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{
"id": "mp-1199110",
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"structure_string": "Si4 H36 C12 N8 Cl12\n1.0\n11.739980 0.000000 0.000000\n0.000000 7.616994 0.000000\n0.000000 2.888331 10.535095\nSi H C N Cl\n4 36 12 8 12\ndirect\n0.304863 0.722378 0.254672 Si\n0.804863 0.277622 0.245328 Si\n0.695137 0.277622 0.745328 Si\n0.195137 0.722378 0.754672 Si\n0.419997 0.847715 0.458076 H\n0.919997 0.152285 0.041924 H\n0.580003 0.152285 0.541924 H\n0.080003 0.847715 0.958076 H\n0.319783 0.022401 0.456831 H\n0.819783 0.977599 0.043169 H\n0.680217 0.977599 0.543169 H\n0.180217 0.022401 0.956831 H\n0.447343 0.072656 0.363643 H\n0.947343 0.927344 0.136357 H\n0.552657 0.927344 0.636357 H\n0.052657 0.072656 0.863643 H\n0.109481 0.033893 0.295858 H\n0.609481 0.966107 0.204142 H\n0.890519 0.966107 0.704142 H\n0.390519 0.033893 0.795858 H\n0.196136 0.221629 0.309298 H\n0.696136 0.778371 0.190702 H\n0.803864 0.778371 0.690702 H\n0.303864 0.221629 0.809298 H\n0.125262 0.229774 0.163793 H\n0.625262 0.770226 0.336207 H\n0.874738 0.770226 0.836207 H\n0.374738 0.229774 0.663793 H\n0.383315 0.277275 0.178378 H\n0.883315 0.722725 0.321622 H\n0.616685 0.722725 0.821622 H\n0.116685 0.277275 0.678378 H\n0.412725 0.124607 0.081974 H\n0.912725 0.875393 0.418026 H\n0.587275 0.875393 0.918026 H\n0.087275 0.124607 0.581974 H\n0.298286 0.283636 0.042572 H\n0.798286 0.716364 0.457428 H\n0.701714 0.716364 0.957428 H\n0.201714 0.283636 0.542572 H\n0.379987 0.970780 0.397570 C\n0.879987 0.029220 0.102430 C\n0.620013 0.029220 0.602430 C\n0.120013 0.970780 0.897570 C\n0.169341 0.139316 0.244905 C\n0.669341 0.860684 0.255095 C\n0.830659 0.860684 0.755095 C\n0.330659 0.139316 0.744905 C\n0.344799 0.192545 0.121369 C\n0.844799 0.807455 0.378631 C\n0.655201 0.807455 0.878631 C\n0.155201 0.192545 0.621369 C\n0.323165 0.921474 0.292519 N\n0.823165 0.078526 0.207481 N\n0.676835 0.078526 0.707481 N\n0.176835 0.921474 0.792519 N\n0.265678 0.055901 0.195671 N\n0.765678 0.944099 0.304329 N\n0.734322 0.944099 0.804329 N\n0.234322 0.055901 0.695671 N\n0.374953 0.720065 0.082210 Cl\n0.874953 0.279935 0.417790 Cl\n0.625047 0.279935 0.917790 Cl\n0.125047 0.720065 0.582210 Cl\n0.137396 0.645904 0.247488 Cl\n0.637396 0.354096 0.252512 Cl\n0.862604 0.354096 0.752512 Cl\n0.362604 0.645904 0.747488 Cl\n0.384186 0.517749 0.389588 Cl\n0.884186 0.482251 0.110412 Cl\n0.615814 0.482251 0.610412 Cl\n0.115814 0.517749 0.889588 Cl\n",
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],
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"density": 1.463411214852372,
"density_atomic": 0.07642634134279275,
"volume": 942.0835635329,
"volume_molar": 7.879666426774342,
"formula_full": "Si4 H36 C12 N8 Cl12",
"formula_reduced": "SiH9C3N2Cl3",
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"energy": -378.15463784,
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"updated_at": "2021-11-28T01:37:54.198000Z",
"spacegroup": 14
},
{
"id": "mp-1208859",
"created_at": "2022-09-04T14:47:01.980222Z",
"structure_string": "Sr2 Dy1 Cu2 Bi2 O8\n1.0\n-1.896469 1.896469 15.290075\n1.896469 -1.896469 15.290075\n1.896469 1.896469 -15.290075\nSr Dy Cu Bi O\n2 1 2 2 8\ndirect\n0.113589 0.113589 0.000000 Sr\n0.886411 0.886411 0.000000 Sr\n0.000000 0.000000 0.000000 Dy\n0.447791 0.447791 0.000000 Cu\n0.552209 0.552209 0.000000 Cu\n0.297009 0.297009 0.000000 Bi\n0.702991 0.702991 0.000000 Bi\n0.548548 0.048548 0.500000 O\n0.451452 0.951452 0.500000 O\n0.048548 0.548548 0.500000 O\n0.951452 0.451452 0.500000 O\n0.200666 0.200666 0.000000 O\n0.799334 0.799334 0.000000 O\n0.366286 0.366286 0.000000 O\n0.633714 0.633714 0.000000 O\n",
