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{
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"elements": [
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],
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"density_atomic": 0.10930733523512508,
"volume": 1116.1190576787224,
"volume_molar": 5.509365631360512,
"formula_full": "Ca6 Si2 H60 C2 S2 O50",
"formula_reduced": "Ca3SiH30CSO25",
"formula_anonymous": "ABCD3E25F30",
"energy": -707.21242103,
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"total_magnetization": 5.88e-05,
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"updated_at": "2021-11-28T01:37:27.562000Z",
"spacegroup": 173
},
{
"id": "mp-1196706",
"created_at": "2022-09-04T14:46:15.331814Z",
"structure_string": "Sb2 H4 C2 S2 O6 F18\n1.0\n7.660222 0.000000 0.000000\n0.717662 7.973355 0.000000\n2.622332 3.159291 8.321148\nSb H C S O F\n2 4 2 2 6 18\ndirect\n0.630706 0.898582 0.748914 Sb\n0.369294 0.101418 0.251086 Sb\n0.717414 0.264293 0.474122 H\n0.282586 0.735707 0.525878 H\n0.593900 0.682724 0.129992 H\n0.406100 0.317276 0.870008 H\n0.966274 0.674792 0.224839 C\n0.033726 0.325208 0.775161 C\n0.780120 0.515102 0.254032 S\n0.219880 0.484898 0.745968 S\n0.612422 0.635113 0.244301 O\n0.387578 0.364887 0.755699 O\n0.748950 0.406391 0.430304 O\n0.251050 0.593609 0.569696 O\n0.831318 0.427409 0.140543 O\n0.168682 0.572591 0.859457 O\n0.923195 0.741090 0.343394 F\n0.076805 0.258910 0.656606 F\n0.982488 0.806113 0.082189 F\n0.017512 0.193887 0.917811 F\n0.119272 0.580000 0.226859 F\n0.880728 0.420000 0.773141 F\n0.582836 0.717242 0.965208 F\n0.417164 0.282758 0.034792 F\n0.381349 0.960139 0.784587 F\n0.618651 0.039861 0.215413 F\n0.879405 0.833855 0.704882 F\n0.120595 0.166145 0.295118 F\n0.580391 0.731555 0.662731 F\n0.419609 0.268445 0.337269 F\n0.682674 0.072183 0.827976 F\n0.317326 0.927817 0.172024 F\n0.684240 0.090277 0.533142 F\n0.315760 0.909723 0.466858 F\n",
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"F"
],
"chemical_system": "C-F-H-O-S-Sb",
"density": 2.52778195981526,
"density_atomic": 0.06689801226478763,
"volume": 508.236326446073,
"volume_molar": 9.001972638834005,
"formula_full": "Sb2 H4 C2 S2 O6 F18",
"formula_reduced": "SbH2CS(OF3)3",
"formula_anonymous": "ABCD2E3F9",
"energy": -181.59234612,
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"spacegroup": 2
},
{
"id": "mp-755564",
"created_at": "2022-09-04T14:46:16.479936Z",
