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{
"id": "jvasp-37032",
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"updated_at": "2022-09-04T14:38:06.356503Z",
"structure_string": "Ti1 Fe1 Co1 Si1\n1.0\n2.862195 2.862195 0.000000\n2.862195 0.000000 -2.862195\n0.000000 2.862195 -2.862195\nTi Fe Co Si\n1 1 1 1\ndirect\n0.500001 0.500001 0.500001 Ti\n0.750001 0.750001 0.750001 Fe\n0.250000 0.250000 0.250000 Co\n0.000000 0.000000 0.000000 Si\n",
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{
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"structure_string": "Ti2 Fe1 Ni1 Sb2\n1.0\n4.014634 -0.001945 5.972276\n1.819311 3.578743 5.972276\n-0.003173 -0.001945 7.196205\nTi Fe Ni Sb\n2 1 1 2\ndirect\n0.371894 0.371893 0.371895 Ti\n0.878859 0.878855 0.878860 Ti\n0.997102 0.997098 0.997104 Fe\n0.501092 0.501089 0.501092 Ni\n0.123633 0.123633 0.123633 Sb\n0.627424 0.627421 0.627425 Sb\n",
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{
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"structure_string": "Ti2 Fe2 P4 O16\n1.0\n0.000000 4.888121 -0.030594\n5.881626 0.000000 0.000000\n0.000000 -0.033294 -9.858214\nTi Fe P O\n2 2 4 16\ndirect\n0.552225 0.250000 0.227710 Ti\n0.447776 0.750000 0.772289 Ti\n0.053336 0.750000 0.271451 Fe\n0.946664 0.250000 0.728548 Fe\n0.588179 0.750000 0.092035 P\n0.126202 0.250000 0.407283 P\n0.873798 0.750000 0.592716 P\n0.411822 0.250000 0.907965 P\n0.272602 0.041304 0.835564 O\n0.272602 0.458696 0.835564 O\n0.719417 0.548736 0.665685 O\n0.719417 0.951265 0.665685 O\n0.177281 0.750000 0.632590 O\n0.158196 0.250000 0.559360 O\n0.841804 0.750000 0.440639 O\n0.727398 0.541304 0.164435 O\n0.280584 0.451265 0.334314 O\n0.280584 0.048736 0.334314 O\n0.720021 0.250000 0.889544 O\n0.727398 0.958697 0.164435 O\n0.279980 0.750000 0.110455 O\n0.340933 0.250000 0.060541 O\n0.822720 0.250000 0.367409 O\n0.659068 0.750000 0.939458 O\n",
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],
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{
"id": "jvasp-98267",
"created_at": "2022-09-04T14:35:57.224855Z",
"updated_at": "2022-09-04T14:35:57.224872Z",
"structure_string": "Ti4 Fe2 P4 O20\n1.0\n6.404351 0.000000 -3.746255\n0.000000 7.385530 0.000000\n-0.062486 0.000000 7.470781\nTi Fe P O\n4 2 4 20\ndirect\n0.977573 0.273298 0.717060 Ti\n0.022426 0.726701 0.282940 Ti\n0.477574 0.226701 0.217060 Ti\n0.522425 0.773298 0.782940 Ti\n0.000000 0.000000 0.000000 Fe\n0.500000 0.500000 0.500000 Fe\n0.748156 0.373425 -0.000840 P\n0.248156 0.126575 0.499159 P\n0.251844 0.626575 0.000841 P\n0.751844 0.873425 0.500841 P\n0.909324 -0.001564 0.680927 O\n0.845834 0.244763 0.908673 O\n0.920415 0.488551 0.175586 O\n0.590675 0.498436 0.819073 O\n0.272144 0.661831 0.496731 O\n0.579585 0.988551 0.324415 O\n0.864829 0.757373 0.418448 O\n0.227856 0.161831 0.003269 O\n0.345834 0.255237 0.408673 O\n0.409324 0.501564 0.180927 O\n0.079584 0.511449 0.824415 O\n0.772144 0.838169 0.996731 O\n0.654165 0.744763 0.591327 O\n0.090676 0.001564 0.319073 O\n0.135171 0.242627 0.581552 O\n0.727855 0.338169 0.503269 O\n0.635171 0.257373 0.081553 O\n0.364828 0.742627 0.918448 O\n0.154166 0.755237 0.091327 O\n0.420415 0.011449 0.675585 O\n",
