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{
"id": "mp-706337",
"created_at": "2022-09-04T14:41:06.805915Z",
"structure_string": "K16 Ti8 Cr8 P24 O96\n1.0\n9.940574 0.000000 0.000000\n-0.010294 9.943159 0.000000\n-0.011590 -0.004617 19.886719\nK Ti Cr P O\n16 8 8 24 96\ndirect\n0.957997 0.455646 0.479058 K\n0.958259 0.457387 0.977976 K\n0.820589 0.180896 0.158691 K\n0.816946 0.183370 0.658181 K\n0.680175 0.817512 0.409583 K\n0.684192 0.816979 0.908807 K\n0.541735 0.542858 0.229064 K\n0.543474 0.543995 0.727697 K\n0.455855 0.042783 0.020845 K\n0.455782 0.042893 0.521963 K\n0.315978 0.318267 0.341739 K\n0.316158 0.316621 0.841507 K\n0.179918 0.681184 0.090934 K\n0.184362 0.683212 0.590732 K\n0.043302 0.958734 0.271656 K\n0.043850 0.956260 0.771779 K\n0.892626 0.607543 0.304623 Ti\n0.834953 0.835104 0.581795 Ti\n0.664179 0.163466 0.332937 Ti\n0.663914 0.163091 0.830937 Ti\n0.608311 0.391252 0.053607 Ti\n0.388384 0.892542 0.196247 Ti\n0.332965 0.664440 0.917950 Ti\n0.164350 0.336625 0.667159 Ti\n0.895523 0.605713 0.802620 Cr\n0.838601 0.837119 0.081178 Cr\n0.604779 0.395023 0.552887 Cr\n0.394861 0.894362 0.697019 Cr\n0.337508 0.662862 0.419148 Cr\n0.162331 0.337029 0.168121 Cr\n0.105572 0.105568 0.447707 Cr\n0.105836 0.104770 0.947290 Cr\n0.978513 0.290973 0.311721 P\n0.978062 0.293178 0.812440 P\n0.878074 0.524538 0.146212 P\n0.874763 0.522335 0.646650 P\n0.793306 0.125274 0.489201 P\n0.794645 0.122482 0.988598 P\n0.707158 0.876939 0.237255 P\n0.706643 0.874439 0.738733 P\n0.622454 0.477846 0.397287 P\n0.624107 0.477593 0.895623 P\n0.525360 0.707628 0.061490 P\n0.520889 0.707035 0.562071 P\n0.474614 0.207380 0.188632 P\n0.477436 0.206739 0.687315 P\n0.375698 0.975030 0.354740 P\n0.374861 0.977503 0.853248 P\n0.290813 0.375720 0.012373 P\n0.293103 0.375977 0.510414 P\n0.207661 0.621301 0.262583 P\n0.206885 0.625145 0.760871 P\n0.124993 0.022100 0.603395 P\n0.122150 0.024733 0.102809 P\n0.025619 0.794369 0.438359 P\n0.020698 0.793105 0.937864 P\n0.991715 0.946382 0.116516 O\n0.987874 0.948126 0.613953 O\n0.983338 0.441946 0.334312 O\n0.986865 0.440131 0.836341 O\n0.952399 0.702174 0.385330 O\n0.952667 0.701605 0.886509 O\n0.949481 0.768112 0.005285 O\n0.945712 0.770700 0.504861 O\n0.940149 0.172713 0.493495 O\n0.939954 0.173503 0.993556 O\n0.900029 0.670518 0.126472 O\n0.897969 0.671677 0.625587 O\n0.829726 0.515253 0.220926 O\n0.827457 0.513261 0.720150 O\n0.827914 0.251222 0.301659 O\n0.828143 0.251098 0.801312 O\n0.796885 0.770962 0.273784 O\n0.798624 0.774574 0.774059 O\n0.768785 0.453154 0.101704 O\n0.774583 0.451867 0.600664 O\n0.767171 0.991011 0.026180 O\n0.771399 0.988109 0.525598 O\n0.751024 0.102532 0.414236 O\n0.750315 0.103522 0.914360 O\n0.747735 0.901060 0.164742 O\n0.748901 0.898153 0.664281 O\n0.729166 0.009895 0.277099 O\n0.728170 0.011816 0.775923 O\n0.730097 0.546176 0.350932 O\n0.726426 0.547935 0.851309 O\n0.702149 0.230112 0.023059 O\n0.701337 0.225830 0.523845 O\n0.670615 0.747569 0.049496 O\n0.672065 0.748983 0.551846 O\n0.673799 0.487228 0.469857 O\n0.668986 0.483948 0.970907 