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{
"id": "jvasp-41383",
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"structure_string": "Mg1 H8 Cl2 O12\n1.0\n2.256071 0.000000 -5.659391\n-5.552464 -3.910122 0.076741\n-5.552464 3.910122 0.076741\nMg H Cl O\n1 8 2 12\ndirect\n0.000000 0.000000 0.000000 Mg\n0.751232 0.247816 0.044580 H\n0.751232 0.044580 0.247816 H\n0.865408 0.617841 0.280744 H\n0.134591 0.719255 0.382158 H\n0.865408 0.280744 0.617841 H\n0.134591 0.382158 0.719255 H\n0.248768 0.955419 0.752184 H\n0.248768 0.752184 0.955419 H\n0.404697 0.301882 0.301882 Cl\n0.595304 0.698117 0.698117 Cl\n0.683265 0.506772 0.810315 O\n0.000001 0.257716 0.742284 O\n0.333694 0.641053 0.641053 O\n0.683265 0.810315 0.506772 O\n0.316734 0.189684 0.493228 O\n0.818237 0.121680 0.121680 O\n0.000001 0.742284 0.257716 O\n0.316734 0.493228 0.189684 O\n0.337258 0.159481 0.159481 O\n0.662743 0.840520 0.840520 O\n0.666307 0.358946 0.358946 O\n0.181762 0.878320 0.878320 O\n",
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{
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"structure_string": "Mg2 H4 C6 O8\n1.0\n4.440735 -0.037821 1.678400\n1.331792 6.028754 1.676769\n-0.001991 0.000378 6.706179\nMg H C O\n2 4 6 8\ndirect\n0.976410 0.808150 0.434352 Mg\n0.976410 0.808150 0.934351 Mg\n0.265609 0.346202 0.471121 H\n0.265606 0.346203 0.971120 H\n0.687114 0.270063 0.384757 H\n0.687111 0.270063 0.884759 H\n0.476364 0.308134 0.838107 C\n0.476366 0.308133 0.338106 C\n0.454382 0.098589 0.781192 C\n0.498356 0.517685 0.665418 C\n0.498356 0.517684 0.165418 C\n0.454382 0.098589 0.281192 C\n0.245674 0.658281 0.156376 O\n0.760156 0.549499 0.049500 O\n0.760157 0.549499 0.549502 O\n0.192584 0.066816 0.312026 O\n0.192583 0.066817 0.812026 O\n0.707045 0.957955 0.216154 O\n0.707045 0.957957 0.716154 O\n0.245675 0.658281 0.656375 O\n",
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"formula_full": "Mg2 H4 C6 O8",
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"spacegroup": 5
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{
"id": "jvasp-103942",
"created_at": "2022-09-04T14:36:52.633671Z",
"updated_at": "2022-09-04T14:36:52.633690Z",
"structure_string": "Mg2 H12 C10 O8\n1.0\n5.223604 -0.027812 -0.473199\n-0.852255 6.163752 -0.015809\n0.142907 0.131275 8.399145\nMg H C O\n2 12 10 8\ndirect\n0.215720 0.250278 0.744693 Mg\n0.808943 0.802595 0.770821 Mg\n0.957303 0.745790 0.197960 H\n0.461739 0.239748 0.237600 H\n0.175739 -0.028560 0.272810 H\n0.685094 0.469502 0.297398 H\n0.994649 0.216011 0.413226 H\n0.447449 0.722756 0.422124 H\n0.762845 0.995112 0.362175 H\n0.317082 0.593275 0.078680 H\n0.797413 0.105909 0.077366 H\n0.541145 0.808190 0.154967 H\n0.015845 0.340039 0.129844 H\n0.246942 0.497065 0.345916 H\n0.668366 0.298313 0.261810 C\n0.338076 0.766959 0.108953 C\n0.809534 0.277952 0.110089 C\n0.159483 0.799698 0.239942 C\n0.244104 0.665716 0.383399 C\n0.103084 0.647474 0.535344 C\n0.317064 0.875332 0.947936 C\n0.695145 0.392556 0.967876 C\n0.675451 0.165923 0.557160 C\n0.784869 0.167847 0.395624 C\n0.834323 0.136635 0.678340 O\n0.438767 0.175830 0.568616 O\n0.897722 0.733442 0.547693 O\n0.844967 0.530744 0.893773 O\n0.501535 0.873568 0.861469 O\n0.454324 0.344111 0.931925 O\n0.117148 0.963852 0.897725 O\n0.204005 0.543270 0.648279 O\n",
