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{
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{
"id": "mp-743838",
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"structure_string": "Ba4 La8 Mn11 Sn1 O36\n1.0\n5.627340 0.000000 0.000000\n-0.045868 9.771938 0.000000\n-2.736803 -4.859321 13.821275\nBa La Mn Sn O\n4 8 11 1 36\ndirect\n0.292445 0.622428 0.581865 Ba\n0.127315 0.125329 0.253439 Ba\n0.955847 0.621759 0.914901 Ba\n0.456750 0.128383 0.914031 Ba\n0.541506 0.865581 0.086818 La\n0.042936 0.383838 0.084634 La\n0.208955 0.875424 0.418245 La\n0.708483 0.375105 0.418156 La\n0.870967 0.871585 0.742860 La\n0.625810 0.624517 0.251534 La\n0.375465 0.375178 0.749459 La\n0.792723 0.128159 0.585211 La\n0.500159 0.499277 0.000076 Mn\n0.667532 0.999732 0.335145 Mn\n0.332782 0.000710 0.665418 Mn\n0.166621 0.500728 0.333941 Mn\n0.085286 0.749297 0.170062 Mn\n0.832599 0.499030 0.665775 Mn\n0.749555 0.750658 0.497769 Mn\n0.583215 0.254555 0.168541 Mn\n0.250648 0.248501 0.500940 Mn\n0.415086 0.746286 0.830883 Mn\n0.916679 0.250977 0.831201 Mn\n0.000195 0.000751 0.000033 Sn\n0.322666 0.624619 0.100516 O\n0.366977 0.882866 0.251633 O\n0.133086 0.650593 0.265629 O\n0.039437 0.858329 0.078157 O\n0.970938 0.629585 0.422029 O\n0.810682 0.132998 0.096371 O\n0.814824 0.600556 0.090405 O\n0.016925 0.899615 0.580463 O\n0.849288 0.399994 0.250366 O\n0.835007 0.866248 0.234950 O\n0.800524 0.652046 0.597479 O\n0.637312 0.155120 0.272949 O\n0.700204 0.851850 0.401476 O\n0.537877 0.369359 0.077749 O\n0.635995 0.623140 0.756680 O\n0.487584 0.121094 0.433870 O\n0.489648 0.601632 0.410980 O\n0.327443 0.097269 0.086321 O\n0.686940 0.884327 0.915318 O\n0.532413 0.379916 0.582556 O\n0.513203 0.883615 0.563932 O\n0.347601 0.382409 0.231858 O\n0.466678 0.651173 0.937905 O\n0.300726 0.151181 0.600617 O\n0.370276 0.864973 0.738429 O\n0.205861 0.362988 0.410945 O\n0.134721 0.125520 0.752473 O\n0.154007 0.596964 0.749736 O\n0.982589 0.095666 0.423524 O\n0.198564 0.387145 0.916185 O\n0.001181 0.363454 0.565480 O\n0.168276 0.871725 0.893293 O\n0.965286 0.157511 0.933703 O\n0.867439 0.350606 0.734985 O\n0.654058 0.099150 0.741897 O\n0.674205 0.376979 0.898203 O\n",
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],
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"formula_full": "Ba4 La8 Mn11 Sn1 O36",
"formula_reduced": "Ba4La8Mn11SnO36",
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"updated_at": "2021-11-28T01:34:32.846000Z",
"spacegroup": 1
},
{
"id": "mp-11166",
"created_at": "2022-09-04T14:39:26.684178Z",