"nsites": 15,
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"elements": [
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"density_atomic": 0.06819148622477586,
"volume": 219.96880887089515,
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"formula_full": "Sr2 Dy1 Cu2 Bi2 O8",
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"energy": -95.96623226,
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"spacegroup": 139
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{
"id": "mp-756326",
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"structure_string": "Li10 Fe4 P4 C4 O28\n1.0\n0.477552 5.063988 0.045518\n0.079833 0.111753 12.941180\n8.429209 0.110094 0.052667\nLi Fe P C O\n10 4 4 4 28\ndirect\n0.797893 0.121692 0.104135 Li\n0.797825 0.621732 0.104137 Li\n0.254785 0.228893 0.276262 Li\n0.254640 0.728912 0.276228 Li\n0.740976 0.242510 0.741872 Li\n0.740691 0.742577 0.741826 Li\n0.738788 0.498090 0.733587 Li\n0.738704 0.998037 0.733523 Li\n0.220331 0.376528 0.899297 Li\n0.220344 0.876615 0.899275 Li\n0.789963 0.879956 0.328531 Fe\n0.216062 0.623172 0.665660 Fe\n0.789975 0.380117 0.328579 Fe\n0.216279 0.123090 0.665591 Fe\n0.721651 0.130203 0.412813 P\n0.721499 0.630236 0.412792 P\n0.254769 0.372318 0.582754 P\n0.254687 0.872309 0.582753 P\n0.688430 0.371088 0.040743 C\n0.688520 0.871096 0.040703 C\n0.333272 0.128820 0.960999 C\n0.333179 0.628871 0.960991 C\n0.933077 0.379516 0.071907 O\n0.933128 0.879512 0.071887 O\n0.409750 0.145417 0.096937 O\n0.409682 0.645408 0.096934 O\n0.513180 0.365231 0.164568 O\n0.513228 0.865263 0.164512 O\n0.791973 0.031843 0.310044 O\n0.791943 0.531873 0.310045 O\n0.845017 0.219579 0.302930 O\n0.845021 0.719603 0.302909 O\n0.128158 0.365821 0.425667 O\n0.128085 0.865838 0.425671 O\n0.420307 0.148047 0.441454 O\n0.420149 0.648095 0.441280 O\n0.563293 0.374909 0.541996 O\n0.563241 0.874884 0.542027 O\n0.838161 0.124833 0.573955 O\n0.838078 0.624838 0.573918 O\n0.175725 0.281639 0.700064 O\n0.175531 0.781661 0.700138 O\n0.159048 0.467070 0.686373 O\n0.158991 0.967037 0.686408 O\n0.511367 0.116445 0.835169 O\n0.511345 0.616620 0.835140 O\n0.623369 0.370171 0.896653 O\n0.623453 0.870180 0.896604 O\n0.086012 0.124909 0.934772 O\n0.085956 0.624905 0.934761 O\n",
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"density_atomic": 0.09063582111590177,
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"formula_full": "Li10 Fe4 P4 C4 O28",
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"updated_at": "2021-11-28T01:37:55.233000Z",
"spacegroup": 1
},
{
"id": "mp-1519369",
"created_at": "2022-09-04T14:47:05.121071Z",
"structure_string": "Ca1 Eu1 Zr1 Cr1 O6\n1.0\n-0.000000 -4.009733 -4.009733\n4.009733 -0.000000 -4.009733\n4.009733 -4.009733 0.000000\nCa Eu Zr Cr O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ca\n0.250000 0.250000 0.250000 Eu\n0.500000 0.500000 0.500000 Zr\n-0.000000 0.000000 0.000000 Cr\n0.757854 0.242146 0.242146 O\n0.242146 0.757854 0.757854 O\n0.757854 0.242146 0.757854 O\n0.242146 0.757854 0.242146 O\n0.757854 0.757854 0.242146 O\n0.242146 0.242146 0.757854 O\n",
"nsites": 10,
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],
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"density": 5.554057932620448,
"density_atomic": 0.07755747114780023,
"volume": 128.93664339497525,
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"formula_full": "Ca1 Eu1 Zr1 Cr1 O6",
"formula_reduced": "CaEuZrCrO6",
"formula_anonymous": "ABCDE6",