"structure_string": "Li4 Mg4 Mn2 Fe2 P8 O32\n1.0\n4.810548 0.032822 5.958749\n0.066917 10.095365 0.002905\n-4.851396 -0.029374 5.991477\nLi Mg Mn Fe P O\n4 4 2 2 8 32\ndirect\n0.268405 0.002966 0.265176 Li\n0.768420 0.002963 0.765199 Li\n0.729040 0.505217 0.237407 Li\n0.229055 0.505214 0.737414 Li\n0.388386 0.720032 0.361360 Mg\n0.888343 0.720037 0.861358 Mg\n0.612841 0.223301 0.136862 Mg\n0.112828 0.223329 0.636850 Mg\n0.901335 0.782674 0.347699 Mn\n0.401295 0.782727 0.847614 Mn\n0.110793 0.277062 0.138842 Fe\n0.610830 0.277071 0.638862 Fe\n0.169438 0.600354 0.080840 P\n0.669432 0.600363 0.580848 P\n0.333553 0.096401 0.916715 P\n0.833537 0.096391 0.416726 P\n0.660454 0.903961 0.088427 P\n0.160452 0.903968 0.588440 P\n0.837033 0.402859 0.913966 P\n0.337038 0.402857 0.413965 P\n0.203098 0.450008 0.046610 O\n0.703081 0.450012 0.546651 O\n0.137629 0.661538 0.903504 O\n0.637636 0.661531 0.403481 O\n0.334651 0.673428 0.115685 O\n0.834670 0.673419 0.615701 O\n0.500413 0.389890 0.263055 O\n0.000398 0.389896 0.763050 O\n0.497930 0.890801 0.238760 O\n0.997928 0.890787 0.738767 O\n0.164520 0.173018 0.888553 O\n0.664502 0.173011 0.388571 O\n0.357684 0.161542 0.097517 O\n0.857672 0.161531 0.597538 O\n0.294988 0.947311 0.955256 O\n0.794995 0.947305 0.455253 O\n0.709428 0.047026 0.036693 O\n0.209395 0.047035 0.536680 O\n0.635950 0.833251 0.908665 O\n0.135985 0.833251 0.408656 O\n0.828127 0.824245 0.120313 O\n0.328134 0.824227 0.620329 O\n0.496723 0.113980 0.765271 O\n0.996707 0.113965 0.265286 O\n0.502983 0.619032 0.736127 O\n0.002989 0.619053 0.236116 O\n0.672067 0.323090 0.876925 O\n0.172072 0.323097 0.376902 O\n0.866662 0.330903 0.091040 O\n0.366650 0.330906 0.591044 O\n0.785912 0.546083 0.968717 O\n0.285914 0.546085 0.468714 O\n",
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"elements": [
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],
"chemical_system": "Fe-Li-Mg-Mn-O-P",
"density": 3.1522538599882397,
"density_atomic": 0.08922658690833717,
"volume": 582.7859363646826,
"volume_molar": 6.749267195647156,
"formula_full": "Li4 Mg4 Mn2 Fe2 P8 O32",
"formula_reduced": "Li2Mg2MnFe(PO4)4",
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"energy": -390.47107889,
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"updated_at": "2021-11-28T01:37:28.803000Z",
"spacegroup": 1
},
{
"id": "mp-1204914",
"created_at": "2022-09-04T14:46:21.199532Z",
"structure_string": "V12 Sb2 H70 C24 Cl16 O38\n1.0\n10.498377 0.000000 0.000000\n-0.522544 13.604511 0.000000\n-3.685297 -0.199944 15.294658\nV Sb H C Cl O\n12 2 70 24 16 38\ndirect\n0.899063 0.349603 0.622296 V\n0.100937 0.650397 0.377704 V\n0.686908 0.243977 0.704559 V\n0.313092 0.756023 0.295441 V\n0.913366 0.385711 0.831429 V\n0.086634 0.614289 0.168571 V\n0.138434 0.258427 0.773650 V\n0.861566 0.741573 0.226350 V\n0.915385 0.111223 0.653993 V\n0.084615 0.888777 0.346007 V\n0.918720 0.148178 0.860333 V\n0.081280 0.851822 0.139667 V\n0.577259 0.236151 0.186917 Sb\n0.422741 0.763849 0.813083 Sb\n0.965195 0.565824 0.642229 H\n0.034805 0.434176 0.357771 H\n0.940052 0.597116 0.748152 H\n0.059948 0.402884 