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{
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{
"id": "mp-776584",
"created_at": "2022-09-04T14:42:45.625959Z",
"structure_string": "Li6 Mn12 B12 O36\n1.0\n5.291833 0.000000 0.000000\n-2.249331 11.341379 0.000000\n-0.324361 -5.656472 12.543814\nLi Mn B O\n6 12 12 36\ndirect\n0.118406 0.940024 0.035004 Li\n0.049217 0.435790 0.776282 Li\n0.262835 0.778646 0.616144 Li\n0.288959 0.272627 0.856930 Li\n0.414894 0.104318 0.440105 Li\n0.581616 0.453667 0.279582 Li\n0.007196 0.702618 0.825185 Mn\n0.066240 0.821943 0.435929 Mn\n0.329020 0.980980 0.854114 Mn\n0.281141 0.866169 0.235265 Mn\n0.341176 0.358245 0.473013 Mn\n0.381045 0.467818 0.089864 Mn\n0.597417 0.531250 0.895061 Mn\n0.678107 0.629326 0.498438 Mn\n0.735687 0.130890 0.765840 Mn\n0.685307 0.029305 0.154599 Mn\n0.962004 0.210067 0.579339 Mn\n0.994165 0.304084 0.172349 Mn\n0.108998 0.530928 0.396148 B\n0.154910 0.640796 0.012048 B\n0.184333 0.037894 0.664458 B\n0.238446 0.127070 0.255034 B\n0.568539 0.809231 0.931112 B\n0.503829 0.695294 0.319272 B\n0.485577 0.303897 0.678058 B\n0.424157 0.203975 0.079443 B\n0.762647 0.845562 0.727578 B\n0.833354 0.989554 0.356079 B\n0.837084 0.355236 0.984112 B\n0.893361 0.467350 0.595872 B\n0.006695 0.822739 0.756317 O\n0.073636 0.955245 0.361509 O\n0.014701 0.592241 0.908386 O\n0.062677 0.645773 0.474747 O\n0.003153 0.541227 0.696774 O\n0.103567 0.738865 0.095276 O\n0.224669 0.927288 0.590009 O\n0.318531 0.833485 0.918940 O\n0.039708 0.166246 0.216633 O\n0.319495 0.765598 0.316960 O\n0.351869 0.501151 0.406939 O\n0.258612 0.111256 0.998947 O\n0.349444 0.574611 0.014845 O\n0.370662 0.375426 0.763598 O\n0.353549 0.243634 0.575001 O\n0.327220 0.099614 0.765965 O\n0.610235 0.759511 0.637256 O\n0.372181 0.329083 0.142389 O\n0.694253 0.958634 0.792865 O\n0.275836 0.003862 0.183349 O\n0.678985 0.936025 0.258324 O\n0.381000 0.194682 0.349402 O\n0.621826 0.694516 0.858551 O\n0.533088 0.589717 0.234597 O\n0.658361 0.736129 0.417162 O\n0.595338 0.384219 0.971086 O\n0.747004 0.897909 0.010870 O\n0.693079 0.493556 0.545889 O\n0.733894 0.286804 0.693877 O\n0.651818 0.186314 0.116313 O\n0.753516 0.072066 0.445043 O\n0.929962 0.449074 0.313728 O\n0.946495 0.285383 0.898495 O\n0.973697 0.352719 0.534681 O\n0.969007 0.407265 0.087657 O\n0.985689 0.096154 0.649075 O\n",
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],
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"density": 3.102573696316437,
"density_atomic": 0.0876682497020511,
"volume": 752.8381166991161,
"volume_molar": 6.869238042811187,
"formula_full": "Li6 Mn12 B12 O36",
"formula_reduced": "LiMn2(BO3)2",
"formula_anonymous": "AB2C2D6",
"energy": -539.67422428,
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"band_gap": 0.353,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:50.727000Z",
"spacegroup": 1
},
{
"id": "mp-772431",
"created_at": "2022-09-04T14:42:45.631178Z",
