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{
"id": "mp-643643",
"created_at": "2022-09-04T14:46:58.995997Z",
"structure_string": "Ba4 H8 C4 S4 N4 Cl4 O4\n1.0\n4.820108 0.000000 0.000000\n0.000000 5.917678 0.000000\n0.000000 0.000000 20.418475\nBa H C S N Cl O\n4 8 4 4 4 4 4\ndirect\n0.250000 0.761826 0.082592 Ba\n0.250000 0.261826 0.417408 Ba\n0.750000 0.238174 0.917408 Ba\n0.750000 0.738174 0.582592 Ba\n0.087654 0.888449 0.243255 H\n0.412346 0.388449 0.256745 H\n0.587654 0.111551 0.756745 H\n0.912346 0.611551 0.743255 H\n0.912346 0.111551 0.756745 H\n0.587654 0.611551 0.743255 H\n0.412346 0.888449 0.243255 H\n0.087654 0.388449 0.256745 H\n0.750000 0.194643 0.144388 C\n0.750000 0.694643 0.355612 C\n0.250000 0.805357 0.855612 C\n0.250000 0.305357 0.644388 C\n0.750000 0.458387 0.168838 S\n0.750000 0.958387 0.331162 S\n0.250000 0.541613 0.831162 S\n0.250000 0.041613 0.668838 S\n0.750000 0.003318 0.127513 N\n0.750000 0.503318 0.372487 N\n0.250000 0.996682 0.872487 N\n0.250000 0.496682 0.627513 N\n0.250000 0.262087 0.021084 Cl\n0.250000 0.762087 0.478916 Cl\n0.750000 0.737913 0.978916 Cl\n0.750000 0.237913 0.521084 Cl\n0.250000 0.853610 0.215960 O\n0.250000 0.353610 0.284040 O\n0.750000 0.146390 0.784040 O\n0.750000 0.646390 0.715960 O\n",
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"formula_full": "Ba4 H8 C4 S4 N4 Cl4 O4",
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"spacegroup": 62
},
{
"id": "mp-641919",
"created_at": "2022-09-04T14:46:29.256550Z",
"structure_string": "K2 Li6 Ca14 Ti4 Si24 O72 F4\n1.0\n4.925684 8.554195 0.000000\n-4.925684 8.554195 0.000000\n0.000000 8.093198 19.484208\nK Li Ca Ti Si O F\n2 6 14 4 24 72 4\ndirect\n0.929130 0.070870 0.250000 K\n0.070870 0.929130 0.750000 K\n0.435559 0.071764 0.248744 Li\n0.928236 0.564441 0.251256 Li\n0.417506 0.582494 0.250000 Li\n0.071764 0.435559 0.748744 Li\n0.564441 0.928236 0.751256 Li\n0.582494 0.417506 0.750000 Li\n0.434349 0.711212 0.999947 Ca\n0.711212 0.434349 0.499947 Ca\n0.861906 0.428151 0.993374 Ca\n0.147503 0.292531 0.487372 Ca\n0.707469 0.852497 0.012628 Ca\n0.565651 0.288788 0.000053 Ca\n0.000000 0.000000 0.000000 Ca\n0.138094 0.571849 0.006626 Ca\n0.428151 0.861906 0.493374 Ca\n0.288788 0.565651 0.500053 Ca\n0.292531 0.147503 0.987372 Ca\n0.852497 0.707469 0.512628 Ca\n0.000000 0.000000 0.500000 Ca\n0.571849 0.138094 0.506626 Ca\n0.404791 0.264128 0.748351 Ti\n0.735872 0.595209 0.751649 Ti\n0.595209 0.735872 0.251649 Ti\n0.264128 0.404791 0.248351 Ti\n0.120431 0.651052 0.360719 Si\n0.107563 0.754637 0.139734 Si\n0.733899 0.004383 0.140118 Si\n0.246738 0.230513 0.637606 Si\n0.266101 0.995617 0.859882 Si\n0.892437 0.245363 0.860266 Si\n0.879569 0.348948 0.639281 Si\n0.995617 0.266101 0.359882 Si\n0.141123 0.510681 0.859522 Si\n0.611644 0.370965 0.139271 Si\n0.753262 0.769487 0.362394 Si\n0.769487 0.753262 0.862394 Si\n0.489319 0.858877 