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{
"id": "jvasp-112142",
"created_at": "2022-09-04T14:38:45.128800Z",
"updated_at": "2022-09-04T14:38:45.128827Z",
"structure_string": "Mg2 H4 C6 O8\n1.0\n5.419847 0.101572 -0.654425\n-1.243746 5.714445 -0.407482\n0.214247 0.385645 6.039325\nMg H C O\n2 4 6 8\ndirect\n0.178553 0.736530 0.581053 Mg\n0.904583 0.033821 0.137040 Mg\n0.861401 0.470413 0.199702 H\n0.196235 0.270668 0.496822 H\n0.380218 0.026045 0.214171 H\n0.235553 0.285640 0.806769 H\n0.300592 0.349131 0.648789 C\n0.297059 0.175132 0.162100 C\n0.735730 0.937285 0.614277 C\n0.543275 0.404992 0.636056 C\n0.248657 0.645270 0.081194 C\n0.487769 0.346665 0.146890 C\n0.791077 0.981938 0.820524 O\n0.479375 0.578332 0.083006 O\n0.759492 0.463770 0.623048 O\n0.170288 0.730550 0.908288 O\n0.737234 0.323615 0.158840 O\n0.916521 0.932817 0.477748 O\n0.511488 0.894381 0.525363 O\n0.131596 0.626461 0.255323 O\n",
"nsites": 20,
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"elements": [
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],
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"formula_full": "Mg2 H4 C6 O8",
"formula_reduced": "MgH2C3O4",
"formula_anonymous": "AB2C3D4",
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"spacegroup": 1
},
{
"id": "jvasp-29421",
"created_at": "2022-09-04T14:38:03.414173Z",
"updated_at": "2022-09-04T14:38:03.414189Z",
"structure_string": "Mg4 H24 C8 O24\n1.0\n7.197630 -0.000000 0.000000\n0.000000 8.507897 0.000000\n0.000000 0.000000 8.731124\nMg H C O\n4 24 8 24\ndirect\n0.500000 0.500000 0.000000 Mg\n0.000000 0.500000 0.500000 Mg\n0.000000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.347107 0.515465 0.620467 H\n0.642873 0.123730 0.994821 H\n0.847107 0.984536 0.620467 H\n0.417606 0.187823 0.170574 H\n0.152893 0.515465 0.120468 H\n0.357127 0.876270 0.005179 H\n0.857127 0.623730 0.005179 H\n0.642873 0.623730 0.505178 H\n0.582394 0.312178 0.670574 H\n0.082394 0.187823 0.670574 H\n0.652893 0.484535 0.379532 H\n0.142873 0.376270 0.994821 H\n0.347107 0.015465 0.879532 H\n0.857127 0.123730 0.494821 H\n0.652893 0.984536 0.120468 H\n0.357127 0.376270 0.494821 H\n0.917606 0.812178 0.329426 H\n0.417606 0.687823 0.329426 H\n0.082394 0.687823 0.829426 H\n0.582394 0.812178 0.829426 H\n0.142873 0.876270 0.505178 H\n0.152893 0.015465 0.379532 H\n0.917606 0.312178 0.170574 H\n0.847107 0.484535 0.879532 H\n0.520392 0.234807 0.759105 C\n0.979608 0.734807 0.240894 C\n0.979608 0.234807 0.259106 C\n0.020392 0.265194 0.759105 C\n0.479608 0.765194 0.240894 C\n0.479608 0.265194 0.259106 C\n0.520392 0.734807 0.740894 C\n0.020392 0.765194 0.740894 C\n0.478587 0.218368 0.397205 O\n0.978587 0.781633 0.102795 O\n0.218637 0.465040 0.032741 O\n0.454954 0.603151 0.782390 O\n0.718637 0.534960 0.467258 O\n0.521413 0.281633 0.897205 O\n0.954954 0.396850 0.717610 O\n0.954954 0.896850 0.782390 O\n0.021413 0.218368 0.897205 O\n0.521413 0.781633 0.602794 O\n0.545045 0.396850 0.217610 O\n0.021413 0.718368 0.602794 O\n0.045046 0.103150 0.217610 O\n0.454954 0.103150 0.717610 O\n0.218637 0.965040 0.467258 O\n0.281363 0.965040 0.967258 O\n0.545045 0.896850 0.282390 O\n0.978587 0.281633 0.397205 O\n0.718637 0.034960 0.032741 O\n0.781363 0.534960 0.967258 O\n0.045046 0.603151 0.282390 O\n0.478587 0.718368 0.102795 O\n0.281363 0.465040 0.532741 O\n0.781363 0.034960 0.532741 O\n",