O\n0.603569 0.328718 0.375215 O\n0.602070 0.328283 0.875827 O\n0.558295 0.829922 0.242372 O\n0.559734 0.827547 0.743650 O\n0.554643 0.229044 0.254873 O\n0.551934 0.228155 0.756018 O\n0.547511 0.297024 0.135451 O\n0.548319 0.298658 0.637419 O\n0.515115 0.558439 0.084972 O\n0.513553 0.559870 0.586415 O\n0.511238 0.053979 0.363413 O\n0.512005 0.051766 0.864209 O\n0.488518 0.552272 0.886025 O\n0.490976 0.551842 0.383358 O\n0.485434 0.058576 0.164909 O\n0.487245 0.059893 0.663803 O\n0.452738 0.796859 0.114733 O\n0.452682 0.798248 0.613509 O\n0.450042 0.731826 0.494651 O\n0.445878 0.729166 0.995125 O\n0.442273 0.331304 0.008082 O\n0.440330 0.327359 0.506677 O\n0.397896 0.828351 0.874648 O\n0.402031 0.829298 0.373220 O\n0.331535 0.984278 0.278877 O\n0.327577 0.986757 0.779889 O\n0.329709 0.247714 0.200539 O\n0.328532 0.248897 0.699142 O\n0.296566 0.730549 0.226625 O\n0.298736 0.725661 0.726126 O\n0.274836 0.047988 0.899395 O\n0.273680 0.048748 0.398257 O\n0.268308 0.510423 0.474664 O\n0.272667 0.511029 0.973303 O\n0.253388 0.401899 0.085407 O\n0.251182 0.396330 0.585973 O\n0.247350 0.599961 0.335268 O\n0.248893 0.602275 0.835774 O\n0.231837 0.491712 0.222865 O\n0.228508 0.487977 0.724309 O\n0.230917 0.953476 0.148786 O\n0.225575 0.952142 0.649291 O\n0.201581 0.272965 0.476312 O\n0.203286 0.273663 0.975565 O\n0.169953 0.752272 0.450570 O\n0.171738 0.751070 0.948186 O\n0.173955 0.011680 0.030044 O\n0.172342 0.013129 0.529965 O\n0.099610 0.170022 0.123931 O\n0.102151 0.171584 0.624516 O\n0.058143 0.669801 0.257732 O\n0.060026 0.672581 0.756451 O\n0.051134 0.268975 0.244846 O\n0.051416 0.271509 0.744035 O\n0.047081 0.202880 0.363819 O\n0.047824 0.201415 0.862911 O\n0.011459 0.940013 0.413145 O\n0.013350 0.940221 0.913697 O\n0.007959 0.446194 0.133891 O\n0.011774 0.448487 0.635859 O\n",
"nsites": 152,
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"elements": [
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"P",
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],
"chemical_system": "Cr-K-O-P-Ti",
"density": 3.128934716724535,
"density_atomic": 0.07732939348105422,
"volume": 1965.6173824412597,
"volume_molar": 7.787647735107908,
"formula_full": "K16 Ti8 Cr8 P24 O96",
"formula_reduced": "K2TiCr(PO4)3",
"formula_anonymous": "ABC2D3E12",
"energy": -1193.93728357,
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"updated_at": "2021-11-28T01:35:14.888000Z",
"spacegroup": 1
},
{
"id": "mp-1520134",
"created_at": "2022-09-04T14:41:06.844703Z",
"structure_string": "Pr1 Mg1 Ni4 O12\n1.0\n0.000000 -3.547591 -3.731496\n0.000000 -3.547591 3.731496\n-7.717801 0.000000 0.000000\nPr Mg Ni O\n1 1 4 12\ndirect\n0.033706 0.966294 0.500000 Pr\n0.482657 0.517343 0.000000 Mg\n0.502343 0.003430 0.237572 Ni\n0.502343 0.003430 0.762428 Ni\n0.996570 0.497657 0.762428 Ni\n0.996570 0.497657 0.237572 Ni\n0.184052 0.184985 0.237433 O\n0.815015 0.815948 0.237433 O\n0.815015 0.815948 0.762567 O\n0.184052 0.184985 0.762567 O\n0.306817 0.693183 0.305809 O\n0.679608 0.320392 0.175066 O\n0.679608 0.320392 0.824934 O\n0.306817 0.693183 0.694191 O\n0.449411 0.902161 0.000000 O\n0.548559 0.061683 0.500000 O\n0.097839 0.550589 0.000000 O\n0.938317 0.451441 0.500000 O\n",
