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{
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{
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"structure_string": "Ba1 Sr1 Li1 Nd1 Tl1 Cu2 O7\n1.0\n3.930141 0.000000 0.000000\n0.000000 4.018228 -0.155219\n0.000000 -0.505945 13.071762\nBa Sr Li Nd Tl Cu O\n1 1 1 1 1 2 7\ndirect\n0.500000 0.563500 0.779349 Ba\n0.500000 0.414257 0.243859 Sr\n0.500000 0.881053 0.089296 Li\n0.500000 0.495106 0.502717 Nd\n0.000000 0.199706 0.994435 Tl\n0.000000 0.024757 0.619496 Cu\n0.000000 0.959560 0.377294 Cu\n0.500000 0.023289 0.614126 O\n0.000000 0.524321 0.617103 O\n0.500000 0.957695 0.374274 O\n0.000000 0.460151 0.377782 O\n0.000000 0.066347 0.830739 O\n0.000000 0.986141 0.149365 O\n0.500000 0.441786 0.034334 O\n",
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{
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"structure_string": "Rb4 Nb6 C6 S6 N6 Cl12 O4\n1.0\n8.998877 -0.020218 -1.422334\n-3.220180 10.501483 -5.136319\n-0.050880 -0.091304 12.138089\nRb Nb C S N Cl O\n4 6 6 6 6 12 4\ndirect\n0.993325 0.376377 0.147695 Rb\n0.006675 0.623623 0.852305 Rb\n0.481213 0.231929 0.263468 Rb\n0.518787 0.768072 0.736532 Rb\n0.794145 0.847637 0.454353 Nb\n0.205855 0.152363 0.545647 Nb\n0.910252 0.135352 0.632457 Nb\n0.089748 0.864648 0.367543 Nb\n0.887584 0.032429 0.350751 Nb\n0.112416 0.967571 0.649249 Nb\n0.740225 0.080246 0.111331 C\n0.259775 0.919754 0.888669 C\n0.483335 0.610878 0.394600 C\n0.516665 0.389122 0.605400 C\n0.779672 0.346530 0.844572 C\n0.220328 0.653470 0.155428 C\n0.683433 0.103706 0.993121 S\n0.316567 0.896294 0.006879 S\n0.270859 0.548024 0.046394 S\n0.729141 0.451976 0.953606 S\n0.339410 0.498665 0.377307 S\n0.660590 0.501335 0.622693 S\n0.779158 0.065908 0.201870 N\n0.220842 0.934092 0.798130 N\n0.819515 0.269306 0.764014 N\n0.180485 0.730694 0.235986 N\n0.590530 0.696980 0.412609 N\n0.409470 0.303020 0.587391 N\n0.663973 0.981057 0.598803 Cl\n0.336027 0.018943 0.401197 Cl\n0.771456 0.191318 0.481755 Cl\n0.228544 0.808682 0.518245 Cl\n0.869094 0.674396 0.298580 Cl\n0.130906 0.325604 0.701420 Cl\n0.104359 0.211034 0.384750 Cl\n0.895641 0.788966 0.615250 Cl\n0.639559 0.864385 0.279462 Cl\n0.360441 0.135615 0.720538 Cl\n0.976769 0.885134 0.182400 Cl\n0.023231 0.114866 0.817600 Cl\n0.836635 0.411461 0.349689 O\n0.163365 0.588539 0.650311 O\n0.155254 0.179606 0.114587 O\n0.844746 0.820394 0.885413 O\n",
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{
