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{
"id": "mp-780490",
"created_at": "2022-09-04T14:47:56.485734Z",
"structure_string": "Li4 Cr4 P8 O32\n1.0\n5.182686 0.000000 0.000000\n0.000000 10.526597 0.000000\n0.000000 0.000000 11.085474\nLi Cr P O\n4 4 8 32\ndirect\n0.780641 0.734088 0.109767 Li\n0.219359 0.234088 0.390233 Li\n0.719359 0.265912 0.609767 Li\n0.280641 0.765912 0.890233 Li\n0.233708 0.402605 0.142938 Cr\n0.766292 0.902605 0.357062 Cr\n0.266292 0.597395 0.642938 Cr\n0.733708 0.097395 0.857062 Cr\n0.239543 0.092264 0.038419 P\n0.257170 0.859506 0.175290 P\n0.742830 0.359506 0.324710 P\n0.760457 0.592264 0.461581 P\n0.260457 0.907736 0.538419 P\n0.242830 0.140494 0.675290 P\n0.757170 0.640494 0.824710 P\n0.739543 0.407736 0.961581 P\n0.988073 0.052690 0.977608 O\n0.975772 0.458180 0.029722 O\n0.204684 0.796837 0.055756 O\n0.254970 0.230738 0.070878 O\n0.245163 0.014001 0.164159 O\n0.245901 0.535565 0.212636 O\n0.963580 0.324079 0.237596 O\n0.524730 0.826380 0.227067 O\n0.475270 0.326380 0.272933 O\n0.036420 0.824079 0.262404 O\n0.754099 0.035565 0.287364 O\n0.754837 0.514001 0.335841 O\n0.745030 0.730738 0.429122 O\n0.795316 0.296837 0.444244 O\n0.024228 0.958180 0.470278 O\n0.011927 0.552690 0.522392 O\n0.511927 0.947310 0.477608 O\n0.524228 0.541820 0.529722 O\n0.295316 0.203163 0.555756 O\n0.245030 0.769262 0.570878 O\n0.254837 0.985999 0.664159 O\n0.254099 0.464435 0.712636 O\n0.536420 0.675921 0.737596 O\n0.975270 0.173620 0.727067 O\n0.024730 0.673620 0.772933 O\n0.463580 0.175921 0.762404 O\n0.745901 0.964435 0.787364 O\n0.745163 0.485999 0.835841 O\n0.754970 0.269262 0.929122 O\n0.704684 0.703163 0.944244 O\n0.475772 0.041820 0.970278 O\n0.488073 0.447310 0.022392 O\n",
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"formula_full": "Li4 Cr4 P8 O32",
"formula_reduced": "LiCr(PO4)2",
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"updated_at": "2021-11-28T01:38:21.821000Z",
"spacegroup": 19
},
{
"id": "mp-1227220",
"created_at": "2022-09-04T14:44:22.188036Z",
"structure_string": "Ca2 La8 Si6 O26\n1.0\n4.867842 -8.431349 0.000000\n4.867842 8.431349 0.000000\n0.000000 0.000000 7.186519\nCa La Si O\n2 8 6 26\ndirect\n0.666667 0.333333 0.499228 Ca\n0.333333 0.666667 0.999228 Ca\n0.333333 0.666667 0.500300 La\n0.666667 0.333333 0.000300 La\n0.010654 0.243709 0.750478 La\n0.756291 0.766945 0.750478 La\n0.233055 0.989346 0.750478 La\n0.989346 0.756291 0.250478 La\n0.243709 0.233055 0.250478 La\n0.766945 0.010654 0.250478 La\n0.402895 0.372903 0.748678 Si\n0.627097 0.029992 0.748678 Si\n0.970008 0.597105 0.748678 Si\n0.597105 0.627097 0.248678 Si\n0.372903 0.970008 0.248678 Si\n0.029992 0.402895 0.248678 Si\n0.338648 0.252791 0.568202 O\n0.747209 0.085857 0.568202 O\n0.914143 0.661352 0.568202 O\n0.661352 0.747209 0.068202 O\n0.252791 0.914143 0.068202 O\n0.085857 0.338648 0.068202 O\n0.656476 0.745501 0.432462 O\n0.254499 0.910975 0.432462 O\n0.089025 0.343524 0.432462 O\n0.343524 0.254499 0.932462 O\n0.745501 0.089025 0.932462 O\n0.910975 0.656476 0.932462 O\n0.597589 0.469381 0.749530 O\n0.530619 0.128208 0.749530 O\n0.871792 0.402411 0.749530 O\n0.402411 0.530619 0.249530 O\n0.469381 0.871792 0.249530 O\n0.128208 0.597589 0.249530 O\n0.000000 0.000000 0.750736 O\n0.000000 0.000000 0.250736 O\n0.327739 0.490811 0.750570 O\n0.509189 0.836928 0.750570 O\n0.163072 0.672261 0.750570 O\n0.672261 0.509189 0.250570 O\n0.490811 0.163072 0.250570 O\n0.836928 0.327739 0.250570 O\n",