0.640478 Si\n0.629035 0.388356 0.360729 Si\n0.510681 0.141123 0.359522 Si\n0.245363 0.892437 0.360266 Si\n0.230513 0.246738 0.137606 Si\n0.348948 0.879569 0.139281 Si\n0.004383 0.733899 0.640118 Si\n0.754637 0.107563 0.639734 Si\n0.388356 0.629035 0.860729 Si\n0.370965 0.611644 0.639271 Si\n0.858877 0.489319 0.140478 Si\n0.651052 0.120431 0.860719 Si\n0.678041 0.175692 0.159120 O\n0.407466 0.886618 0.305730 O\n0.939026 0.743411 0.345314 O\n0.301799 0.300517 0.056511 O\n0.728553 0.029674 0.060488 O\n0.116235 0.563499 0.441677 O\n0.743411 0.939026 0.845314 O\n0.262478 0.308833 0.689675 O\n0.830021 0.263276 0.940300 O\n0.698201 0.699483 0.943489 O\n0.563499 0.116235 0.941677 O\n0.555619 0.547352 0.808724 O\n0.247914 0.606507 0.845538 O\n0.242611 0.531823 0.308164 O\n0.113382 0.592534 0.194270 O\n0.970326 0.271447 0.439512 O\n0.922321 0.898878 0.148204 O\n0.398142 0.559414 0.942035 O\n0.263276 0.830021 0.440300 O\n0.898878 0.922321 0.648204 O\n0.211630 0.398302 0.804285 O\n0.559414 0.398142 0.442035 O\n0.452648 0.444381 0.691276 O\n0.256589 0.060974 0.154686 O\n0.393493 0.752086 0.654462 O\n0.175692 0.678041 0.659120 O\n0.926512 0.620714 0.695661 O\n0.547352 0.555619 0.308724 O\n0.620714 0.926512 0.195661 O\n0.964714 0.650168 0.844671 O\n0.752086 0.393493 0.154462 O\n0.029674 0.728553 0.560488 O\n0.883765 0.436501 0.558323 O\n0.788370 0.601698 0.195715 O\n0.601858 0.440586 0.057965 O\n0.736724 0.169979 0.559700 O\n0.123992 0.417767 0.939528 O\n0.417767 0.123992 0.439528 O\n0.379286 0.073488 0.804339 O\n0.699483 0.698201 0.443489 O\n0.308833 0.262478 0.189675 O\n0.737522 0.691167 0.310325 O\n0.691167 0.737522 0.810325 O\n0.169979 0.736724 0.059700 O\n0.757389 0.468177 0.691836 O\n0.794514 0.175639 0.840803 O\n0.436501 0.883765 0.058323 O\n0.205486 0.824361 0.159197 O\n0.060974 0.256589 0.654686 O\n0.101122 0.077679 0.351796 O\n0.582233 0.876008 0.560472 O\n0.349832 0.035286 0.655329 O\n0.876008 0.582233 0.060472 O\n0.444381 0.452648 0.191276 O\n0.073488 0.379286 0.304339 O\n0.824308 0.321959 0.340880 O\n0.175639 0.794514 0.340803 O\n0.601698 0.788370 0.695715 O\n0.606507 0.247914 0.345538 O\n0.300517 0.301799 0.556511 O\n0.824361 0.205486 0.659197 O\n0.440586 0.601858 0.557965 O\n0.531823 0.242611 0.808164 O\n0.468177 0.757389 0.191836 O\n0.077679 0.101122 0.851796 O\n0.592534 0.113382 0.694270 O\n0.321959 0.824308 0.840880 O\n0.886618 0.407466 0.805730 O\n0.271447 0.970326 0.939512 O\n0.035286 0.349832 0.155329 O\n0.398302 0.211630 0.304285 O\n0.650168 0.964714 0.344671 O\n0.173412 0.034723 0.536471 F\n0.965277 0.826588 0.963529 F\n0.034723 0.173412 0.036471 F\n0.826588 0.965277 0.463529 F\n",
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"elements": [
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"Ca",
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"O",
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],
