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{
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{
"id": "mp-556888",
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"structure_string": "K2 Sb2 F12\n1.0\n5.272858 0.000000 0.000000\n0.000000 5.272858 0.000000\n0.000000 0.000000 10.253709\nK Sb F\n2 2 12\ndirect\n0.500000 0.500000 0.750000 K\n0.500000 0.500000 0.250000 K\n0.000000 0.000000 0.000000 Sb\n0.000000 0.000000 0.500000 Sb\n0.817237 0.182763 0.131814 F\n0.817237 0.817237 0.368186 F\n0.257949 0.742051 0.500000 F\n0.182763 0.182763 0.368186 F\n0.182763 0.817237 0.868186 F\n0.817237 0.817237 0.631814 F\n0.257949 0.257949 0.000000 F\n0.742051 0.257949 0.500000 F\n0.182763 0.182763 0.631814 F\n0.182763 0.817237 0.131814 F\n0.817237 0.182763 0.868186 F\n0.742051 0.742051 0.000000 F\n",
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{
"id": "mp-977366",
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"structure_string": "Np1 Sb3\n1.0\n-2.227566 2.227566 5.252556\n2.227566 -2.227566 5.252556\n2.227566 2.227566 -5.252556\nNp Sb\n1 3\ndirect\n0.000000 0.000000 0.000000 Np\n0.750000 0.250000 0.500000 Sb\n0.250000 0.750000 0.500000 Sb\n0.500000 0.500000 0.000000 Sb\n",
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"formula_full": "Np1 Sb3",
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"formula_anonymous": "AB3",
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"spacegroup": 139
},
{
"id": "mp-863405",
"created_at": "2022-09-04T14:41:47.249710Z",
"structure_string": "Mn8 Pb1 O16\n1.0\n5.954159 0.000000 0.000000\n1.500348 7.009398 0.000000\n1.481996 0.048652 7.049280\nMn Pb O\n8 1 16\ndirect\n0.575314 0.520240 0.183674 Mn\n0.075775 0.514322 0.185090 Mn\n0.167388 0.815920 0.513266 Mn\n0.666817 0.818411 0.521218 Mn\n0.334492 0.183720 0.480392 Mn\n0.833029 0.181885 0.485553 Mn\n0.429131 0.480253 0.815075 Mn\n0.924932 0.485617 0.816844 Mn\n0.092626 0.000505 0.998365 Pb\n0.831987 0.643912 0.048428 O\n0.321134 0.650113 0.052515 O\n0.979985 0.704314 0.379500 O\n0.479388 0.705689 0.381741 O\n0.858898 0.953181 0.644122 O\n0.338631 0.959077 0.649036 O\n0.336694 0.376671 0.286798 O\n0.834437 0.371452 0.285632 O\n0.166387 0.626868 0.714023 O\n0.666722 0.624967 0.713489 O\n0.145123 0.041383 0.346341 O\n0.652919 0.045963 0.360406 O\n0.020174 0.293717 0.621349 O\n0.524769 0.295631 0.617412 O\n0.172539 0.347624 0.947824 O\n0.677808 0.358566 0.951903 O\n",
"nsites": 25,
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"elements": [
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],
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"density": 5.094999074795752,
"density_atomic": 0.084975572504412,
"volume": 294.202195562754,
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"formula_full": "Mn8 Pb1 O16",
"formula_reduced": "Mn8PbO16",
"formula_anonymous": "AB8C16",
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"updated_at": "2021-11-28T01:35:25.921000Z",
"spacegroup": 1
},
{
"id": "mp-1228620",
"created_at": "2022-09-04T14:41:47.253152Z",