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"formula_full": "Ti4 Fe2 P4 O20",
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{
"id": "jvasp-37027",
"created_at": "2022-09-04T14:38:05.548441Z",
"updated_at": "2022-09-04T14:38:05.548463Z",
"structure_string": "Ti1 Ga1 Fe1 Co1\n1.0\n2.898677 2.898677 0.000000\n2.898677 -0.000000 -2.898677\n-0.000000 2.898677 -2.898677\nTi Ga Fe Co\n1 1 1 1\ndirect\n0.500001 0.500001 0.500001 Ti\n0.000000 0.000000 0.000000 Ga\n0.750001 0.750001 0.750001 Fe\n0.250000 0.250000 0.250000 Co\n",
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"elements": [
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],
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"formula_full": "Ti1 Ga1 Fe1 Co1",
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"spacegroup": 216
},
{
"id": "jvasp-101891",
"created_at": "2022-09-04T14:36:39.340718Z",
"updated_at": "2022-09-04T14:36:39.340731Z",
"structure_string": "Ti1 H22 C12 O4\n1.0\n4.773832 0.146807 0.485565\n1.781593 7.101250 2.843916\n-0.108657 -0.275290 9.796747\nTi H C O\n1 22 12 4\ndirect\n0.292340 0.331282 0.132733 Ti\n0.501047 0.668903 0.622107 H\n0.392133 0.964612 0.152150 H\n0.398052 0.000207 0.324515 H\n0.571184 0.617593 -0.004672 H\n0.218144 0.696188 0.069893 H\n0.304957 0.510329 0.720856 H\n0.719111 0.986153 0.214364 H\n0.357977 0.366966 0.528148 H\n0.701691 0.370732 0.576974 H\n0.662167 0.668377 0.356435 H\n0.247276 0.638910 0.905820 H\n0.264038 0.889807 0.719952 H\n0.339795 0.633250 0.306960 H\n0.850721 0.935464 0.890968 H\n0.654010 0.134852 0.755394 H\n0.244833 0.090196 0.884459 H\n0.064068 0.288014 0.743494 H\n0.105336 0.838025 0.438461 H\n0.834856 0.747205 0.741262 H\n0.679362 0.937556 0.586841 H\n0.068123 0.086230 0.580209 H\n0.925743 0.662357 0.514943 H\n0.027124 0.172213 0.838295 C\n0.042854 0.971353 0.678951 C\n0.875547 0.051975 0.794161 C\n0.061974 0.738036 0.541955 C\n0.888772 0.847645 0.640003 C\n0.548200 0.562903 0.365468 C\n0.859061 0.260167 0.947148 C\n0.346752 0.595125 0.610173 C\n0.725903 0.423161 0.295953 C\n0.480474 0.033322 0.212446 C\n0.349664 0.602208 0.011383 C\n0.492309 0.460751 0.525188 C\n-0.000934 0.410163 0.275482 O\n0.000111 0.325443 0.016661 O\n0.595818 0.268051 0.968012 O\n0.607681 0.315883 0.264818 O\n",
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],
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"formula_full": "Ti1 H22 C12 O4",
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"formula_anonymous": "AB4C12D22",
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{
"id": "jvasp-101890",
"created_at": "2022-09-04T14:36:38.553579Z",
"updated_at": "2022-09-04T14:36:38.553614Z",
"structure_string": "Ti1 H10 C6 O4\n1.0\n4.665601 -0.087612 0.677548\n0.906799 5.904753 1.642370\n-0.017355 0.221823 6.956707\nTi H C O\n1 10 6 4\ndirect\n0.970675 0.801259 0.710788 Ti\n0.912458 0.773209 0.332306 H\n0.006848 0.502504 0.512411 H\n0.248536 0.941587 0.967600 H\n0.860568 0.991735 -0.003505 H\n0.283269 0.677295 0.379715 H\n0.799190 0.182347 0.239785 H\n0.644015 0.403970 0.344333 H\n0.179952 0.436787 0.182544 H\n0.325849 0.209994 0.083557 H\n0.061426 0.192216 0.808109 H\n0.055087 0.011400 0.886762 C\n0.059014 0.678806 0.447499 C\n0.465539 0.094344 0.475326 C\n0.495807 0.516541 0.937467 C\n0.590633 0.264805 0.292951 C\n0.385928 0.351623 0.127992 C\n0.747747 0.575697 0.922559 O\n0.633550 -0.004178 0.618974 O\n0.214023 0.050484 0.485672 O\n0.332949 0.591917 0.794475 O\n",
