 0.951650 C\n0.524605 0.750000 0.841042 O\n0.829127 0.046100 0.694501 O\n0.829127 0.453900 0.694501 O\n0.161663 0.750000 0.603710 O\n0.375185 0.250000 0.549756 O\n0.624816 0.750000 0.450244 O\n0.043197 0.250000 0.106824 O\n0.170874 0.546100 0.305500 O\n0.170874 0.953900 0.305500 O\n0.475396 0.250000 0.158958 O\n0.956804 0.750000 0.893176 O\n0.686206 0.750000 0.097663 O\n0.838338 0.250000 0.396290 O\n0.313795 0.250000 0.902338 O\n",
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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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"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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"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,
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"elements": [
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],
"chemical_system": "C-Dy-Na-O-P",
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"density_atomic": 0.07286916162512419,
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"formula_full": "Na4 Dy2 P2 C2 O14",
"formula_reduced": "Na2DyPCO7",
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"energy_above_hull": 2.4244370416666667,
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},
{
"id": "jvasp-45133",
"created_at": "2022-09-04T14:37:35.928138Z",
"updated_at": "2022-09-04T14:37:35.928159Z",
"structure_string": "Li4 Fe2 As2 C2 O14\n1.0\n0.000000 5.018637 -0.005231\n6.560819 0.000000 0.000000\n0.000000 -0.377462 -8.581615\nLi Fe As C O\n4 2 2 2 14\ndirect\n0.792964 0.482920 0.204025 Li\n0.792964 0.017080 0.204025 Li\n0.207037 0.517081 0.795974 Li\n0.207037 0.982920 0.795974 Li\n0.219944 0.250000 0.344786 Fe\n0.780057 0.750000 0.655213 Fe\n0.281021 0.750000 0.417660 As\n0.718980 0.250000 0.582339 As\n0.256968 0.250000 0.047810 C\n0.743033 0.750000 0.952189 C\n0.543965 0.750000 0.847146 O\n0.828109 0.044123 0.687333 O\n0.828109 0.455877 0.687333 O\n0.175984 0.750000 0.606488 O\n0.373926 0.250000 0.557235 O\n0.626075 0.750000 0.442765 O\n0.020239 0.250000 0.105145 O\n0.171892 0.544123 0.312667 O\n0.171892 0.955877 0.312667 O\n0.456036 0.250000 0.152853 O\n0.979762 0.750000 0.894854 O\n0.705576 0.750000 0.097225 O\n0.824017 0.250000 0.393512 O\n0.294425 0.250000 0.902774 O\n",
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],
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"formula_full": "Li4 Fe2 As2 C2 O14",
"formula_reduced": "Li2FeAsCO7",
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}
]
}