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{
"id": "jvasp-62588",
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"structure_string": "Sr2 Al4 B4 O14\n1.0\n16.133035 -2.474219 -0.003308\n16.133035 2.474219 -0.003308\n15.754456 -0.000000 4.265410\nSr Al B O\n2 4 4 14\ndirect\n0.500000 0.500000 0.500000 Sr\n0.000000 0.000000 0.000000 Sr\n0.714869 0.714869 0.714868 Al\n0.214869 0.214869 0.214869 Al\n0.285131 0.285131 0.285131 Al\n0.785132 0.785132 0.785131 Al\n0.132943 0.132943 0.132943 B\n0.367057 0.367057 0.367057 B\n0.867058 0.867058 0.867056 B\n0.632944 0.632944 0.632943 B\n0.750001 0.750001 0.749999 O\n0.250000 0.250000 0.250000 O\n0.562547 0.109996 0.924996 O\n0.924997 0.562547 0.109996 O\n0.109996 0.924997 0.562546 O\n0.937454 0.575005 0.390003 O\n0.437454 0.890004 0.075004 O\n0.390004 0.937454 0.575004 O\n0.075004 0.437454 0.890004 O\n0.062547 0.424996 0.609996 O\n0.424996 0.609997 0.062546 O\n0.609997 0.062547 0.424996 O\n0.575005 0.390004 0.937453 O\n0.890004 0.075004 0.437453 O\n",
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{
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"structure_string": "Na18 As6\n1.0\n4.386933 -7.598391 -0.000000\n4.386933 7.598391 0.000000\n-0.000000 -0.000000 8.989326\nNa As\n18 6\ndirect\n0.000000 0.000000 0.712385 Na\n0.639085 -0.000000 0.584942 Na\n-0.000000 0.639085 0.584942 Na\n0.360915 0.360915 0.584942 Na\n0.360915 -0.000000 0.084942 Na\n-0.000000 0.360915 0.084942 Na\n0.639085 0.639085 0.084942 Na\n-0.000000 0.698362 0.923459 Na\n0.301637 0.301637 0.923459 Na\n0.698362 -0.000000 0.923459 Na\n-0.000000 0.301637 0.423459 Na\n0.698362 0.698362 0.423459 Na\n0.333333 0.666667 0.776784 Na\n0.666667 0.333333 0.276783 Na\n0.333333 0.666667 0.276783 Na\n0.666667 0.333333 0.776784 Na\n0.000000 0.000000 0.212385 Na\n0.301637 -0.000000 0.423459 Na\n-0.000000 0.669223 0.254248 As\n0.669223 0.669223 0.754248 As\n-0.000000 0.330777 0.754248 As\n0.330777 -0.000000 0.754248 As\n0.330777 0.330777 0.254248 As\n0.669223 -0.000000 0.254248 As\n",
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{
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"created_at": "2022-09-04T14:36:06.496214Z",
"updated_at": "2022-09-04T14:36:06.496240Z",
"structure_string": "Ca6 Mn4 O14\n1.0\n5.182445 0.000000 -1.409989\n0.000000 5.257465 0.000000\n-0.085008 -0.000000 9.916639\nCa Mn O\n6 4 14\ndirect\n0.553158 0.750001 0.629304 Ca\n0.923854 0.750001 0.370696 Ca\n0.076145 0.250000 0.629304 Ca\n0.446841 0.250000 0.370696 Ca\n0.744380 0.750001 -0.000000 Ca\n0.255619 0.250000 -0.000000 Ca\n0.150212 0.750001 0.802560 Mn\n0.849787 0.250000 0.197439 Mn\n0.652347 0.250000 0.802560 Mn\n0.347652 0.750001 0.197440 Mn\n0.113351 0.500000 0.226702 O\n0.886648 0.000000 0.773298 O\n0.108627 0.750001 0.606759 O\n0.113351 0.000000 0.226702 O\n0.886648 0.500000 0.773298 O\n0.417240 0.000000 0.834481 O\n0.582759 0.500000 0.165519 O\n0.582759 0.000000 0.165519 O\n0.417240 0.500000 0.834481 O\n0.498131 0.250000 0.606759 O\n0.891372 0.250000 0.393241 O\n0.501868 0.750001 0.393241 O\n0.826016 0.250000 -0.000000 O\n0.173983 0.750001 -0.000000 O\n",
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{
"id": "jvasp-63365",
"created_at": "2022-09-04T14:36:06.554069Z",
"updated_at": "2022-09-04T14:36:06.554097Z",
