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{
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{
"id": "jvasp-52114",
"created_at": "2022-09-04T14:38:33.593771Z",
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"structure_string": "Co1 P2 O7\n1.0\n4.388114 -0.055213 -0.068027\n-0.676903 4.938736 0.020720\n-0.676793 -0.989106 4.838734\nCo P O\n1 2 7\ndirect\n0.723597 0.444820 0.947286 Co\n0.132104 0.004637 0.797254 P\n0.315091 0.594855 0.387469 P\n0.543206 0.675271 0.196003 O\n0.005711 0.395088 0.243885 O\n0.223596 0.886743 0.505362 O\n0.441484 0.148222 0.997019 O\n0.996165 0.766877 0.919943 O\n0.903989 0.196105 0.716837 O\n0.451032 0.472164 0.625229 O\n",
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{
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"structure_string": "Ti1 V4 Co1 O12\n1.0\n6.484152 0.030738 1.749744\n0.251766 6.479335 1.749744\n0.010477 0.010126 5.704596\nTi V Co O\n1 4 1 12\ndirect\n0.087750 0.912251 0.499999 Ti\n0.799912 0.609753 0.007267 V\n0.610956 0.797035 0.512206 V\n0.390248 0.200088 -0.007268 V\n0.202966 0.389045 0.487793 V\n0.912594 0.087406 -0.000001 Co\n0.186897 0.027518 0.123395 O\n0.376410 0.336032 0.682973 O\n0.364964 0.914517 0.515800 O\n0.345699 0.382922 0.183861 O\n0.663969 0.623592 0.317026 O\n0.811097 0.967782 0.395504 O\n0.617079 0.654302 0.816137 O\n0.085485 0.635037 0.484198 O\n0.911859 0.372584 0.019425 O\n0.972483 0.813104 0.876604 O\n0.627417 0.088142 0.980574 O\n0.032219 0.188904 0.604495 O\n",
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"density_atomic": 0.07518973998702037,
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"formula_anonymous": "ABC4D12",
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{
"id": "jvasp-119567",
"created_at": "2022-09-04T14:38:35.575851Z",
"updated_at": "2022-09-04T14:38:35.575869Z",
"structure_string": "Cu5 Sn2 Se7\n1.0\n6.951253 0.013748 0.900698\n4.597666 5.213594 0.900698\n-0.003602 -0.001630 9.050629\nCu Sn Se\n5 2 7\ndirect\n0.732141 0.267860 0.500000 Cu\n0.886968 0.405147 0.074244 Cu\n0.594853 0.113032 0.925756 Cu\n0.448915 0.978348 0.357919 Cu\n0.021652 0.551085 0.642081 Cu\n0.148945 0.702350 0.224374 Sn\n0.297650 0.851055 0.775626 Sn\n0.354223 0.349412 0.443183 Se\n0.650588 0.645777 0.556818 Se\n0.514150 0.485850 0.000000 Se\n0.048803 0.114176 0.292224 Se\n0.885824 0.951196 0.707776 Se\n0.742433 0.809541 0.138551 Se\n0.190459 0.257568 0.861449 Se\n",
"nsites": 14,
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"elements": [
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"density": 5.618106901712123,
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"volume": 327.4521912627727,
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{
"id": "jvasp-119614",
"created_at": "2022-09-04T14:38:36.214018Z",
"updated_at": "2022-09-04T14:38:36.214044Z",
