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{
"id": "mp-977442",
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{
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"nsites": 52,
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"formula_full": "Cr4 H4 Se12 O32",
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},
{
"id": "mp-562987",
"created_at": "2022-09-04T14:46:32.079931Z",
"structure_string": "V1 Cu1 O3\n1.0\n-3.222381 0.000000 0.000000\n-0.078402 -5.009641 0.000000\n1.462863 1.970802 4.958362\nV Cu O\n1 1 3\ndirect\n0.744608 0.344560 0.136666 V\n0.376820 0.956940 0.441526 Cu\n0.799573 0.063122 0.246103 O\n0.593905 0.211727 0.797828 O\n0.293694 0.537951 0.255777 O\n",
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{
"id": "mp-1075366",
"created_at": "2022-09-04T14:46:32.091822Z",
"structure_string": "Mg10 Si12\n1.0\n2.083642 12.484491 0.000000\n-2.083642 12.484491 0.000000\n0.000000 2.349615 7.827196\nMg Si\n10 12\ndirect\n0.255832 0.255832 0.932876 Mg\n0.967658 0.967658 0.436585 Mg\n0.556014 0.556014 0.318051 Mg\n0.464384 0.464384 0.717023 Mg\n0.850416 0.850416 0.729435 Mg\n0.657796 0.657796 0.415203 Mg\n0.599767 0.599767 0.877286 Mg\n0.464708 0.464708 0.120803 Mg\n0.781747 0.781747 0.194851 Mg\n0.725646 0.725646 0.679232 Mg\n0.234271 0.234271 0.413160 Si\n0.297237 0.297237 0.590898 Si\n0.015724 0.015724 0.852749 Si\n0.043725 0.043725 0.114114 Si\n0.135720 0.135720 0.167743 Si\n0.358309 0.358309 0.994591 Si\n0.879450 0.879450 0.282936 Si\n0.068713 0.068713 0.536780 Si\n0.148603 0.148603 0.655682 Si\n0.396581 0.396581 0.459657 Si\n0.914540 0.914540 0.967832 Si\n0.684316 0.684316 0.046278 Si\n",
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"formula_full": "Mg10 Si12",
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{
"id": "mp-1245060",
"created_at": "2022-09-04T14:46:32.092953Z",
"structure_string": "Be50 O50\n1.0\n9.186254 -0.019464 -0.145712\n0.019985 10.715456 -0.160170\n-0.144143 -0.148042 9.244248\nBe O\n50 50\ndirect\n0.157211 0.162231 0.810276 Be\n0.052638 0.587890 0.085674 Be\n0.250221 0.077421 0.058700 Be\n0.953119 0.260292 0.454212 Be\n0.824162 0.557389 0.873281 Be\n0.996395 0.017354 0.946581 Be\n0.937981 0.093077 0.201344 Be\n0.379071 0.884504 0.037388 Be\n0.010862 0.691071 0.676378 Be\n0.200359 0.892218 0.769696 Be\n0.444512 0.042687 0.285111 Be\n0.754784 0.349973 0.149685 Be\n0.215994 0.449713 0.254261 Be\n0.954840 0.058449 0.674127 Be\n0.663597 0.486538 0.395867 Be\n0.543762 0.602561 0.881491 Be\n0.068309 0.668850 0.372902 Be\n0.888793 0.289135 0.887378 Be\n0.994472 0.853108 0.324461 Be\n0.459645 0.166791 0.517903 Be\n0.159667 0.256962 0.007253 Be\n0.300161 0.509833 0.017136 Be\n0.804216 0.723099 0.489424 Be\n0.640578 0.025384 0.793324 Be\n0.240829 0.738163 0.617361 Be\n0.633653 0.369115 0.817027 Be\n0.445464 0.632946 0.167285 Be\n0.372855 0.333443 0.441587 Be\n0.863500 0.497518 0.594546 Be\n0.617569 0.014215 0.448736 Be\n0.080911 0.438532 0.810815 Be\n0.232414 0.596998 0.828584 Be\n0.504193 0.856098 0.557107 Be\n0.965270 0.759189 0.012381 Be\n0.261809 0.900864 0.458216 Be\n0.351779 