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"structure_string": "Cu2 H18 C2 S2 N8 Cl6 O2\n1.0\n7.505723 0.000000 0.000000\n-0.335624 8.934771 0.000000\n-1.412620 -3.734213 8.803597\nCu H C S N Cl O\n2 18 2 2 8 6 2\ndirect\n0.775371 0.908183 0.885401 Cu\n0.224629 0.091817 0.114599 Cu\n0.750717 0.362816 0.966205 H\n0.249283 0.637184 0.033795 H\n0.717547 0.529920 0.679704 H\n0.282453 0.470080 0.320296 H\n0.938969 0.493495 0.728718 H\n0.061031 0.506505 0.271282 H\n0.799309 0.495087 0.366678 H\n0.200691 0.504913 0.633322 H\n0.434251 0.917799 0.253092 H\n0.565749 0.082201 0.746908 H\n0.857086 0.092948 0.383948 H\n0.142914 0.907052 0.616052 H\n0.626047 0.754786 0.468540 H\n0.373953 0.245214 0.531460 H\n0.773367 0.405077 0.335391 H\n0.226633 0.594923 0.664609 H\n0.699310 0.402804 0.121060 H\n0.300690 0.597196 0.878940 H\n0.742152 0.794355 0.154653 C\n0.257848 0.205645 0.845347 C\n0.652989 0.039136 0.087920 S\n0.347011 0.960864 0.912080 S\n0.893538 0.726083 0.815686 N\n0.106462 0.273917 0.184314 N\n0.846402 0.579745 0.738957 N\n0.153598 0.420255 0.261043 N\n0.665669 0.931588 0.199269 N\n0.334331 0.068412 0.800731 N\n0.817009 0.675140 0.129605 N\n0.182991 0.324860 0.870395 N\n0.024853 0.800232 0.504947 Cl\n0.975147 0.199768 0.495053 Cl\n0.738810 0.068504 0.728929 Cl\n0.261190 0.931496 0.271071 Cl\n0.486522 0.708699 0.511544 Cl\n0.513478 0.291301 0.488456 Cl\n0.671589 0.320805 0.017990 O\n0.328411 0.679195 0.982010 O\n",
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{
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"structure_string": "Cu6 As4 H32 C32 Br6 N4 O4\n1.0\n10.285088 0.000000 0.000000\n4.399267 11.003448 0.000000\n1.960855 3.955237 11.021727\nCu As H C Br N O\n6 4 32 32 6 4 4\ndirect\n0.085590 0.661756 0.760084 Cu\n0.848754 0.138511 0.451540 Cu\n0.808582 0.815809 0.636590 Cu\n0.151246 0.861489 0.548460 Cu\n0.914410 0.338244 0.239916 Cu\n0.191418 0.184191 0.363410 Cu\n0.615053 0.165798 0.421562 As\n0.425478 0.051118 0.331336 As\n0.574522 0.948882 0.668664 As\n0.384947 0.834202 0.578438 As\n0.372159 0.329773 0.370339 H\n0.512323 0.918165 0.889744 H\n0.427742 0.083318 0.797923 H\n0.479267 0.346994 0.076005 H\n0.572258 0.916682 0.202077 H\n0.611373 0.026085 0.826816 H\n0.653615 0.654746 0.076289 H\n0.135011 0.160362 0.079937 H\n0.108576 0.369815 0.914910 H\n0.496172 0.613637 0.730559 H\n0.849774 0.031422 0.968343 H\n0.521990 0.605808 0.581151 H\n0.627841 0.670227 0.629661 H\n0.150226 0.968578 0.031657 H\n0.117881 0.386159 0.700886 H\n0.152829 0.981816 0.819547 H\n0.539506 0.674312 0.272839 H\n0.864989 0.839638 0.920063 H\n0.849225 0.305549 0.837268 H\n0.713579 0.298720 0.687211 H\n0.286421 0.701280 0.312789 H\n0.150775 0.694451 0.162732 H\n0.520733 0.653006 0.923995 H\n0.503828 0.386363 0.269441 H\n0.891424 0.630185 0.085090 H\n0.460494 0.325688 0.727161 H\n0.882119 0.613841 0.299114 H\n0.478010 0.394192 0.418849 H\n0.388627 0.973915 0.173184 H\n0.487677 0.081835 0.110256 H\n0.346385 0.345254 0.923711 H\n0.847171 0.018184 0.180453 H\n0.125263 0.294236 