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{
"id": "mp-1194187",
"created_at": "2022-09-04T14:43:36.278916Z",
"structure_string": "Mn2 Co21 B6\n1.0\n-5.193480 -5.193480 0.000000\n-5.193480 0.000000 -5.193480\n0.000000 -5.193480 -5.193480\nMn Co B\n2 21 6\ndirect\n0.250000 0.250000 0.250000 Mn\n0.750000 0.750000 0.750000 Mn\n0.000000 0.000000 0.000000 Co\n0.862619 0.379127 0.379127 Co\n0.379127 0.862619 0.379127 Co\n0.379127 0.379127 0.862619 Co\n0.379127 0.379127 0.379127 Co\n0.137381 0.620873 0.620873 Co\n0.620873 0.137381 0.620873 Co\n0.620873 0.620873 0.137381 Co\n0.620873 0.620873 0.620873 Co\n0.662049 0.000000 0.000000 Co\n0.662049 0.000000 0.337951 Co\n0.662049 0.337951 0.000000 Co\n0.000000 0.662049 0.337951 Co\n0.000000 0.662049 0.000000 Co\n0.337951 0.662049 0.000000 Co\n0.000000 0.337951 0.662049 Co\n0.337951 0.000000 0.662049 Co\n0.000000 0.000000 0.662049 Co\n0.337951 0.000000 0.000000 Co\n0.000000 0.337951 0.000000 Co\n0.000000 0.000000 0.337951 Co\n0.723464 0.276536 0.276536 B\n0.723464 0.276536 0.723464 B\n0.723464 0.723464 0.276536 B\n0.276536 0.723464 0.723464 B\n0.276536 0.723464 0.276536 B\n0.276536 0.276536 0.723464 B\n",
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"formula_full": "Mn2 Co21 B6",
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{
"id": "mp-550745",
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"structure_string": "Ti4 Fe4 Bi8 O24\n1.0\n3.305251 -4.654707 0.007306\n6.621940 4.658906 5.819153\n-4.881120 0.037734 8.621987\nTi Fe Bi O\n4 4 8 24\ndirect\n0.182542 0.911722 0.364122 Ti\n0.430888 0.161826 0.863815 Ti\n0.682249 0.411298 0.365080 Ti\n0.931878 0.661449 0.864463 Ti\n0.558687 0.788855 0.115467 Fe\n0.806634 0.038410 0.616156 Fe\n0.055868 0.289123 0.113688 Fe\n0.305438 0.538383 0.614877 Fe\n0.128693 0.636852 0.254803 Bi\n0.376511 0.887491 0.754639 Bi\n0.629152 0.138233 0.254585 Bi\n0.876801 0.388132 0.753746 Bi\n0.000706 0.008168 0.002781 Bi\n0.251156 0.257972 0.502345 Bi\n0.500549 0.508566 0.004056 Bi\n0.751856 0.758243 0.503565 Bi\n0.918455 0.843410 0.193594 O\n0.171922 0.094804 0.693317 O\n0.420113 0.344614 0.193820 O\n0.671850 0.595353 0.694454 O\n0.142000 0.707850 0.463453 O\n0.389558 0.958496 0.961187 O\n0.639838 0.208391 0.461837 O\n0.890737 0.457480 0.963741 O\n0.409853 0.797809 0.284667 O\n0.664001 0.046730 0.784206 O\n0.911709 0.297282 0.286281 O\n0.163019 0.546279 0.787094 O\n0.219252 0.678266 0.015930 O\n0.467142 0.927850 0.513968 O\n0.717844 0.176955 0.014488 O\n0.967243 0.427032 0.516608 O\n0.434934 0.465290 0.441752 O\n0.686419 0.716015 0.941121 O\n0.935656 0.965368 0.442330 O\n0.185968 0.215084 0.940658 O\n0.689493 0.571896 0.230268 O\n0.940180 0.821535 0.729133 O\n0.185202 0.073178 0.227883 O\n0.436997 0.323310 0.728025 O\n",
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],
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"formula_full": "Ti4 Fe4 Bi8 O24",
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"spacegroup": 146
},
{
"id": "mp-585279",
"created_at": "2022-09-04T14:43:34.025557Z",
"structure_string": "Li16 Mn16 P16 O64\n1.0\n5.044722 8.906197 0.000000\n-5.044722 8.906197 0.000000\n0.000000 6.257058 16.572768\nLi Mn P O\n16 16 16 64\ndirect\n0.258211 0.182036 0.936167 Li\n0.123068 0.758208 0.437385 Li\n0.258010 0.683493 0.936062 Li\n0.493619 0.880681 0.686317 Li\n0.441360 0.375207 0.684947 Li\n0.622975 0.759521 0.437004 Li\n0.368959 0.939994 0.186932 Li\n0.375207 0.441360 0.184947 Li\n0.758208 0.123068 0.937385 Li\n0.993441 0.873040 0.686955 Li\n0.759521 0.622975 0.937004 Li\n0.939994 0.368959 0.686932 Li\n0.683493 0.258010 0.436062 Li\n0.873040 0.993441 0.186955 Li\n0.880681 0.493619 0.186317 Li\n0.182036 0.258211 0.436167 