"structure_string": "Ba2 Ca2 Tl2 Cu3 O10\n1.0\n3.879983 0.000000 0.000000\n0.000000 3.894882 0.000000\n1.939992 1.947441 18.376855\nBa Ca Tl Cu O\n2 2 2 3 10\ndirect\n0.141199 0.144233 0.717602 Ba\n0.858801 0.861835 0.282398 Ba\n0.044471 0.044531 0.911057 Ca\n0.955529 0.955588 0.088943 Ca\n0.718656 0.704759 0.562688 Tl\n0.281344 0.267447 0.437312 Tl\n0.500000 0.499958 0.000000 Cu\n0.586489 0.587009 0.827022 Cu\n0.413511 0.414032 0.172978 Cu\n0.662776 0.672631 0.674448 O\n0.337224 0.347079 0.325552 O\n0.086792 0.587067 0.826416 O\n0.586837 0.087346 0.826326 O\n0.913208 0.413483 0.173584 O\n0.413163 0.913672 0.173674 O\n0.000000 0.500014 0.000000 O\n0.500000 0.999971 0.000000 O\n0.775277 0.875948 0.449447 O\n0.224723 0.325394 0.550553 O\n",
"nsites": 19,
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"elements": [
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],
"chemical_system": "Ba-Ca-Cu-O-Tl",
"density": 6.662240214169086,
"density_atomic": 0.0684160954106754,
"volume": 277.71242842711695,
"volume_molar": 8.802228077839597,
"formula_full": "Ba2 Ca2 Tl2 Cu3 O10",
"formula_reduced": "Ba2Ca2Tl2Cu3O10",
"formula_anonymous": "A2B2C2D3E10",
"energy": -111.18950535,
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"updated_at": "2021-11-28T01:35:27.416000Z",
"spacegroup": 44
},
{
"id": "mp-1101095",
"created_at": "2022-09-04T14:41:47.269026Z",
"structure_string": "Cs2 Mn1 O1 F5\n1.0\n0.000000 0.000000 4.171526\n4.982446 4.575529 0.000000\n-4.982446 4.575529 0.000000\nCs Mn O F\n2 1 1 5\ndirect\n0.493485 0.500000 0.000000 Cs\n0.493485 0.000000 0.500000 Cs\n0.993933 0.000000 0.000000 Mn\n0.686467 0.500000 0.500000 O\n0.493872 0.000000 0.000000 F\n0.993589 0.188430 0.811570 F\n0.993589 0.811570 0.188430 F\n0.993691 0.795978 0.795978 F\n0.993691 0.204022 0.204022 F\n",
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"elements": [
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"O",
"F"
],
"chemical_system": "Cs-F-Mn-O",
"density": 3.7693189545671104,
"density_atomic": 0.04731879169761902,
"volume": 190.19927764666193,
"volume_molar": 12.726742471539108,
"formula_full": "Cs2 Mn1 O1 F5",
"formula_reduced": "Cs2MnOF5",
"formula_anonymous": "ABC2D5",
"energy": -47.22605084,
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"spacegroup": 35
},
{
"id": "mp-728213",
"created_at": "2022-09-04T14:41:47.274840Z",
"structure_string": "Zn2 Cr2 H56 C12 N24 Cl10 O16\n1.0\n10.737672 0.000000 0.000000\n-3.512817 10.431430 0.000000\n-2.703693 -3.737585 12.591787\nZn Cr H C N Cl O\n2 2 56 12 24 10 16\ndirect\n0.406524 0.698142 0.669578 Zn\n0.593476 0.301858 0.330422 Zn\n0.960059 0.957298 0.237903 Cr\n0.039941 0.042702 0.762097 Cr\n0.869481 0.290861 0.164160 H\n0.130519 0.709139 0.835840 H\n0.022540 0.393196 0.145668 H\n0.977460 0.606804 0.854332 H\n0.217478 0.323534 0.182103 H\n0.782522 0.676466 0.817897 H\n0.179084 0.156980 0.186808 H\n0.820916 0.843020 0.813192 H\n0.523624 0.833651 0.349921 H\n0.476376 0.166349 0.650079 H\n0.619592 0.002280 0.366023 H\n0.380408 0.997720 