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{
"id": "jvasp-119453",
"created_at": "2022-09-04T14:38:33.539159Z",
"updated_at": "2022-09-04T14:38:33.539177Z",
"structure_string": "Sr1 La2 Mn3 O9\n1.0\n5.478227 0.002254 -0.003991\n-2.741843 4.744774 -0.003044\n0.002905 0.002923 6.703669\nSr La Mn O\n1 2 3 9\ndirect\n0.000003 0.999994 -0.000001 Sr\n0.666656 0.333317 0.330727 La\n0.333350 0.666674 0.669273 La\n0.666681 0.333336 0.834811 Mn\n0.333328 0.666653 0.165190 Mn\n0.000004 -0.000002 0.500000 Mn\n0.830822 0.661599 0.660704 O\n0.169190 0.338400 0.339301 O\n0.830830 0.169251 0.660669 O\n0.169182 0.830746 0.339330 O\n0.338475 0.169254 0.660638 O\n0.661536 0.830742 0.339362 O\n0.500003 0.499991 0.000004 O\n0.000001 0.499991 0.000002 O\n0.500002 -0.000010 -0.000004 O\n",
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{
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"structure_string": "Sn1 H10 C6 O6\n1.0\n4.630112 0.072551 -0.797973\n-1.251454 6.412514 -0.928916\n0.157777 0.161288 7.084569\nSn H C O\n1 10 6 6\ndirect\n0.174252 0.698058 0.270444 Sn\n0.967608 0.098589 0.035589 H\n0.919428 0.912992 0.827751 H\n0.380870 0.297536 0.505284 H\n0.429063 0.483119 0.713132 H\n0.927685 0.381307 0.822189 H\n0.866065 0.197479 0.611832 H\n0.419618 0.453996 0.096865 H\n0.482404 0.198626 0.929021 H\n0.928857 0.942093 0.444022 H\n0.420804 0.014788 0.718673 H\n0.799326 0.994123 0.926588 C\n0.549159 0.401993 0.614287 C\n0.755630 0.276704 0.717982 C\n0.651541 0.838944 0.033944 C\n0.696948 0.557179 0.506939 C\n0.592850 0.119398 0.822880 C\n0.939220 0.526717 0.456802 O\n0.115096 0.970314 0.397192 O\n0.233384 0.425796 0.143702 O\n0.409260 0.869402 0.084069 O\n0.766040 0.679090 0.073204 O\n0.582456 0.717045 0.467697 O\n",
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{
"id": "jvasp-112081",
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"updated_at": "2022-09-04T14:38:43.911717Z",
"structure_string": "Ti1 H22 C12 O4\n1.0\n4.918283 -0.125004 0.828402\n-0.471792 6.851110 1.955817\n-0.078281 0.012055 10.151205\nTi H C O\n1 22 12 4\ndirect\n0.587903 0.299680 0.119022 Ti\n0.047185 0.794705 0.508540 H\n0.268889 0.188402 0.373527 H\n0.398257 0.979666 0.323398 H\n0.278394 0.544909 0.977175 H\n0.413979 0.390483 0.874290 H\n0.912460 0.607741 0.662953 H\n0.127706 0.098896 0.247647 H\n0.632938 0.460431 0.515607 H\n-0.010741 0.443734 0.483260 H\n0.062711 0.706421 0.270570 H\n0.630083 0.589116 0.890443 H\n0.632188 0.165855 0.749030 H\n0.730050 0.786475 0.306624 H\n0.104041 0.109946 0.736358 H\n0.044317 0.860452 0.746181 H\n0.817527 0.775770 0.987769 H\n0.141388 0.908486 0.972142 H\n0.514656 0.813378 0.488381 H\n0.484922 0.089360 0.560914 H\n0.839878 0.088202 0.516984 H\n0.521164 0.915457 0.814392 H\n0.464385 0.712452 0.669167 H\n0.937776 0.917860 0.943784 C\n0.680545 0.020193 0.739620 C\n0.957930 -0.020586 0.783506 C\n0.613554 0.801616 0.579230 C\n0.659089 0.009800 0.592644 C\n0.848078 0.658603 0.318389 C\n0.795223 0.061020 0.006241 C\n0.867989 0.690270 0.561026 C\n0.737136 0.529613 0.242613 C\n0.313796 0.120642 0.288634 C\n0.460070 0.476787 0.943694 C\n0.831962 0.547647 0.474603 C\n0.879488 0.395280 0.210985 O\n0.928701 0.215293 0.015259 O\n0.538260 0.041377 0.052043 O\n0.502218 0.540394 0.207204 O\n",