"structure_string": "Pu4 B16 Os4\n1.0\n3.574163 0.000000 0.000000\n0.000000 5.999800 0.000000\n0.000000 0.000000 11.616958\nPu B Os\n4 16 4\ndirect\n0.000000 0.127342 0.850179 Pu\n0.000000 0.872658 0.149821 Pu\n0.000000 0.372658 0.350179 Pu\n0.000000 0.627342 0.649822 Pu\n0.500000 0.971436 0.691451 B\n0.500000 0.028564 0.308549 B\n0.500000 0.528564 0.191451 B\n0.500000 0.471436 0.808549 B\n0.500000 0.886323 0.546605 B\n0.500000 0.113677 0.453395 B\n0.500000 0.613677 0.046605 B\n0.500000 0.386323 0.953395 B\n0.500000 0.864731 0.969227 B\n0.500000 0.135269 0.030773 B\n0.500000 0.635269 0.469227 B\n0.500000 0.364731 0.530774 B\n0.500000 0.787495 0.813088 B\n0.500000 0.212505 0.186912 B\n0.500000 0.712505 0.313088 B\n0.500000 0.287495 0.686912 B\n0.000000 0.139243 0.593275 Os\n0.000000 0.860757 0.406725 Os\n0.000000 0.360757 0.093275 Os\n0.000000 0.639243 0.906725 Os\n",
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{
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"created_at": "2022-09-04T14:35:54.115940Z",
"updated_at": "2022-09-04T14:35:54.115967Z",
"structure_string": "Ti6 Nb2 O16\n1.0\n5.964895 -0.000014 -0.000003\n-2.982459 5.165771 0.000006\n0.000002 -0.000002 9.356148\nTi Nb O\n6 2 16\ndirect\n0.663125 0.831571 0.213919 Ti\n0.336876 0.168447 0.713919 Ti\n0.831553 0.168450 0.713893 Ti\n0.168435 0.831571 0.213925 Ti\n0.168449 0.336897 0.213892 Ti\n0.831566 0.663136 0.713926 Ti\n0.333330 0.666666 0.490905 Nb\n0.666671 0.333337 0.990905 Nb\n0.831160 0.662316 0.100670 O\n0.666660 0.333345 0.605364 O\n0.521016 0.042032 0.835820 O\n0.521017 0.479004 0.835836 O\n0.662321 0.831158 0.600659 O\n0.337680 0.168838 0.100658 O\n0.478984 0.521017 0.335820 O\n0.000000 0.000026 0.310389 O\n0.168839 0.337681 0.600657 O\n-0.000000 0.000026 0.810389 O\n0.957968 0.478992 0.835829 O\n0.333341 0.666685 0.105364 O\n0.042033 0.521024 0.335828 O\n0.168840 0.831156 0.600670 O\n0.478984 0.957986 0.335836 O\n0.831162 0.168843 0.100657 O\n",
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{
"id": "jvasp-96913",
"created_at": "2022-09-04T14:36:36.204166Z",
"updated_at": "2022-09-04T14:36:36.204193Z",
"structure_string": "Ba4 P12 Pt8\n1.0\n5.843420 0.000000 0.000000\n0.000000 8.088078 -2.433852\n0.000000 0.001191 11.719063\nBa P Pt\n4 12 8\ndirect\n0.412544 0.240504 0.852605 Ba\n0.587456 0.759496 0.147395 Ba\n0.912544 0.759496 0.647395 Ba\n0.087456 0.240504 0.352605 Ba\n0.384450 0.725251 0.417228 P\n0.346399 0.454886 0.674830 P\n0.153601 0.454886 0.174830 P\n0.653601 0.545114 0.325170 P\n0.620127 0.932197 0.928175 P\n0.120127 0.067803 0.571825 P\n0.379873 0.067803 0.071825 P\n0.879873 0.932197 0.428175 P\n0.115550 0.725251 0.917228 P\n0.615550 0.274749 0.582772 P\n0.884450 0.274749 0.082772 P\n0.846399 0.545114 0.825170 P\n0.516532 0.337660 0.161300 Pt\n0.500000 -0.000000 0.500000 Pt\n0.000000 0.500000 0.000000 Pt\n0.500000 0.500000 0.500000 Pt\n0.000000 0.000000 0.000000 Pt\n0.483468 0.662340 0.838700 Pt\n0.983468 0.337660 0.661300 Pt\n0.016532 0.662340 0.338700 Pt\n",
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{
"id": "jvasp-42549",
"created_at": "2022-09-04T14:36:18.152376Z",
"updated_at": "2022-09-04T14:36:18.152406Z",
"structure_string": "Ti8 O16\n1.0\n3.023061 -0.000962 -0.004386\n0.003765 9.744306 0.000079\n0.013361 0.000224 9.373368\nTi O\n8 16\ndirect\n0.250133 -0.025219 0.152136 Ti\n0.750101 0.201217 0.401296 Ti\n0.250131 0.298111 0.901292 Ti\n0.750122 0.524548 0.652136 Ti\n0.250137 0.474782 0.345488 Ti\n0.750109 0.701220 0.096325 Ti\n0.250145 0.798112 0.596326 Ti\n0.750126 0.024551 0.845481 Ti\n0.250150 0.801381 0.220932 O\n0.750116 0.859648 0.503906 O\n0.250136 0.639693 0.003900 O\n0.750113 0.697947 0.720929 O\n0.750120 0.559425 0.251721 O\n0.250122 0.603953 0.521605 O\n0.750135 0.395378 0.476018 O\n0.250134 0.139679 0.493715 O\n0.250150 0.301385 0.276695 O\n0.750111 0.359637 -0.006279 O\n0.250137 0.939908 0.751720 O\n0.750115 0.197953 0.776685 O\n0.750120 0.059425 0.245898 O\n0.250119 0.103949 0.976007 O\n0.250136 0.439908 0.745901 O\n0.750137 0.895383 0.021612 O\n",