"structure_string": "Ba2 Zn2 C2 O6 F4\n1.0\n2.460077 -4.260978 0.000000\n2.460077 4.260978 0.000000\n0.000000 0.000000 10.133644\nBa Zn C O F\n2 2 2 6 4\ndirect\n0.000000 0.000000 0.500000 Ba\n0.000000 0.000000 0.000000 Ba\n0.666667 0.333333 0.750000 Zn\n0.333333 0.666667 0.250000 Zn\n0.333333 0.666667 0.750000 C\n0.666667 0.333333 0.250000 C\n0.896869 0.620709 0.250000 O\n0.276160 0.896869 0.750000 O\n0.723840 0.103131 0.250000 O\n0.103131 0.379291 0.750000 O\n0.379291 0.276160 0.250000 O\n0.620709 0.723840 0.750000 O\n0.333333 0.666667 0.452085 F\n0.666667 0.333333 0.952085 F\n0.333333 0.666667 0.047915 F\n0.666667 0.333333 0.547915 F\n",
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"elements": [
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"C",
"O",
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],
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"volume_molar": 7.996216627384449,
"formula_full": "Ba2 Zn2 C2 O6 F4",
"formula_reduced": "BaZnCO3F2",
"formula_anonymous": "ABCD2E3",
"energy": -105.51373841,
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},
{
"id": "mp-767515",
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"structure_string": "Gd6 As2 O14\n1.0\n-6.361541 0.000000 0.000000\n0.916579 6.387254 0.000000\n-0.008255 -2.168701 -7.181454\nGd As O\n6 2 14\ndirect\n0.741246 0.470175 0.120642 Gd\n0.751058 0.503823 0.623379 Gd\n0.542344 0.001507 0.747120 Gd\n0.457656 0.998493 0.252880 Gd\n0.248942 0.496177 0.376621 Gd\n0.258754 0.529825 0.879358 Gd\n0.000000 0.000000 0.000000 As\n0.000000 0.000000 0.500000 As\n0.724097 0.034014 0.476821 O\n0.927243 0.698319 0.957603 O\n0.722838 0.053842 0.041402 O\n0.940360 0.685986 0.393429 O\n0.914017 0.935264 0.733175 O\n0.567184 0.362883 0.834499 O\n0.559317 0.359410 0.347428 O\n0.440683 0.640590 0.652572 O\n0.432816 0.637117 0.165501 O\n0.085983 0.064736 0.266825 O\n0.059640 0.314014 0.606571 O\n0.277162 0.946158 0.958598 O\n0.072757 0.301681 0.042397 O\n0.275903 0.965986 0.523179 O\n",
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"formula_full": "Gd6 As2 O14",
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"updated_at": "2021-11-28T01:34:32.897000Z",
"spacegroup": 2
},
{
"id": "mp-31091",
"created_at": "2022-09-04T14:39:26.689071Z",
"structure_string": "Lu4 Pd4 Pb2\n1.0\n7.883718 0.000000 0.000000\n0.000000 7.883718 0.000000\n0.000000 0.000000 3.507999\nLu Pd Pb\n4 4 2\ndirect\n0.667340 0.167340 0.500000 Lu\n0.167340 0.332660 0.500000 Lu\n0.832660 0.667340 0.500000 Lu\n0.332660 0.832660 0.500000 Lu\n0.372577 0.127423 0.000000 Pd\n0.127423 0.627423 0.000000 Pd\n0.627423 0.872577 0.000000 Pd\n0.872577 0.372577 0.000000 Pd\n0.000000 0.000000 0.000000 Pb\n0.500000 0.500000 0.000000 Pb\n",
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],
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"energy": -54.65137391,
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},
{
"id": "mp-754788",
"created_at": "2022-09-04T14:39:26.692740Z",