0.251848 H\n0.087218 0.538542 0.738977 H\n0.912782 0.461458 0.261023 H\n0.191310 0.306143 0.572007 H\n0.808690 0.693857 0.427993 H\n0.162420 0.434132 0.584287 H\n0.837580 0.565868 0.415713 H\n0.290356 0.376238 0.662039 H\n0.709644 0.623762 0.337961 H\n0.920284 0.279814 0.445974 H\n0.079716 0.720186 0.554026 H\n0.976583 0.156515 0.466470 H\n0.023417 0.843485 0.533530 H\n0.804560 0.179496 0.443315 H\n0.195440 0.820504 0.556685 H\n0.521411 0.389690 0.774258 H\n0.478589 0.610310 0.225742 H\n0.642452 0.469983 0.844133 H\n0.357548 0.530017 0.155867 H\n0.616367 0.477422 0.727419 H\n0.383633 0.522578 0.272581 H\n0.605999 0.124679 0.511982 H\n0.394001 0.875321 0.488018 H\n0.656093 0.007821 0.558188 H\n0.343907 0.992179 0.441812 H\n0.529662 0.072034 0.592929 H\n0.470338 0.927966 0.407071 H\n0.643009 0.222328 0.907336 H\n0.356991 0.777672 0.092664 H\n0.538507 0.140093 0.828918 H\n0.461493 0.859907 0.171082 H\n0.664034 0.092041 0.914638 H\n0.335966 0.907959 0.085362 H\n0.294927 0.434004 0.891580 H\n0.705073 0.565996 0.108420 H\n0.171641 0.469015 0.947386 H\n0.828359 0.530985 0.052614 H\n0.244895 0.351769 0.967510 H\n0.755105 0.648231 0.032490 H\n0.060952 0.294884 0.035765 H\n0.939048 0.705116 0.964235 H\n0.907611 0.351379 0.030030 H\n0.092389 0.648621 0.969970 H\n0.918648 0.220397 0.042524 H\n0.081352 0.779603 0.957476 H\n0.222164 0.017260 0.709752 H\n0.777836 0.982740 0.290248 H\n0.181821 0.070191 0.603242 H\n0.818179 0.929809 0.396758 H\n0.305583 0.129488 0.688990 H\n0.694417 0.870512 0.311010 H\n0.182574 0.027150 0.862816 H\n0.817426 0.972850 0.137184 H\n0.300270 0.123326 0.910891 H\n0.699730 0.876674 0.089109 H\n0.186601 0.073497 0.970501 H\n0.813399 0.926503 0.029499 H\n0.749220 0.953544 0.761785 H\n0.250780 0.046456 0.238215 H\n0.886246 0.902692 0.729038 H\n0.113754 0.097308 0.270962 H\n0.891794 0.922794 0.843341 H\n0.108206 0.077206 0.156659 H\n0.470971 0.297389 0.398817 H\n0.529029 0.702611 0.601183 H\n0.479028 0.306840 0.515251 H\n0.520972 0.693160 0.484749 H\n0.981418 0.543534 0.710811 C\n0.018582 0.456466 0.289189 C\n0.191759 0.366036 0.619231 C\n0.808241 0.633964 0.380769 C\n0.903405 0.208852 0.475092 C\n0.096595 0.791148 0.524908 C\n0.617881 0.427699 0.782568 C\n0.382119 0.572301 0.217432 C\n0.621912 0.080208 0.571625 C\n0.378088 0.919792 0.428375 C\n0.637907 0.153368 0.869749 C\n0.362093 0.846632 0.130251 C\n0.211845 0.407789 0.917901 C\n0.788155 0.592211 0.082099 C\n0.953728 0.285675 0.012708 C\n0.046272 0.714325 0.987292 C\n0.212150 0.086600 0.673716 C\n0.787850 0.913400 0.326284 C\n0.200364 0.092910 0.905518 C\n0.799636 0.907090 0.094482 C\n0.856803 0.950504 0.776827 C\n0.143197 0.049496 0.223173 C\n0.416689 0.309417 0.449127 C\n0.583311 0.690583 0.550873 C\n0.527449 0.098002 0.085697 Cl\n0.472551 0.901998 0.914303 