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"formula_full": "Mg4 H24 C8 O24",
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},
{
"id": "jvasp-101928",
"created_at": "2022-09-04T14:36:58.846737Z",
"updated_at": "2022-09-04T14:36:58.846766Z",
"structure_string": "Mg2 H4 C6 O8\n1.0\n4.349340 -0.122238 -1.311284\n-0.408976 5.762268 0.142442\n-0.216346 0.294734 7.655934\nMg H C O\n2 4 6 8\ndirect\n0.932487 0.160898 0.566865 Mg\n0.030616 0.229395 0.008079 Mg\n0.345899 0.603342 0.544064 H\n0.361719 0.786564 0.294557 H\n0.747528 0.663731 0.681504 H\n0.313726 0.704231 0.068283 H\n0.480459 0.716746 0.206957 C\n0.505451 0.653561 0.679880 C\n0.757864 0.886046 0.208413 C\n0.567209 0.475120 0.287254 C\n0.451976 0.473118 0.820152 C\n0.413827 0.894017 0.701004 C\n0.171655 0.377882 0.797249 O\n0.677564 0.420564 0.956699 O\n0.826231 0.454430 0.411029 O\n0.173559 0.909804 0.748026 O\n0.815769 0.931186 0.056310 O\n0.561182 0.074211 0.650885 O\n0.921388 0.974074 0.358643 O\n0.365022 0.303934 0.233101 O\n",
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},
{
"id": "jvasp-101929",
"created_at": "2022-09-04T14:36:59.692174Z",
"updated_at": "2022-09-04T14:36:59.692190Z",
"structure_string": "Mg2 H4 C6 O8\n1.0\n4.479431 0.005390 -1.469866\n-0.898322 5.739765 -1.211303\n-0.073454 -0.226381 6.948934\nMg H C O\n2 4 6 8\ndirect\n0.539692 0.493803 0.180762 Mg\n0.039691 -0.006199 0.180760 Mg\n0.451501 0.183643 0.673687 H\n0.951501 0.683650 0.673689 H\n0.625599 0.459766 0.701974 H\n0.125606 0.959770 0.701976 H\n0.167782 0.777214 0.685223 C\n0.667781 0.277211 0.685221 C\n0.412525 0.784411 0.890462 C\n0.209176 0.707957 0.473518 C\n0.709176 0.207956 0.473515 C\n0.912523 0.284410 0.890461 C\n0.470815 0.208733 0.314174 O\n0.956364 0.168527 0.452124 O\n0.456367 0.668532 0.452127 O\n0.827787 0.274887 0.047460 O\n0.689960 0.804500 0.908964 O\n0.189963 0.304508 0.908963 O\n0.327788 0.774893 0.047464 O\n0.970817 0.708729 0.314175 O\n",
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},
{
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"created_at": "2022-09-04T14:36:58.246767Z",
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"structure_string": "Mg2 H12 C10 O8\n1.0\n6.171692 -0.102156 1.107783\n1.164972 6.540657 0.596264\n0.023679 0.244495 7.448251\nMg H C O\n2 12 10 8\ndirect\n0.032485 0.883003 0.570051 Mg\n0.523060 0.808227 0.692154 Mg\n0.084781 0.228348 0.114562 H\n0.399902 0.317278 0.108705 H\n0.797426 0.371748 0.562168 H\n0.619614 0.464381 0.125611 H\n0.547583 0.742664 0.269247 H\n0.348334 0.953507 0.213919 H\n0.003939 0.478371 0.937232 H\n0.227714 0.626089 0.147938 H\n0.823312 0.714993 0.966782 H\n-0.022228 0.784203 0.218401 H\n0.863472 0.266370 0.877816 