0.356360 0.715166 Be\n0.766008 0.591507 0.154873 Be\n0.002106 0.301983 0.163613 Be\n0.809113 0.935728 0.052015 Be\n0.763717 0.171211 0.646607 Be\n0.165661 0.485240 0.540370 Be\n0.456010 0.198277 0.898336 Be\n0.228854 0.779439 0.186908 Be\n0.736723 0.924737 0.284343 Be\n0.755482 0.883519 0.649552 Be\n0.472304 0.815048 0.788191 Be\n0.611375 0.755884 0.064299 Be\n0.659355 0.129325 0.078358 Be\n0.932644 0.479180 0.341128 Be\n0.539428 0.278242 0.288611 Be\n0.288119 0.173196 0.930928 O\n0.384719 0.568668 0.898305 O\n0.573385 0.098262 0.924533 O\n0.355447 0.258246 0.592885 O\n0.956161 0.410841 0.488861 O\n0.779882 0.470482 0.257443 O\n0.189669 0.885640 0.600395 O\n0.802770 0.024549 0.729150 O\n0.621169 0.037462 0.281326 O\n0.871324 0.771523 0.644495 O\n0.911604 0.729916 0.356172 O\n0.163667 0.332140 0.145317 O\n0.216546 0.455242 0.704949 O\n0.623665 0.264427 0.148337 O\n0.413488 0.745612 0.623387 O\n0.059263 0.541335 0.256461 O\n0.575410 0.743184 0.901290 O\n0.418518 0.960178 0.446639 O\n0.762758 0.281138 0.773476 O\n0.153620 0.720072 0.774396 O\n0.583071 0.907518 0.709526 O\n0.168444 0.819345 0.336381 O\n0.669119 0.507066 0.855546 O\n0.819325 0.080894 0.061813 O\n0.418369 0.191107 0.345598 O\n0.084199 0.099022 0.071119 O\n0.137154 0.515925 0.954945 O\n0.117662 0.632645 0.531079 O\n0.935902 0.526560 0.749389 O\n0.105834 0.730163 0.090241 O\n0.943460 0.228830 0.289168 O\n0.881236 0.339899 0.044528 O\n0.618023 0.130559 0.559370 O\n0.928413 0.166753 0.572809 O\n0.353414 0.000291 0.142462 O\n0.338986 0.892214 0.874693 O\n0.746195 0.575043 0.508947 O\n0.340200 0.523237 0.175795 O\n0.474095 0.325870 0.831614 O\n0.245551 0.421530 0.416185 O\n0.711079 0.853183 0.133704 O\n0.876831 0.623136 0.025234 O\n0.689159 0.872208 0.468646 O\n0.542601 0.390811 0.399334 O\n0.082358 0.034289 0.791171 O\n0.389391 0.768548 0.140162 O\n0.929801 0.885364 0.957202 O\n0.062182 0.282907 0.851155 O\n0.609657 0.629907 0.150114 O\n0.913097 0.969549 0.287740 O\n",
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{
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"structure_string": "Na9 Zr8 Si4 P8 O48\n1.0\n-9.095027 0.000000 0.000000\n4.505588 8.202216 0.000000\n-0.160036 -5.160733 -14.969123\nNa Zr Si P O\n9 8 4 8 48\ndirect\n0.232545 0.105431 0.622364 Na\n0.179944 0.734446 0.772819 Na\n0.323642 0.677275 0.564485 Na\n0.726559 0.618306 0.123004 Na\n0.233702 0.329074 0.876264 Na\n0.576000 0.497375 0.518196 Na\n0.636764 0.256862 0.243881 Na\n0.842355 0.158791 0.063296 Na\n0.782107 0.892188 0.373592 Na\n0.784990 0.642422 0.917794 Zr\n0.484636 0.099548 0.828197 Zr\n0.278462 0.136418 0.416729 Zr\n0.992831 0.612942 0.326911 Zr\n0.027960 0.379048 0.674658 Zr\n0.737870 0.864747 0.587612 Zr\n0.522298 0.880257 0.168936 Zr\n0.263435 0.355266 0.102555 Zr\n0.029550 0.983970 0.766572 Si\n0.581256 0.146352 0.615997 Si\n0.566886 0.525285 0.311852 Si\n0.078111 0.635993 0.117462 Si\n0.505300 0.758475 0.978129 P\n0.007813 0.744402 0.526691 P\n0.926789 0.378896 0.873426 P\n0.480583 0.478941 0.727792 P\n0.015504 0.269411 0.477693 P\n0.503619 0.239894 0.020583 P\n0.434528 0.876390 0.377134 