"structure_string": "Co2 H16 C4 O20\n1.0\n6.031327 0.000000 0.000000\n0.000000 6.458808 0.000000\n0.000000 4.965022 10.909655\nCo H C O\n2 16 4 20\ndirect\n0.000000 0.000000 0.000000 Co\n0.500000 0.000000 0.500000 Co\n0.683747 0.284813 0.930587 H\n0.690272 0.788455 0.982728 H\n0.911178 0.421991 0.884685 H\n0.852613 0.829270 0.860181 H\n0.411178 0.578009 0.615315 H\n0.352613 0.170730 0.639819 H\n0.183747 0.715187 0.569413 H\n0.190272 0.211545 0.517272 H\n0.809728 0.788455 0.482728 H\n0.816253 0.284813 0.430587 H\n0.647387 0.829270 0.360181 H\n0.588822 0.421991 0.384685 H\n0.147387 0.170730 0.139819 H\n0.088822 0.578009 0.115315 H\n0.309728 0.211545 0.017272 H\n0.316253 0.715187 0.069413 H\n0.344148 0.253775 0.825395 C\n0.844148 0.746225 0.674605 C\n0.155852 0.253775 0.325395 C\n0.655852 0.746225 0.174605 C\n0.847472 0.283596 0.953700 O\n0.429372 0.326586 0.900738 O\n0.789549 0.904578 0.913448 O\n0.175402 0.110419 0.857121 O\n0.915963 0.688594 0.783569 O\n0.415963 0.311406 0.716431 O\n0.675402 0.889581 0.642879 O\n0.929372 0.673414 0.599262 O\n0.347472 0.716404 0.546300 O\n0.289549 0.095422 0.586552 O\n0.710451 0.904578 0.413448 O\n0.652528 0.283596 0.453700 O\n0.070628 0.326586 0.400738 O\n0.324598 0.110419 0.357121 O\n0.584037 0.688594 0.283569 O\n0.084037 0.311406 0.216431 O\n0.824598 0.889581 0.142879 O\n0.210451 0.095422 0.086552 O\n0.570628 0.673414 0.099262 O\n0.152528 0.716404 0.046300 O\n",
"nsites": 42,
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"elements": [
"Co",
"H",
"C",
"O"
],
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"density": 1.9615415388734816,
"density_atomic": 0.09882641099337851,
"volume": 424.98760784517464,
"volume_molar": 6.093655227855528,
"formula_full": "Co2 H16 C4 O20",
"formula_reduced": "CoH8(CO5)2",
"formula_anonymous": "AB2C8D10",
"energy": -261.05998229,
"energy_per_atom": -6.215713864047619,
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"updated_at": "2021-11-28T01:35:56.736000Z",
"spacegroup": 14
},
{
"id": "mp-772907",
"created_at": "2022-09-04T14:42:45.698628Z",
"structure_string": "Li16 Cr16 P16 O64\n1.0\n5.046320 8.806263 0.000000\n-5.046320 8.806263 0.000000\n0.000000 5.795811 16.643615\nLi Cr P O\n16 16 16 64\ndirect\n0.552547 0.631079 0.815159 Li\n0.632735 0.057126 0.312867 Li\n0.739783 0.815045 0.561363 Li\n0.239026 0.374731 0.562673 Li\n0.317791 0.740076 0.061889 Li\n0.877807 0.235550 0.062327 Li\n0.495366 0.125877 0.812634 Li\n0.057126 0.632735 0.812867 Li\n0.127638 0.996959 0.314412 Li\n0.631079 0.552547 0.315159 Li\n0.740076 0.317791 0.561889 Li\n0.235550 0.877807 0.562327 Li\n0.815045 0.739783 0.061363 Li\n0.374731 0.239026 0.062673 Li\n0.996959 0.127638 0.814412 Li\n0.125877 0.495366 0.312634 Li\n0.873680 0.498238 0.691731 Cr\n0.457135 0.366141 0.183287 Cr\n0.999393 0.867068 0.188350 Cr\n0.629251 0.756157 0.937763 Cr\n0.175659 0.257824 0.938434 Cr\n0.757083 0.127064 0.439960 Cr\n0.259242 0.674331 0.436526 Cr\n0.366141 0.457135 0.683287 Cr\n0.867068 0.999393 0.688350 Cr\n0.953047 0.362139 0.184007 Cr\n0.498238 0.873680 0.191731 Cr\n0.127064 0.757083 0.939960 Cr\n0.674331 0.259242 0.936526 Cr\n0.756157 0.629251 0.437763 Cr\n0.257824 0.175659 0.438434 Cr\n0.362139 0.953047 0.684007 Cr\n0.309508 0.938015 0.876318 