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{
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{
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"structure_string": "Hf1 H12 C8 O4\n1.0\n4.057334 -0.000826 0.557365\n1.268573 3.920540 0.284735\n0.003982 0.095367 11.948136\nHf H C O\n1 12 8 4\ndirect\n0.980264 0.600541 0.876626 Hf\n0.836821 0.103339 0.396252 H\n0.805889 0.298123 0.576746 H\n0.255642 0.081828 0.551109 H\n0.138864 0.414249 0.373740 H\n0.413963 0.494473 0.460248 H\n0.711114 0.793662 0.483046 H\n0.682003 0.532532 0.274823 H\n0.756465 0.681991 0.092486 H\n0.534124 0.119358 0.093467 H\n0.008159 -0.000423 0.192896 H\n0.190735 0.558799 0.168383 H\n0.492691 0.962456 0.307870 H\n0.498341 0.870987 0.083455 C\n0.254005 0.790308 0.183847 C\n0.430393 0.731191 0.292166 C\n0.233565 0.615795 0.398390 C\n0.452170 0.853420 0.960687 C\n0.998784 0.047621 0.562282 C\n0.965934 0.844701 0.670477 C\n0.929020 0.893585 0.457489 C\n0.477373 0.512346 0.932438 O\n0.704054 0.950361 0.744311 O\n0.199884 0.565814 0.696993 O\n0.124518 0.055477 0.923286 O\n",
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{
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"structure_string": "Ni6 O2 F10\n1.0\n4.634949 0.022894 0.014811\n0.126175 5.558776 -0.020275\n0.127716 0.484032 7.683402\nNi O F\n6 2 10\ndirect\n0.517257 0.488917 0.995737 Ni\n0.496493 0.167867 0.333936 Ni\n0.518163 0.821608 0.659765 Ni\n0.988597 0.666875 0.344368 Ni\n0.974478 0.349119 0.676360 Ni\n0.993325 0.013007 0.993601 Ni\n0.804126 0.629755 0.566094 O\n0.805088 0.296685 0.898797 O\n0.205369 0.034425 0.760718 F\n0.302290 0.202009 0.101257 F\n0.304066 0.536519 0.769137 F\n0.305886 0.865648 0.431686 F\n0.803218 0.966833 0.231329 F\n0.694682 0.465688 0.234071 F\n0.696049 0.799716 0.899504 F\n0.194194 0.365884 0.439921 F\n0.701094 0.127909 0.562667 F\n0.195640 0.701529 0.101038 F\n",
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{
"id": "jvasp-103837",
"created_at": "2022-09-04T14:36:56.763429Z",
"updated_at": "2022-09-04T14:36:56.763440Z",
"structure_string": "H7 C11 S2 N1\n1.0\n3.795522 0.001345 -0.719407\n-0.499967 6.344717 -0.354973\n-0.130431 -0.129983 9.779254\nH C S N\n7 11 2 1\ndirect\n0.874943 0.778940 0.626658 H\n0.131385 0.953345 0.251168 H\n0.279904 0.779559 0.485843 H\n0.654416 0.906575 0.042283 H\n0.621887 0.334662 0.944562 H\n0.303123 0.182807 0.709557 H\n0.184882 0.929285 0.858952 H\n0.213835 0.765347 0.825793 C\n0.040720 0.679931 0.694055 C\n0.426847 0.643361 0.917525 C\n0.072755 0.468710 0.648958 C\n0.447591 0.429512 0.876847 C\n0.775880 0.672622 0.166049 C\n0.902797 0.379451 0.505937 C\n0.910936 0.509691 0.393821 C\n0.020525 0.797816 0.267657 C\n0.095138 0.705529 0.394364 C\n0.271290 0.344902 0.744527 C\n0.695778 0.136943 0.476690 S\n0.651769 0.432243 0.225700 S\n0.623452 0.746669 0.041741 N\n",
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{
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"created_at": "2022-09-04T14:36:56.544669Z",
"updated_at": "2022-09-04T14:36:56.544689Z",
"structure_string": "Ca2 H4 C6 O8\n1.0\n3.755316 -0.020138 -0.232742\n-1.831304 6.037505 -0.441183\n0.393861 -0.437910 9.899662\nCa H C O\n2 4 6 8\ndirect\n0.439631 0.848903 0.495811 Ca\n0.939618 0.848880 0.995810 Ca\n0.621422 0.338776 0.844994 H\n0.121355 0.338771 0.344988 H\n0.643647 0.354289 0.663488 H\n0.143577 0.354302 0.163485 H\n0.970112 0.346670 0.251061 C\n0.470181 0.346668 0.751064 C\n0.637074 0.137074 0.224628 C\n0.844678 0.557320 0.266700 C\n0.344737 0.557316 0.766695 C\n0.137130 0.137075 0.724636 C\n0.262427 0.628138 0.661042 O\n0.328886 0.650079 0.888671 O\n0.828887 0.650091 0.388681 O\n0.039753 0.051860 0.599634 O\n0.539737 0.051849 0.099625 O\n0.971882 0.059661 0.824444 O\n0.471799 0.059661 0.324432 O\n0.762324 0.628139 0.161052 O\n",