P\n0.983042 0.968001 0.232824 P\n0.472169 0.162088 0.939165 O\n0.916618 0.858942 0.842750 O\n0.746384 0.239595 0.848572 O\n0.226949 0.007979 0.789403 O\n0.561496 0.963596 0.598904 O\n0.466269 0.209354 0.530908 O\n0.490689 0.090120 0.703176 O\n0.446471 0.855459 0.886349 O\n0.152649 0.922818 0.520182 O\n0.837174 0.745090 0.527717 O\n0.910159 0.530571 0.881309 O\n0.674272 0.923511 0.683086 O\n0.652368 0.731446 0.966896 O\n0.355057 0.592795 0.005781 O\n0.062758 0.637243 0.613635 O\n0.985916 0.672758 0.446053 O\n0.028582 0.443697 0.792840 O\n0.408325 0.351491 0.342624 O\n0.023208 0.308676 0.955931 O\n0.260638 0.726916 0.361005 O\n0.735750 0.516483 0.300732 O\n0.058847 0.451184 0.106440 O\n0.580221 0.559657 0.812792 O\n0.302714 0.493715 0.709742 O\n0.775916 0.284212 0.627320 O\n0.959472 0.689274 0.031028 O\n0.566442 0.608594 0.639254 O\n0.989892 0.594957 0.204715 O\n0.081234 0.367939 0.554182 O\n0.963046 0.371405 0.389177 O\n0.652797 0.413556 0.008870 O\n0.338055 0.246152 0.020730 O\n0.037356 0.168730 0.747040 O\n0.407335 0.016389 0.393208 O\n0.178673 0.419795 0.189348 O\n0.163355 0.240568 0.469241 O\n0.861730 0.099616 0.501053 O\n0.561026 0.134441 0.107453 O\n0.960425 0.908605 0.674112 O\n0.531949 0.946061 0.296051 O\n0.541936 0.813807 0.460907 O\n0.065860 0.040369 0.324485 O\n0.803675 0.979023 0.209382 O\n0.272576 0.777204 0.129934 O\n0.084768 0.100243 0.155520 O\n0.577722 0.870384 0.048814 O\n0.525450 0.666379 0.237148 O\n0.473849 0.389605 0.174085 O\n",
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"elements": [
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],
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"density": 3.070408888102751,
"density_atomic": 0.06895395380442403,
"volume": 1116.6872347653507,
"volume_molar": 8.73356845798975,
"formula_full": "Na9 Zr8 Si4 P8 O48",
"formula_reduced": "Na9Zr8Si4(PO6)8",
"formula_anonymous": "A4B8C8D9E48",
"energy": -504.0304972800001,
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"energy_uncorrected": -471.05449728,
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"updated_at": "2021-11-28T01:37:32.569000Z",
"spacegroup": 1
},
{
"id": "mp-775166",
"created_at": "2022-09-04T14:46:32.079406Z",
"structure_string": "Li8 Ti4 Mn12 O32\n1.0\n8.246932 0.000000 0.000000\n0.023372 8.333579 0.000000\n0.064544 0.009830 8.806672\nLi Ti Mn O\n8 4 12 32\ndirect\n0.004237 0.997590 0.000086 Li\n0.746053 0.253569 0.749446 Li\n0.254807 0.750087 0.745817 Li\n0.996412 0.495738 0.508616 Li\n0.495349 0.007396 0.495942 Li\n0.755826 0.745113 0.248488 Li\n0.241952 0.244475 0.243913 Li\n0.503554 0.507224 0.006260 Li\n0.131276 0.376762 0.872873 Ti\n0.865427 0.884466 0.626914 Ti\n0.372843 0.614072 0.372450 Ti\n0.629574 0.118431 0.126747 Ti\n0.875835 0.624393 0.869098 Mn\n0.623981 0.871908 0.881051 Mn\n0.373135 0.126649 0.883157 Mn\n0.626967 0.622372 0.621649 Mn\n0.376631 0.371210 0.622847 Mn\n0.129292 0.124188 0.625725 Mn\n0.627416 0.375129 0.369148 Mn\n0.875215 0.124393 0.373477 Mn\n0.124962 0.875493 0.378411 Mn\n0.873767 0.376819 0.120142 Mn\n0.122535 0.628251 0.121351 Mn\n0.374582 0.877385 0.134947 