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"formula_full": "Ti1 H10 C6 O4",
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{
"id": "jvasp-112081",
"created_at": "2022-09-04T14:38:43.911680Z",
"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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{
"id": "jvasp-112027",
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"structure_string": "Ti1 H26 C14 O4\n1.0\n4.853996 0.061355 0.212739\n1.765758 7.159087 2.207886\n0.171611 0.213997 10.562369\nTi H C O\n1 26 14 4\ndirect\n0.618159 0.363711 0.181904 Ti\n0.385449 0.601297 0.607585 H\n0.477865 0.514436 0.380746 H\n0.531415 0.264009 0.439260 H\n0.706647 0.261909 0.968304 H\n0.338065 0.390807 0.949753 H\n0.530079 0.714364 0.698627 H\n0.192060 0.410509 0.368669 H\n0.520870 0.988724 0.495593 H\n0.177671 0.953405 0.539371 H\n0.197087 0.793089 0.363003 H\n0.542810 0.831409 0.319555 H\n0.819567 0.240050 0.588948 H\n0.616648 0.514655 0.914380 H\n0.199204 0.389917 0.627262 H\n0.254157 0.052364 0.721395 H\n0.560057 0.039472 0.901002 H\n0.586688 0.798825 0.926702 H\n0.671393 0.879640 0.130331 H\n0.105895 0.104964 0.864818 H\n0.983962 0.948169 0.060200 H\n0.827875 0.900633 0.721209 H\n0.642614 0.285353 0.730953 H\n0.946079 0.718687 0.544694 H\n0.815884 0.586257 0.463770 H\n0.999935 0.455093 0.758058 H\n0.103977 0.774771 0.839892 H\n0.844410 0.855730 0.061285 C\n0.980684 0.429414 0.662106 C\n0.712048 0.901001 0.922029 C\n0.930241 0.904368 0.810446 C\n0.051723 0.079310 0.773378 C\n0.821842 0.612691 0.560232 C\n0.853109 0.259491 0.685541 C\n0.014837 0.654166 0.112887 C\n0.383910 0.892418 0.501676 C\n0.521182 0.698316 0.598911 C\n0.205413 0.080074 0.268921 C\n0.422736 0.393996 0.363345 C\n0.552239 0.389446 0.978095 C\n0.337237 0.885832 0.359914 C\n0.931311 0.132372 0.259441 O\n0.874167 0.523778 0.150752 O\n0.281181 0.617514 0.116778 O\n0.363573 0.184395 0.206992 O\n",
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{
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"created_at": "2022-09-04T14:38:42.892285Z",
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"structure_string": "Ti1 H20 C11 O4\n1.0\n4.777061 -0.167630 0.362164\n0.082657 6.972412 1.591519\n-0.233627 -0.546211 9.121700\nTi H C O\n1 20 11 4\ndirect\n0.028891 0.113594 0.112420 Ti\n0.862077 0.585591 0.517746 H\n0.036597 0.805426 0.322614 H\n0.084515 0.017480 0.401663 H\n0.093448 0.393087 -0.105184 H\n0.032145 0.187618 0.810657 H\n0.774309 0.431655 0.684962 H\n0.378061 0.913458 0.316096 H\n0.385527 0.288704 0.559468 H\n0.725427 0.260508 0.481989 H\n0.379307 0.241135 -0.139426 H\n0.250638 0.494243 0.342211 H\n0.439613 0.923812 0.705278 H\n0.723880 0.907836 0.577580 H\n0.340759 0.701651 0.534411 H\n0.330359 0.578883 0.717568 H\n0.495770 0.600682 0.946227 H\n0.816611 0.641233 0.028910 H\n0.953181 0.675608 0.774832 H\n0.930631 0.907462 0.811167 H\n0.593643 0.593670 0.306425 H\n0.658183 0.706650 0.954683 C\n0.804028 0.782429 0.801205 C\n0.471942 0.652910 0.627963 C\n0.604951 0.828304 0.674765 C\n0.473431 0.460539 0.341551 C\n0.530984 0.866593 0.022641 C\n0.685206 0.509779 0.584709 C\n0.538462 0.336503 0.226418 C\n0.153751 0.940377 0.311379 C\n0.155656 0.245381 -0.108484 C\n0.564859 0.366162 0.496660 C\n0.798643 0.299583 0.202971 O\n0.706005 -0.019707 0.070611 O\n0.272462 -0.108463 0.029709 O\n0.348493 0.274598 0.157005 O\n",
