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{
"id": "jvasp-42335",
"created_at": "2022-09-04T14:36:13.031293Z",
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"structure_string": "Li4 Mn2 Fe2 B4 O12\n1.0\n5.162624 0.015872 0.105455\n2.549811 4.512348 -0.040086\n2.349455 1.413302 10.313140\nLi Mn Fe B O\n4 2 2 4 12\ndirect\n0.346944 0.579669 0.848982 Li\n0.078791 0.984784 0.664620 Li\n0.921208 0.015215 0.335380 Li\n0.653054 0.420330 0.151018 Li\n0.759885 0.655070 0.617961 Mn\n0.240114 0.344929 0.382039 Mn\n0.661786 0.914072 0.896542 Fe\n0.338212 0.085927 0.103458 Fe\n0.574018 0.686539 0.365868 B\n0.998757 0.750576 0.122608 B\n0.001242 0.249423 0.877392 B\n0.425980 0.313460 0.634132 B\n0.750776 0.744295 0.094538 O\n0.740508 0.516011 0.861648 O\n0.249222 0.255705 0.905462 O\n0.024945 0.983054 0.858627 O\n0.685596 0.051869 0.657633 O\n0.391127 0.584991 0.652492 O\n0.193753 0.299346 0.594326 O\n0.806245 0.700654 0.405674 O\n0.608872 0.415008 0.347508 O\n0.314402 0.948130 0.342367 O\n0.975053 0.016945 0.141373 O\n0.259491 0.483989 0.138352 O\n",
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{
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"structure_string": "Ba8 Mn4 O12\n1.0\n5.853826 0.000000 0.366467\n2.926913 5.814014 0.183233\n-0.037024 0.000000 12.799326\nBa Mn O\n8 4 12\ndirect\n0.212634 0.590330 0.250971 Ba\n0.674277 0.590342 0.053412 Ba\n0.264621 0.409657 0.553412 Ba\n0.583060 0.790200 0.476953 Ba\n0.103983 0.790213 0.827431 Ba\n0.894196 0.209786 0.327431 Ba\n0.373261 0.209799 0.976953 Ba\n0.802965 0.409669 0.750971 Ba\n0.513192 0.006561 0.738160 Mn\n0.957513 0.006549 0.566223 Mn\n0.519751 0.993438 0.238160 Mn\n0.964061 0.993450 0.066223 Mn\n0.722305 0.655996 0.269226 O\n0.098941 0.656008 0.035158 O\n0.754949 0.343992 0.535158 O\n0.369430 0.197477 0.365952 O\n0.636183 0.204878 0.152191 O\n0.107830 0.802506 0.438431 O\n0.910337 0.197494 0.938432 O\n0.242153 0.992944 0.152193 O\n0.235098 0.007056 0.652193 O\n0.378302 0.344004 0.769226 O\n0.566907 0.802522 0.865952 O\n0.841062 0.795121 0.652191 O\n",
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{
"id": "jvasp-88985",
"created_at": "2022-09-04T14:36:12.403728Z",
"updated_at": "2022-09-04T14:36:12.403750Z",
"structure_string": "Ba8 Cd4 Se12\n1.0\n4.528968 0.000000 0.000000\n0.000000 9.320019 0.000000\n0.000000 0.000000 18.039943\nBa Cd Se\n8 4 12\ndirect\n0.750000 0.575219 0.285460 Ba\n0.750000 0.075219 0.214540 Ba\n0.250000 0.924781 0.785460 Ba\n0.750000 0.740821 0.539699 Ba\n0.250000 0.759179 0.039699 Ba\n0.750000 0.240821 0.960301 Ba\n0.250000 0.259179 0.460301 Ba\n0.250000 0.424781 0.714540 Ba\n0.250000 0.874490 0.366451 Cd\n0.250000 0.374490 0.133549 Cd\n0.750000 0.125510 0.633549 Cd\n0.750000 0.625510 0.866451 Cd\n0.250000 0.485143 0.904213 Se\n0.750000 0.189676 0.777902 Se\n0.250000 0.810324 0.222098 Se\n0.750000 0.689676 0.722098 Se\n0.250000 0.115232 0.071969 Se\n0.750000 0.384768 0.571968 Se\n0.250000 0.615232 0.428031 Se\n0.750000 0.014857 0.404213 Se\n0.250000 0.985143 0.595787 Se\n0.750000 0.514857 0.095787 Se\n0.250000 0.310324 0.277902 Se\n0.750000 0.884769 0.928031 Se\n",