H\n0.584723 0.995131 0.297893 H\n0.564809 0.350102 0.060047 C\n0.048586 0.636249 0.165681 C\n0.694737 0.244126 -0.069884 C\n0.969866 0.464870 0.301322 C\n0.461018 0.892754 0.311208 C\n0.009001 0.257724 0.256733 C\n-0.009856 0.634334 0.974572 C\n0.616351 0.089696 0.846757 C\n0.862534 0.499849 0.476508 C\n0.275704 0.329966 0.596389 C\n0.828311 0.673792 0.548426 O\n0.348164 0.871700 0.494635 O\n0.432205 0.338176 0.490977 O\n0.425881 0.041277 0.886523 O\n0.130657 0.737178 0.832439 O\n0.753836 -0.005651 0.720414 O\n0.968327 0.103555 0.366113 O\n0.351188 0.601448 0.827357 O\n",
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"formula_full": "Mg2 H12 C10 O8",
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{
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"created_at": "2022-09-04T14:36:59.669833Z",
"updated_at": "2022-09-04T14:36:59.669861Z",
"structure_string": "Mg2 H16 C12 O8\n1.0\n4.826192 -0.043894 -0.266296\n-1.704617 6.232018 -0.317625\n0.069303 0.172566 9.751710\nMg H C O\n2 16 12 8\ndirect\n0.232715 0.262900 0.785632 Mg\n0.732716 0.762900 0.785631 Mg\n0.930419 0.704997 0.340581 H\n0.430420 0.204996 0.340582 H\n0.203790 0.935108 0.392875 H\n0.703791 0.435107 0.392875 H\n0.517377 0.702629 0.479697 H\n0.017378 0.202628 0.479699 H\n0.747331 0.975650 0.427546 H\n0.247329 0.475650 0.427544 H\n0.761637 0.090473 0.178400 H\n0.535014 0.820579 0.230701 H\n0.035016 0.320577 0.230702 H\n0.948054 0.822994 0.091598 H\n0.448056 0.322994 0.091600 H\n0.218142 0.049950 0.143760 H\n0.718144 0.549951 0.143762 H\n0.261637 0.590475 0.178400 H\n0.165295 0.767981 0.354726 C\n0.182812 0.881347 0.108188 C\n0.682813 0.381347 0.108190 C\n0.300133 0.757600 0.216553 C\n0.800135 0.257600 0.216553 C\n0.665297 0.267981 0.354726 C\n0.657839 0.138199 0.603013 C\n0.782625 0.144259 0.463099 C\n0.307577 0.887431 0.968270 C\n0.807579 0.387431 0.968269 C\n0.157841 0.638199 0.603013 C\n0.282623 0.644258 0.463099 C\n0.803808 0.082804 0.703536 O\n0.419754 0.179298 0.615763 O\n0.919753 0.679298 0.615763 O\n0.045645 0.346297 0.955518 O\n0.545647 0.846297 0.955518 O\n0.661655 0.442870 0.867751 O\n0.161655 0.942870 0.867750 O\n0.303809 0.582804 0.703536 O\n",
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],
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"volume_molar": 4.643871657624176,
"formula_full": "Mg2 H16 C12 O8",
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},
{
"id": "jvasp-101931",
"created_at": "2022-09-04T14:37:00.967049Z",
"updated_at": "2022-09-04T14:37:00.967081Z",
"structure_string": "Mg2 H4 C6 O8\n1.0\n4.604879 0.024797 1.885982\n2.664707 6.368579 -0.134467\n-0.195111 -0.162247 6.041826\nMg H C O\n2 4 6 8\ndirect\n0.523892 0.191799 0.526973 Mg\n0.900513 0.103082 0.967648 Mg\n0.307871 0.929708 0.339596 H\n0.064651 0.644893 0.684660 H\n0.469644 0.638365 0.327636 H\n0.805565 0.658849 -0.028353 H\n0.827625 0.651973 0.782604 C\n0.294337 0.777393 0.311748 C\n0.588170 0.857077 0.779716 C\n0.809784 0.447043 0.709269 C\n0.185043 0.380557 0.197800 C\n0.056235 0.774628 0.260828 C\n0.445844 0.328681 0.223986 O\n0.002026 0.588306 0.221888 O\n0.583282 0.435369 0.671259 O\n0.070415 0.254793 0.158707 O\n0.328924 0.872056 0.783040 O\n0.825596 0.940631 0.248105 O\n0.665686 0.018818 0.773359 O\n0.046035 0.277791 0.695817 O\n",