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"density_atomic": 0.08809117610370851,
"volume": 204.3337459680281,
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"formula_full": "Pr1 Mg1 Ni4 O12",
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{
"id": "mp-1213132",
"created_at": "2022-09-04T14:41:06.547788Z",
"structure_string": "Er4 Mg4 B20 O40\n1.0\n7.642183 0.000000 0.000000\n0.000000 8.610078 0.000000\n0.000000 7.998158 9.320281\nEr Mg B O\n4 4 20 40\ndirect\n0.193319 0.946376 0.241749 Er\n0.806681 0.053624 0.758251 Er\n0.693319 0.053624 0.258251 Er\n0.306681 0.946376 0.741749 Er\n0.908636 0.528806 0.371439 Mg\n0.091364 0.471194 0.628561 Mg\n0.408636 0.471194 0.128561 Mg\n0.591364 0.528806 0.871439 Mg\n0.826303 0.912562 0.103904 B\n0.173697 0.087438 0.896096 B\n0.326303 0.087438 0.396096 B\n0.673697 0.912562 0.603904 B\n0.575283 0.659843 0.258747 B\n0.424717 0.340157 0.741253 B\n0.075283 0.340157 0.241253 B\n0.924717 0.659843 0.758747 B\n0.811357 0.476456 0.088682 B\n0.188643 0.523544 0.911318 B\n0.311357 0.523544 0.411318 B\n0.688643 0.476456 0.588682 B\n0.467945 0.721788 0.555832 B\n0.532055 0.278212 0.444168 B\n0.967945 0.278212 0.944168 B\n0.032055 0.721788 0.055832 B\n0.597464 0.844793 0.994392 B\n0.402536 0.155207 0.005608 B\n0.097464 0.155207 0.505608 B\n0.902536 0.844793 0.494392 B\n0.913175 0.310104 0.193472 O\n0.086825 0.689896 0.806528 O\n0.413175 0.689896 0.306528 O\n0.586825 0.310104 0.693472 O\n0.872339 0.672551 0.010780 O\n0.127661 0.327449 0.989220 O\n0.372339 0.327449 0.489220 O\n0.627661 0.672551 0.510780 O\n0.389443 0.905619 0.418901 O\n0.610557 0.094381 0.581099 O\n0.889443 0.094381 0.081099 O\n0.110557 0.905619 0.918901 O\n0.709329 0.805599 0.231022 O\n0.290671 0.194401 0.768978 O\n0.209329 0.194401 0.268978 O\n0.790671 0.805599 0.731022 O\n0.649720 0.421246 0.075070 O\n0.350280 0.578754 0.924930 O\n0.149720 0.578754 0.424930 O\n0.850280 0.421246 0.575070 O\n0.771262 0.972172 0.478371 O\n0.228738 0.027828 0.521629 O\n0.271262 0.027828 0.021629 O\n0.728738 0.972172 0.978371 O\n0.650029 0.454089 0.365196 O\n0.349971 0.545911 0.634804 O\n0.150029 0.545911 0.134804 O\n0.849971 0.454089 0.865196 O\n0.528469 0.689860 0.127084 O\n0.471531 0.310140 0.872916 O\n0.028469 0.310140 0.372916 O\n0.971531 0.689860 0.627084 O\n0.951844 0.882846 0.373200 O\n0.048156 0.117154 0.626800 O\n0.451844 0.117154 0.126800 O\n0.548156 0.882846 0.873200 O\n0.971938 0.766661 0.148788 O\n0.028062 0.233339 0.851212 O\n0.471938 0.233339 0.351212 O\n0.528062 0.766661 0.648788 O\n",
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],
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"formula_full": "Er4 Mg4 B20 O40",
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"energy": -567.16523977,
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"spacegroup": 14
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{
"id": "mp-1350370",
