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{
"id": "mp-1213605",
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"structure_string": "Fe8 P8 O48\n1.0\n9.602573 0.000000 0.000000\n0.000000 9.603276 0.000000\n0.000000 0.000000 10.622377\nFe P O\n8 8 48\ndirect\n0.801126 0.584635 0.114260 Fe\n0.198874 0.415365 0.885740 Fe\n0.198874 0.915365 0.614260 Fe\n0.301126 0.415365 0.385740 Fe\n0.801126 0.084635 0.385740 Fe\n0.698874 0.584635 0.614260 Fe\n0.698874 0.084635 0.885740 Fe\n0.301126 0.915365 0.114260 Fe\n0.658492 0.910518 0.146057 P\n0.341508 0.089482 0.853943 P\n0.341508 0.589482 0.646057 P\n0.158492 0.089482 0.353943 P\n0.658492 0.410518 0.353943 P\n0.841508 0.910518 0.646057 P\n0.841508 0.410518 0.853943 P\n0.158492 0.589482 0.146057 P\n0.998073 0.590273 0.134790 O\n0.001927 0.409727 0.865210 O\n0.001927 0.909727 0.634790 O\n0.498073 0.409727 0.365210 O\n0.998073 0.090273 0.365210 O\n0.501927 0.590273 0.634790 O\n0.501927 0.090273 0.865210 O\n0.498073 0.909727 0.134790 O\n0.715487 0.762738 0.120109 O\n0.284513 0.237262 0.879891 O\n0.284513 0.737262 0.620109 O\n0.215487 0.237262 0.379891 O\n0.715487 0.262738 0.379891 O\n0.784513 0.762738 0.620109 O\n0.784513 0.262738 0.879891 O\n0.215487 0.737262 0.120109 O\n0.719842 0.515567 0.449707 O\n0.280158 0.484433 0.550293 O\n0.280158 0.984433 0.949707 O\n0.219842 0.484433 0.050293 O\n0.719842 0.015567 0.050293 O\n0.780158 0.515567 0.949707 O\n0.780158 0.015567 0.550293 O\n0.219842 0.984433 0.449707 O\n0.969974 0.889654 0.165869 O\n0.030026 0.110346 0.834131 O\n0.030026 0.610346 0.665869 O\n0.469974 0.110346 0.334131 O\n0.969974 0.389654 0.334131 O\n0.530026 0.889654 0.665869 O\n0.530026 0.389654 0.834131 O\n0.469974 0.610346 0.165869 O\n0.964380 0.829904 0.268354 O\n0.035620 0.170096 0.731646 O\n0.035620 0.670096 0.768354 O\n0.464380 0.170096 0.231646 O\n0.964380 0.329904 0.231646 O\n0.535620 0.829904 0.768354 O\n0.535620 0.329904 0.731646 O\n0.464380 0.670096 0.268354 O\n0.703372 0.958085 0.279421 O\n0.296628 0.041915 0.720579 O\n0.296628 0.541915 0.779421 O\n0.203372 0.041915 0.220579 O\n0.703372 0.458085 0.220579 O\n0.796628 0.958085 0.779421 O\n0.796628 0.458085 0.720579 O\n0.203372 0.541915 0.279421 O\n",
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"formula_full": "Fe8 P8 O48",
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"updated_at": "2021-11-28T01:34:55.500000Z",
"spacegroup": 61
},
{
"id": "mp-818711",
"created_at": "2022-09-04T14:40:08.966907Z",
"structure_string": "W8 Cl16 O28\n1.0\n5.663867 -11.980539 0.000000\n5.663867 11.980539 0.000000\n0.000000 0.000000 12.162569\nW Cl O\n8 16 28\ndirect\n0.564918 0.405754 0.657760 W\n0.094246 0.935082 0.157760 W\n0.905754 0.064918 0.157760 W\n0.435082 0.594246 0.657760 W\n0.935082 0.094246 0.842240 W\n0.405754 0.564918 0.342240 W\n0.594246 0.435082 0.342240 W\n0.064918 0.905754 0.842240 W\n0.722076 0.368581 0.652800 Cl\n0.131419 0.777924 0.152800 Cl\n0.868581 0.222076 0.152800 Cl\n0.277924 0.631419 0.652800 Cl\n0.777924 0.131419 0.847200 Cl\n0.368581 0.722076 