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"formula_full": "Ti1 H20 C11 O4",
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{
"id": "jvasp-112063",
"created_at": "2022-09-04T14:38:44.109535Z",
"updated_at": "2022-09-04T14:38:44.109576Z",
"structure_string": "Ti1 H18 C10 O4\n1.0\n5.980833 0.047549 -0.497683\n-0.587334 5.167356 -1.250212\n-0.140328 0.196373 9.145730\nTi H C O\n1 18 10 4\ndirect\n0.692823 0.358115 0.690260 Ti\n0.181719 0.909568 0.231646 H\n0.047134 0.130488 0.606951 H\n0.889303 0.734468 0.900998 H\n-0.003838 0.786998 0.733744 H\n0.092971 0.533762 0.820506 H\n0.158890 0.650633 0.073137 H\n0.787790 0.936833 0.522853 H\n0.219788 0.347368 0.250859 H\n0.892584 0.192079 0.440135 H\n0.083695 0.612974 0.517727 H\n0.266977 0.856132 0.478943 H\n0.411835 0.796294 0.903172 H\n0.269349 0.046146 -0.006086 H\n0.570299 0.163964 0.208861 H\n0.758419 0.978056 0.107486 H\n0.582842 0.778372 0.303599 H\n0.550304 0.576431 0.121672 H\n0.972321 0.502388 0.262523 H\n0.497107 0.753857 0.188612 C\n0.580118 0.985255 0.125236 C\n0.438878 -0.009039 0.977035 C\n0.225648 0.646457 0.454063 C\n0.157170 0.536303 0.284626 C\n0.536162 0.152612 0.879722 C\n0.413093 0.534404 0.528914 C\n0.879621 0.130566 0.546580 C\n0.949623 0.639575 0.795406 C\n0.240437 0.720279 0.189118 C\n0.459282 0.303030 0.486223 O\n0.407200 0.242196 0.786526 O\n0.750174 0.199027 0.876852 O\n0.532801 0.670905 0.649360 O\n",
"nsites": 33,
"nelements": 4,
"elements": [
"Ti",
"H",
"C",
"O"
],
"chemical_system": "C-H-O-Ti",
"density": 1.4620088787122771,
"density_atomic": 0.11616517412886895,
"volume": 284.07825535896956,
"volume_molar": 5.184118910990724,
"formula_full": "Ti1 H18 C10 O4",
"formula_reduced": "TiH18(C5O2)2",
"formula_anonymous": "AB4C10D18",
"energy_above_hull": 4.684759767676768,
"spacegroup": 1
},
{
"id": "jvasp-112046",
"created_at": "2022-09-04T14:38:43.441912Z",
"updated_at": "2022-09-04T14:38:43.441930Z",
"structure_string": "Ti1 H2 C2 O6\n1.0\n4.411506 0.047577 1.967591\n1.334529 4.668161 2.811450\n0.137724 0.131865 5.606368\nTi H C O\n1 2 2 6\ndirect\n0.476893 0.238163 0.013433 Ti\n0.002412 0.672661 0.039018 H\n0.948981 0.212086 0.577420 H\n0.565502 0.791207 0.554846 C\n0.388020 0.696898 0.460514 C\n0.093047 0.465755 0.153744 O\n0.859813 0.097956 0.785066 O\n0.627687 0.036163 0.372395 O\n0.631193 0.624095 0.793618 O\n0.325995 0.879238 0.215494 O\n0.322265 0.458171 0.627628 O\n",
"nsites": 11,
"nelements": 4,
"elements": [
"Ti",
"H",
"C",
"O"
],
"chemical_system": "C-H-O-Ti",
"density": 2.5063752490085007,
"density_atomic": 0.0977224988583792,
"volume": 112.56363814377436,
"volume_molar": 6.162491575995585,
"formula_full": "Ti1 H2 C2 O6",
"formula_reduced": "TiH2(CO3)2",
"formula_anonymous": "AB2C2D6",
"energy_above_hull": 3.76438993939394,
"spacegroup": 5
}
]
}