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"elements": [
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],
"chemical_system": "C-H-Mg-O",
"density": 2.3545740822743895,
"density_atomic": 0.11222407177081697,
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"volume_molar": 5.366175602947614,
"formula_full": "Mg2 H4 C6 O8",
"formula_reduced": "MgH2C3O4",
"formula_anonymous": "AB2C3D4",
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"spacegroup": 1
},
{
"id": "jvasp-112144",
"created_at": "2022-09-04T14:38:44.652926Z",
"updated_at": "2022-09-04T14:38:44.652944Z",
"structure_string": "Mg2 H12 C10 O8\n1.0\n4.775671 0.003215 -0.116741\n-0.737323 6.051150 -0.943803\n0.068848 0.010499 8.837872\nMg H C O\n2 12 10 8\ndirect\n0.798590 0.729212 0.753872 Mg\n0.298598 0.229206 0.753864 Mg\n0.045365 0.240381 0.268672 H\n0.545361 0.740381 0.268666 H\n0.789121 0.008489 0.229520 H\n0.289120 0.508489 0.229516 H\n0.953785 0.677164 0.395640 H\n0.453781 0.177169 0.395637 H\n0.101572 0.941781 0.382548 H\n0.775228 0.453210 0.117836 H\n0.275222 0.953211 0.117834 H\n0.481260 0.249471 0.097226 H\n0.981246 0.749477 0.097231 H\n0.601576 0.441785 0.382549 H\n0.318314 0.689332 0.249261 C\n0.711779 0.274622 0.106875 C\n0.211767 0.774624 0.106876 C\n0.818317 0.189333 0.249263 C\n0.658597 0.276122 0.389991 C\n0.803937 0.305026 0.546610 C\n0.825087 0.170844 0.957809 C\n0.325057 0.670844 0.957805 C\n0.303938 0.805030 0.546610 C\n0.158599 0.776120 0.389990 C\n0.157299 0.884716 0.660161 O\n0.555839 0.769087 0.562564 O\n0.055841 0.269097 0.562563 O\n0.153878 0.578759 0.847137 O\n0.653916 0.078720 0.847145 O\n0.591098 0.675719 0.946647 O\n0.091133 0.175763 0.946650 O\n0.657289 0.384698 0.660165 O\n",
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"formula_full": "Mg2 H12 C10 O8",
"formula_reduced": "MgH6C5O4",
"formula_anonymous": "AB4C5D6",
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"spacegroup": 1
},
{
"id": "jvasp-112143",
"created_at": "2022-09-04T14:38:44.637481Z",
"updated_at": "2022-09-04T14:38:44.637504Z",
"structure_string": "Mg2 H4 C6 O8\n1.0\n4.139078 -0.034901 1.026675\n-0.538096 5.599164 2.119111\n-0.184856 -0.019100 8.124204\nMg H C O\n2 4 6 8\ndirect\n0.357997 0.115401 0.588644 Mg\n0.980406 0.400769 0.040435 Mg\n0.620862 0.652100 0.548307 H\n0.284233 0.920671 0.082112 H\n0.953259 0.498557 0.609594 H\n0.652393 0.786569 0.071159 H\n0.439483 0.812173 0.164046 C\n0.743494 0.583291 0.658069 C\n0.550627 0.953237 0.265881 C\n0.256218 0.571969 0.281730 C\n0.513871 0.398178 0.814993 C\n0.870336 0.778353 0.710067 C\n0.316278 0.259300 0.791410 O\n0.504200 0.396375 0.975448 O\n0.350936 0.445755 0.420637 O\n0.797865 -0.006971 0.648279 O\n0.823330 0.074175 0.196202 O\n0.072567 0.726663 0.811583 O\n0.364432 0.947179 0.413149 O\n0.015999 0.506338 0.235955 O\n",
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"formula_reduced": "MgH2C3O4",
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}
]
}