0.347200 Cl\n0.631419 0.277924 0.347200 Cl\n0.222076 0.868581 0.847200 Cl\n0.616668 0.455406 0.847011 Cl\n0.044594 0.883332 0.347011 Cl\n0.955406 0.116668 0.347011 Cl\n0.383332 0.544594 0.847011 Cl\n0.883332 0.044594 0.652989 Cl\n0.455406 0.616668 0.152989 Cl\n0.544594 0.383332 0.152989 Cl\n0.116668 0.955406 0.652989 Cl\n0.427707 0.242942 0.670067 O\n0.257058 0.072293 0.170067 O\n0.742942 0.927707 0.170067 O\n0.572293 0.757058 0.670067 O\n0.072293 0.257058 0.829933 O\n0.242942 0.427707 0.329933 O\n0.757058 0.572293 0.329933 O\n0.927707 0.742942 0.829933 O\n0.768378 0.575586 0.660928 O\n0.924414 0.731622 0.160928 O\n0.075586 0.268378 0.160928 O\n0.231622 0.424414 0.660928 O\n0.731622 0.924414 0.839072 O\n0.575586 0.768378 0.339072 O\n0.424414 0.231622 0.339072 O\n0.268378 0.075586 0.839072 O\n0.500000 0.500000 0.660235 O\n0.000000 0.000000 0.160235 O\n0.000000 0.000000 0.839765 O\n0.500000 0.500000 0.339765 O\n0.578479 0.421521 0.500000 O\n0.078479 0.921521 0.000000 O\n0.921521 0.078479 0.000000 O\n0.421521 0.578479 0.500000 O\n0.215177 0.215177 0.500000 O\n0.284823 0.284823 0.000000 O\n0.715177 0.715177 0.000000 O\n0.784823 0.784823 0.500000 O\n",
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"Cl",
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],
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"formula_full": "W8 Cl16 O28",
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{
"id": "mp-1177562",
"created_at": "2022-09-04T14:46:38.546815Z",
"structure_string": "Li12 Mn4 V4 P12 O48\n1.0\n8.774105 0.000000 0.000000\n4.230083 7.690941 0.000000\n4.002798 2.367045 13.704845\nLi Mn V P O\n12 4 4 12 48\ndirect\n0.986134 0.857557 0.888307 Li\n0.002213 0.498821 0.001365 Li\n0.892597 0.765228 0.361262 Li\n0.746054 0.252376 0.751713 Li\n0.513399 0.643457 0.613570 Li\n0.607710 0.735471 0.137968 Li\n0.394891 0.264633 0.862943 Li\n0.483671 0.357811 0.388340 Li\n0.247630 0.751794 0.251168 Li\n0.497057 0.002130 0.498605 Li\n0.106579 0.236095 0.636345 Li\n0.015726 0.144669 0.112902 Li\n0.928431 0.424365 0.215368 Mn\n0.675259 0.176248 0.965289 Mn\n0.570982 0.077922 0.284891 Mn\n0.170738 0.678916 0.465331 Mn\n0.824322 0.318720 0.537207 V\n0.430808 0.923613 0.713088 V\n0.328187 0.816132 0.037208 V\n0.068492 0.576762 0.787385 V\n0.668883 0.868090 0.882478 P\n0.831526 0.633317 0.618011 P\n0.930669 0.816939 0.126443 P\n0.881283 0.084103 0.365002 P\n0.569746 0.679230 0.375952 P\n0.381776 0.582041 0.867008 P\n0.618990 0.416305 0.131691 P\n0.426006 0.323503 0.625615 P\n0.118412 0.917213 0.629891 P\n0.074464 0.173505 0.876130 P\n0.165386 0.370700 0.383116 P\n0.335841 0.130651 0.118021 P\n0.858868 0.719140 0.886567 O\n0.911180 0.617917 0.702998 O\n0.941942 0.670735 0.518673 O\n0.557032 0.833512 0.980825 O\n0.590856 0.885398 0.796419 O\n0.891746 0.185372 0.873020 O\n0.811244 0.887599 0.219738 O\n0.821195 0.453475 0.634687 O\n0.862755 0.932806 0.031414 O\n0.968638 0.107802 0.634220 O\n0.641277 0.782069 0.613440 O\n0.942053 0.633901 0.123357 O\n0.559091 0.860736 0.380104 O\n0.863256 0.160598 0.452021 