"chemical_system": "Ca-F-K-Li-O-Si-Ti",
"density": 2.805824558306482,
"density_atomic": 0.07673828680742505,
"volume": 1641.9443962333607,
"volume_molar": 7.847635138262311,
"formula_full": "K2 Li6 Ca14 Ti4 Si24 O72 F4",
"formula_reduced": "KLi3Ca7Ti2Si12(O18F)2",
"formula_anonymous": "AB2C2D3E7F12G36",
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"updated_at": "2021-11-28T01:37:37.128000Z",
"spacegroup": 15
},
{
"id": "mp-1223630",
"created_at": "2022-09-04T14:47:09.735767Z",
"structure_string": "K1 Ba1 Na2 Ti3 Fe1 Si4 O18\n1.0\n-5.389693 0.000000 0.000000\n-0.001191 -7.134547 0.000000\n1.170731 3.549400 10.246633\nK Ba Na Ti Fe Si O\n1 1 2 3 1 4 18\ndirect\n0.738204 0.719069 0.436334 K\n0.259689 0.279229 0.556774 Ba\n0.001155 0.002023 0.001407 Na\n0.500543 0.743992 0.000618 Na\n0.298407 0.865422 0.715921 Ti\n0.700658 0.149804 0.282966 Ti\n0.001765 0.503493 0.001376 Ti\n0.499594 0.277580 0.999581 Fe\n0.804208 0.580534 0.726715 Si\n0.790450 0.142216 0.723789 Si\n0.210689 0.422556 0.277626 Si\n0.195786 0.852555 0.275098 Si\n0.847763 0.646820 0.885808 O\n0.798626 0.221727 0.882899 O\n0.202697 0.343089 0.117617 O\n0.152895 0.760639 0.115061 O\n0.725741 0.501895 0.090664 O\n0.273196 0.408071 0.905288 O\n0.783907 0.331518 0.663599 O\n0.215786 0.668091 0.336563 O\n0.040842 0.644908 0.665952 O\n0.031474 0.021594 0.666109 O\n0.972773 0.351754 0.334707 O\n0.962696 0.984368 0.335478 O\n0.344635 0.977149 0.884289 O\n0.652578 0.095399 0.114279 O\n0.536502 0.647886 0.673499 O\n0.529165 0.016913 0.654508 O\n0.468055 0.359503 0.347433 O\n0.459521 0.980204 0.328041 O\n",
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"formula_full": "K1 Ba1 Na2 Ti3 Fe1 Si4 O18",
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"spacegroup": 1
},
{
"id": "mp-707491",
"created_at": "2022-09-04T14:47:37.229245Z",
"structure_string": "Re12 H24 Pb6 C4 S4 N8 O52\n1.0\n16.509333 0.000000 0.000000\n0.000000 16.509333 0.000000\n0.000000 0.000000 5.901557\nRe H Pb C S N O\n12 24 6 4 4 8 52\ndirect\n0.180307 0.027981 0.468695 Re\n0.680307 0.472019 0.531305 Re\n0.819693 0.972019 0.468695 Re\n0.319693 0.527981 0.531305 Re\n0.027981 0.819693 0.531305 Re\n0.527981 0.680307 0.468695 Re\n0.972019 0.180307 0.531305 Re\n0.472019 0.319693 0.468695 Re\n0.108862 0.608862 0.995632 Re\n0.608862 0.891138 0.004368 Re\n0.891138 0.391138 0.995632 Re\n0.391138 0.108862 0.004368 Re\n0.187980 0.788839 0.008981 H\n0.687980 0.711161 0.991019 H\n0.812020 0.211161 0.008981 H\n0.312020 0.288839 0.991019 H\n0.788839 0.812020 0.991019 H\n0.288839 0.687980 0.008981 H\n0.211161 0.187980 0.991019 H\n0.711161 0.312020 0.008981 H\n0.217208 0.891052 0.010383 H\n0.717208 0.608948 0.989617 H\n0.782792 0.108948 0.010383 H\n0.282792 0.391052 0.989617 H\n0.891052 0.782792 0.989617 H\n0.391052 0.717208 0.010383 H\n0.108948 0.217208 0.989617 H\n0.608948 0.282792 0.010383 H\n0.249757 0.817283 