"energy": -91.06301145,
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{
"id": "mp-1353944",
"created_at": "2022-09-04T14:47:01.988761Z",
"structure_string": "Li9 Ti1 Mn3 P6 O24\n1.0\n8.539240 0.000000 0.000000\n-4.146025 7.496449 0.000000\n-0.185492 -4.921824 7.898080\nLi Ti Mn P O\n9 1 3 6 24\ndirect\n0.193539 0.256469 0.140400 Li\n0.901830 0.642149 0.174775 Li\n0.670081 0.949562 0.086377 Li\n0.666184 0.243962 0.598364 Li\n0.914666 0.771369 0.647749 Li\n0.019054 0.349505 0.663231 Li\n0.353915 0.817018 0.397991 Li\n0.383842 0.044421 0.901202 Li\n0.320917 0.525261 0.665327 Li\n0.295815 0.635254 0.049194 Ti\n0.285055 0.145663 0.576186 Mn\n0.688114 0.363003 0.993688 Mn\n0.720890 0.851882 0.433099 Mn\n0.507126 0.440497 0.763505 P\n0.796664 0.246407 0.253776 P\n0.206228 0.935913 0.252984 P\n0.779988 0.009149 0.754272 P\n0.190718 0.736730 0.760773 P\n0.462205 0.536973 0.281600 P\n0.351488 0.126617 0.107113 O\n0.202534 0.960714 0.418550 O\n0.311859 0.410824 0.471254 O\n0.640053 0.504232 0.180360 O\n0.411462 0.234578 0.754764 O\n0.720621 0.185799 0.129658 O\n0.987073 0.836858 0.274227 O\n0.613815 0.216814 0.424854 O\n0.690764 0.497800 0.792317 O\n0.979794 0.461577 0.179673 O\n0.886307 0.135391 0.278168 O\n0.292477 0.807890 0.204906 O\n0.714744 0.150276 0.747060 O\n0.103487 0.848398 0.737869 O\n0.035289 0.519754 0.804525 O\n0.327286 0.487935 0.199748 O\n0.392573 0.785853 0.592111 O\n0.983691 0.118084 0.758929 O\n0.240341 0.779532 0.903940 O\n0.565148 0.747266 0.275890 O\n0.326339 0.449192 0.909005 O\n0.589318 0.570188 0.594938 O\n0.817325 0.932872 0.604073 O\n0.604886 0.840971 0.921379 O\n",
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"formula_full": "Li9 Ti1 Mn3 P6 O24",
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{
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"structure_string": "Ba6 Sr4 Re6 Cl2 O30\n1.0\n5.451797 -9.442789 0.000000\n5.451797 9.442789 0.000000\n0.000000 0.000000 7.820346\nBa Sr Re Cl O\n6 4 6 2 30\ndirect\n0.736826 0.000000 0.226726 Ba\n0.000000 0.736826 0.226726 Ba\n0.263174 0.000000 0.726726 Ba\n0.000000 0.263174 0.726726 Ba\n0.263174 0.263174 0.226726 Ba\n0.736826 0.736826 0.726726 Ba\n0.333333 0.666667 0.471716 Sr\n0.666667 0.333333 0.971716 Sr\n0.333333 0.666667 0.971716 Sr\n0.666667 0.333333 0.471716 Sr\n0.391754 0.000000 0.170220 Re\n0.000000 0.391754 0.170220 Re\n0.608246 0.000000 0.670220 Re\n0.000000 0.608246 0.670220 Re\n0.608246 0.608246 0.170220 Re\n0.391754 0.391754 0.670220 Re\n0.000000 0.000000 0.001873 Cl\n0.000000 0.000000 0.501873 Cl\n0.135534 0.579985 0.213841 O\n0.420015 0.555549 0.213841 O\n0.864466 0.420015 0.713841 O\n0.420015 0.864466 0.713841 O\n0.444451 0.864466 0.213841 O\n0.579985 0.444451 0.713841 O\n0.444451 0.579985 0.713841 O\n0.579985 0.135534 0.213841 O\n0.555549 0.135534 0.713841 O\n0.555549 0.420015 0.213841 O\n0.135534 0.555549 0.713841 O\n0.864466 0.444451 0.213841 O\n0.134747 0.392314 0.026134 O\n0.607686 0.742433 0.026134 O\n0.865253 0.607686 0.526134 O\n0.607686 0.865253 0.526134 O\n0.257567 0.865253 0.026134 O\n0.392314 0.257567 0.526134 O\n0.257567 0.392314 0.526134 O\n0.392314 0.134747 0.026134 O\n0.742433 0.134747 0.526134 O\n0.742433 0.607686 0.026134 O\n0.134747 0.742433 0.526134 O\n0.865253 0.257567 0.026134 O\n0.291955 0.000000 0.347536 O\n0.000000 0.291955 0.347536 O\n0.708045 0.000000 0.847536 O\n0.000000 0.708045 0.847536 O\n0.708045 0.708045 0.347536 O\n0.291955 0.291955 0.847536 O\n",
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{