O\n0.369184 0.658625 0.952723 O\n0.644887 0.556181 0.468880 O\n0.917911 0.199136 0.267202 O\n0.529954 0.394530 0.858704 O\n0.684514 0.611680 0.280807 O\n0.412488 0.698484 0.768722 O\n0.679842 0.048806 0.866630 O\n0.799175 0.427501 0.116721 O\n0.609274 0.307525 0.630499 O\n0.297045 0.929766 0.613918 O\n0.698027 0.076713 0.380876 O\n0.386188 0.691474 0.374493 O\n0.200380 0.573082 0.885030 O\n0.327407 0.949621 0.134497 O\n0.581261 0.306455 0.230897 O\n0.303620 0.396747 0.718746 O\n0.470789 0.606240 0.135793 O\n0.083689 0.806153 0.729230 O\n0.360088 0.439686 0.530891 O\n0.638036 0.336492 0.045659 O\n0.132906 0.838677 0.544657 O\n0.441688 0.139528 0.623401 O\n0.057660 0.357621 0.878768 O\n0.352949 0.222927 0.390858 O\n0.027236 0.896717 0.357256 O\n0.147074 0.053223 0.969405 O\n0.175343 0.552357 0.367390 O\n0.193839 0.103637 0.781617 O\n0.114074 0.802315 0.129340 O\n0.412867 0.117257 0.204032 O\n0.449872 0.166357 0.018945 O\n0.048598 0.339279 0.480851 O\n0.089230 0.387994 0.295918 O\n0.147912 0.277838 0.109544 O\n",
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"elements": [
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"density_atomic": 0.08650347453074927,
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"formula_full": "Li12 Mn4 V4 P12 O48",
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"spacegroup": 1
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{
"id": "mp-1177586",
"created_at": "2022-09-04T14:47:28.108710Z",
"structure_string": "Li12 Mn4 V4 P12 O48\n1.0\n8.999337 0.095260 -0.059112\n3.880084 -7.525961 0.045328\n4.072700 2.308725 -13.906855\nLi Mn V P O\n12 4 4 12 48\ndirect\n0.143103 0.259422 0.333523 Li\n0.154974 0.794678 0.132709 Li\n0.145616 0.298770 0.630736 Li\n0.147480 0.726629 0.458338 Li\n0.147882 0.229562 0.959915 Li\n0.146890 0.761851 0.833344 Li\n0.852616 0.240095 0.168037 Li\n0.854613 0.769029 0.040301 Li\n0.852590 0.272694 0.540399 Li\n0.852743 0.701255 0.368665 Li\n0.849741 0.201886 0.869141 Li\n0.850269 0.740728 0.667013 Li\n0.043227 0.979306 0.325768 Mn\n0.563436 0.222577 0.072398 Mn\n0.557484 0.727701 0.573229 Mn\n0.438224 0.775153 0.926809 Mn\n0.046021 0.477260 0.825259 V\n0.436210 0.282216 0.427008 V\n0.956328 0.520866 0.174902 V\n0.950628 0.024393 0.674773 V\n0.254698 0.085203 0.122791 P\n0.245214 0.023910 0.475839 P\n0.253529 0.517371 0.268341 P\n0.246397 0.026331 0.768892 P\n0.249351 0.589346 0.624518 P\n0.251485 0.522676 0.977798 P\n0.749825 0.476958 0.022417 P\n0.748276 0.419461 0.378239 P\n0.757143 0.970707 0.231438 P\n0.750795 0.475664 0.731074 P\n0.745132 0.981343 0.521286 P\n0.746370 0.913053 0.877339 P\n0.102755 0.256211 0.103152 O\n0.197215 0.067664 0.230537 O\n0.097063 0.617846 0.077600 O\n0.090431 0.119522 0.575772 O\n0.099535 0.474073 0.267266 O\n0.427028 0.093738 0.095580 O\n0.261362 0.182209 0.430568 O\n0.203068 0.709853 0.249652 O\n0.194908 0.220815 0.748612 O\n0.266672 0.496293 0.371025 O\n0.427687 0.381427 0.193679 O\n0.098140 0.759615 0.603692 O\n0.272029 0.924401 0.059052 O\n0.265967 0.428789 0.561810 O\n0.586526 