P\n0.870232 0.433786 0.875632 P\n0.936720 0.808369 0.375175 P\n0.439943 0.369851 0.374477 P\n0.561133 0.126031 0.628600 P\n0.060570 0.682274 0.626612 P\n0.629155 0.562111 0.127291 P\n0.183555 0.057929 0.127446 P\n0.808369 0.936720 0.875175 P\n0.369851 0.439943 0.874477 P\n0.938015 0.309508 0.376318 P\n0.433786 0.870232 0.375632 P\n0.562111 0.629155 0.627291 P\n0.057929 0.183555 0.627446 P\n0.126031 0.561133 0.128600 P\n0.682274 0.060570 0.126612 P\n0.048963 0.343444 0.616125 O\n0.831414 0.331443 0.953259 O\n0.414160 0.864945 0.800817 O\n0.905641 0.355475 0.802835 O\n0.381325 0.829396 0.951480 O\n0.730282 0.598264 0.862911 O\n0.554322 0.982773 0.617249 O\n0.847654 0.047620 0.115183 O\n0.335183 0.332589 0.451743 O\n0.364702 0.406736 0.301020 O\n0.859889 0.910067 0.299916 O\n0.300187 0.100132 0.864633 O\n0.829456 0.880936 0.450091 O\n0.898850 0.697034 0.631430 O\n0.604071 0.227484 0.363658 O\n0.010420 0.452707 0.880317 O\n0.482033 0.558505 0.118796 O\n0.396660 0.265401 0.634782 O\n0.098909 0.800870 0.361959 O\n0.177381 0.602526 0.554519 O\n0.198353 0.896347 0.131822 O\n0.627980 0.088929 0.705779 O\n0.125307 0.574570 0.704614 O\n0.673187 0.165456 0.556067 O\n0.640438 0.961544 0.884722 O\n0.458837 0.509726 0.379844 O\n0.765681 0.395953 0.132635 O\n0.101867 0.175513 0.056281 O\n0.047620 0.847654 0.615183 O\n0.332589 0.335183 0.951743 O\n0.406736 0.364702 0.801020 O\n0.910067 0.859889 0.799916 O\n0.078113 0.120869 0.206132 O\n0.599350 0.629728 0.203048 O\n0.964509 0.139401 0.386858 O\n0.668035 0.671576 0.053253 O\n0.880936 0.829456 0.950091 O\n0.227484 0.604071 0.863658 O\n0.343444 0.048963 0.116125 O\n0.558505 0.482033 0.618796 O\n0.331443 0.831414 0.453259 O\n0.864945 0.414160 0.300817 O\n0.355475 0.905641 0.302835 O\n0.800870 0.098909 0.861959 O\n0.896347 0.198353 0.631822 O\n0.829396 0.381325 0.451480 O\n0.509726 0.458837 0.879844 O\n0.598264 0.730282 0.362911 O\n0.982773 0.554322 0.117249 O\n0.395953 0.765681 0.632635 O\n0.100132 0.300187 0.364633 O\n0.175513 0.101867 0.556281 O\n0.697034 0.898850 0.131430 O\n0.120869 0.078113 0.706132 O\n0.629728 0.599350 0.703048 O\n0.139401 0.964509 0.886858 O\n0.671576 0.668035 0.553253 O\n0.452707 0.010420 0.380317 O\n0.265401 0.396660 0.134782 O\n0.602526 0.177381 0.054519 O\n0.088929 0.627980 0.205779 O\n0.574570 0.125307 0.204614 O\n0.165456 0.673187 0.056067 O\n0.961544 0.640438 0.384722 O\n",
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"elements": [
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],
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"formula_full": "Li16 Cr16 P16 O64",
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"spacegroup": 9
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{
"id": "mp-706273",
"created_at": "2022-09-04T14:42:45.685380Z",