0.513121 H\n0.749757 0.682717 0.486879 H\n0.750243 0.182717 0.513121 H\n0.250243 0.317283 0.486879 H\n0.817283 0.750243 0.486879 H\n0.317283 0.749757 0.513121 H\n0.182717 0.249757 0.486879 H\n0.682717 0.250243 0.513121 H\n0.000000 0.000000 0.000000 Pb\n0.500000 0.500000 0.000000 Pb\n0.416144 0.916144 0.514009 Pb\n0.916144 0.583856 0.485991 Pb\n0.583856 0.083856 0.514009 Pb\n0.083856 0.416144 0.485991 Pb\n0.311284 0.811284 0.013314 C\n0.811284 0.688716 0.986686 C\n0.688716 0.188716 0.013314 C\n0.188716 0.311284 0.986686 C\n0.385559 0.885559 0.012221 S\n0.885559 0.614441 0.987779 S\n0.614441 0.114441 0.012221 S\n0.114441 0.385559 0.987779 S\n0.233174 0.831641 0.013184 N\n0.733174 0.668359 0.986816 N\n0.766826 0.168359 0.013184 N\n0.266826 0.331641 0.986816 N\n0.831641 0.766826 0.986816 N\n0.331641 0.733174 0.013184 N\n0.168359 0.233174 0.986816 N\n0.668359 0.266826 0.013184 N\n0.142244 0.995177 0.205155 O\n0.642244 0.504823 0.794845 O\n0.857756 0.004823 0.205155 O\n0.357756 0.495177 0.794845 O\n0.995177 0.857756 0.794845 O\n0.495177 0.642244 0.205155 O\n0.004823 0.142244 0.794845 O\n0.504823 0.357756 0.205155 O\n0.113102 0.995549 0.680958 O\n0.613102 0.504451 0.319042 O\n0.886898 0.004451 0.680958 O\n0.386898 0.495549 0.319042 O\n0.995549 0.886898 0.319042 O\n0.495549 0.613102 0.680958 O\n0.004451 0.113102 0.319042 O\n0.504451 0.386898 0.680958 O\n0.275024 0.983042 0.515228 O\n0.775024 0.516958 0.484772 O\n0.724976 0.016958 0.515228 O\n0.224976 0.483042 0.484772 O\n0.983042 0.724976 0.484772 O\n0.483042 0.775024 0.515228 O\n0.016958 0.275024 0.484772 O\n0.516958 0.224976 0.515228 O\n0.189296 0.133436 0.479289 O\n0.689296 0.366564 0.520711 O\n0.810704 0.866564 0.479289 O\n0.310704 0.633436 0.520711 O\n0.133436 0.810704 0.520711 O\n0.633436 0.689296 0.479289 O\n0.866564 0.189296 0.520711 O\n0.366564 0.310704 0.479289 O\n0.066819 0.566819 0.747820 O\n0.566819 0.933181 0.252180 O\n0.933181 0.433181 0.747820 O\n0.433181 0.066819 0.252180 O\n0.065336 0.565336 0.240474 O\n0.565336 0.934664 0.759526 O\n0.934664 0.434664 0.240474 O\n0.434664 0.065336 0.759526 O\n0.286243 0.093187 0.003404 O\n0.786243 0.406813 0.996596 O\n0.713757 0.906813 0.003404 O\n0.213757 0.593187 0.996596 O\n0.093187 0.713757 0.996596 O\n0.593187 0.786243 0.003404 O\n0.906813 0.286243 0.996596 O\n0.406813 0.213757 0.003404 O\n0.308562 0.808562 0.508945 O\n0.808562 0.691438 0.491055 O\n0.691438 0.191438 0.508945 O\n0.191438 0.308562 0.491055 O\n",
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"volume": 1608.5170219433408,
"volume_molar": 8.806105382726187,
"formula_full": "Re12 H24 Pb6 C4 S4 N8 O52",
"formula_reduced": "Re6H12Pb3C2S2(N2O13)2",
"formula_anonymous": "A2B2C3D4E6F12G26",
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"updated_at": "2021-11-28T01:38:13.599000Z",
"spacegroup": 113
},
{
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