Li\n0.124610 0.504051 0.811915 Mn\n0.129733 0.003776 0.812556 Mn\n0.003776 0.129733 0.312556 Mn\n0.741804 0.815482 0.062522 Mn\n0.630661 0.058736 0.812775 Mn\n0.625769 0.557818 0.813610 Mn\n0.242969 0.875263 0.061607 Mn\n0.875263 0.242969 0.561607 Mn\n0.377439 0.239391 0.561521 Mn\n0.504051 0.124610 0.311915 Mn\n0.815482 0.741804 0.562522 Mn\n0.557818 0.625769 0.313610 Mn\n0.315263 0.741039 0.562116 Mn\n0.741039 0.315263 0.062116 Mn\n0.239391 0.377439 0.061521 Mn\n0.058736 0.630661 0.312775 Mn\n0.064582 0.684979 0.122807 P\n0.684979 0.064582 0.622807 P\n0.628057 0.565597 0.624638 P\n0.315342 0.935213 0.374959 P\n0.183253 0.062555 0.623418 P\n0.816614 0.937758 0.375080 P\n0.438200 0.872309 0.873478 P\n0.062555 0.183253 0.123418 P\n0.371596 0.434456 0.373483 P\n0.127130 0.562224 0.624610 P\n0.872309 0.438200 0.373478 P\n0.937758 0.816614 0.875080 P\n0.434456 0.371596 0.873483 P\n0.562224 0.127130 0.124610 P\n0.935213 0.315342 0.874959 P\n0.565597 0.628057 0.124638 P\n0.110493 0.173766 0.548305 O\n0.870219 0.915518 0.796726 O\n0.350332 0.039534 0.610831 O\n0.173085 0.612567 0.047074 O\n0.953383 0.651593 0.891262 O\n0.669820 0.167073 0.047716 O\n0.270545 0.400498 0.637457 O\n0.669195 0.670046 0.046235 O\n0.323765 0.328316 0.947022 O\n0.831157 0.324182 0.445707 O\n0.612567 0.173085 0.547074 O\n0.411576 0.365240 0.297543 O\n0.900630 0.822199 0.446128 O\n0.137902 0.080511 0.199066 O\n0.040475 0.852367 0.110394 O\n0.324182 0.831157 0.945707 O\n0.173766 0.110493 0.048305 O\n0.365240 0.411576 0.797543 O\n0.600424 0.233279 0.864247 O\n0.915518 0.870219 0.296726 O\n0.805050 0.099695 0.364162 O\n0.149690 0.952356 0.391681 O\n0.402340 0.768785 0.138272 O\n0.581785 0.145632 0.696526 O\n0.687311 0.905862 0.637505 O\n0.821540 0.399914 0.946153 O\n0.145632 0.581785 0.196526 O\n0.651593 0.953383 0.391262 O\n0.080511 0.137902 0.699066 O\n0.511062 0.443666 0.384802 O\n0.413370 0.864148 0.297627 O\n0.585737 0.647522 0.695902 O\n0.039534 0.350332 0.110831 O\n0.328316 0.323765 0.447022 O\n0.916685 0.370586 0.296211 O\n0.450579 0.008736 0.886206 O\n0.304325 0.097261 0.363176 O\n0.822199 0.900630 0.946128 O\n0.370586 0.916685 0.796211 O\n0.602022 0.730888 0.864312 O\n0.647522 0.585737 0.195902 O\n0.490971 0.548024 0.617092 O\n0.991839 0.543256 0.615846 O\n0.399914 0.821540 0.446153 O\n0.543256 0.991839 0.115846 O\n0.548024 0.490971 0.117092 O\n0.670046 0.669195 0.546235 O\n0.903623 0.186418 0.137084 O\n0.400498 0.270545 0.137457 O\n0.864148 0.413370 0.797627 O\n0.730888 0.602022 0.364312 O\n0.905862 0.687311 0.137505 O\n0.082642 0.639255 0.698326 O\n0.233279 0.600424 0.364247 O\n0.639255 0.082642 0.198326 O\n0.008736 0.450579 0.386206 O\n0.186418 0.903623 0.637084 O\n0.097261 0.304325 0.863176 O\n0.099695 0.805050 0.864162 O\n0.768785 0.402340 0.638272 O\n0.167073 0.669820 0.547716 O\n0.952356 0.149690 0.891681 O\n0.852367 0.040475 0.610394 O\n0.443666 0.511062 0.884802 O\n",
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"volume": 1489.205330943683,
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"formula_full": "Li16 Mn16 P16 O64",
"formula_reduced": "LiMnPO4",
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{
"id": "mp-1097565",
"created_at": "2022-09-04T14:43:36.626436Z",
"structure_string": "Hf2 Re1 Ru1\n1.0\n-4.825134 5.600259 7.855819\n4.825134 -5.600259 7.855819\n4.825134 5.600259 -7.855819\nHf Re Ru\n2 1 1\ndirect\n0.000000 0.238325 0.238325 Hf\n0.000000 0.761675 0.761675 Hf\n0.000000 0.500000 0.500000 Re\n0.000000 0.000000 0.000000 Ru\n",
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{
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"formula_full": "Ba1 Eu1 Nb1 Sn1 O6",
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{