0.104172 0.307091 O\n0.190856 0.573635 0.732648 O\n0.185792 0.929332 0.411398 O\n0.188785 0.432420 0.914367 O\n0.752972 0.989711 0.128416 O\n0.582773 0.610687 0.008487 O\n0.579684 0.113872 0.503689 O\n0.094816 0.980267 0.765881 O\n0.736326 0.316053 0.068428 O\n0.578874 0.406628 0.403215 O\n0.421639 0.597574 0.597379 O\n0.264485 0.683952 0.931779 O\n0.913874 0.013360 0.233365 O\n0.410119 0.886402 0.490588 O\n0.418795 0.389146 0.991422 O\n0.255948 0.009560 0.871076 O\n0.812551 0.567289 0.085742 O\n0.804170 0.073828 0.585435 O\n0.807307 0.433249 0.269539 O\n0.420659 0.892778 0.693365 O\n0.725260 0.584467 0.441100 O\n0.728085 0.074793 0.940750 O\n0.900857 0.253581 0.398643 O\n0.576550 0.607600 0.806974 O\n0.742023 0.493483 0.628744 O\n0.808414 0.776306 0.250574 O\n0.803783 0.280352 0.750422 O\n0.727275 0.824416 0.569388 O\n0.575237 0.903124 0.903003 O\n0.902354 0.521765 0.734261 O\n0.903120 0.880278 0.423411 O\n0.904733 0.380939 0.922582 O\n0.805019 0.931271 0.769478 O\n0.898189 0.743155 0.897125 O\n",
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"formula_full": "Li12 Mn4 V4 P12 O48",
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},
{
"id": "mp-1234855",
"created_at": "2022-09-04T14:42:13.092232Z",
"structure_string": "Mg1 Fe6 Sb10 I6 O18\n1.0\n-7.768116 0.180606 -2.630122\n0.328403 -0.107066 -9.289897\n0.046162 -12.679084 -2.840781\nMg Fe Sb I O\n1 6 10 6 18\ndirect\n0.742467 0.304857 0.733846 Mg\n0.739146 0.958737 0.334683 Fe\n0.275593 0.021731 0.654652 Fe\n0.030715 0.950061 0.128834 Fe\n0.998993 0.008992 0.883895 Fe\n0.620746 0.093214 0.057575 Fe\n0.386337 0.927097 0.944269 Fe\n0.880595 0.150910 0.489560 Sb\n0.122633 0.800489 0.517331 Sb\n0.276340 0.122285 0.258349 Sb\n0.719792 0.916481 0.742407 Sb\n0.405608 0.282319 0.764909 Sb\n0.482570 0.774850 0.229515 Sb\n0.197984 0.262038 0.995474 Sb\n0.801378 0.748727 0.007791 Sb\n0.821457 0.295181 0.201963 Sb\n0.181280 0.697618 0.804660 Sb\n0.733186 0.382541 0.932945 I\n0.287476 0.647974 0.062347 I\n0.926708 0.676585 0.289848 I\n0.017586 0.366320 0.610384 I\n0.507788 0.281909 0.387116 I\n0.502320 0.708918 0.619202 I\n0.149576 0.062468 0.985321 O\n0.853708 0.946657 0.017031 O\n0.879944 0.938491 0.462991 O\n0.137164 0.012655 0.531513 O\n0.796308 0.091189 0.188820 O\n0.213211 0.906794 0.805295 O\n0.434383 0.156129 0.922224 O\n0.562550 0.865669 0.086092 O\n0.815817 0.079699 0.768417 O\n0.239745 0.925893 0.218941 O\n0.464081 0.081581 0.710355 O\n0.517254 0.940979 0.294738 O\n0.059284 0.236007 0.143840 O\n0.946128 0.769949 0.863088 O\n0.050537 0.758997 0.665490 O\n0.949935 0.214220 0.342098 O\n0.624696 0.845548 0.888570 O\n0.381355 0.187238 0.115080 O\n",
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{
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"id": "mp-1177560",
"created_at": "2022-09-04T14:44:09.286087Z",