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{
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"structure_string": "Cd1 H16 C10 O4\n1.0\n3.902547 -0.072531 -0.427097\n-1.027564 4.171866 -0.459337\n-0.543155 -0.082542 15.551312\nCd H C O\n1 16 10 4\ndirect\n0.447590 0.962721 0.152575 Cd\n0.581191 0.849410 0.524062 H\n0.209808 0.619444 0.951843 H\n0.748971 0.561311 0.952237 H\n0.002379 0.530157 0.774426 H\n0.559883 0.459683 0.792815 H\n0.746348 0.415546 0.604633 H\n0.316782 0.352364 0.631521 H\n0.456801 0.288828 0.439012 H\n0.028724 0.220033 0.468039 H\n0.088433 0.080339 0.859304 H\n0.637045 -0.006916 0.871648 H\n0.858759 0.973638 0.688823 H\n0.422579 0.895069 0.711769 H\n0.302584 0.716883 0.361915 H\n0.883430 0.643409 0.393572 H\n0.154879 0.782958 0.552726 H\n-0.020436 0.276298 0.032256 C\n-0.039988 0.434906 0.949876 C\n0.865945 0.190260 0.865681 C\n0.771725 0.338921 0.783340 C\n0.645198 0.089624 0.700477 C\n0.239488 0.102831 0.455419 C\n0.374608 0.971656 0.537678 C\n0.096969 0.834694 0.377266 C\n0.927005 0.930635 0.294418 C\n0.522475 0.228338 0.618471 C\n0.245805 0.392574 0.095745 O\n0.955130 0.790834 0.218760 O\n0.729907 0.122624 0.298618 O\n0.731109 0.028299 0.034792 O\n",
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{
"id": "jvasp-103957",
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"structure_string": "Cd1 H2 C3 O4\n1.0\n3.729745 0.077944 0.213684\n0.675204 4.112522 0.465287\n0.131566 0.031596 6.480605\nCd H C O\n1 2 3 4\ndirect\n0.267528 0.674722 0.501601 Cd\n0.085709 0.870299 0.026024 H\n0.648329 0.889046 0.952280 H\n0.666477 0.176425 0.192871 C\n0.895225 0.265397 0.797987 C\n0.834432 0.044709 0.993332 C\n0.697855 0.543876 0.756591 O\n0.163540 0.160853 0.672409 O\n0.445990 0.445106 0.193259 O\n0.740119 -0.016354 0.361073 O\n",
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{
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"structure_string": "Ti1 H24 C13 O4\n1.0\n4.899813 -0.017654 -0.655557\n-0.682333 6.788775 -2.233653\n-0.121746 -0.207251 10.969320\nTi H C O\n1 24 13 4\ndirect\n0.478775 0.587605 0.883875 Ti\n0.962537 0.813497 0.540670 H\n0.310015 0.527589 0.633115 H\n0.202561 0.762161 0.727608 H\n0.488061 0.673376 0.137283 H\n0.137031 0.613612 0.052039 H\n0.861368 0.864953 0.395308 H\n0.023706 0.532134 0.718339 H\n0.511907 0.082737 0.514981 H\n0.865290 0.172020 0.574357 H\n0.877730 0.034492 0.751893 H\n0.524752 0.930410 0.696290 H\n0.346646 0.417383 0.054171 H\n0.004600 0.187318 0.373110 H\n0.698671 0.091082 0.258071 H\n0.415024 0.713032 0.514892 H\n0.419928 0.682878 0.349732 H\n-0.004274 0.510446 0.329872 H\n0.140777 0.992106 0.167859 H\n0.684127 0.418617 0.219913 H\n0.062884 0.119474 0.973633 H\n0.789093 0.244280 0.042467 H\n0.770848 0.479370 0.513026 H\n0.463240 0.367913 0.402920 H\n0.241050 0.244470 0.197974 H\n0.549220 0.682918 0.440529 C\n0.643853 0.476897 0.421119 C\n0.806966 0.407867 0.308867 C\n0.909153 0.118722 0.036400 C\n0.060593 0.134167 0.173953 C\n0.886033 0.196626 0.282443 C\n0.726135 0.928326 0.974475 C\n0.706608 0.051603 0.563883 C\n0.786996 0.850957 0.482206 C\n0.586405 0.243102 0.781058 C\n0.224167 0.607845 0.720604 C\n0.346165 0.569440 0.052315 C\n0.676241 0.052143 0.702554 C\n0.767581 0.393758 0.846741 O\n0.831130 0.768719 0.914003 O\n0.470497 0.906664 0.979853 O\n0.334702 0.273133 0.783342 O\n",