"nsites": 42,
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"elements": [
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"La",
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"O"
],
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"density": 4.999019103821489,
"density_atomic": 0.07119789875968474,
"volume": 589.9050496105676,
"volume_molar": 8.458312485213384,
"formula_full": "Ca2 La8 Si6 O26",
"formula_reduced": "CaLa4Si3O13",
"formula_anonymous": "AB3C4D13",
"energy": -361.19302526,
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},
{
"id": "mp-759040",
"created_at": "2022-09-04T14:45:41.672119Z",
"structure_string": "Li2 Mn4 P10 O30\n1.0\n13.185954 0.000000 0.000000\n0.000000 5.174124 0.000000\n0.000000 2.035302 8.502647\nLi Mn P O\n2 4 10 30\ndirect\n0.000000 0.500000 0.500000 Li\n0.500000 0.500000 0.500000 Li\n0.902634 0.869248 0.154915 Mn\n0.597366 0.869248 0.154915 Mn\n0.402634 0.130752 0.845085 Mn\n0.097366 0.130752 0.845085 Mn\n0.361466 0.971676 0.500406 P\n0.138534 0.971676 0.500406 P\n0.929620 0.656804 0.812621 P\n0.570380 0.656804 0.812621 P\n0.250000 0.559345 0.980654 P\n0.750000 0.440655 0.019346 P\n0.429620 0.343196 0.187379 P\n0.070380 0.343196 0.187379 P\n0.638534 0.028324 0.499594 P\n0.861466 0.028324 0.499594 P\n0.750000 0.953646 0.453589 O\n0.963748 0.833732 0.920086 O\n0.536252 0.833732 0.920086 O\n0.250000 0.833651 0.874672 O\n0.866082 0.825368 0.672769 O\n0.633918 0.825368 0.672769 O\n0.572544 0.919123 0.386839 O\n0.927456 0.919123 0.386839 O\n0.370939 0.693257 0.485574 O\n0.129061 0.693257 0.485574 O\n0.845042 0.452154 0.904131 O\n0.654958 0.452154 0.904131 O\n0.008539 0.489550 0.758308 O\n0.491461 0.489550 0.758308 O\n0.750000 0.680740 0.092045 O\n0.250000 0.319260 0.907955 O\n0.508539 0.510450 0.241692 O\n0.991461 0.510450 0.241692 O\n0.345042 0.547846 0.095869 O\n0.154958 0.547846 0.095869 O\n0.870939 0.306743 0.514426 O\n0.629061 0.306743 0.514426 O\n0.427456 0.080877 0.613161 O\n0.072544 0.080877 0.613161 O\n0.366082 0.174632 0.327231 O\n0.133918 0.174632 0.327231 O\n0.750000 0.166349 0.125328 O\n0.463748 0.166268 0.079914 O\n0.036252 0.166268 0.079914 O\n0.250000 0.046354 0.546411 O\n",
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"elements": [
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"Mn",
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],
"chemical_system": "Li-Mn-O-P",
"density": 2.9293574302671317,
"density_atomic": 0.07929673278447569,
"volume": 580.0995625510267,
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"formula_full": "Li2 Mn4 P10 O30",
"formula_reduced": "LiMn2(PO3)5",
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"energy": -361.18754957,
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},
{
"id": "mp-695928",
"created_at": "2022-09-04T14:44:12.981343Z",
