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{
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"structure_string": "Dy1 H9 C5 N2 O8\n1.0\n5.329491 3.524659 -1.894219\n-5.329491 3.524659 1.894219\n-0.024666 0.000000 6.533121\nDy H C N O\n1 9 5 2 8\ndirect\n0.998081 0.998081 0.000000 Dy\n0.203316 0.645984 0.398874 H\n0.645983 0.203316 0.601125 H\n0.496724 0.748010 0.525550 H\n0.748010 0.496724 0.474450 H\n0.805092 0.435602 0.892824 H\n0.435602 0.805093 0.107176 H\n0.083944 0.083945 0.500000 H\n0.447984 0.472710 0.821687 H\n0.472710 0.447984 0.178313 H\n0.473757 0.293484 0.298440 C\n0.293484 0.473757 0.701559 C\n0.928322 0.928322 0.500000 C\n0.457314 0.933708 0.955003 C\n0.933708 0.457314 0.044997 C\n0.331999 0.636550 0.528651 N\n0.636550 0.331999 0.471349 N\n0.018690 0.310736 0.130507 O\n0.310735 0.018690 0.869493 O\n0.984760 0.632535 0.122826 O\n0.632535 0.984760 0.877173 O\n0.837732 0.848226 0.668563 O\n0.848226 0.837732 0.331437 O\n0.099253 0.328791 0.732817 O\n0.328790 0.099253 0.267183 O\n",
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{
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"structure_string": "Tm4 B6 O15\n1.0\n6.685786 3.860040 2.293376\n-6.685786 3.860040 2.293376\n-0.000000 -7.720080 2.293376\nTm B O\n4 6 15\ndirect\n0.198532 0.721921 0.895534 Tm\n0.721921 0.895534 0.198532 Tm\n0.005208 0.005208 0.005208 Tm\n0.895534 0.198532 0.721921 Tm\n0.501728 0.804386 0.729740 B\n0.156323 0.395042 0.496366 B\n0.395042 0.496366 0.156323 B\n0.804386 0.729740 0.501728 B\n0.729740 0.501728 0.804386 B\n0.496367 0.156322 0.395042 B\n0.914602 0.499987 0.881566 O\n0.943583 0.747689 0.686246 O\n0.532687 0.319303 0.584166 O\n0.584166 0.532687 0.319304 O\n0.747689 0.686246 0.943583 O\n0.881566 0.914602 0.499988 O\n0.115999 0.405422 0.649855 O\n0.405422 0.649855 0.115999 O\n0.686246 0.943583 0.747689 O\n0.319303 0.584166 0.532687 O\n0.649855 0.115999 0.405422 O\n0.499987 0.881566 0.914602 O\n0.289286 0.019583 0.187285 O\n0.187285 0.289286 0.019583 O\n0.019583 0.187285 0.289286 O\n",
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{
"id": "jvasp-88814",
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"structure_string": "Na2 Si4 Cu5 O14\n1.0\n5.788945 0.004839 0.146128\n2.504915 6.516317 3.301045\n-0.004292 -0.036785 7.971395\nNa Si Cu O\n2 4 5 14\ndirect\n0.232375 0.633772 0.056823 Na\n0.767624 0.366228 0.943178 Na\n0.305187 0.284639 0.905942 Si\n0.581985 0.103345 0.318422 Si\n0.418013 0.896655 0.681579 Si\n0.180274 0.932070 0.223276 Si\n0.010184 0.736542 0.632831 Cu\n0.989814 0.263458 0.367169 Cu\n0.819725 0.067930 0.776724 Cu\n0.694812 0.715361 0.094058 Cu\n0.499999 0.500000 0.500000 Cu\n0.806596 0.897289 0.033756 O\n0.511385 0.293981 0.755254 O\n0.488614 0.706019 0.244746 O\n0.811931 0.282547 0.527772 O\n0.715443 0.853063 0.547944 O\n0.939834 0.499130 0.208276 O\n0.060165 0.500870 0.791725 O\n0.284556 0.146937 0.452056 O\n0.909074 0.139983 0.265334 O\n0.090925 0.860017 0.734666 O\n0.188067 0.717453 0.472228 O\n0.193403 0.102711 0.966244 O\n0.418448 0.306402 0.078435 O\n0.581550 0.693598 0.921565 O\n",
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{
"id": "jvasp-42324",