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"structure_string": "H16 C14 N4\n1.0\n3.926393 -0.101890 0.987534\n-0.181987 5.818197 -1.127355\n0.320911 0.144846 12.361983\nH C N\n16 14 4\ndirect\n0.509260 0.380287 0.097655 H\n0.146339 0.625037 0.724601 H\n0.146341 0.125036 0.224601 H\n0.618175 0.323324 0.315547 H\n0.618173 0.823325 0.815548 H\n0.287825 0.565519 0.944586 H\n-0.002950 0.008681 0.626234 H\n-0.002949 0.508681 0.126235 H\n0.287826 0.065519 0.444586 H\n0.832808 0.433936 0.916689 H\n0.298758 0.803323 0.280700 H\n0.298758 0.303323 0.780700 H\n0.125985 0.519833 0.288676 H\n0.125985 0.019834 0.788675 H\n0.509259 0.880288 0.597655 H\n0.832809 0.933936 0.416690 H\n0.186445 0.824856 0.094159 C\n0.250372 0.557495 0.634996 C\n0.250373 0.057495 0.134995 C\n0.452663 0.702324 0.563053 C\n0.452664 0.202324 0.063053 C\n0.186447 0.324857 0.594159 C\n0.591607 0.623663 0.446804 C\n0.067048 0.190674 0.778901 C\n0.324278 0.246685 0.478164 C\n0.324278 0.746686 0.978164 C\n0.518798 0.392519 0.405179 C\n0.518797 0.892519 0.905179 C\n0.067047 0.690675 0.278902 C\n0.591608 0.123664 0.946803 C\n0.996726 0.673922 0.167022 N\n0.790337 0.273206 0.876065 N\n0.790339 0.773206 0.376065 N\n0.996725 0.173923 0.667023 N\n",
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"id": "jvasp-104765",
"created_at": "2022-09-04T14:36:57.023780Z",
"updated_at": "2022-09-04T14:36:57.023801Z",
"structure_string": "Ba2 S2 O3 F2\n1.0\n4.509827 0.022537 -0.898966\n-0.031703 4.534477 -1.083558\n-0.048688 0.000793 7.947795\nBa S O F\n2 2 3 2\ndirect\n0.808575 0.807090 0.685927 Ba\n0.198661 0.193130 0.309996 Ba\n0.411888 0.333626 0.907332 S\n0.635537 0.623177 0.172575 S\n0.115236 0.256929 0.943316 O\n0.363536 0.569762 0.801642 O\n0.673159 0.937059 0.128132 O\n0.240197 0.776059 0.495084 F\n0.760014 0.248971 0.515592 F\n",
"nsites": 9,
"nelements": 4,
"elements": [
"Ba",
"S",
"O",
"F"
],
"chemical_system": "Ba-F-O-S",
"density": 4.3449046461547125,
"density_atomic": 0.05543839098557569,
"volume": 162.34237393977898,
"volume_molar": 10.86276252419894,
"formula_full": "Ba2 S2 O3 F2",
"formula_reduced": "Ba2S2O3F2",
"formula_anonymous": "A2B2C2D3",
"energy_above_hull": 1.068031445,
"spacegroup": 1
},
{
"id": "jvasp-103912",
"created_at": "2022-09-04T14:36:57.409405Z",
"updated_at": "2022-09-04T14:36:57.409427Z",
"structure_string": "Zn1 H6 C5 O4\n1.0\n4.280764 -0.123613 1.291945\n1.916527 4.427707 0.703533\n0.275042 -0.286408 7.687239\nZn H C O\n1 6 5 4\ndirect\n0.273351 0.056650 0.268616 Zn\n0.350215 0.627632 0.664533 H\n0.088348 0.616856 0.537173 H\n0.227301 0.182075 0.852054 H\n0.889983 0.701619 0.971430 H\n0.946439 0.217116 0.725901 H\n0.629500 0.764225 0.832172 H\n0.562049 0.257211 0.483031 C\n0.260247 0.479514 0.617199 C\n0.058506 0.340765 0.777717 C\n0.780291 0.587969 0.908974 C\n0.529099 0.492666 0.062053 C\n0.830601 0.318438 0.419192 O\n0.544211 0.022401 0.437427 O\n0.531320 0.231762 0.054126 O\n0.315453 0.671214 0.193691 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Zn",
"H",
"C",
"O"
],
"chemical_system": "C-H-O-Zn",
"density": 2.222385117753915,
"density_atomic": 0.10952827550801464,
"volume": 146.0809998677393,
"volume_molar": 5.498252147281672,
"formula_full": "Zn1 H6 C5 O4",
"formula_reduced": "ZnH6C5O4",
"formula_anonymous": "AB4C5D6",
"energy_above_hull": 4.144828399999999,
"spacegroup": 1
}
]
}