"structure_string": "Li12 Mn4 V4 P12 O48\n1.0\n9.088247 -0.069998 0.005736\n4.056397 -7.558253 -0.019159\n3.973445 2.051114 -13.809854\nLi Mn V P O\n12 4 4 12 48\ndirect\n0.147480 0.253332 0.330690 Li\n0.146025 0.797681 0.132418 Li\n0.146571 0.296575 0.631574 Li\n0.148142 0.727234 0.460749 Li\n0.153386 0.222316 0.957883 Li\n0.145835 0.753052 0.834098 Li\n0.856953 0.246327 0.166571 Li\n0.850142 0.779271 0.041626 Li\n0.851018 0.274889 0.539756 Li\n0.849461 0.705408 0.368258 Li\n0.852698 0.204109 0.870234 Li\n0.852509 0.744229 0.667568 Li\n0.045093 0.478033 0.825443 Mn\n0.559750 0.217073 0.071979 Mn\n0.561240 0.717944 0.570395 Mn\n0.956581 0.521529 0.174288 Mn\n0.043988 0.979353 0.325681 V\n0.433804 0.282337 0.429116 V\n0.439915 0.780262 0.926919 V\n0.952580 0.022244 0.674419 V\n0.250420 0.077118 0.123321 P\n0.249015 0.020570 0.479289 P\n0.249830 0.521606 0.269574 P\n0.254736 0.013267 0.766025 P\n0.246489 0.581194 0.626590 P\n0.252593 0.517119 0.979984 P\n0.756490 0.481643 0.020253 P\n0.745408 0.418167 0.377162 P\n0.744812 0.988516 0.230582 P\n0.751822 0.477637 0.729165 P\n0.750561 0.981413 0.521471 P\n0.748381 0.918851 0.876269 P\n0.095910 0.246785 0.101232 O\n0.189112 0.063322 0.233167 O\n0.097024 0.616998 0.078033 O\n0.096219 0.114157 0.578689 O\n0.093702 0.482833 0.271064 O\n0.417604 0.085664 0.099552 O\n0.262625 0.177322 0.431953 O\n0.192274 0.718782 0.253526 O\n0.200938 0.207706 0.749250 O\n0.264713 0.497967 0.373331 O\n0.420025 0.391786 0.192631 O\n0.093569 0.757688 0.605833 O\n0.270671 0.915286 0.061251 O\n0.260368 0.426418 0.563604 O\n0.574598 0.121617 0.306064 O\n0.188371 0.561130 0.736468 O\n0.192644 0.925100 0.416771 O\n0.199534 0.419680 0.917382 O\n0.727669 0.013716 0.126116 O\n0.586243 0.613367 0.000345 O\n0.578819 0.114969 0.503759 O\n0.101646 0.972110 0.766856 O\n0.746910 0.323649 0.064864 O\n0.577406 0.409493 0.404685 O\n0.414139 0.588493 0.604414 O\n0.271938 0.670366 0.931105 O\n0.900171 0.026162 0.229582 O\n0.421614 0.885369 0.495391 O\n0.424193 0.385139 0.999237 O\n0.271393 0.988795 0.870044 O\n0.806263 0.583151 0.083537 O\n0.805900 0.080140 0.583029 O\n0.802011 0.439804 0.268933 O\n0.428008 0.879065 0.690922 O\n0.728148 0.576406 0.441280 O\n0.727956 0.080857 0.937654 O\n0.902056 0.243955 0.396697 O\n0.582850 0.607933 0.807505 O\n0.732361 0.502797 0.626529 O\n0.798616 0.794333 0.247655 O\n0.806894 0.281550 0.747312 O\n0.741006 0.824300 0.568374 O\n0.580161 0.907966 0.901122 O\n0.906878 0.515876 0.727449 O\n0.902961 0.888499 0.421045 O\n0.912268 0.387279 0.919805 O\n0.806781 0.934625 0.767128 O\n0.903113 0.749296 0.898468 O\n",
"nsites": 80,
"nelements": 5,
"elements": [
"Li",
"Mn",
"V",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P-V",
"density": 2.8922949956072372,
"density_atomic": 0.0846312139851783,
"volume": 945.2777082225316,
"volume_molar": 7.115744270257869,
"formula_full": "Li12 Mn4 V4 P12 O48",
"formula_reduced": "Li3MnV(PO4)3",
"formula_anonymous": "ABC3D3E12",
"energy": -609.50398279,
"energy_per_atom": -7.618799784875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -563.05598279,
"band_gap": 0.3131999999999999,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 24.0000003,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:31.029000Z",
"spacegroup": 1
}
]
}