"structure_string": "Co4 P4 H24 O24 F4\n1.0\n4.764381 0.046519 -0.814172\n-0.492467 11.207338 -1.185563\n0.060422 -0.060168 10.411947\nCo P H O F\n4 4 24 24 4\ndirect\n0.000000 0.500000 0.000000 Co\n0.500000 0.000000 0.500000 Co\n0.000000 0.000000 0.000000 Co\n0.500000 0.500000 0.500000 Co\n0.073224 0.419449 0.695263 P\n0.073618 0.919944 0.695791 P\n0.926383 0.080057 0.304209 P\n0.926775 0.580551 0.304737 P\n0.508852 0.385528 0.896785 H\n0.509459 0.885423 0.896995 H\n0.490540 0.114577 0.103005 H\n0.491148 0.614472 0.103215 H\n0.731133 0.281441 0.919538 H\n0.731930 0.781363 0.919433 H\n0.268070 0.218638 0.080567 H\n0.268866 0.718558 0.080462 H\n0.236180 0.408811 0.211172 H\n0.235809 0.908996 0.210779 H\n0.764191 0.091004 0.789221 H\n0.763820 0.591189 0.788828 H\n0.461443 0.399122 0.115171 H\n0.461324 0.899116 0.114943 H\n0.538676 0.100884 0.885057 H\n0.538557 0.600878 0.884829 H\n0.646469 0.266800 0.405180 H\n0.645119 0.767443 0.403896 H\n0.354882 0.232557 0.596104 H\n0.353531 0.733200 0.594820 H\n0.858815 0.370658 0.389635 H\n0.858356 0.870922 0.388083 H\n0.141644 0.129078 0.611917 H\n0.141185 0.629342 0.610365 H\n0.204644 0.444734 0.840814 O\n0.206254 0.944820 0.841163 O\n0.793746 0.055180 0.158837 O\n0.795356 0.555266 0.159186 O\n0.287044 0.388428 0.605585 O\n0.284979 0.889189 0.604801 O\n0.715021 0.110811 0.395199 O\n0.712956 0.611573 0.394415 O\n0.866347 0.015582 0.654259 O\n0.866905 0.515191 0.652679 O\n0.133095 0.484810 0.347321 O\n0.133653 0.984418 0.345741 O\n0.690387 0.364798 0.949841 O\n0.691070 0.864617 0.949941 O\n0.308930 0.135383 0.050059 O\n0.309613 0.635202 0.050159 O\n0.263089 0.381831 0.118847 O\n0.262992 0.881606 0.118459 O\n0.737008 0.118394 0.881541 O\n0.736911 0.618169 0.881153 O\n0.662316 0.353604 0.397553 O\n0.661850 0.854241 0.396223 O\n0.338150 0.145759 0.603778 O\n0.337684 0.646397 0.602448 O\n0.889051 0.298935 0.685826 F\n0.889602 0.799273 0.686453 F\n0.110399 0.200727 0.313547 F\n0.110949 0.701064 0.314173 F\n",
"nsites": 60,
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"elements": [
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"density": 2.5183525465284,
"density_atomic": 0.10784012784127942,
"volume": 556.3791623866473,
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"formula_full": "Co4 P4 H24 O24 F4",
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"energy": -361.18469448,
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"updated_at": "2021-11-28T01:36:26.307000Z",
"spacegroup": 2
},
{
"id": "mp-1197828",
"created_at": "2022-09-04T14:48:01.847320Z",
"structure_string": "Cs4 Mn2 H24 S4 O28\n1.0\n13.134248 0.000000 0.000000\n0.000000 6.478936 0.000000\n0.000000 2.759643 9.087856\nCs Mn H S O\n4 2 24 4 28\ndirect\n0.142637 0.646496 0.629769 Cs\n0.642637 0.353504 0.870231 Cs\n0.857363 0.353504 0.370231 Cs\n0.357363 0.646496 0.129769 Cs\n0.500000 0.000000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.396715 0.686475 0.715868 H\n0.896715 0.313525 0.784132 H\n0.603285 0.313525 0.284132 H\n0.103285 0.686475 0.215868 H\n0.367184 0.916907 0.741094 H\n0.867184 0.083093 0.758906 H\n0.632816 0.083093 