0.772408 C\n0.524961 0.000394 0.812417 C\n0.260329 0.686864 0.143632 C\n0.475886 0.338405 0.363770 C\n0.145145 0.066605 0.839418 C\n0.337355 0.689466 0.228054 C\n0.543954 0.663221 0.095541 C\n0.134387 0.167155 0.986208 C\n0.874737 0.705764 0.227592 C\n0.739671 0.313136 0.856368 C\n0.249837 0.669485 0.946186 C\n0.877491 0.715578 0.106814 C\n0.531216 0.337965 0.990758 C\n0.456046 0.336779 0.904459 C\n0.524114 0.661595 0.636230 C\n0.144067 0.059346 0.959081 C\n0.854157 0.808807 0.377874 C\n0.137858 0.184204 0.745059 C\n0.750163 0.330515 0.053814 C\n0.855933 0.940654 0.040919 C\n0.862142 0.815796 0.254941 C\n0.478931 0.675991 0.205054 C\n0.865613 0.832845 0.013792 C\n0.521069 0.324009 0.794946 C\n0.673548 0.327291 0.966753 C\n0.122509 0.284422 0.893186 C\n0.468784 0.662035 0.009242 C\n0.475039 0.999606 0.187583 C\n0.662645 0.310534 0.771946 C\n0.145843 0.191193 0.622126 C\n0.854855 0.933395 0.160582 C\n0.326452 0.672709 0.033247 C\n0.806873 0.366599 0.428353 Br\n0.932334 0.968118 0.657904 Br\n0.067666 0.031882 0.342096 Br\n0.861025 0.625538 0.820182 Br\n0.193127 0.633401 0.571647 Br\n0.138975 0.374462 0.179818 Br\n0.187326 0.667086 0.873539 N\n0.812674 0.332914 0.126461 N\n0.154036 0.195804 0.521616 N\n0.845964 0.804196 0.478384 N\n0.510436 0.111942 0.557312 O\n0.418585 0.906649 0.678182 O\n0.581415 0.093351 0.321818 O\n0.489564 0.888058 0.442688 O\n",
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"structure_string": "K12 U4 H24 C20 S4 N4 O52\n1.0\n12.266113 0.000000 0.000000\n0.000000 10.919513 0.000000\n0.000000 5.812256 13.095458\nK U H C S N O\n12 4 24 20 4 4 52\ndirect\n0.400505 0.135625 0.082684 K\n0.108400 0.127610 0.896376 K\n0.077018 0.480962 0.656054 K\n0.599495 0.864375 0.917316 K\n0.099495 0.135625 0.582684 K\n0.422982 0.480962 0.156054 K\n0.577018 0.519038 0.843946 K\n0.391600 0.127610 0.396376 K\n0.891600 0.872390 0.103624 K\n0.922982 0.519038 0.343946 K\n0.900505 0.864375 0.417316 K\n0.608400 0.872390 0.603624 K\n0.106154 0.770574 0.813743 U\n0.606154 0.229426 0.686257 U\n0.393846 0.770574 0.313743 U\n0.893846 0.229426 0.186257 U\n0.339475 0.323343 0.514745 H\n0.351396 0.559186 0.940102 H\n0.319251 0.420258 0.947867 H\n0.146835 0.434931 0.905384 H\n0.352036 0.771060 0.966295 H\n0.863812 0.189503 0.441178 H\n0.147964 0.771060 0.466295 H\n0.636188 0.189503 0.941178 H\n0.160525 0.323343 0.014745 H\n0.648604 0.440814 0.059898 H\n0.819251 0.579742 0.552133 H\n0.180749 0.420258 0.447867 H\n0.680749 0.579742 0.052133 H\n0.853165 0.565069 0.094616 H\n0.851396 0.440814 0.559898 H\n0.660525 0.676657 0.485255 H\n0.353165 0.434931 0.405384 H\n0.852036 0.228940 0.533705 H\n0.363812 0.810497 0.058822 H\n0.136188 0.810497 0.558822 H\n0.647964 0.228940 0.033705 H\n0.148604 0.559186 0.440102 H\n0.646835 