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"formula_full": "Ti1 H22 C12 O4",
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{
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"created_at": "2022-09-04T14:38:42.936456Z",
"updated_at": "2022-09-04T14:38:42.936482Z",
"structure_string": "Na2 Sr2 Mg4 F14\n1.0\n6.481765 -0.001404 -3.541622\n-2.131961 5.974559 -3.783616\n-0.007307 0.001404 7.386224\nNa Sr Mg F\n2 2 4 14\ndirect\n-0.000000 -0.000000 0.499999 Na\n0.000000 0.500000 -0.000000 Na\n0.000000 0.000000 0.000000 Sr\n0.499999 -0.000000 0.500000 Sr\n0.499999 0.500000 0.499999 Mg\n0.500000 0.000000 0.000000 Mg\n0.500000 0.500000 -0.000000 Mg\n-0.000000 0.500000 0.499999 Mg\n0.179324 0.826381 0.757376 F\n0.569003 0.421947 0.742622 F\n0.181234 0.431235 0.749999 F\n0.578688 0.828688 0.749999 F\n0.820675 0.578053 0.647056 F\n0.430995 0.173619 0.852942 F\n0.421311 0.171312 0.250000 F\n0.430996 0.578053 0.257377 F\n0.818765 0.568765 0.250000 F\n0.569004 0.826382 0.147057 F\n0.885245 0.135246 0.749999 F\n0.114754 0.864754 0.249999 F\n0.820675 0.173619 0.242623 F\n0.179324 0.421947 0.352942 F\n",
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{
"id": "jvasp-116484",
"created_at": "2022-09-04T14:38:42.938285Z",
"updated_at": "2022-09-04T14:38:42.938310Z",
"structure_string": "Li4 Mn2 Sn2 S8\n1.0\n6.828645 0.000000 0.000000\n-0.000000 5.035991 4.041024\n-0.000000 0.033445 10.240983\nLi Mn Sn S\n4 2 2 8\ndirect\n0.338507 0.165151 0.225840 Li\n0.661492 0.165151 0.725840 Li\n0.833187 0.913454 0.479125 Li\n0.166813 0.913455 0.979125 Li\n0.169762 0.418686 0.475933 Mn\n0.830237 0.418687 0.975932 Mn\n0.669454 0.667216 0.227192 Sn\n0.330545 0.667217 0.727191 Sn\n0.333538 0.539728 0.229344 S\n0.666461 0.539729 0.729343 S\n0.839020 0.293701 0.476576 S\n0.160979 0.293701 0.976575 S\n0.832151 0.789869 0.975747 S\n0.167849 0.789869 0.475748 S\n0.676169 0.047126 0.225341 S\n0.323831 0.047127 0.725340 S\n",
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{
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"created_at": "2022-09-04T14:38:45.726238Z",
"updated_at": "2022-09-04T14:38:45.726267Z",
"structure_string": "Pr4 B4 Mo2 O18\n1.0\n5.163476 -0.017445 1.264555\n1.636573 6.606216 1.868033\n-0.005225 -0.017722 10.608445\nPr B Mo O\n4 4 2 18\ndirect\n0.844844 0.794832 0.952547 Pr\n0.370184 0.079547 0.685312 Pr\n0.629817 0.920453 0.314688 Pr\n0.155157 0.205168 0.047453 Pr\n0.739245 0.249084 0.843099 B\n0.457549 0.589469 0.862286 B\n0.542452 0.410531 0.137714 B\n0.260756 0.750916 0.156900 B\n0.966560 0.291067 0.418692 Mo\n0.033441 0.708933 0.581307 Mo\n0.310000 0.185080 0.442448 O\n0.475549 0.782688 0.855718 O\n0.691732 0.458332 0.813330 O\n0.145751 0.443870 0.622778 O\n0.546495 0.144710 0.859760 O\n0.009024 0.863505 0.134800 O\n0.690001 0.814920 0.557552 O\n0.230460 0.791693 0.428904 O\n0.767071 0.475308 0.076940 O\n0.990977 0.136495 0.865199 O\n0.232930 0.524692 0.923059 O\n0.453506 0.855290 0.140240 O\n0.769541 0.208307 0.571095 O\n0.524452 0.217312 0.144282 O\n0.079487 0.828355 0.701112 O\n0.920514 0.171645 0.298887 O\n0.854250 0.556130 0.377221 O\n0.308269 0.541669 0.186669 O\n",