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"structure_string": "Ca2 Fe1 P2 H8 O12\n1.0\n5.901683 0.033183 -0.010990\n1.583158 6.240589 0.035912\n1.403988 2.030254 6.404784\nCa Fe P H O\n2 1 2 8 12\ndirect\n0.703658 0.664517 0.791178 Ca\n0.296343 0.335482 0.208821 Ca\n0.000000 0.000000 0.000000 Fe\n0.774176 0.562140 0.284564 P\n0.225825 0.437859 0.715435 P\n0.770104 0.171259 0.291829 H\n0.821640 0.143992 0.623559 H\n0.624904 0.167772 0.809993 H\n0.322468 0.061277 0.672994 H\n0.178360 0.856008 0.376440 H\n0.229896 0.828740 0.708170 H\n0.677533 0.938723 0.327005 H\n0.375096 0.832227 0.190006 H\n0.759854 0.053530 0.768651 O\n0.309328 0.905864 0.775354 O\n0.240147 0.946469 0.231348 O\n0.680953 0.681315 0.452509 O\n0.979941 0.668471 0.127537 O\n0.113181 0.690710 0.622422 O\n0.425940 0.407732 0.845966 O\n0.574060 0.592267 0.154033 O\n0.886820 0.309289 0.377577 O\n0.020059 0.331528 0.872462 O\n0.319048 0.318684 0.547490 O\n0.690672 0.094135 0.224645 O\n",
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{
"id": "jvasp-40423",
"created_at": "2022-09-04T14:38:29.692510Z",
"updated_at": "2022-09-04T14:38:29.692536Z",
"structure_string": "K2 Zn1 H4 I4 O14\n1.0\n-0.000000 7.619858 0.000000\n-6.908883 3.809929 -0.044141\n2.008685 -3.809929 6.626683\nK Zn H I O\n2 1 4 4 14\ndirect\n0.024520 0.000000 0.000000 K\n0.497097 0.000000 0.000000 K\n0.960297 0.499999 0.500000 Zn\n0.573949 0.465960 0.369870 H\n0.343941 0.371121 0.470774 H\n0.244288 0.628876 0.529225 H\n0.670037 0.534040 0.630129 H\n0.007685 0.508798 0.992292 I\n0.554691 0.961370 0.515744 I\n0.000319 0.038629 0.484257 I\n0.524193 0.491200 0.007707 I\n0.060932 0.582089 0.834741 O\n0.604473 0.103383 0.785548 O\n0.251290 0.851220 0.584541 O\n0.839648 0.818135 0.535423 O\n0.691226 0.499999 0.500000 O\n0.223559 0.499999 0.500000 O\n0.438297 0.766256 0.129836 O\n0.517970 0.148778 0.415459 O\n0.922308 0.896616 0.214451 O\n0.808279 0.417911 0.165260 O\n0.074717 0.233744 0.870164 O\n0.433452 0.414845 0.134029 O\n0.122362 0.181862 0.464576 O\n0.714268 0.585153 0.865971 O\n",
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{
"id": "jvasp-22499",
"created_at": "2022-09-04T14:38:12.713994Z",
"updated_at": "2022-09-04T14:38:12.714017Z",
"structure_string": "Ca1 Ti8 S16\n1.0\n3.422212 -5.927445 -0.000000\n3.422212 5.927445 -0.000000\n0.000000 -0.000000 12.519527\nCa Ti S\n1 8 16\ndirect\n0.000000 0.000000 0.500000 Ca\n0.502168 0.004335 0.772145 Ti\n0.497832 0.995665 0.227855 Ti\n0.502167 0.497832 0.772145 Ti\n0.497832 0.502167 0.227855 Ti\n0.995665 0.497832 0.772145 Ti\n0.004335 0.502168 0.227855 Ti\n0.000000 0.000000 0.777541 Ti\n0.000000 0.000000 0.222460 Ti\n0.167315 0.334630 0.114364 S\n0.167261 0.334521 0.656437 S\n0.666667 0.333333 0.118003 S\n0.666667 0.333333 0.655358 S\n0.665369 0.832685 0.114364 S\n0.665478 0.832739 0.656437 S\n0.334630 0.167315 0.885636 S\n0.832685 0.665369 0.885636 S\n0.333333 0.666667 0.881998 S\n0.333333 0.666667 0.344642 S\n0.167261 0.832739 0.656437 S\n0.832739 0.665478 0.343563 S\n0.832685 0.167315 0.885636 S\n0.832739 0.167261 0.343563 S\n0.334521 0.167261 0.343563 S\n0.167315 0.832685 0.114364 S\n",
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{
"id": "jvasp-112221",
"created_at": "2022-09-04T14:38:46.907344Z",
"updated_at": "2022-09-04T14:38:46.907370Z",