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{
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"created_at": "2022-09-04T14:36:09.588193Z",
"updated_at": "2022-09-04T14:36:09.588213Z",
"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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"structure_string": "Li5 Fe5 Co2 O12\n1.0\n5.005573 0.182492 -0.126308\n2.349191 4.423840 0.126308\n-0.661511 1.056211 9.548827\nLi Fe Co O\n5 5 2 12\ndirect\n0.166486 0.662332 0.506376 Li\n0.325933 0.844539 0.992660 Li\n0.662332 0.166485 0.993625 Li\n0.844540 0.325933 0.507341 Li\n0.914662 0.914661 0.750000 Li\n0.073891 0.073891 0.250000 Fe\n0.995087 0.512133 0.993814 Fe\n0.512134 0.995087 0.506186 Fe\n0.421520 0.421520 0.250000 Fe\n0.572494 0.572493 0.750000 Fe\n0.752896 0.752896 0.250000 Co\n0.253000 0.252999 0.750000 Co\n0.787773 0.037701 0.382749 O\n0.950303 0.235913 0.877708 O\n0.235914 0.950303 0.622293 O\n0.146190 0.354283 0.377407 O\n0.354283 0.146190 0.122593 O\n0.277464 0.546040 0.876789 O\n0.546041 0.277464 0.623212 O\n0.459371 0.717864 0.377710 O\n0.717864 0.459371 0.122290 O\n0.632797 0.859320 0.875662 O\n0.859321 0.632797 0.624338 O\n0.037701 0.787773 0.117252 O\n",
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{
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{
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"structure_string": "K4 C8 N12\n1.0\n3.745156 0.000002 0.000027\n0.000003 8.704173 -0.000089\n0.000087 -0.000026 11.971020\nK C N\n4 8 12\ndirect\n0.250002 0.622835 0.869658 K\n0.749992 0.377164 0.130342 K\n0.750010 0.877163 0.369658 K\n0.249999 0.122835 0.630343 K\n0.750004 0.485518 0.624584 C\n0.249997 0.246851 0.368511 C\n0.249998 0.514483 0.375416 C\n0.749997 0.985515 0.875416 C\n0.250002 0.746853 0.131489 C\n0.250004 0.014482 0.124582 C\n0.749998 0.253147 0.868510 C\n0.750004 0.753148 0.631489 C\n0.749999 0.358230 0.591168 N\n0.750003 0.383583 0.895180 N\n0.250010 0.641770 0.408832 N\n0.250010 0.116415 0.395181 N\n0.750000 0.883584 0.604819 N\n0.749991 0.117319 0.823824 N\n0.750011 0.617323 0.676177 N\n0.249992 0.141769 0.091167 N\n0.250020 0.882679 0.176179 N\n0.249980 0.382677 0.323822 N\n0.750001 0.858230 0.908835 N\n0.249990 0.616415 0.104821 N\n",
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{
"id": "jvasp-43605",
"created_at": "2022-09-04T14:36:38.891239Z",
"updated_at": "2022-09-04T14:36:38.891266Z",
"structure_string": "Be4 Cr4 O16\n1.0\n5.390448 4.640065 0.162039\n-5.390448 4.640065 -0.162039\n-1.750488 0.000000 5.429761\nBe Cr O\n4 4 16\ndirect\n0.115704 0.884295 0.792109 Be\n0.246258 0.246259 0.500000 Be\n0.753740 0.753741 0.500000 Be\n0.884295 0.115704 0.207891 Be\n0.280692 0.719307 0.383021 Cr\n0.237786 0.237786 -0.000000 Cr\n0.762213 0.762213 -0.000000 Cr\n0.719306 0.280693 0.616979 Cr\n0.783907 0.538471 0.094809 O\n0.461528 0.216091 0.094809 O\n0.772369 0.517938 0.567289 O\n0.482061 0.227630 0.567289 O\n0.834114 0.876033 0.257576 O\n0.123965 0.165885 0.257576 O\n0.165885 0.123966 0.742424 O\n0.538471 0.783908 0.905190 O\n0.227630 0.482061 0.432711 O\n0.517938 0.772369 0.432711 O\n0.813232 0.186767 0.907211 O\n0.216091 0.461528 0.905190 O\n0.186767 0.813232 0.092789 O\n0.191562 0.808437 0.577821 O\n0.876033 0.834114 0.742424 O\n0.808437 0.191562 0.422178 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Be",
"Cr",
"O"
],
"chemical_system": "Be-Cr-O",
"density": 3.0275503480216632,
"density_atomic": 0.08751108700664575,
"volume": 274.250964316983,
"volume_molar": 6.881574627844204,
"formula_full": "Be4 Cr4 O16",
"formula_reduced": "BeCrO4",
"formula_anonymous": "ABC4",
"energy_above_hull": 2.6531712500000006,
"spacegroup": 12
}
]
}