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{
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"created_at": "2022-09-04T14:38:42.979210Z",
"updated_at": "2022-09-04T14:38:42.979241Z",
"structure_string": "Nb4 Cr1 C2 S4\n1.0\n3.302400 0.000000 0.000000\n-0.000000 5.623643 1.226740\n-0.000000 0.015297 8.670317\nNb Cr C S\n4 1 2 4\ndirect\n0.500000 0.623078 0.637670 Nb\n0.000000 0.120447 0.635978 Nb\n0.500000 0.376922 0.362330 Nb\n0.000000 0.879553 0.364022 Nb\n0.000000 0.000000 0.000000 Cr\n0.000000 0.500000 0.500000 C\n0.500000 0.000000 0.500000 C\n0.500000 0.772993 0.157339 S\n0.000000 0.274248 0.162543 S\n0.500000 0.227007 0.842661 S\n0.000000 0.725752 0.837457 S\n",
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{
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"created_at": "2022-09-04T14:38:33.533495Z",
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"structure_string": "Na2 Sb2 P4 S12\n1.0\n0.000000 6.538192 -0.059149\n7.477270 0.000000 0.000000\n0.000000 -0.472030 -9.339188\nNa Sb P S\n2 2 4 12\ndirect\n0.305801 0.548456 0.499060 Na\n0.694199 0.048456 0.500940 Na\n0.189524 0.264027 0.016266 Sb\n0.810475 0.764027 0.983734 Sb\n0.313704 0.830153 0.184883 P\n0.185476 0.048288 0.321626 P\n0.814524 0.548288 0.678374 P\n0.686296 0.330153 0.815118 P\n0.424526 0.239805 0.721680 S\n0.910853 0.134712 0.822072 S\n0.575474 0.739805 0.278320 S\n0.089147 0.634712 0.177929 S\n0.066363 0.628144 0.806756 S\n0.933637 0.128144 0.193245 S\n0.875214 0.441298 0.491824 S\n0.124786 0.941298 0.508176 S\n0.648575 0.447644 0.015239 S\n0.351425 0.947644 0.984761 S\n0.399620 0.244175 0.305444 S\n0.600379 0.744175 0.694557 S\n",
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{
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"created_at": "2022-09-04T14:38:43.979731Z",
"updated_at": "2022-09-04T14:38:43.979757Z",
"structure_string": "Li6 V3 Co3 O12\n1.0\n4.892416 0.035664 1.660262\n-0.406626 5.604402 1.105085\n-0.012381 -0.051433 7.580128\nLi V Co O\n6 3 3 12\ndirect\n0.011063 0.515637 -0.006156 Li\n0.004017 0.334172 0.661269 Li\n0.005508 -0.001124 -0.000043 Li\n0.989466 0.653058 0.340087 Li\n-0.005629 0.163711 0.332890 Li\n0.998757 0.833211 0.671615 Li\n0.508098 0.284543 -0.001379 V\n0.494535 0.882406 0.330470 V\n0.496656 0.097593 0.665283 V\n0.500448 0.429280 0.319282 Co\n0.499818 0.559061 0.676607 Co\n0.498787 0.742412 0.013205 Co\n0.755744 0.535243 0.840330 O\n0.276070 0.973399 0.170800 O\n0.242259 0.450233 0.159363 O\n0.277738 0.115140 0.497273 O\n0.252452 0.634604 0.492733 O\n0.254809 0.276916 0.845103 O\n0.281759 0.808257 0.819048 O\n0.761454 0.719106 0.170013 O\n0.718548 0.192821 0.165609 O\n0.741649 0.358183 0.503807 O\n0.717939 0.883108 0.496029 O\n0.718059 0.059022 0.836756 O\n",
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{
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"created_at": "2022-09-04T14:38:33.027557Z",
"updated_at": "2022-09-04T14:38:33.027594Z",