Cl\n0.347323 0.269649 0.163657 Cl\n0.652677 0.730351 0.836343 Cl\n0.594521 0.343604 0.068254 Cl\n0.405479 0.656396 0.931746 Cl\n0.808283 0.202294 0.214337 Cl\n0.191717 0.797706 0.785663 Cl\n0.555519 0.127132 0.305169 Cl\n0.444481 0.872868 0.694831 Cl\n0.632053 0.373127 0.289652 Cl\n0.367947 0.626873 0.710348 Cl\n0.293296 0.213274 0.438259 Cl\n0.706704 0.786726 0.561741 Cl\n0.349576 0.427111 0.434503 Cl\n0.650424 0.572889 0.565497 Cl\n0.899201 0.419563 0.540004 O\n0.100799 0.580437 0.459996 O\n0.528356 0.236536 0.678675 O\n0.471644 0.763464 0.321325 O\n0.907956 0.480498 0.892964 O\n0.092044 0.519502 0.107036 O\n0.296584 0.264300 0.797257 O\n0.703416 0.735700 0.202743 O\n0.917513 0.014676 0.593542 O\n0.082487 0.985324 0.406458 O\n0.917467 0.078328 0.942548 O\n0.082533 0.921672 0.057452 O\n0.726789 0.323895 0.620155 O\n0.273211 0.676105 0.379845 O\n0.914508 0.449573 0.714110 O\n0.085492 0.550427 0.285890 O\n0.100195 0.342599 0.672447 O\n0.899805 0.657401 0.327553 O\n0.914420 0.223979 0.567410 O\n0.085580 0.776021 0.432590 O\n0.715082 0.354234 0.786566 O\n0.284918 0.645766 0.213434 O\n0.719460 0.127045 0.640982 O\n0.280540 0.872955 0.359018 O\n0.728053 0.158776 0.813008 O\n0.271947 0.841224 0.186992 O\n0.110663 0.366103 0.847173 O\n0.889337 0.633897 0.152827 O\n0.918227 0.272586 0.919051 O\n0.081773 0.727414 0.080949 O\n0.113123 0.143304 0.698572 O\n0.886877 0.856696 0.301428 O\n0.109541 0.167742 0.870322 O\n0.890459 0.832258 0.129678 O\n0.915878 0.047200 0.772507 O\n0.084122 0.952800 0.227493 O\n0.921073 0.245909 0.745933 O\n0.078927 0.754091 0.254067 O\n",
"nsites": 162,
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"elements": [
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"formula_full": "Ni1 H36 C12 S6 I4 O6",
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},
{
"id": "mp-1218546",
"created_at": "2022-09-04T14:46:05.008083Z",
"structure_string": "Sr4 Ca1 Y1 Ga2 Cu4 O14\n1.0\n2.697705 11.937491 0.000000\n-2.697705 11.937491 0.000000\n0.000000 1.262311 5.355065\nSr Ca Y Ga Cu O\n4 1 1 2 4 14\ndirect\n0.148256 0.152386 0.864076 Sr\n0.847614 0.851744 0.135924 Sr\n0.346322 0.351014 0.665682 Sr\n0.648986 0.653678 0.334318 Sr\n0.000021 0.999979 0.000000 Ca\n0.499964 0.500036 0.500000 Y\n0.704358 0.795594 0.681601 Ga\n0.204406 0.295642 0.318399 Ga\n0.573388 0.573135 0.926386 Cu\n0.426865 0.426612 0.073614 Cu\n0.926736 0.926563 0.572641 Cu\n0.073437 0.073264 0.427359 Cu\n0.852164 0.648747 0.365057 O\n0.351253 0.147836 0.634943 O\n0.316610 0.809108 0.191308 O\n0.190892 0.683390 0.808692 O\n0.682149 0.192036 0.807272 O\n0.807964 0.317851 0.192728 O\n0.192162 0.160281 0.279667 O\n0.839719 0.807838 0.720333 O\n0.340352 0.307176 0.133325 O\n0.692824 0.659648 0.866675 O\n0.811683 0.322142 0.677368 O\n0.677858 0.188317 0.322632 O\n0.188105 0.678091 0.322268 O\n0.321909 0.811895 0.677732 O\n",