0.565069 0.594616 H\n0.839475 0.676657 0.985255 H\n0.175470 0.873176 0.166863 C\n0.131744 0.596828 0.083220 C\n0.824530 0.126824 0.833137 C\n0.368256 0.596828 0.583220 C\n0.159878 0.210430 0.219197 C\n0.340122 0.210430 0.719197 C\n0.388644 0.143788 0.829638 C\n0.659878 0.789570 0.280803 C\n0.675470 0.126824 0.333137 C\n0.111356 0.143788 0.329638 C\n0.631744 0.403172 0.416780 C\n0.324530 0.873176 0.666863 C\n0.868256 0.403172 0.916780 C\n0.626434 0.208914 0.225327 C\n0.611356 0.856212 0.170362 C\n0.840122 0.789570 0.780803 C\n0.873566 0.208914 0.725327 C\n0.373566 0.791086 0.774673 C\n0.126434 0.791086 0.274673 C\n0.888644 0.856212 0.670362 C\n0.653894 0.465427 0.295738 S\n0.153894 0.534573 0.204262 S\n0.346106 0.534573 0.704262 S\n0.846106 0.465427 0.795738 S\n0.615790 0.356990 0.506375 N\n0.884210 0.356990 0.006375 N\n0.384210 0.643010 0.493625 N\n0.115790 0.643010 0.993625 N\n0.394103 0.611788 0.298057 O\n0.973665 0.227404 0.713857 O\n0.526335 0.227404 0.213857 O\n0.413805 0.247536 0.648069 O\n0.492452 0.121231 0.831111 O\n0.389882 0.927683 0.329433 O\n0.105897 0.611788 0.798057 O\n0.992452 0.878769 0.668889 O\n0.810829 0.646349 0.055507 O\n0.086195 0.247536 0.148069 O\n0.801459 0.250948 0.652555 O\n0.198541 0.749052 0.347445 O\n0.507548 0.878769 0.168889 O\n0.189171 0.353651 0.944493 O\n0.260250 0.221166 0.205655 O\n0.218845 0.875942 0.665756 O\n0.119047 0.468151 0.463105 O\n0.689171 0.646349 0.555507 O\n0.897264 0.243791 0.473526 O\n0.698541 0.250948 0.152555 O\n0.385533 0.929934 0.592725 O\n0.781155 0.124058 0.334244 O\n0.397264 0.756209 0.026474 O\n0.670286 0.883885 0.094070 O\n0.114467 0.929934 0.092725 O\n0.102736 0.756209 0.526474 O\n0.619047 0.531849 0.036895 O\n0.310829 0.353651 0.444493 O\n0.610118 0.072317 0.670567 O\n0.829714 0.883885 0.594070 O\n0.110118 0.927683 0.829433 O\n0.605897 0.388212 0.701943 O\n0.239750 0.221166 0.705655 O\n0.913805 0.752464 0.851931 O\n0.889882 0.072317 0.170567 O\n0.329714 0.116115 0.905930 O\n0.880953 0.531849 0.536895 O\n0.007548 0.121231 0.331111 O\n0.026335 0.772596 0.286143 O\n0.586195 0.752464 0.351931 O\n0.885533 0.070066 0.907275 O\n0.602736 0.243791 0.973526 O\n0.281155 0.875942 0.165756 O\n0.760250 0.778834 0.294345 O\n0.614467 0.070066 0.407275 O\n0.380953 0.468151 0.963105 O\n0.739750 0.778834 0.794345 O\n0.170286 0.116115 0.405930 O\n0.473665 0.772596 0.786143 O\n0.894103 0.388212 0.201943 O\n0.718845 0.124058 0.834244 O\n0.301459 0.749052 0.847445 O\n",
"nsites": 120,
"nelements": 7,
"elements": [
"K",
"U",
"H",
"C",
"S",
"N",
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],
"chemical_system": "C-H-K-N-O-S-U",
"density": 2.5579753233560094,
"density_atomic": 0.06841484117693371,
"volume": 1754.0053873640854,
"volume_molar": 8.802389447087373,