"structure_string": "K8 H8 I16 O48\n1.0\n7.595781 0.000000 0.000000\n0.000000 8.690307 0.000000\n0.000000 0.000000 19.734559\nK H I O\n8 8 16 48\ndirect\n0.520414 0.515411 0.352931 K\n0.479586 0.484589 0.852931 K\n0.520414 0.984589 0.852931 K\n0.479586 0.015411 0.352931 K\n0.994115 0.534958 0.157118 K\n0.005885 0.465042 0.657118 K\n0.994115 0.965042 0.657118 K\n0.005885 0.034958 0.157118 K\n0.756139 0.508399 0.003885 H\n0.243861 0.491601 0.503885 H\n0.756139 0.991601 0.503885 H\n0.243861 0.008399 0.003885 H\n0.730991 0.260052 0.263118 H\n0.269009 0.739948 0.763118 H\n0.730991 0.239948 0.763118 H\n0.269009 0.760052 0.263118 H\n0.809577 0.828140 0.000738 I\n0.190423 0.171860 0.500738 I\n0.809577 0.671860 0.500738 I\n0.190423 0.328140 0.000738 I\n0.309953 0.725545 0.004519 I\n0.690047 0.274455 0.504519 I\n0.309953 0.774455 0.504519 I\n0.690047 0.225545 0.004519 I\n0.947995 0.816933 0.330781 I\n0.052005 0.183067 0.830781 I\n0.947995 0.683067 0.830781 I\n0.052005 0.316933 0.330781 I\n0.537761 0.753696 0.188826 I\n0.462239 0.246304 0.688826 I\n0.537761 0.746304 0.688826 I\n0.462239 0.253696 0.188826 I\n0.723619 0.649790 0.960853 O\n0.276381 0.350210 0.460853 O\n0.723619 0.850210 0.460853 O\n0.276381 0.149790 0.960853 O\n0.605320 0.941499 0.986486 O\n0.394680 0.058501 0.486486 O\n0.605320 0.558501 0.486486 O\n0.394680 0.441499 0.986486 O\n0.781582 0.787182 0.091019 O\n0.218418 0.212818 0.591019 O\n0.781582 0.712818 0.591019 O\n0.218418 0.287182 0.091019 O\n0.103201 0.624640 0.024676 O\n0.896799 0.375360 0.524676 O\n0.103201 0.875360 0.524676 O\n0.896799 0.124640 0.024676 O\n0.210216 0.917163 0.035470 O\n0.789784 0.082837 0.535470 O\n0.210216 0.582837 0.535470 O\n0.789784 0.417163 0.035470 O\n0.279768 0.753519 0.914181 O\n0.720232 0.246481 0.414181 O\n0.279768 0.746481 0.414181 O\n0.720232 0.253519 0.914181 O\n0.080427 0.771911 0.255062 O\n0.919573 0.228089 0.755062 O\n0.080427 0.728089 0.755062 O\n0.919573 0.271911 0.255062 O\n0.876060 0.623042 0.356342 O\n0.123940 0.376958 0.856342 O\n0.876060 0.876958 0.856342 O\n0.123940 0.123042 0.356342 O\n0.757560 0.891528 0.285312 O\n0.242440 0.108472 0.785312 O\n0.757560 0.608472 0.785312 O\n0.242440 0.391528 0.285312 O\n0.354021 0.690917 0.135282 O\n0.645979 0.309083 0.635282 O\n0.354021 0.809083 0.635282 O\n0.645979 0.190917 0.135282 O\n0.407270 0.755424 0.271738 O\n0.592730 0.244576 0.771738 O\n0.407270 0.744576 0.771738 O\n0.592730 0.255424 0.271738 O\n0.647983 0.573273 0.204362 O\n0.352017 0.426727 0.704362 O\n0.647983 0.926727 0.704362 O\n0.352017 0.073273 0.204362 O\n",
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},
{
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"structure_string": "Li4 Fe4 P8 O28\n1.0\n8.055072 0.000000 0.000000\n0.000000 7.192844 0.000000\n0.000000 3.417407 8.975116\nLi Fe P O\n4 4 8 28\ndirect\n0.522248 0.692143 0.274817 Li\n0.477752 0.307857 0.725183 Li\n0.022248 0.307857 0.225183 Li\n0.977752 0.692143 0.774817 Li\n0.994619 0.741257 0.251025 Fe\n0.005381 0.258743 0.748975 Fe\n0.494619 0.258743 0.248975 Fe\n0.505381 0.741257 0.751025 Fe\n0.761421 0.915172 0.954769 P\n0.738579 0.915172 0.454769 P\n0.788575 0.330359 0.450213 P\n0.711425 0.330359 0.950213 P\n0.238579 0.084828 0.045231 P\n0.261421 0.084828 0.545231 P\n0.211425 0.669641 0.549787 P\n0.288575 0.669641 0.049787 P\n0.700623 0.312855 0.113019 O\n0.708293 0.808320 0.621348 O\n0.421773 0.543091 0.155045 O\n0.862735 