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"formula_full": "Sr4 Ca1 Y1 Ga2 Cu4 O14",
"formula_reduced": "Sr4CaYGa2(Cu2O7)2",
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{
"id": "mp-752825",
"created_at": "2022-09-04T14:45:36.218876Z",
"structure_string": "Li6 Mn2 V2 P4 O16 F4\n1.0\n-0.687021 5.392654 -0.006117\n-10.552667 -0.095520 0.327486\n2.417997 2.505506 6.580874\nLi Mn V P O F\n6 2 2 4 16 4\ndirect\n0.597976 0.868159 0.845217 Li\n0.598016 0.368170 0.845248 Li\n0.043431 0.254313 0.486607 Li\n0.043380 0.754319 0.486619 Li\n0.416393 0.122676 0.139263 Li\n0.416420 0.622694 0.139293 Li\n0.991326 0.505664 0.502192 Mn\n0.991044 0.005415 0.502236 Mn\n0.999682 0.000074 0.000903 V\n0.999678 0.500049 0.000870 V\n0.354393 0.672683 0.763225 P\n0.354381 0.172700 0.763215 P\n0.641718 0.328117 0.240034 P\n0.641689 0.828130 0.240025 P\n0.241276 0.821136 0.923243 O\n0.241311 0.321151 0.923273 O\n0.209794 0.643194 0.612333 O\n0.209814 0.143172 0.612288 O\n0.648387 0.670166 0.666819 O\n0.648417 0.170171 0.666906 O\n0.670008 0.429814 0.119655 O\n0.669974 0.929813 0.119655 O\n0.326556 0.569320 0.880094 O\n0.326552 0.069315 0.880086 O\n0.346556 0.330971 0.337867 O\n0.346540 0.830976 0.337945 O\n0.789214 0.358819 0.388935 O\n0.789179 0.858810 0.388900 O\n0.755586 0.179146 0.080712 O\n0.755604 0.679174 0.080758 O\n0.089685 0.578283 0.255794 F\n0.089666 0.078238 0.255790 F\n0.917125 0.424171 0.742878 F\n0.917112 0.924120 0.742873 F\n",
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],
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"formula_full": "Li6 Mn2 V2 P4 O16 F4",
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},
{
"id": "mp-1234044",
"created_at": "2022-09-04T14:45:27.078074Z",
"structure_string": "Ba1 Mg1 V2 Ni3 H2 O10\n1.0\n-0.112729 -6.074436 -0.018736\n4.737818 -2.955224 -2.079817\n5.058552 -2.932275 5.622953\nBa Mg V Ni H O\n1 1 2 3 2 10\ndirect\n0.122250 0.412267 0.456468 Ba\n0.551234 0.749031 0.657886 Mg\n0.546953 0.142786 0.759465 V\n0.455858 0.890847 0.241264 V\n0.016744 0.004129 0.006760 Ni\n0.004880 0.508231 0.005772 Ni\n0.511369 0.501561 0.021051 Ni\n0.146323 0.804262 0.733187 H\n0.763872 0.195765 0.284251 H\n0.207534 0.263291 0.826638 O\n0.713448 0.330769 0.757288 O\n0.802260 0.763355 0.170584 O\n0.297648 0.758734 0.168622 O\n0.699326 0.756282 0.846929 O\n0.314095 0.265355 0.146038 O\n0.338402 0.823921 0.484929 O\n0.586683 0.116597 0.529742 O\n0.201658 0.763016 0.847704 O\n0.813214 0.262301 0.147090 O\n",
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],
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"formula_full": "Ba1 Mg1 V2 Ni3 H2 O10",
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]
}