"structure_string": "Mn6 O4 F8\n1.0\n3.344747 3.356920 0.000000\n-3.344747 3.356920 0.000000\n0.000000 0.155742 9.698579\nMn O F\n6 4 8\ndirect\n0.045039 0.013923 0.825726 Mn\n0.986077 0.954961 0.174274 Mn\n0.015573 0.984427 0.500000 Mn\n0.475131 0.513248 0.674760 Mn\n0.512331 0.487669 0.000000 Mn\n0.486752 0.524869 0.325240 Mn\n0.182312 0.795957 0.332507 O\n0.204043 0.817688 0.667493 O\n0.682149 0.679322 0.165937 O\n0.320678 0.317851 0.834063 O\n0.207457 0.792543 0.000000 F\n0.728816 0.718929 0.837229 F\n0.677095 0.700307 0.512290 F\n0.281071 0.271184 0.162771 F\n0.299693 0.322905 0.487710 F\n0.823509 0.176491 0.000000 F\n0.780805 0.208532 0.341332 F\n0.791468 0.219195 0.658668 F\n",
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],
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"formula_full": "Mn6 O4 F8",
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{
"id": "mp-733572",
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"structure_string": "Co4 H56 N20 O36\n1.0\n9.910805 0.000000 0.000000\n0.000000 9.685315 0.000000\n0.000000 9.634603 11.261719\nCo H N O\n4 56 20 36\ndirect\n0.544702 0.127930 0.372923 Co\n0.955298 0.127930 0.872923 Co\n0.455298 0.872070 0.627077 Co\n0.044702 0.872070 0.127077 Co\n0.507315 0.486894 0.193267 H\n0.992685 0.486894 0.693267 H\n0.492685 0.513106 0.806733 H\n0.007315 0.513106 0.306733 H\n0.496628 0.385016 0.138740 H\n0.003372 0.385016 0.638740 H\n0.503372 0.614984 0.861260 H\n0.996628 0.614984 0.361260 H\n0.369339 0.371841 0.217011 H\n0.130661 0.371841 0.717011 H\n0.630661 0.628159 0.782989 H\n0.869339 0.628159 0.282989 H\n0.777323 0.025874 0.350315 H\n0.722677 0.025874 0.850315 H\n0.222677 0.974126 0.649685 H\n0.277323 0.974126 0.149685 H\n0.683566 0.100849 0.233113 H\n0.816434 0.100849 0.733113 H\n0.316434 0.899151 0.766887 H\n0.183566 0.899151 0.266887 H\n0.762591 0.249022 0.235411 H\n0.737409 0.249022 0.735411 H\n0.237409 0.750978 0.764589 H\n0.262591 0.750978 0.264589 H\n0.437113 0.043208 0.247102 H\n0.062887 0.043208 0.747102 H\n0.562887 0.956792 0.752898 H\n0.937113 0.956792 0.252898 H\n0.334568 0.973586 0.359554 H\n0.165432 0.973586 0.859554 H\n0.665432 0.026414 0.640446 H\n0.834568 0.026414 0.140446 H\n0.472505 0.855217 0.384078 H\n0.027495 0.855217 0.884078 H\n0.527495 0.144783 0.615922 H\n0.972505 0.144783 0.115922 H\n0.876327 0.708272 0.685694 H\n0.623673 0.708272 0.185694 H\n0.123673 0.291728 0.314306 H\n0.376327 0.291728 0.814306 H\n0.854958 0.660472 0.810206 H\n0.645042 0.660472 0.310206 H\n0.145042 0.339528 0.189794 H\n0.354958 0.339528 0.689794 H\n0.756502 0.233472 0.424744 H\n0.743498 0.233472 0.924744 H\n0.243498 0.766528 0.575256 H\n0.256502 0.766528 0.075256 H\n0.654362 0.404646 0.349373 H\n0.845638 0.404646 0.849373 H\n0.345638 0.595354 0.650627 H\n0.154362 0.595354 0.150627 H\n0.374441 0.219528 0.451201 H\n0.125559 0.219528 0.951201 H\n0.625559 0.780472 0.548799 H\n0.874441 0.780472 0.048799 H\n0.473186 0.371567 0.211244 N\n0.026814 0.371567 0.711244 N\n0.526814 