0.633977 H\n0.756497 0.713595 0.250232 H\n0.243503 0.286405 0.749768 H\n0.598287 0.667701 0.275473 H\n0.401713 0.332299 0.724527 H\n0.671955 0.617081 0.957677 H\n0.328045 0.382919 0.042323 H\n0.549408 0.683629 0.914897 H\n0.450592 0.316371 0.085103 H\n0.730881 0.001334 0.103642 H\n0.269119 0.998666 0.896358 H\n0.582639 0.901992 0.998078 H\n0.417361 0.098008 0.001922 H\n0.958380 0.726095 0.081684 H\n0.041620 0.273905 0.918316 H\n0.089434 0.662010 0.075505 H\n0.910566 0.337990 0.924495 H\n0.315955 0.816152 0.124740 H\n0.684045 0.183848 0.875260 H\n0.352991 0.977821 0.202096 H\n0.647009 0.022179 0.797904 H\n0.093045 0.606557 0.376228 H\n0.906955 0.393443 0.623772 H\n0.937856 0.575392 0.279655 H\n0.062144 0.424608 0.720345 H\n0.270804 0.823991 0.402818 H\n0.729196 0.176009 0.597182 H\n0.214550 0.955877 0.392929 H\n0.785450 0.044123 0.607071 H\n0.329791 0.259715 0.456340 H\n0.670209 0.740285 0.543660 H\n0.274005 0.381282 0.518032 H\n0.725995 0.618718 0.481968 H\n0.030093 0.332493 0.468374 H\n0.969907 0.667507 0.531626 H\n0.920850 0.167959 0.394464 H\n0.079150 0.832041 0.605536 H\n0.377243 0.625042 0.374111 H\n0.622757 0.374958 0.625889 H\n0.313829 0.631830 0.261069 H\n0.686171 0.368170 0.738931 H\n0.730197 0.407299 0.153241 H\n0.269803 0.592701 0.846759 H\n0.776898 0.494951 0.079130 H\n0.223102 0.505049 0.920870 H\n0.017783 0.215462 0.175996 C\n0.982217 0.784538 0.824004 C\n0.702407 0.870431 0.305580 C\n0.297593 0.129569 0.694420 C\n0.712919 0.808817 0.043322 C\n0.287081 0.191183 0.956678 C\n0.150658 0.865481 0.136994 C\n0.849342 0.134519 0.863006 C\n0.064421 0.769945 0.337663 C\n0.935579 0.230055 0.662337 C\n0.123695 0.201752 0.422973 C\n0.876305 0.798248 0.577027 C\n0.970006 0.312885 0.167730 N\n0.029994 0.687115 0.832270 N\n0.148508 0.234694 0.181051 N\n0.851492 0.765306 0.818949 N\n0.610243 0.905163 0.346132 N\n0.389757 0.094837 0.653868 N\n0.678822 0.740533 0.266557 N\n0.321178 0.259467 0.733443 N\n0.635608 0.692530 0.968569 N\n0.364392 0.307470 0.031431 N\n0.668098 0.910010 0.052315 N\n0.331902 0.089990 0.947685 N\n0.059228 0.741871 0.089153 N\n0.940772 0.258129 0.910847 N\n0.285027 0.893335 0.145173 N\n0.714973 0.106665 0.854827 N\n0.031036 0.639750 0.330599 N\n0.968964 0.360250 0.669401 N\n0.192490 0.857718 0.389073 N\n0.807510 0.142282 0.610927 N\n0.252671 0.286155 0.474808 N\n0.747329 0.713845 0.525192 N\n0.017267 0.237775 0.430228 N\n0.982733 0.762225 0.569772 N\n0.783396 0.468795 0.907889 Cl\n0.216604 0.531205 0.092111 Cl\n0.192946 0.577528 0.554501 Cl\n0.807054 0.422472 0.445499 Cl\n0.516482 0.554211 0.691222 Cl\n0.483518 0.445789 0.308778 Cl\n0.523967 0.859246 0.602880 Cl\n0.476033 0.140754 0.397120 Cl\n0.389916 0.804419 0.833672 Cl\n0.610084 0.195581 0.166328 Cl\n0.933465 0.104252 0.180004 O\n0.066535 0.895748 0.819996 O\n0.810356 0.964763 0.304062 O\n0.189644 0.035237 0.695938 O\n0.826199 0.817654 0.104572 O\n0.173801 0.182346 0.895428 O\n0.115211 0.962981 0.173356 O\n0.884789 0.037019 0.826644 O\n0.968610 0.805953 0.294720 O\n0.031390 0.194047 0.705280 O\n0.106149 0.084379 0.367528 O\n0.893851 0.915621 0.632472 O\n0.355682 0.686243 0.336333 O\n0.644318 0.313757 0.663667 O\n0.785662 0.497922 0.154319 O\n0.214338 0.502078 0.845681 O\n",