0.258906 H\n0.132816 0.916907 0.241094 H\n0.400366 0.074623 0.224859 H\n0.900366 0.925377 0.275141 H\n0.599634 0.925377 0.775141 H\n0.099634 0.074623 0.724859 H\n0.314912 0.016138 0.348221 H\n0.814912 0.983862 0.151779 H\n0.685088 0.983862 0.651779 H\n0.185088 0.016138 0.848221 H\n0.562974 0.654071 0.410979 H\n0.062974 0.345929 0.089021 H\n0.437026 0.345929 0.589021 H\n0.937026 0.654071 0.910979 H\n0.644753 0.679549 0.526100 H\n0.144753 0.320451 0.973900 H\n0.355247 0.320451 0.473900 H\n0.855247 0.679549 0.026100 H\n0.353824 0.261024 0.897152 S\n0.853824 0.738976 0.602848 S\n0.646176 0.738976 0.102848 S\n0.146176 0.261024 0.397152 S\n0.264341 0.391610 0.917904 O\n0.764341 0.608390 0.582096 O\n0.735659 0.608390 0.082096 O\n0.235659 0.391610 0.417904 O\n0.417797 0.201273 0.032257 O\n0.917797 0.798727 0.467743 O\n0.582203 0.798727 0.967743 O\n0.082203 0.201273 0.532257 O\n0.415916 0.394920 0.770790 O\n0.915916 0.605080 0.729210 O\n0.584084 0.605080 0.229210 O\n0.084084 0.394920 0.270790 O\n0.316729 0.060915 0.862692 O\n0.816729 0.939085 0.637308 O\n0.683271 0.939085 0.137308 O\n0.183271 0.060915 0.362692 O\n0.384859 0.842506 0.666742 O\n0.884859 0.157494 0.833258 O\n0.615141 0.157494 0.333258 O\n0.115141 0.842506 0.166742 O\n0.387145 0.987344 0.327946 O\n0.887145 0.012656 0.172054 O\n0.612855 0.012656 0.672054 O\n0.112855 0.987344 0.827946 O\n0.570163 0.692537 0.503769 O\n0.070163 0.307463 0.996231 O\n0.429837 0.307463 0.496231 O\n0.929837 0.692537 0.003769 O\n",
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"elements": [
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"Mn",
"H",
"S",
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],
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"density": 2.6667140922445887,
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"volume": 773.3397597776465,
"volume_molar": 7.511549820460602,
"formula_full": "Cs4 Mn2 H24 S4 O28",
"formula_reduced": "Cs2MnH12(SO7)2",
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"energy": -361.15616073,
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},
{
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"structure_string": "Rb4 Sc4 P8 O32\n1.0\n9.167104 0.000000 0.000000\n0.000000 5.401200 0.000000\n0.000000 0.927006 15.366151\nRb Sc P O\n4 4 8 32\ndirect\n0.018531 0.734895 0.612085 Rb\n0.518531 0.265105 0.887915 Rb\n0.981469 0.265105 0.387915 Rb\n0.481469 0.734895 0.112085 Rb\n0.542195 0.739302 0.652959 Sc\n0.042195 0.260698 0.847041 Sc\n0.457805 0.260698 0.347041 Sc\n0.957805 0.739302 0.152959 Sc\n0.336348 0.266119 0.565584 P\n0.836348 0.733881 0.934416 P\n0.663652 0.733881 0.434416 P\n0.163652 0.266119 0.065584 P\n0.263446 0.778443 0.815830 P\n0.763446 0.221557 0.684170 P\n0.736554 0.221557 0.184170 P\n0.236554 0.778443 0.315830 P\n0.435024 0.059390 0.605723 O\n0.935024 0.940610 0.894277 O\n0.564976 0.940610 0.394277 O\n0.064976 0.059390 0.105723 O\n0.342158 0.265545 0.465165 O\n0.842158 0.734455 0.034835 O\n0.657842 0.734455 0.534835 O\n0.157842 0.265545 0.965165 O\n0.385314 0.523545 0.593105 O\n0.885314 0.476455 0.906895 O\n0.614686 0.476455 0.406895 O\n0.114686 0.523545 