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{
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"updated_at": "2022-09-04T14:36:12.005266Z",
"structure_string": "U4 F20\n1.0\n5.492859 -0.000000 1.763102\n2.746430 8.219682 0.881551\n0.234308 -0.000000 8.707943\nU F\n4 20\ndirect\n0.196534 0.178466 0.678465 U\n0.625000 0.321534 0.178466 U\n0.053466 0.821534 0.321534 U\n0.125000 0.678466 0.821534 U\n0.375228 0.888180 0.227656 F\n0.397115 0.227657 0.111820 F\n0.736593 0.772343 0.888179 F\n0.491066 0.111820 0.772343 F\n0.130951 0.445044 0.716743 F\n0.292738 0.554956 0.283257 F\n0.424006 0.283257 0.445043 F\n0.152307 0.716743 0.554956 F\n0.513408 0.611820 0.727656 F\n0.119049 0.783257 0.054956 F\n0.097694 0.945044 0.783257 F\n0.877476 0.997525 0.497524 F\n0.625000 0.497525 0.002475 F\n0.125000 0.502475 0.997524 F\n0.372525 0.002475 0.502475 F\n0.758935 0.727656 0.388180 F\n0.874773 0.272343 0.611819 F\n0.852885 0.388180 0.272343 F\n0.957263 0.216743 0.945043 F\n0.825995 0.054956 0.216743 F\n",
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{
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"created_at": "2022-09-04T14:36:12.257453Z",
"updated_at": "2022-09-04T14:36:12.257482Z",
"structure_string": "Dy6 Cu2 Ge2 S14\n1.0\n9.842845 -0.000000 -0.000000\n-4.921423 8.524153 0.000000\n-0.000000 0.000000 5.809373\nDy Cu Ge S\n6 2 2 14\ndirect\n0.358076 0.135012 0.255212 Dy\n0.135012 0.776935 0.755212 Dy\n0.223065 0.358075 0.755212 Dy\n0.641925 0.864988 0.755212 Dy\n0.864988 0.223064 0.255212 Dy\n0.776936 0.641924 0.255212 Dy\n0.000000 0.000000 0.696437 Cu\n0.000000 0.000000 0.196436 Cu\n0.666667 0.333333 0.835676 Ge\n0.333333 0.666667 0.335677 Ge\n0.840397 0.738854 0.717065 S\n0.666667 0.333333 0.455534 S\n0.333333 0.666667 0.955534 S\n0.738854 0.898458 0.217066 S\n0.159604 0.261146 0.217066 S\n0.519686 0.423716 0.998273 S\n0.101542 0.840396 0.217066 S\n0.095970 0.519686 0.498273 S\n0.904031 0.480314 0.998273 S\n0.480315 0.576284 0.498273 S\n0.898458 0.159604 0.717065 S\n0.423716 0.904030 0.498273 S\n0.576284 0.095970 0.998273 S\n0.261146 0.101542 0.717065 S\n",
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{
"id": "jvasp-61571",
"created_at": "2022-09-04T14:36:18.126828Z",
"updated_at": "2022-09-04T14:36:18.126855Z",