"structure_string": "H12 Pb1 C8 O4\n1.0\n3.917629 -0.110511 -0.386702\n-1.141250 4.404507 -0.182024\n-0.063411 -0.085450 12.984944\nH Pb C O\n12 1 8 4\ndirect\n0.071794 0.922857 0.538900 H\n0.513399 0.945084 0.580000 H\n0.293741 0.809084 0.160737 H\n0.743273 0.835684 0.201531 H\n0.983715 0.392586 0.450904 H\n0.171712 0.857024 0.350151 H\n0.105687 0.338490 0.260669 H\n0.555156 0.371261 0.302289 H\n0.213616 0.283141 0.072447 H\n0.655207 0.305383 0.113570 H\n0.433262 0.419198 0.491670 H\n0.621208 0.889854 0.391756 H\n0.863535 0.114104 0.826218 Pb\n0.128078 0.637344 0.657810 C\n0.250680 0.780029 0.560183 C\n0.249677 0.555580 0.468989 C\n0.357722 0.721995 0.372488 C\n0.369189 0.506321 0.279943 C\n0.477304 0.672698 0.183440 C\n0.476331 0.448199 0.092264 C\n0.598984 0.590804 -0.005369 C\n0.229896 0.805198 0.745308 O\n0.923217 0.369133 0.652392 O\n0.497090 0.422912 0.907140 O\n0.803976 0.858961 0.000035 O\n",
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{
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"created_at": "2022-09-04T14:38:43.450202Z",
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"structure_string": "Ba5 Mn5 O15\n1.0\n5.535853 -0.016398 11.035322\n2.599842 4.887409 11.035322\n-0.027388 -0.016398 12.345981\nBa Mn O\n5 5 15\ndirect\n0.735590 0.735590 0.735592 Ba\n0.865926 0.865926 0.865927 Ba\n0.000000 0.000000 0.000000 Ba\n0.134074 0.134074 0.134074 Ba\n0.264409 0.264409 0.264409 Ba\n0.569216 0.569216 0.569217 Mn\n0.638975 0.638975 0.638976 Mn\n0.361024 0.361025 0.361025 Mn\n0.430783 0.430783 0.430784 Mn\n0.500000 0.500000 0.500000 Mn\n0.750262 0.308042 0.750263 O\n0.249737 0.691958 0.249738 O\n0.691957 0.249737 0.249738 O\n0.249737 0.249737 0.691958 O\n0.166994 0.615407 0.615408 O\n0.615407 0.615407 0.166995 O\n0.384592 0.833006 0.384593 O\n0.500000 0.500000 0.000000 O\n0.500000 -0.000000 0.500000 O\n-0.000000 0.500000 0.500000 O\n0.750262 0.750262 0.308043 O\n0.384592 0.384592 0.833006 O\n0.833005 0.384592 0.384593 O\n0.615407 0.166994 0.615408 O\n0.308042 0.750262 0.750263 O\n",
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{
"id": "jvasp-112231",
"created_at": "2022-09-04T14:38:47.135234Z",
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"structure_string": "H12 Pb1 C8 O4\n1.0\n3.973550 -0.082197 -0.188020\n-0.897760 4.237805 -0.082016\n-0.193053 0.036372 12.959467\nH Pb C O\n12 1 8 4\ndirect\n0.489076 0.236134 0.543409 H\n0.053121 0.143475 0.575839 H\n0.022995 0.161652 0.161910 H\n0.594626 0.093718 0.199687 H\n0.398927 0.717475 0.451774 H\n0.250998 0.194189 0.352134 H\n0.168771 0.684486 0.260707 H\n0.742505 0.617041 0.299314 H\n0.940262 0.667724 0.075600 H\n0.504335 0.575033 0.108061 H\n0.970540 0.649616 0.489533 H\n0.824731 0.126757 0.390740 H\n0.996677 0.905554 0.825733 Pb\n0.376176 0.542226 0.658680 C\n0.270223 0.340116 0.560811 C\n0.173746 0.529305 0.468598 C\n0.047917 0.316011 0.372414 C\n0.945592 0.495228 0.279034 C\n0.819765 0.281920 0.182855 C\n0.723191 0.471072 0.090645 C\n0.617184 0.268915 0.992786 C\n0.224853 0.452269 0.742169 O\n0.606296 0.798141 0.656709 O\n0.768533 0.358802 0.909296 O\n0.387007 0.013042 -0.005233 O\n",
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{
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"structure_string": "In5 Ga5 S15\n1.0\n6.665352 0.001668 0.508406\n3.272617 5.742870 0.948584\n-0.074272 -0.065567 15.302621\nIn Ga S\n5 5 15\ndirect\n0.655458 0.668912 0.003536 In\n0.340407 0.322315 0.012530 In\n0.993713 0.016505 0.003824 In\n0.003204 0.416572 0.740469 In\n0.665893 0.082666 0.740056 In\n0.332463 0.925645 0.317080 Ga\n0.014582 0.574523 0.253892 Ga\n-0.024858 0.841414 0.447804 Ga\n0.687740 0.484311 0.447788 Ga\n0.331228 0.749035 0.753945 Ga\n0.671172 0.571627 0.289641 S\n0.324214 0.700790 0.901688 S\n0.666885 0.030853 0.903383 S\n0.003224 0.373379 0.903353 S\n0.030242 0.769736 0.678035 S\n0.333682 0.074381 0.676589 S\n0.331370 0.827859 0.471579 S\n0.329157 0.968240 0.092636 S\n0.666126 0.311390 0.092533 S\n0.993024 0.647448 0.091571 S\n0.356527 0.249927 0.278092 S\n0.671549 0.158854 0.499758 S\n0.993685 0.497085 0.497649 S\n0.638665 0.465062 0.680628 S\n-0.009179 0.915336 0.289838 S\n",