"structure_string": "Gd1 H9 C5 N2 O8\n1.0\n6.475040 0.109364 1.831058\n2.503610 5.972440 1.831058\n0.132487 0.089742 6.587188\nGd H C N O\n1 9 5 2 8\ndirect\n0.052329 0.947671 0.000000 Gd\n0.969312 0.030688 0.500001 H\n0.618407 0.754018 0.101328 H\n0.245982 0.381592 0.898673 H\n0.844369 0.594925 0.396919 H\n0.405075 0.155631 0.603082 H\n0.552933 0.696830 0.524013 H\n0.303170 0.447067 0.475988 H\n0.604268 0.425190 0.820333 H\n0.574810 0.395732 0.179668 H\n0.574364 0.243027 0.300760 C\n0.756973 0.425635 0.699241 C\n0.115384 0.405536 0.048056 C\n0.594464 0.884616 0.951945 C\n0.124380 0.875620 0.500000 C\n0.716962 0.586332 0.526680 N\n0.413668 0.283038 0.473321 N\n0.214719 0.795829 0.666953 O\n0.204171 0.785281 0.333048 O\n0.950737 0.281895 0.729158 O\n0.718104 0.049263 0.270843 O\n0.420703 0.935516 0.874915 O\n0.064484 0.579297 0.125086 O\n0.737440 0.971848 0.868632 O\n0.028151 0.262560 0.131369 O\n",
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"density_atomic": 0.09965725667905034,
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{
"id": "jvasp-119651",
"created_at": "2022-09-04T14:38:36.579903Z",
"updated_at": "2022-09-04T14:38:36.579929Z",
"structure_string": "Na4 Nd4 Pt2 O12\n1.0\n6.601287 0.014754 0.127778\n0.100635 6.600536 0.127778\n0.014834 0.014642 6.651399\nNa Nd Pt O\n4 4 2 12\ndirect\n0.242507 0.757493 0.500000 Na\n0.754361 0.245639 0.000000 Na\n0.895988 0.754420 0.144584 Na\n0.245579 0.104011 0.855417 Na\n0.611463 0.388536 0.500000 Nd\n0.756659 0.885847 0.647163 Nd\n0.376792 0.623208 0.000000 Nd\n0.114153 0.243340 0.352838 Nd\n0.506961 0.001431 0.243668 Pt\n0.998569 0.493039 0.756333 Pt\n0.073876 0.783638 0.809698 O\n0.449945 0.308095 0.187036 O\n0.574350 0.942342 0.945698 O\n0.797098 0.085366 0.316811 O\n0.057658 0.425649 0.054303 O\n0.216362 0.926124 0.190303 O\n0.914633 0.202901 0.683190 O\n0.554454 0.704090 0.323975 O\n0.431384 0.060611 0.535315 O\n0.295909 0.445546 0.676026 O\n0.691904 0.550054 0.812965 O\n0.939389 0.568616 0.464686 O\n",
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"density": 7.169152645535517,
"density_atomic": 0.07591954471369576,
"volume": 289.78045222696437,
"volume_molar": 7.932266694578342,
"formula_full": "Na4 Nd4 Pt2 O12",
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{
"id": "jvasp-111110",
"created_at": "2022-09-04T14:38:37.892307Z",
"updated_at": "2022-09-04T14:38:37.892338Z",
"structure_string": "Al1 Ag1 P2 Se6\n1.0\n6.346376 -0.000047 0.894699\n-3.365735 5.380364 0.894699\n0.038076 0.068731 7.095145\nAl Ag P Se\n1 1 2 6\ndirect\n0.332821 0.667178 0.000000 Al\n0.666971 0.333028 0.000000 Ag\n0.053372 0.052834 0.834238 P\n0.947167 0.946627 0.165763 P\n0.119491 0.436894 0.748014 Se\n0.397659 0.041755 0.743693 Se\n0.958246 0.602341 0.256308 Se\n0.563106 0.880509 0.251987 Se\n0.724966 0.763791 0.746964 Se\n0.236208 0.275035 0.253037 Se\n",
"nsites": 10,
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"density": 4.610942302113258,
"density_atomic": 0.041409951301540675,
"volume": 241.48784738193947,