"structure_string": "Y6 Al2 Co2 S14\n1.0\n4.744685 -8.218035 0.000000\n4.744685 8.218035 0.000000\n-0.000000 0.000000 6.153093\nY Al Co S\n6 2 2 14\ndirect\n0.782874 0.625116 0.774895 Y\n0.842240 0.217125 0.774895 Y\n0.374883 0.157759 0.774895 Y\n0.217125 0.374883 0.274895 Y\n0.157759 0.782874 0.274895 Y\n0.625116 0.842240 0.274895 Y\n0.666666 0.333333 0.347363 Al\n0.333333 0.666666 0.847363 Al\n0.000000 0.000000 0.935937 Co\n0.000000 0.000000 0.435937 Co\n0.477876 0.564438 0.000077 S\n0.435561 0.913437 0.000077 S\n0.086562 0.522123 0.000077 S\n0.522123 0.435561 0.500077 S\n0.564438 0.086562 0.500077 S\n0.913437 0.477876 0.500077 S\n0.901750 0.127340 0.180937 S\n0.098249 0.872659 0.680937 S\n0.127340 0.225589 0.680937 S\n0.225589 0.098249 0.180937 S\n0.666666 0.333333 0.984968 S\n0.872659 0.774410 0.180937 S\n0.774410 0.901750 0.680937 S\n0.333333 0.666666 0.484968 S\n",
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{
"id": "jvasp-95474",
"created_at": "2022-09-04T14:36:11.716826Z",
"updated_at": "2022-09-04T14:36:11.716850Z",
"structure_string": "Na2 Li2 Yb4 F16\n1.0\n6.619872 0.069623 0.000693\n-1.442089 6.461263 -0.000693\n0.000624 -0.000494 6.965465\nYb Na Li F\n4 2 2 16\ndirect\n0.451923 0.076763 0.749975 Yb\n0.548076 0.923237 0.250024 Yb\n0.076762 0.451923 0.750024 Yb\n0.923237 0.548076 0.249975 Yb\n0.335603 0.335603 0.250000 Na\n0.664396 0.664397 0.750000 Na\n0.000000 0.000000 0.000000 Li\n-0.000000 0.000000 0.500000 Li\n0.321687 0.741289 0.749388 F\n0.676150 0.947909 0.552480 F\n0.908945 0.908945 0.250000 F\n0.323849 0.052091 0.447520 F\n0.947613 0.675878 0.552467 F\n0.258711 0.678312 0.249388 F\n0.947908 0.676151 0.947519 F\n0.675877 0.947614 0.947532 F\n0.678312 0.258711 0.250611 F\n0.741288 0.321688 0.750611 F\n0.052091 0.323849 0.052480 F\n0.324122 0.052386 0.052467 F\n0.603043 0.603044 0.250000 F\n0.396956 0.396956 0.750000 F\n0.052386 0.324122 0.447533 F\n0.091054 0.091055 0.750000 F\n",
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{
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"created_at": "2022-09-04T14:36:08.918935Z",
"updated_at": "2022-09-04T14:36:08.918952Z",
"structure_string": "Ag6 P3 H3 O12\n1.0\n6.424635 -0.000000 0.000000\n-3.212317 5.563896 0.000000\n-0.000000 0.000000 8.512652\nAg P H O\n6 3 3 12\ndirect\n0.137097 0.074300 0.005714 Ag\n0.925700 0.062798 0.339048 Ag\n0.937201 0.862904 0.672381 Ag\n0.605977 0.793777 0.001007 Ag\n0.206223 0.812200 0.334340 Ag\n0.187800 0.394023 0.667673 Ag\n0.991950 0.503280 0.997505 P\n0.496720 0.488672 0.330839 P\n0.511328 0.008049 0.664172 P\n0.698714 0.372370 0.493390 H\n0.627630 0.326345 0.826723 H\n0.673655 0.301286 0.160056 H\n0.702384 0.169343 0.543533 O\n0.154183 0.413576 0.923434 O\n0.586424 0.740608 0.256768 O\n0.259392 0.845818 0.590101 O\n0.150763 0.748050 0.080764 O\n0.597285 0.849238 0.747430 O\n0.251950 0.402714 0.414097 O\n0.833215 0.302256 0.121386 O\n0.697743 0.530960 0.454720 O\n0.469040 0.166785 0.788053 O\n0.830656 0.533042 0.876867 O\n0.466959 0.297616 0.210200 O\n",