"structure_string": "La6 Ga2 Cu2 Se14\n1.0\n10.698348 0.000000 0.000000\n-5.349175 9.265041 0.000000\n0.000000 -0.000000 6.204147\nLa Ga Cu Se\n6 2 2 14\ndirect\n0.139869 0.774758 0.082620 La\n0.225242 0.365111 0.082620 La\n0.634889 0.860131 0.082620 La\n0.860131 0.225242 0.582620 La\n0.774758 0.634889 0.582620 La\n0.365111 0.139869 0.582620 La\n0.333333 0.666667 0.495281 Ga\n0.666667 0.333333 0.995282 Ga\n0.000000 0.000000 0.108053 Cu\n0.000000 0.000000 0.608054 Cu\n0.572802 0.090109 0.848563 Se\n0.482692 0.572802 0.348563 Se\n0.090108 0.517308 0.348563 Se\n0.427198 0.909891 0.348563 Se\n0.666667 0.333333 0.380966 Se\n0.333333 0.666667 0.880966 Se\n0.901832 0.157013 0.096470 Se\n0.098168 0.842987 0.596471 Se\n0.744818 0.901832 0.596471 Se\n0.842987 0.744819 0.096470 Se\n0.909891 0.482692 0.848563 Se\n0.255181 0.098168 0.096470 Se\n0.157013 0.255181 0.596471 Se\n0.517308 0.427198 0.848563 Se\n",
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{
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"structure_string": "As2 Xe4 O2 F20\n1.0\n7.432884 0.092393 -4.294050\n-2.432699 7.024121 -4.294050\n-0.064917 -0.092393 8.583846\nAs Xe O F\n2 4 2 20\ndirect\n0.000000 0.000000 0.000000 As\n0.500000 0.500000 -0.000000 As\n0.499999 0.500000 0.500000 Xe\n-0.000000 0.000000 0.500000 Xe\n0.500000 -0.000000 -0.000000 Xe\n-0.000000 0.500000 -0.000000 Xe\n0.500000 0.000000 0.500000 O\n-0.000000 0.500000 0.500000 O\n0.645408 0.645408 -0.000001 F\n0.760077 0.260077 0.716315 F\n0.239922 0.739922 0.283685 F\n0.456238 0.956239 0.716315 F\n0.260077 0.543761 0.500000 F\n0.956238 0.239922 0.500000 F\n0.354591 0.354592 -0.000000 F\n0.543761 0.043761 0.283685 F\n0.854591 0.854591 -0.000001 F\n0.313928 0.592911 0.906840 F\n0.407089 0.313929 0.721018 F\n0.592910 0.686071 0.278982 F\n0.739922 0.456238 0.500000 F\n0.907088 0.186071 0.093160 F\n0.686071 0.407089 0.093160 F\n0.092911 0.813929 0.906840 F\n0.813928 0.907089 0.721017 F\n0.186071 0.092911 0.278983 F\n0.145408 0.145408 -0.000000 F\n0.043761 0.760078 0.500000 F\n",
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},
{
"id": "jvasp-49238",
"created_at": "2022-09-04T14:38:34.108655Z",
"updated_at": "2022-09-04T14:38:34.108679Z",
"structure_string": "Zn4 P6 S1 N12\n1.0\n6.718808 -0.000000 -2.375457\n-3.359403 5.818659 -2.375457\n0.000000 0.000000 7.126371\nZn P S N\n4 6 1 12\ndirect\n0.331361 0.331361 0.331361 Zn\n-0.000000 -0.000000 0.668639 Zn\n0.000000 0.668639 -0.000000 Zn\n0.668639 0.000000 -0.000000 Zn\n0.500000 0.250000 0.750000 P\n0.500001 0.750000 0.250000 P\n0.250000 0.500000 0.750000 P\n0.750001 0.500000 0.250000 P\n0.250001 0.750000 0.500000 P\n0.750000 0.250000 0.500000 P\n0.000000 0.000000 0.000000 S\n0.449466 0.729528 -0.000000 N\n0.000000 0.449465 0.729528 N\n0.729528 0.449465 -0.000000 N\n0.000000 0.729528 0.449465 N\n0.719938 0.270472 0.270472 N\n0.270473 0.719938 0.270472 N\n0.729528 0.000000 0.449465 N\n0.280063 0.550535 0.550534 N\n0.550535 0.280063 0.550534 N\n0.270472 0.270472 0.719937 N\n0.550535 0.550535 0.280062 N\n0.449465 -0.000000 0.729528 N\n",
"nsites": 23,
"nelements": 4,
"elements": [
"Zn",
"P",
"S",
"N"
],
"chemical_system": "N-P-S-Zn",
"density": 3.8600101653914676,
"density_atomic": 0.08255516904463557,
"volume": 278.60157354368033,
"volume_molar": 7.294686486250152,
"formula_full": "Zn4 P6 S1 N12",
"formula_reduced": "Zn4P6SN12",
"formula_anonymous": "AB4C6D12",
"energy_above_hull": 4.142859721739131,
"spacegroup": 217
}
]
}