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"structure_string": "Na1 Sr1 Nb1 Sn1 O6\n1.0\n-0.000000 -4.063548 -4.063548\n4.063548 0.000000 -4.063548\n4.063548 -4.063548 -0.000000\nNa Sr Nb Sn O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Na\n0.750000 0.750000 0.750000 Sr\n0.000000 -0.000000 0.000000 Nb\n0.500000 0.500000 0.500000 Sn\n0.753649 0.246351 0.246351 O\n0.246351 0.753649 0.753649 O\n0.753649 0.246351 0.753649 O\n0.246351 0.753649 0.246351 O\n0.753649 0.753649 0.246351 O\n0.246351 0.246351 0.753649 O\n",
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"formula_full": "Na1 Sr1 Nb1 Sn1 O6",
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{
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{
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{
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{
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"structure_string": "Li8 Mn2 Fe6 B8 O24\n1.0\n5.225550 0.000000 0.000000\n-2.587101 -4.543252 0.000000\n-0.758345 0.028855 -20.847188\nLi Mn Fe B O\n8 2 6 8 24\ndirect\n0.329109 0.984040 0.666407 Li\n0.351716 0.018112 0.914089 Li\n0.325839 0.992231 0.166877 Li\n0.338651 0.015076 0.417768 Li\n0.641076 0.984359 0.790919 Li\n0.649254 0.016527 0.541997 Li\n0.653813 0.975095 0.293382 Li\n0.667671 0.016149 0.041607 Li\n0.335423 0.342876 0.058330 Mn\n0.667746 0.667517 0.432767 Mn\n0.325970 0.346899 0.560328 Fe\n0.687711 0.682458 0.933748 Fe\n0.002087 0.319847 0.684935 Fe\n0.993827 0.326273 0.183720 Fe\n0.988852 0.655954 0.807910 Fe\n0.999961 0.659808 0.308760 Fe\n0.010321 0.338434 0.935237 B\n0.998271 0.333122 0.437082 B\n0.329557 0.334075 0.811678 B\n0.327270 0.320530 0.311147 B\n0.669927 0.664833 0.687025 B\n0.666491 0.672689 0.187440 B\n0.986531 0.666180 0.563783 B\n0.001010 0.669562 0.061920 B\n0.064290 0.319861 0.791328 O\n0.062423 0.306810 0.291825 O\n0.266616 0.325060 0.950695 O\n0.029317 0.603613 0.915878 O\n0.249341 0.310646 0.452582 O\n0.028534 0.602862 0.416892 O\n0.577381 0.607685 0.825770 O\n0.254627 0.920885 0.570879 O\n0.576721 0.591413 0.325290 O\n0.274419 0.917603 0.069547 O\n0.343882 0.077865 0.818990 O\n0.345649 0.065769 0.318608 O\n0.647307 0.917168 0.692438 O\n0.643023 0.923661 0.194244 O\n0.737352 0.088133 0.941420 O\n0.425005 0.399739 0.668769 O\n0.723066 0.089322 0.443274 O\n0.421894 0.409523 0.167442 O\n0.963483 0.391624 0.578263 O\n0.965511 0.391859 0.077217 O\n0.735182 0.677325 0.542591 O\n0.756861 0.691669 0.040019 O\n0.941351 0.680649 0.701550 O\n0.937480 0.686607 0.201835 O\n",
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{
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"structure_string": "Ba2 Y2 Zn6 Ga2 O14\n1.0\n3.217439 -5.572769 0.000000\n3.217439 5.572769 0.000000\n0.000000 0.000000 10.392181\nBa Y Zn Ga O\n2 2 6 2 14\ndirect\n0.666667 0.333333 0.990965 Ba\n0.333333 0.666667 0.490965 Ba\n0.666667 0.333333 0.634257 Y\n0.333333 0.666667 0.134257 Y\n0.170629 0.829371 0.817133 Zn\n0.658742 0.829371 0.817133 Zn\n0.170629 0.341258 0.817133 Zn\n0.829371 0.170629 0.317133 Zn\n0.341258 0.170629 0.317133 Zn\n0.829371 0.658742 0.317133 Zn\n0.000000 0.000000 0.067086 Ga\n0.000000 0.000000 0.567086 Ga\n0.505337 0.494663 0.763320 O\n0.989326 0.494663 0.763320 O\n0.505337 0.010674 0.763320 O\n0.494663 0.505337 0.263320 O\n0.010674 0.505337 0.263320 O\n0.494663 0.989326 0.263320 O\n0.000000 0.000000 0.248785 O\n0.000000 0.000000 0.748785 O\n0.159088 0.840912 0.010266 O\n0.681824 0.840912 0.010266 O\n0.159088 0.318176 0.010266 O\n0.840912 0.159088 0.510266 O\n0.318176 0.159088 0.510266 O\n0.840912 0.681824 0.510266 O\n",
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]
}