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{
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"structure_string": "Li14 Cu2 O8\n1.0\n6.602257 0.000000 0.000000\n0.000000 6.602257 0.000000\n0.000000 0.000000 4.677357\nLi Cu O\n14 2 8\ndirect\n0.747660 0.752356 0.749938 Li\n0.752356 0.747660 0.249937 Li\n0.752356 0.252341 0.249937 Li\n0.000000 0.500000 0.250143 Li\n0.000000 0.000000 0.229439 Li\n0.247644 0.747660 0.249937 Li\n0.247644 0.252341 0.249937 Li\n0.000000 0.000000 0.729439 Li\n0.252341 0.752356 0.749938 Li\n0.500000 0.500000 0.770589 Li\n0.500000 0.000000 0.750143 Li\n0.500000 0.500000 0.270588 Li\n0.747660 0.247644 0.749938 Li\n0.252341 0.247644 0.749938 Li\n0.500000 0.000000 0.250171 Cu\n0.000000 0.500000 0.750172 Cu\n0.000000 0.759183 0.482591 O\n0.740803 0.500000 0.017418 O\n0.500000 0.740803 0.517418 O\n0.500000 0.259198 0.517418 O\n0.259198 0.500000 0.017418 O\n0.240817 0.000000 0.982591 O\n0.000000 0.240817 0.482591 O\n0.759183 0.000000 0.982591 O\n",
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{
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{
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"density_atomic": 0.04145493743609457,
"volume": 578.9418941229264,
"volume_molar": 14.526956576122,
"formula_full": "Zn8 As16",
"formula_reduced": "ZnAs2",
"formula_anonymous": "AB2",
"energy_above_hull": 0.8688918888888888,
"spacegroup": 14
},
{
"id": "jvasp-99126",
"created_at": "2022-09-04T14:36:09.304112Z",
"updated_at": "2022-09-04T14:36:09.304143Z",
"structure_string": "Sr2 Zr2 P4 O16\n1.0\n5.147244 0.002174 -0.518507\n-0.063749 7.758582 -0.352341\n-0.006451 -0.018027 7.898412\nSr Zr P O\n2 2 4 16\ndirect\n0.696871 0.523475 0.770924 Sr\n0.303128 0.476524 0.229075 Sr\n0.340198 0.973694 0.277581 Zr\n0.659801 0.026305 0.722418 Zr\n0.199453 0.788913 0.873471 P\n0.212666 0.252248 0.629895 P\n0.787333 0.747751 0.370104 P\n0.800547 0.211085 0.126528 P\n0.260803 0.415170 0.541407 O\n0.563141 0.187945 0.231187 O\n0.926339 0.227669 0.668094 O\n0.739196 0.584829 0.458593 O\n0.407815 0.242461 0.794567 O\n0.592184 0.757538 0.205432 O\n0.073660 0.772330 0.331905 O\n0.049663 0.168100 0.242149 O\n0.769684 0.079500 0.974445 O\n0.230315 0.920499 0.025554 O\n0.189609 0.601298 0.922321 O\n0.950336 0.831898 0.757850 O\n0.307450 0.082865 0.534758 O\n0.692549 0.917134 0.465241 O\n0.810390 0.398700 0.077678 O\n0.436858 0.812054 0.768812 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Sr",
"Zr",
"P",
"O"
],
"chemical_system": "O-P-Sr-Zr",
"density": 3.8836272226866986,
"density_atomic": 0.0761017084849382,
"volume": 315.3674270630862,
"volume_molar": 7.913279320387243,
"formula_full": "Sr2 Zr2 P4 O16",
"formula_reduced": "SrZr(PO4)2",
"formula_anonymous": "ABC2D8",
"energy_above_hull": 2.6990508175000003,
"spacegroup": 2
}
]
}