0.093105 O\n0.676602 0.779576 0.906846 O\n0.176602 0.220424 0.593154 O\n0.323398 0.220424 0.093154 O\n0.823398 0.779576 0.406846 O\n0.400753 0.728167 0.760427 O\n0.900753 0.271833 0.739573 O\n0.599247 0.271833 0.239573 O\n0.099247 0.728167 0.260427 O\n0.147488 0.582316 0.797605 O\n0.647488 0.417684 0.702395 O\n0.852512 0.417684 0.202395 O\n0.352512 0.582316 0.297605 O\n0.203772 0.041580 0.794212 O\n0.703772 0.958420 0.705788 O\n0.796228 0.958420 0.205788 O\n0.296228 0.041580 0.294212 O\n0.326027 0.756496 0.909588 O\n0.826027 0.243504 0.590412 O\n0.673973 0.243504 0.090412 O\n0.173973 0.756496 0.409588 O\n",
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"elements": [
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"formula_full": "Rb4 Sc4 P8 O32",
"formula_reduced": "RbSc(PO4)2",
"formula_anonymous": "ABC2D8",
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"updated_at": "2021-11-28T01:35:17.219000Z",
"spacegroup": 14
},
{
"id": "mp-558294",
"created_at": "2022-09-04T14:45:18.797427Z",
"structure_string": "Li18 Ta6 O24\n1.0\n6.057721 0.000000 0.000000\n0.000000 6.080177 0.000000\n0.000000 3.012387 12.601157\nLi Ta O\n18 6 24\ndirect\n0.122154 0.827349 0.090800 Li\n0.624105 0.128602 0.417045 Li\n0.877846 0.172651 0.909200 Li\n0.625143 0.674361 0.423573 Li\n0.122154 0.172651 0.409200 Li\n0.611543 0.000000 0.750000 Li\n0.375895 0.871398 0.582955 Li\n0.624105 0.871398 0.082955 Li\n0.625143 0.325639 0.076427 Li\n0.164248 0.000000 0.750000 Li\n0.374857 0.325639 0.576427 Li\n0.374857 0.674361 0.923573 Li\n0.388457 0.000000 0.250000 Li\n0.375895 0.128602 0.917045 Li\n0.877846 0.827349 0.590800 Li\n0.877609 0.500000 0.250000 Li\n0.835752 0.000000 0.250000 Li\n0.122391 0.500000 0.750000 Li\n0.877309 0.302116 0.583492 Ta\n0.407143 0.500000 0.250000 Ta\n0.122691 0.697884 0.416508 Ta\n0.122691 0.302116 0.083492 Ta\n0.592857 0.500000 0.750000 Ta\n0.877309 0.697884 0.916508 Ta\n0.640105 0.097951 0.579143 O\n0.357621 0.434798 0.407415 O\n0.886946 0.093585 0.088238 O\n0.642379 0.565202 0.592585 O\n0.137441 0.271799 0.240901 O\n0.887104 0.428955 0.426080 O\n0.359895 0.097951 0.079143 O\n0.357621 0.565202 0.092585 O\n0.640105 0.902049 0.920857 O\n0.359895 0.902049 0.420857 O\n0.611598 0.260641 0.254923 O\n0.388402 0.260641 0.754923 O\n0.112896 0.428955 0.926080 O\n0.137441 0.728201 0.259099 O\n0.611598 0.739359 0.245077 O\n0.113054 0.906415 0.911762 O\n0.862559 0.271799 0.740901 O\n0.887104 0.571045 0.073920 O\n0.642379 0.434798 0.907415 O\n0.113054 0.093585 0.588238 O\n0.112896 0.571045 0.573920 O\n0.886946 0.906415 0.411762 O\n0.388402 0.739359 0.745077 O\n0.862559 0.728201 0.759099 O\n",
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"elements": [
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"O"
],
"chemical_system": "Li-O-Ta",
"density": 5.7051610490074465,
"density_atomic": 0.10342018860164377,
"volume": 464.1260149397666,
"volume_molar": 5.822983734052371,
"formula_full": "Li18 Ta6 O24",
"formula_reduced": "Li3TaO4",
"formula_anonymous": "AB3C4",
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"updated_at": "2021-11-28T01:36:59.029000Z",
"spacegroup": 13
}
]
}