"volume_molar": 14.542738087634367,
"formula_full": "Al1 Ag1 P2 Se6",
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"formula_anonymous": "ABC2D6",
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"spacegroup": 5
},
{
"id": "jvasp-119733",
"created_at": "2022-09-04T14:38:36.950490Z",
"updated_at": "2022-09-04T14:38:36.950509Z",
"structure_string": "Ti1 V4 Cu1 O12\n1.0\n6.465871 0.072844 1.730416\n0.276147 6.460382 1.730416\n-0.017400 -0.016861 5.807859\nTi V Cu O\n1 4 1 12\ndirect\n0.082805 0.917195 0.000001 Ti\n0.801927 0.615438 0.502150 V\n0.608709 0.789056 0.017529 V\n0.384562 0.198073 0.497852 V\n0.210944 0.391291 0.982472 V\n0.904462 0.095537 0.500001 Cu\n0.183307 0.029668 0.636544 O\n0.371998 0.334471 0.191794 O\n0.362787 0.906893 0.028941 O\n0.359650 0.377860 0.688345 O\n0.665528 0.628002 0.808208 O\n0.798211 0.964145 0.923867 O\n0.622140 0.640349 0.311657 O\n0.093107 0.637213 0.971060 O\n0.929132 0.385454 0.511789 O\n0.970332 0.816692 0.363457 O\n0.614545 0.070868 0.488213 O\n0.035855 0.201789 0.076134 O\n",
"nsites": 18,
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"elements": [
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],
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"formula_full": "Ti1 V4 Cu1 O12",
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"formula_anonymous": "ABC4D12",
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{
"id": "jvasp-119742",
"created_at": "2022-09-04T14:38:36.994525Z",
"updated_at": "2022-09-04T14:38:36.994544Z",
"structure_string": "Co6 O7 F5\n1.0\n4.406410 -0.001831 0.006491\n0.249585 4.399336 0.006491\n-0.006213 -0.005868 8.824201\nCo O F\n6 7 5\ndirect\n0.990773 0.997042 0.674982 Co\n0.023172 0.976828 -0.000000 Co\n0.002959 0.009226 0.325017 Co\n0.521725 0.534314 0.826675 Co\n0.498050 0.501950 0.500000 Co\n0.465686 0.478275 0.173324 Co\n0.815147 0.814138 0.835833 O\n0.706773 0.319100 0.665265 O\n0.680900 0.293227 0.334735 O\n0.312733 0.714860 0.666370 O\n0.313403 0.686597 -0.000000 O\n0.185862 0.184853 0.164166 O\n0.285140 0.687267 0.333629 O\n0.794402 0.799537 0.494976 F\n0.222583 0.223607 0.834713 F\n0.200464 0.205597 0.505023 F\n0.703831 0.296169 -0.000000 F\n0.776392 0.777418 0.165287 F\n",
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{
"id": "jvasp-120424",
"created_at": "2022-09-04T14:38:37.241729Z",
"updated_at": "2022-09-04T14:38:37.241747Z",
"structure_string": "Li7 Mn4 Co1 O12\n1.0\n6.383282 -0.020276 0.696028\n0.702383 6.344553 0.696028\n0.072304 0.064534 4.901213\nLi Mn Co O\n7 4 1 12\ndirect\n0.092001 0.429853 0.757298 Li\n0.570146 0.907998 0.242703 Li\n0.927082 0.586871 0.247024 Li\n0.413128 0.072917 0.752977 Li\n0.746114 0.749731 0.755700 Li\n0.250267 0.253885 0.244301 Li\n0.332274 0.667725 0.000001 Li\n0.006178 0.993821 0.000001 Mn\n0.496113 0.503885 0.500000 Mn\n0.830059 0.169940 0.500000 Mn\n0.666155 0.333844 0.000001 Mn\n0.168200 0.831798 0.500000 Co\n0.947827 0.280834 0.121824 O\n0.449686 0.778040 0.608659 O\n0.777505 0.450505 0.633722 O\n0.270135 0.957958 0.134058 O\n0.626218 0.601522 0.139054 O\n0.109535 0.109767 0.631049 O\n0.221959 0.550313 0.391342 O\n0.719164 0.052172 0.878177 O\n0.042041 0.729864 0.865943 O\n0.549493 0.222493 0.366279 O\n0.890231 0.890463 0.368952 O\n0.398477 0.373780 0.860947 O\n",