0.628433 0.788756 N\n0.973186 0.628433 0.288756 N\n0.712511 0.126844 0.287234 N\n0.787489 0.126844 0.787234 N\n0.287489 0.873156 0.712766 N\n0.212511 0.873156 0.212766 N\n0.433161 0.983839 0.334922 N\n0.066839 0.983839 0.834922 N\n0.566839 0.016161 0.665078 N\n0.933161 0.016161 0.165078 N\n0.958434 0.144803 0.540490 N\n0.541566 0.144803 0.040490 N\n0.041566 0.855197 0.459510 N\n0.458434 0.855197 0.959510 N\n0.691483 0.560473 0.513139 N\n0.808517 0.560473 0.013139 N\n0.308517 0.439527 0.486861 N\n0.191483 0.439527 0.986861 N\n0.832587 0.623377 0.763009 O\n0.667413 0.623377 0.263009 O\n0.167413 0.376623 0.236991 O\n0.332587 0.376623 0.736991 O\n0.659158 0.268107 0.404009 O\n0.840842 0.268107 0.904009 O\n0.340842 0.731893 0.595991 O\n0.159158 0.731893 0.095991 O\n0.398048 0.106513 0.466855 O\n0.101952 0.106513 0.966855 O\n0.601952 0.893487 0.533145 O\n0.898048 0.893487 0.033145 O\n0.924741 0.206857 0.436677 O\n0.575259 0.206857 0.936677 O\n0.075259 0.793143 0.563323 O\n0.424741 0.793143 0.063323 O\n0.072571 0.182862 0.556301 O\n0.427429 0.182862 0.056301 O\n0.927429 0.817138 0.443699 O\n0.572571 0.817138 0.943699 O\n0.876588 0.046035 0.626070 O\n0.623412 0.046035 0.126070 O\n0.123412 0.953965 0.373930 O\n0.376588 0.953965 0.873930 O\n0.669142 0.543892 0.604048 O\n0.830858 0.543892 0.104048 O\n0.330858 0.456108 0.395952 O\n0.169142 0.456108 0.895952 O\n0.633201 0.688410 0.415170 O\n0.866799 0.688410 0.915170 O\n0.366799 0.311590 0.584830 O\n0.133201 0.311590 0.084830 O\n0.769902 0.453158 0.518615 O\n0.730098 0.453158 0.018615 O\n0.230098 0.546842 0.481385 O\n0.269902 0.546842 0.981385 O\n",
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{
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"structure_string": "Hf4 Cr4 Ag4 S16\n1.0\n7.115051 0.010434 -0.004862\n0.019168 13.292341 -0.022828\n-0.004372 -0.011016 6.131792\nHf Cr Ag S\n4 4 4 16\ndirect\n0.515523 0.746235 0.001014 Hf\n0.250663 0.249630 0.499526 Hf\n0.749651 0.249579 0.499375 Hf\n0.234496 0.752096 0.501248 Hf\n0.999983 0.246363 0.000294 Cr\n0.997955 0.753873 0.998527 Cr\n0.499980 0.253245 0.999940 Cr\n0.751785 0.750452 0.497827 Cr\n0.001549 0.003314 0.349478 Ag\n0.500035 0.496144 0.661980 Ag\n0.995727 0.500346 0.024106 Ag\n0.503921 0.995337 0.979916 Ag\n0.250526 0.355792 0.847213 S\n0.763909 0.643691 0.817353 S\n0.750234 0.144125 0.151306 S\n0.242270 0.858999 0.156484 S\n0.250547 0.144240 0.151504 S\n0.761983 0.857186 0.177808 S\n0.748374 0.355807 0.847333 S\n0.242266 0.642253 0.840155 S\n0.000842 0.141053 0.674789 S\n0.983859 0.856555 0.673278 S\n0.499398 0.358774 0.324858 S\n0.508598 0.642473 0.344521 S\n0.999429 0.355971 0.321982 S\n0.988057 0.648124 0.318444 S\n0.500791 0.143033 0.679059 S\n0.507648 0.855310 0.660685 S\n",
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{
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