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{
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"structure_string": "Li1 Fe8 O14 F2\n1.0\n-4.746612 4.673586 -2.966962\n4.828591 4.737931 -2.992348\n-0.024748 -4.692956 -2.957921\nLi Fe O F\n1 8 14 2\ndirect\n0.140029 0.642027 0.783117 Li\n0.750179 0.235972 0.495961 Fe\n0.500141 0.993478 0.974209 Fe\n0.248255 0.252910 0.514609 Fe\n0.739729 0.764401 0.474271 Fe\n0.508952 0.476959 0.004767 Fe\n0.975962 0.003303 0.994216 Fe\n0.252565 0.755940 0.473462 Fe\n0.001005 0.482588 0.035261 Fe\n0.980442 0.172362 0.350735 O\n0.912454 0.226660 0.847322 O\n0.582759 0.254208 0.146839 O\n0.326329 0.017098 0.634929 O\n0.522401 0.329258 0.657116 O\n0.764534 0.572739 0.149971 O\n0.716548 0.905910 0.814203 O\n0.240973 0.414777 0.875850 O\n0.486186 0.661320 0.334043 O\n0.654967 0.973241 0.312832 O\n0.171705 0.495922 0.389282 O\n0.395953 0.740908 0.825767 O\n0.080822 0.762486 0.134707 O\n0.001366 0.836531 0.634573 O\n0.849070 0.516392 0.657531 F\n0.261488 0.086683 0.139188 F\n",
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{
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"structure_string": "Ba2 Y1 Mn2 Tl1 O7\n1.0\n3.919240 0.000000 0.000000\n0.000000 3.919240 0.000000\n0.000000 0.000000 13.398181\nBa Y Mn Tl O\n2 1 2 1 7\ndirect\n0.500000 0.500000 0.197751 Ba\n0.500000 0.500000 0.802249 Ba\n0.500000 0.500000 0.500000 Y\n0.000000 0.000000 0.359106 Mn\n0.000000 0.000000 0.640894 Mn\n0.000000 0.000000 0.000000 Tl\n0.000000 0.000000 0.207351 O\n0.000000 0.500000 0.394500 O\n0.500000 0.000000 0.394500 O\n0.500000 0.000000 0.605500 O\n0.500000 0.500000 0.000000 O\n0.000000 0.500000 0.605500 O\n0.000000 0.000000 0.792649 O\n",
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],
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"density": 6.372721488902306,
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"volume": 205.80198453551893,
"volume_molar": 9.533603996617217,
"formula_full": "Ba2 Y1 Mn2 Tl1 O7",
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{
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{
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{
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"structure_string": "Ce4 Pb2 S8\n1.0\n-4.355581 4.355581 4.365858\n4.355581 -4.355581 4.365858\n4.355581 4.355581 -4.365858\nCe Pb S\n4 2 8\ndirect\n0.875000 0.492736 0.117736 Ce\n0.375000 0.757264 0.882264 Ce\n0.242736 0.125000 0.617736 Ce\n0.507264 0.625000 0.382264 Ce\n0.750000 0.250000 0.500000 Pb\n0.000000 0.000000 0.000000 Pb\n0.611911 0.016991 0.747436 S\n0.766991 0.861911 0.247436 S\n0.983009 0.730445 0.594920 S\n0.269555 0.864475 0.252564 S\n0.138089 0.385525 0.905080 S\n0.135525 0.388089 0.405080 S\n0.480445 0.233009 0.094920 S\n0.614475 0.519555 0.752564 S\n",
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{
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"structure_string": "Mg1 Mn6 O4 F8\n1.0\n-5.297455 0.302812 -0.013033\n-0.346996 4.615741 -6.481401\n0.301114 -4.693051 -3.307643\nMg Mn O F\n1 6 4 8\ndirect\n0.028568 0.812979 0.367282 Mg\n0.524107 0.018047 0.490892 Mn\n0.562400 0.640998 0.248687 Mn\n0.459785 0.339266 0.800788 Mn\n0.818623 0.620207 0.802654 Mn\n0.016759 0.332553 0.296066 Mn\n0.028970 0.990580 0.932465 Mn\n0.834583 0.783573 0.037612 O\n0.733096 0.776586 0.540190 O\n0.708603 0.454120 0.027595 O\n0.304558 0.239998 0.534483 O\n0.742411 0.446584 0.549341 F\n0.866567 0.071615 0.305981 F\n0.707555 0.135751 0.802113 F\n0.216202 0.537391 0.813967 F\n0.321652 0.886125 0.202328 F\n0.197156 0.579725 0.329362 F\n0.219674 0.214492 0.023313 F\n0.222616 0.894408 0.655301 F\n",
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]
}