"formula_full": "K12 U4 H24 C20 S4 N4 O52",
"formula_reduced": "K3UH6C5SNO13",
"formula_anonymous": "ABCD3E5F6G13",
"energy": -838.3985846200001,
"energy_per_atom": -6.986654871833334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -799.21858462,
"band_gap": 1.6805,
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"is_magnetic": false,
"total_magnetization": 0.0010647,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:31.843000Z",
"spacegroup": 14
},
{
"id": "mp-1223701",
"created_at": "2022-09-04T14:41:51.457790Z",
"structure_string": "K1 Rb1 Mn2 Ga4 P6 H8 O28\n1.0\n6.530511 5.177933 -2.167640\n6.530511 -5.177933 -2.167640\n-0.004582 0.000000 -8.980993\nK Rb Mn Ga P H O\n1 1 2 4 6 8 28\ndirect\n0.360376 0.639624 0.250000 K\n0.639363 0.360637 0.750000 Rb\n0.717448 0.282552 0.250000 Mn\n0.282451 0.717549 0.750000 Mn\n0.754911 0.904034 0.071531 Ga\n0.095966 0.245089 0.428469 Ga\n0.245181 0.095799 0.928705 Ga\n0.904201 0.754819 0.571295 Ga\n0.000400 0.999600 0.750000 P\n0.000556 0.999444 0.250000 P\n0.836493 0.583249 0.324588 P\n0.416751 0.163507 0.175412 P\n0.162588 0.417045 0.675194 P\n0.582955 0.837412 0.824806 P\n0.466535 0.219535 0.503549 H\n0.780465 0.533465 0.996451 H\n0.533205 0.780155 0.495894 H\n0.219845 0.466795 0.004106 H\n0.620589 0.077979 0.548575 H\n0.922021 0.379411 0.951425 H\n0.379224 0.921557 0.451108 H\n0.078443 0.620776 0.048892 H\n0.774269 0.680206 0.460961 O\n0.319794 0.225731 0.039039 O\n0.225444 0.320385 0.538609 O\n0.679615 0.774556 0.961391 O\n0.700035 0.502139 0.323150 O\n0.497861 0.299965 0.176850 O\n0.298062 0.499376 0.676273 O\n0.500624 0.701938 0.823727 O\n0.587447 0.192667 0.492014 O\n0.807333 0.412553 0.007986 O\n0.412387 0.806364 0.506549 O\n0.193636 0.587613 0.993451 O\n0.005486 0.461591 0.338860 O\n0.538409 0.994514 0.161140 O\n0.993164 0.538001 0.661361 O\n0.461999 0.006836 0.838639 O\n0.849778 0.031504 0.884069 O\n0.968496 0.150222 0.615931 O\n0.151643 0.967026 0.116230 O\n0.032974 0.848357 0.383770 O\n0.881076 0.702880 0.163982 O\n0.297120 0.118924 0.336018 O\n0.118962 0.296970 0.835809 O\n0.703030 0.881038 0.664191 O\n0.024801 0.834173 0.696847 O\n0.165827 0.975199 0.803153 O\n0.975737 0.164978 0.303191 O\n0.835022 0.024263 0.196809 O\n",
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"elements": [
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],
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"density_atomic": 0.08230733116293733,
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"volume_molar": 7.316651718518784,
"formula_full": "K1 Rb1 Mn2 Ga4 P6 H8 O28",
"formula_reduced": "KRbMn2Ga4P6(H2O7)4",
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"updated_at": "2021-11-28T01:35:27.145000Z",
"spacegroup": 5
}
]
}