Mn\n0.885399 0.395652 0.874915 O\n0.109101 0.612699 0.869467 O\n0.385961 0.880468 0.911140 O\n0.865864 0.860593 0.855336 O\n0.609777 0.111374 0.897741 O\n0.640961 0.641171 0.870138 O\n0.360715 0.370025 0.876282 O\n0.140822 0.142513 0.878522 O\n0.861604 0.635050 0.646440 O\n0.640213 0.862993 0.621775 O\n0.364581 0.139663 0.636157 O\n0.391377 0.611886 0.601709 O\n0.138594 0.360596 0.643064 O\n0.613654 0.382085 0.592575 O\n0.889424 0.106665 0.630827 O\n0.119722 0.888342 0.599674 O\n0.613293 0.605464 0.371402 O\n0.388554 0.389647 0.365554 O\n0.107965 0.105945 0.376228 O\n0.637151 0.141199 0.358592 O\n0.889841 0.883025 0.394838 O\n0.859681 0.360442 0.367350 O\n0.139834 0.642279 0.379322 O\n0.360998 0.865472 0.357136 O\n0.638209 0.364055 0.145583 O\n0.856571 0.134247 0.122201 O\n0.136226 0.863210 0.151551 O\n0.108385 0.391792 0.105706 O\n0.360844 0.642410 0.143629 O\n0.887426 0.620789 0.093639 O\n0.608360 0.889568 0.135205 O\n0.387125 0.105708 0.127752 O\n",
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],
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"formula_full": "Li8 Ti4 Mn12 O32",
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},
{
"id": "mp-7608",
"created_at": "2022-09-04T14:46:32.101051Z",
"structure_string": "Li2 Pd1 O2\n1.0\n-1.517028 1.913734 4.658159\n1.517028 -1.913734 4.658159\n1.517028 1.913734 -4.658159\nLi Pd O\n2 1 2\ndirect\n0.697049 0.697049 0.000000 Li\n0.302951 0.302951 0.000000 Li\n0.000000 0.000000 0.000000 Pd\n0.150341 0.650341 0.500000 O\n0.849659 0.349659 0.500000 O\n",
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"elements": [
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"Pd",
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],
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"formula_full": "Li2 Pd1 O2",
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"energy": -27.13839687,
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"updated_at": "2021-11-28T01:37:36.154000Z",
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},
{
"id": "mp-2296",
"created_at": "2022-09-04T14:46:33.630244Z",
"structure_string": "Ni12 P4\n1.0\n-4.466432 4.466432 2.187817\n4.466432 -4.466432 2.187817\n4.466432 4.466432 -2.187817\nNi P\n12 4\ndirect\n0.352899 0.319337 0.190630 Ni\n0.128706 0.162269 0.809370 Ni\n0.837731 0.647101 0.966437 Ni\n0.680663 0.871294 0.033563 Ni\n0.007114 0.342416 0.394648 Ni\n0.947768 0.612466 0.605352 Ni\n0.387534 0.992886 0.335302 Ni\n0.657584 0.052232 0.664698 Ni\n0.971242 0.920560 0.391576 Ni\n0.528984 0.579666 0.608424 Ni\n0.420334 0.028758 0.949318 Ni\n0.079440 0.471016 0.050682 Ni\n0.527513 0.767131 0.330774 P\n0.436357 0.196739 0.669226 P\n0.803261 0.472487 0.239618 P\n0.232869 0.563643 0.760382 P\n",
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"elements": [
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],
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"formula_full": "Ni12 P4",
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"updated_at": "2021-11-28T01:37:36.851000Z",
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}
]
}