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"structure_string": "Ca6 Si8 Sn4 O28\n1.0\n3.873670 9.060496 0.000000\n-3.873670 9.060496 0.000000\n0.000000 6.295916 8.672236\nCa Si Sn O\n6 8 4 28\ndirect\n0.240743 0.173236 0.537301 Ca\n0.826764 0.759257 0.962699 Ca\n0.173236 0.240743 0.037301 Ca\n0.684588 0.315412 0.250000 Ca\n0.759257 0.826764 0.462699 Ca\n0.315412 0.684588 0.750000 Ca\n0.081768 0.538033 0.667860 Si\n0.538033 0.081768 0.167860 Si\n0.255680 0.493346 0.142251 Si\n0.493346 0.255680 0.642251 Si\n0.461967 0.918232 0.832140 Si\n0.744320 0.506654 0.857749 Si\n0.506654 0.744320 0.357749 Si\n0.918232 0.461967 0.332140 Si\n0.230581 0.769419 0.250000 Sn\n0.769419 0.230581 0.750000 Sn\n0.000000 0.000000 0.000000 Sn\n0.000000 0.000000 0.500000 Sn\n0.308902 0.852893 0.489991 O\n0.935288 0.929528 0.726492 O\n0.584166 0.537323 0.823947 O\n0.929528 0.935288 0.226492 O\n0.966571 0.256752 0.471458 O\n0.487643 0.081797 0.812458 O\n0.537323 0.584166 0.323947 O\n0.743248 0.033429 0.028542 O\n0.512357 0.918203 0.187542 O\n0.703528 0.646932 0.404798 O\n0.064712 0.070472 0.273508 O\n0.033429 0.743248 0.528542 O\n0.918203 0.512357 0.687542 O\n0.852893 0.308902 0.989991 O\n0.646932 0.703528 0.904798 O\n0.256752 0.966571 0.971458 O\n0.480435 0.933843 0.666713 O\n0.296472 0.353068 0.595202 O\n0.066157 0.519565 0.833287 O\n0.353068 0.296472 0.095202 O\n0.081797 0.487643 0.312458 O\n0.070472 0.064712 0.773508 O\n0.933843 0.480435 0.166713 O\n0.415834 0.462677 0.176053 O\n0.519565 0.066157 0.333287 O\n0.462677 0.415834 0.676053 O\n0.147107 0.691098 0.010009 O\n0.691098 0.147107 0.510009 O\n",
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"Sn",
"O"
],
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"formula_full": "Ca6 Si8 Sn4 O28",
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{
"id": "mp-1183651",
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"structure_string": "Cd3 Te1\n1.0\n-2.262634 2.262634 5.114128\n2.262634 -2.262634 5.114128\n2.262634 2.262634 -5.114128\nCd Te\n3 1\ndirect\n0.750000 0.250000 0.500000 Cd\n0.250000 0.750000 0.500000 Cd\n0.500000 0.500000 0.000000 Cd\n0.000000 0.000000 0.000000 Te\n",
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"formula_full": "Cd3 Te1",
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{
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"created_at": "2022-09-04T14:41:06.575310Z",
"structure_string": "Pm4 Se8\n1.0\n4.175208 0.000000 0.000000\n0.000000 8.384373 0.000000\n0.000000 0.026981 8.517698\nPm Se\n4 8\ndirect\n0.277128 0.626431 0.725798 Pm\n0.722872 0.373569 0.274202 Pm\n0.222872 0.126431 0.725798 Pm\n0.777128 0.873569 0.274202 Pm\n0.188914 0.380864 0.001944 Se\n0.756286 0.874758 0.631319 Se\n0.243714 0.125242 0.368681 Se\n0.256286 0.625242 0.368681 Se\n0.688914 0.119136 0.998056 Se\n0.743714 0.374758 0.631319 Se\n0.811086 0.619136 0.998056 Se\n0.311086 0.880864 0.001944 Se\n",
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{
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{
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{