"nsites": 122,
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"elements": [
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"H",
"C",
"N",
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],
"chemical_system": "C-Cl-Cr-H-N-O-Zn",
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"volume": 1410.3969181041225,
"volume_molar": 6.961974400240342,
"formula_full": "Zn2 Cr2 H56 C12 N24 Cl10 O16",
"formula_reduced": "ZnCrH28C6N12Cl5O8",
"formula_anonymous": "ABC5D6E8F12G28",
"energy": -726.47793671,
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"updated_at": "2021-11-28T01:35:25.368000Z",
"spacegroup": 2
},
{
"id": "mp-30531",
"created_at": "2022-09-04T14:41:47.317143Z",
"structure_string": "Ta4 Se16 I2\n1.0\n-4.896012 4.896012 6.497967\n4.896012 -4.896012 6.497967\n4.896012 4.896012 -6.497967\nTa Se I\n4 16 2\ndirect\n0.250000 0.750000 0.500000 Ta\n0.750000 0.250000 0.500000 Ta\n0.000000 0.500000 0.500000 Ta\n0.500000 0.000000 0.500000 Ta\n0.340133 0.675670 0.755456 Se\n0.920214 0.584677 0.244544 Se\n0.324330 0.659867 0.244544 Se\n0.584677 0.340133 0.664462 Se\n0.675670 0.920214 0.335538 Se\n0.659867 0.415323 0.335538 Se\n0.195521 0.998451 0.433840 Se\n0.998451 0.564611 0.802930 Se\n0.761681 0.195521 0.197070 Se\n0.435389 0.001549 0.197070 Se\n0.804479 0.238319 0.802930 Se\n0.564611 0.761681 0.566160 Se\n0.001549 0.804479 0.566160 Se\n0.238319 0.435389 0.433840 Se\n0.415323 0.079786 0.755456 Se\n0.079786 0.324330 0.664462 Se\n0.845541 0.845541 0.000000 I\n0.154459 0.154459 0.000000 I\n",
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],
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"density": 5.972564538247667,
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"formula_full": "Ta4 Se16 I2",
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{
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"structure_string": "Li4 Nb4 O8 F8\n1.0\n5.114910 0.000000 0.000000\n0.000000 7.491636 0.000000\n0.000000 1.695820 7.665911\nLi Nb O F\n4 4 8 8\ndirect\n0.268624 0.354066 0.371929 Li\n0.231376 0.854066 0.371929 Li\n0.768624 0.145934 0.628071 Li\n0.731376 0.645934 0.628071 Li\n0.763334 0.173317 0.168139 Nb\n0.736666 0.673317 0.168139 Nb\n0.263334 0.326683 0.831861 Nb\n0.236666 0.826683 0.831861 Nb\n0.060076 0.302507 0.041011 O\n0.439924 0.802507 0.041011 O\n0.612761 0.436997 0.201542 O\n0.887239 0.936997 0.201542 O\n0.112761 0.063003 0.798458 O\n0.387239 0.563003 0.798458 O\n0.560076 0.197493 0.958989 O\n0.939924 0.697493 0.958989 O\n0.437107 0.092466 0.314555 F\n0.937395 0.200769 0.400502 F\n0.062893 0.592466 0.314555 F\n0.562605 0.700769 0.400502 F\n0.437395 0.299231 0.599498 F\n0.937107 0.407534 0.685445 F\n0.062605 0.799231 0.599498 F\n0.562893 0.907534 0.685445 F\n",
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{
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