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{
"id": "jvasp-114254",
"created_at": "2022-09-04T14:38:40.271125Z",
"updated_at": "2022-09-04T14:38:40.271144Z",
"structure_string": "Cu1 N1 O2\n1.0\n3.106878 -2.394586 0.727895\n3.106878 2.394586 0.727895\n0.605001 0.000000 3.031093\nCu N O\n1 1 2\ndirect\n0.013534 -0.013533 0.500000 Cu\n0.601642 0.398360 -0.000002 N\n0.263474 0.378589 0.196670 O\n0.621413 0.736528 0.803326 O\n",
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"spacegroup": 5
},
{
"id": "jvasp-112381",
"created_at": "2022-09-04T14:38:39.971714Z",
"updated_at": "2022-09-04T14:38:39.971736Z",
"structure_string": "Al4 In1 Ag1 Te8\n1.0\n7.399828 -0.061981 0.017665\n-2.159840 7.077880 0.017665\n-0.000154 -0.000206 8.760142\nAl In Ag Te\n4 1 1 8\ndirect\n0.987760 0.012240 0.500000 Al\n0.512205 0.487795 0.000001 Al\n0.989894 0.488840 0.754489 Al\n0.511160 0.010106 0.245512 Al\n0.503319 0.496681 0.500000 In\n0.996823 0.003178 0.000001 Ag\n0.392755 0.117599 0.988002 Te\n0.907436 0.631004 0.486756 Te\n0.882400 0.607246 0.011999 Te\n0.368996 0.092564 0.513245 Te\n0.879224 0.158244 0.258279 Te\n0.372260 0.645982 0.765407 Te\n0.841756 0.120776 0.741722 Te\n0.354018 0.627741 0.234594 Te\n",
"nsites": 14,
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],
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{
"id": "jvasp-111870",
"created_at": "2022-09-04T14:38:39.293741Z",
"updated_at": "2022-09-04T14:38:39.293766Z",
"structure_string": "Li2 V6 Zn4 O16\n1.0\n5.940839 -0.067864 -0.000010\n-0.071988 8.308967 0.000068\n-0.000009 0.000048 5.880486\nLi V Zn O\n2 6 4 16\ndirect\n0.250003 0.374998 0.997600 Li\n0.750002 0.874998 0.497593 Li\n0.249995 0.874995 0.505751 V\n0.495277 0.119648 0.742017 V\n0.004717 0.630355 0.742049 V\n0.749996 0.374996 0.005752 V\n0.995280 0.619646 0.242001 V\n0.504714 0.130356 0.242041 V\n0.493264 0.753056 0.008854 Zn\n0.993260 0.253052 0.508857 Zn\n0.006736 0.996961 0.008850 Zn\n0.506742 0.496965 0.508853 Zn\n0.483215 0.896063 0.272484 O\n0.983217 0.396060 0.772488 O\n0.511548 0.363167 0.233772 O\n0.011547 0.863165 0.733769 O\n0.284091 0.127038 0.996517 O\n0.784107 0.627033 0.496515 O\n0.516787 0.353938 0.772479 O\n0.265205 0.118331 0.494691 O\n0.488446 0.886837 0.733757 O\n0.988447 0.386835 0.233760 O\n0.734775 0.131669 0.994690 O\n0.234775 0.631667 0.494687 O\n0.215937 0.622957 0.996512 O\n0.765204 0.618331 0.994689 O\n0.016788 0.853934 0.272473 O\n0.715921 0.122962 0.496514 O\n",
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],
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}
]
}