0.798686 0.399978 O\n0.337694 0.881334 0.064579 O\n0.200623 0.687145 0.386981 O\n0.581283 0.971512 0.357693 O\n0.578227 0.456909 0.844955 O\n0.137265 0.201314 0.600022 O\n0.918717 0.971512 0.857693 O\n0.791707 0.808320 0.121348 O\n0.111215 0.616728 0.110431 O\n0.418717 0.028488 0.642307 O\n0.611215 0.383272 0.389569 O\n0.362735 0.201314 0.100022 O\n0.637265 0.798686 0.899978 O\n0.921773 0.456909 0.344955 O\n0.162306 0.881334 0.564579 O\n0.299377 0.687145 0.886981 O\n0.888785 0.383272 0.889569 O\n0.081283 0.028488 0.142307 O\n0.208293 0.191680 0.878652 O\n0.662306 0.118666 0.935421 O\n0.291707 0.191680 0.378652 O\n0.388785 0.616728 0.610431 O\n0.837694 0.118666 0.435421 O\n0.078227 0.543091 0.655045 O\n0.799377 0.312855 0.613019 O\n",
"nsites": 44,
"nelements": 4,
"elements": [
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"Fe",
"P",
"O"
],
"chemical_system": "Fe-Li-O-P",
"density": 3.0237856963423946,
"density_atomic": 0.08461406077227476,
"volume": 520.0081357449441,
"volume_molar": 7.11718679500282,
"formula_full": "Li4 Fe4 P8 O28",
"formula_reduced": "LiFeP2O7",
"formula_anonymous": "ABC2D7",
"energy": -333.07277275,
"energy_per_atom": -7.5698357443181825,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -304.81277275,
"band_gap": 2.1716,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 19.9998557,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:47.833000Z",
"spacegroup": 14
},
{
"id": "mp-1219794",
"created_at": "2022-09-04T14:42:46.748797Z",
"structure_string": "Rb5 Al1 Mo4 O16\n1.0\n5.366025 0.009322 3.097002\n-1.818147 -7.644343 3.131141\n3.663126 -7.688043 -6.359628\nRb Al Mo O\n5 1 4 16\ndirect\n0.993486 0.450720 0.211679 Rb\n0.493821 0.907725 0.703659 Rb\n0.993644 0.635099 0.793346 Rb\n0.493099 0.116580 0.324904 Rb\n0.492000 0.505546 0.490289 Rb\n0.990437 0.138915 0.071983 Al\n0.493896 0.702212 0.087326 Mo\n0.993236 0.200157 0.600478 Mo\n0.491078 0.282226 0.909385 Mo\n0.991833 0.825336 0.399306 Mo\n0.229575 0.240477 0.008607 O\n0.760590 0.813009 0.499324 O\n0.491025 0.493315 0.804354 O\n0.992097 0.030555 0.240787 O\n0.995891 0.350795 0.685195 O\n0.499485 0.870713 0.155220 O\n0.991889 0.646365 0.353805 O\n0.492199 0.167347 0.805743 O\n0.257294 0.715544 0.986886 O\n0.757862 0.227895 0.494345 O\n0.491923 0.494438 0.219487 O\n0.992230 0.988318 0.720607 O\n0.726317 0.711270 0.984891 O\n0.226685 0.226698 0.493285 O\n0.752701 0.242280 0.008797 O\n0.223809 0.813765 0.499013 O\n",
"nsites": 26,
"nelements": 4,
"elements": [
"Rb",
"Al",
"Mo",
"O"
],
"chemical_system": "Al-Mo-O-Rb",
"density": 3.4933763048945417,
"density_atomic": 0.04999471977729011,
"volume": 520.0549201159918,
"volume_molar": 12.045553584111762,
"formula_full": "Rb5 Al1 Mo4 O16",
"formula_reduced": "Rb5Al(MoO4)4",
"formula_anonymous": "AB4C5D16",
"energy": -187.29470339,
"energy_per_atom": -7.203642438076923,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -163.49470339,
"band_gap": 2.0466,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0069936,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:48.258000Z",
"spacegroup": 1
}
]
}