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{
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"created_at": "2022-09-04T14:38:43.223994Z",
"updated_at": "2022-09-04T14:38:43.224021Z",
"structure_string": "Ho1 H9 C5 N2 O8\n1.0\n6.399039 0.092026 1.782611\n2.449456 5.912389 1.782611\n0.125725 0.085315 6.516054\nHo H C N O\n1 9 5 2 8\ndirect\n0.095247 0.904753 -0.000000 Ho\n0.890629 0.553032 0.399258 H\n0.446968 0.109371 0.600741 H\n0.596414 0.655019 0.526198 H\n0.344981 0.403586 0.473801 H\n0.644847 0.378448 0.822436 H\n0.621552 0.355153 0.177563 H\n0.656207 0.712279 0.109362 H\n0.287721 0.343792 0.890637 H\n0.008282 0.991719 0.500000 H\n0.164177 0.835824 0.500000 C\n0.159867 0.364592 0.043877 C\n0.635408 0.840133 0.956122 C\n0.620241 0.200143 0.297676 C\n0.799857 0.379759 0.702323 C\n0.761540 0.543251 0.529216 N\n0.456749 0.238460 0.470783 N\n0.994496 0.234431 0.733752 O\n0.765569 0.005504 0.266248 O\n0.244476 0.745062 0.331014 O\n0.254939 0.755524 0.668985 O\n0.459925 0.891043 0.877814 O\n0.108957 0.540075 0.122185 O\n0.075463 0.216916 0.130160 O\n0.783084 0.924537 0.869839 O\n",
"nsites": 25,
"nelements": 5,
"elements": [
"Ho",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-H-Ho-N-O",
"density": 2.6638339964105495,
"density_atomic": 0.10281638544179887,
"volume": 243.1519051421207,
"volume_molar": 5.857179995312076,
"formula_full": "Ho1 H9 C5 N2 O8",
"formula_reduced": "HoH9C5(NO4)2",
"formula_anonymous": "AB2C5D8E9",
"energy_above_hull": 4.267130402666667,
"spacegroup": 5
},
{
"id": "jvasp-112059",
"created_at": "2022-09-04T14:38:44.075399Z",
"updated_at": "2022-09-04T14:38:44.075427Z",
"structure_string": "Sn1 H10 C10 O4\n1.0\n4.876414 -0.067708 0.969386\n1.421299 5.840795 0.812075\n-0.039140 0.120080 8.971974\nSn H C O\n1 10 10 4\ndirect\n0.097238 0.297677 0.217031 Sn\n0.544275 0.118128 0.021500 H\n0.502520 0.913314 0.182124 H\n0.020867 0.737224 0.268591 H\n0.282823 0.949110 0.037983 H\n0.379002 0.584061 0.263154 H\n0.126253 0.548794 0.433945 H\n0.514333 0.809151 0.428894 H\n0.405998 0.462749 0.593676 H\n0.585587 0.349829 0.839018 H\n0.998189 0.912501 0.752069 H\n0.859720 0.819855 0.719740 C\n0.791723 0.629844 0.814501 C\n0.913510 0.554371 0.957354 C\n0.629240 0.501724 0.767716 C\n0.528659 0.565948 0.629601 C\n0.392636 0.034315 0.099074 C\n0.758791 0.884761 0.580794 C\n0.874358 0.057436 0.468910 C\n0.159785 0.581070 0.310013 C\n0.588859 0.758801 0.537528 C\n0.764827 0.134240 0.344034 O\n0.804982 0.404355 0.057337 O\n0.092905 0.116696 0.484477 O\n0.119007 0.622616 0.980175 O\n",
"nsites": 25,
"nelements": 4,
"elements": [
"Sn",
"H",
"C",
"O"
],
"chemical_system": "C-H-O-Sn",
"density": 2.027062422950095,
"density_atomic": 0.09753506974031695,
"volume": 256.318061457909,
"volume_molar": 6.174333781719436,
"formula_full": "Sn1 H10 C10 O4",
"formula_reduced": "SnH10(C5O2)2",
"formula_anonymous": "AB4C10D10",
"energy_above_hull": 4.898425028,
"spacegroup": 1
}
]
}