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"structure_string": "Yb2 Cu1 Ge4 O12\n1.0\n-4.874799 0.000000 0.000000\n1.766285 7.146280 0.000000\n-0.425927 -3.202255 -7.316343\nYb Cu Ge O\n2 1 4 12\ndirect\n0.936247 0.760445 0.543868 Yb\n0.063753 0.239555 0.456132 Yb\n0.000000 0.000000 0.000000 Cu\n0.469551 0.826465 0.221899 Ge\n0.530449 0.173535 0.778101 Ge\n0.411612 0.621080 0.801262 Ge\n0.588388 0.378920 0.198738 Ge\n0.259367 0.944221 0.398302 O\n0.740633 0.055779 0.601698 O\n0.234339 0.592927 0.608535 O\n0.765661 0.407073 0.391465 O\n0.601234 0.647932 0.272673 O\n0.398766 0.352068 0.727327 O\n0.250814 0.703935 0.016156 O\n0.242637 0.222480 0.178461 O\n0.757363 0.777520 0.821539 O\n0.224348 0.999730 0.804012 O\n0.775652 0.000270 0.195988 O\n0.749186 0.296065 0.983844 O\n",
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{
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"structure_string": "Rb4 Se2 O8\n1.0\n5.485199 3.312929 0.000000\n-5.485199 3.312929 0.000000\n0.000000 0.038910 8.279995\nRb Se O\n4 2 8\ndirect\n0.985632 0.986852 0.494424 Rb\n0.986852 0.985632 0.994425 Rb\n0.290414 0.638565 0.248460 Rb\n0.638565 0.290414 0.748460 Rb\n0.345752 0.668981 0.744141 Se\n0.668981 0.345752 0.244141 Se\n0.190506 0.372940 0.730674 O\n0.634987 0.740246 0.752831 O\n0.272971 0.768360 0.909781 O\n0.302823 0.800962 0.582229 O\n0.800962 0.302823 0.082229 O\n0.768360 0.272971 0.409781 O\n0.372940 0.190506 0.230674 O\n0.740246 0.634987 0.252831 O\n",
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{
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"structure_string": "Li9 Cr3 P6 O24\n1.0\n4.394259 -7.611080 0.000000\n4.394259 7.611080 0.000000\n0.000000 0.000000 6.751123\nLi Cr P O\n9 3 6 24\ndirect\n0.372778 0.069813 0.232933 Li\n0.930187 0.302965 0.232933 Li\n0.000000 0.000000 0.000000 Li\n0.333333 0.666667 0.977021 Li\n0.302965 0.372778 0.767067 Li\n0.697035 0.627222 0.232933 Li\n0.666667 0.333333 0.022979 Li\n0.069813 0.697035 0.767067 Li\n0.627222 0.930187 0.767067 Li\n0.000000 0.000000 0.500000 Cr\n0.333333 0.666667 0.548772 Cr\n0.666667 0.333333 0.451228 Cr\n0.025418 0.681305 0.254176 P\n0.318695 0.344112 0.254176 P\n0.655888 0.974582 0.254176 P\n0.344112 0.025418 0.745824 P\n0.681305 0.655888 0.745824 P\n0.974582 0.318695 0.745824 P\n0.143954 0.950495 0.703144 O\n0.115089 0.716699 0.053664 O\n0.156013 0.706735 0.420871 O\n0.372321 0.862016 0.741145 O\n0.137984 0.510305 0.741145 O\n0.049505 0.193458 0.703144 O\n0.550722 0.843987 0.420871 O\n0.293265 0.449278 0.420871 O\n0.193458 0.143954 0.296856 O\n0.283301 0.398390 0.053664 O\n0.601610 0.884911 0.053664 O\n0.489695 0.627679 0.741145 O\n0.510305 0.372321 0.258855 O\n0.398390 0.115089 0.946336 O\n0.716699 0.601610 0.946336 O\n0.806542 0.856046 0.703144 O\n0.706735 0.550722 0.579129 O\n0.449278 0.156013 0.579129 O\n0.950495 0.806542 0.296856 O\n0.862016 0.489695 0.258855 O\n0.627679 0.137984 0.258855 O\n0.843987 0.293265 0.579129 O\n0.884911 0.283301 0.946336 O\n0.856046 0.049505 0.296856 O\n",
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