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{
"id": "mp-26856",
"created_at": "2022-09-04T14:42:53.376337Z",
"structure_string": "Li4 Sn4 P16 O48\n1.0\n9.557852 0.000000 0.000000\n0.000000 9.557852 0.000000\n0.000000 0.000000 9.517583\nLi Sn P O\n4 4 16 48\ndirect\n0.250000 0.750000 0.250000 Li\n0.750000 0.250000 0.250000 Li\n0.250000 0.250000 0.750000 Li\n0.750000 0.750000 0.750000 Li\n0.000000 0.500000 0.250000 Sn\n0.500000 0.000000 0.750000 Sn\n0.500000 0.000000 0.250000 Sn\n0.000000 0.500000 0.750000 Sn\n0.000000 0.223039 0.000000 P\n0.723039 0.500000 0.500000 P\n0.783783 0.000000 0.500000 P\n0.000000 0.783783 0.500000 P\n0.000000 0.776961 0.000000 P\n0.716217 0.500000 0.000000 P\n0.276961 0.500000 0.500000 P\n0.500000 0.723039 0.500000 P\n0.216217 0.000000 0.500000 P\n0.223039 0.000000 0.000000 P\n0.500000 0.276961 0.500000 P\n0.500000 0.283783 0.000000 P\n0.500000 0.716217 0.000000 P\n0.776961 0.000000 0.000000 P\n0.000000 0.216217 0.500000 P\n0.283783 0.500000 0.000000 P\n0.799868 0.563691 0.378478 O\n0.200132 0.563691 0.621522 O\n0.384015 0.615985 0.433444 O\n0.610776 0.389224 0.927723 O\n0.792808 0.572634 0.882411 O\n0.063691 0.700132 0.878478 O\n0.572634 0.792808 0.882411 O\n0.436309 0.200132 0.378478 O\n0.563691 0.200132 0.621522 O\n0.110776 0.889224 0.572277 O\n0.072634 0.707192 0.382411 O\n0.200132 0.436309 0.378478 O\n0.436309 0.799868 0.621522 O\n0.799868 0.436309 0.621522 O\n0.563691 0.799868 0.378478 O\n0.292808 0.927366 0.382411 O\n0.936309 0.299868 0.878478 O\n0.115985 0.884015 0.066556 O\n0.110776 0.110776 0.427723 O\n0.389224 0.389224 0.072277 O\n0.927366 0.707192 0.617589 O\n0.207192 0.427366 0.882411 O\n0.299868 0.936309 0.878478 O\n0.792808 0.427366 0.117589 O\n0.292808 0.072634 0.617589 O\n0.384015 0.384015 0.566556 O\n0.936309 0.700132 0.121522 O\n0.063691 0.299868 0.121522 O\n0.389224 0.610776 0.927723 O\n0.427366 0.792808 0.117589 O\n0.884015 0.884015 0.933444 O\n0.572634 0.207192 0.117589 O\n0.615985 0.384015 0.433444 O\n0.700132 0.063691 0.878478 O\n0.072634 0.292808 0.617589 O\n0.889224 0.889224 0.427723 O\n0.207192 0.572634 0.117589 O\n0.927366 0.292808 0.382411 O\n0.707192 0.927366 0.617589 O\n0.615985 0.615985 0.566556 O\n0.884015 0.115985 0.066556 O\n0.610776 0.610776 0.072277 O\n0.299868 0.063691 0.121522 O\n0.115985 0.115985 0.933444 O\n0.707192 0.072634 0.382411 O\n0.889224 0.110776 0.572277 O\n0.700132 0.936309 0.121522 O\n0.427366 0.207192 0.882411 O\n",
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"elements": [
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],
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"volume": 869.4553327324243,
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"formula_full": "Li4 Sn4 P16 O48",
"formula_reduced": "LiSn(PO3)4",
"formula_anonymous": "ABC4D12",
"energy": -525.1581782000001,
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"band_gap": 0.0161999999999999,
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"updated_at": "2021-11-28T01:35:58.248000Z",
"spacegroup": 134
},
{
"id": "mp-775490",
"created_at": "2022-09-04T14:42:03.967248Z",
"structure_string": "Na1 Li7 Fe8 Si16 O48\n1.0\n5.359665 0.000000 0.000000\n1.983811 12.739448 0.000000\n1.980496 0.575907 12.733696\nNa Li Fe Si O\n1 7 8 16 48\ndirect\n0.494959 0.896889 0.356097 Na\n0.998691 0.123576 0.125930 Li\n0.002706 0.377662 0.374123 Li\n0.500544 0.623282 0.127251 Li\n0.503351 0.122789 0.627029 Li\n0.498170 0.376726 0.873043 Li\n0.998083 0.623654 0.626058 Li\n0.001388 0.876041 0.872584 Li\n0.497300 0.199550 0.050262 Fe\n0.505971 0.302024 0.449358 Fe\n0.005816 0.199121 0.552261 Fe\n0.000863 0.697786 0.050922 Fe\n0.997081 0.301043 0.948802 Fe\n0.997139 0.799818 0.449913 Fe\n0.496838 0.698970 0.551108 Fe\n0.501034 0.800388 0.948004 Fe\n0.793072 0.059282 0.398699 Si\n0.717320 0.352910 0.192617 Si\n0.289996 0.148645 0.307525 Si\n0.217064 0.442422 0.103145 Si\n0.779314 0.645409 0.308098 Si\n0.776223 0.146709 0.807648 Si\n0.724367 0.442597 0.604137 Si\n0.716155 0.942482 0.100745 Si\n0.278178 0.556856 0.396335 Si\n0.276161 0.057398 0.896942 Si\n0.212793 0.851910 0.190204 Si\n0.224456 0.352876 0.693177 Si\n0.782623 0.556632 0.897264 Si\n0.714937 0.853374 0.693435 Si\n0.282646 0.645921 0.807258 Si\n0.213416 0.941851 0.604941 Si\n0.703413 0.062262 0.054009 O\n0.781998 0.264337 0.101073 O\n0.566577 0.076998 0.322436 O\n0.281026 0.350896 0.014650 O\n0.290106 0.193747 0.187586 O\n0.068129 0.071271 0.326229 O\n0.939743 0.429560 0.172838 O\n0.717613 0.306758 0.312524 O\n0.722721 0.151564 0.485540 O\n0.440063 0.422808 0.179606 O\n0.215461 0.061353 0.556526 O\n0.216322 0.562329 0.057030 O\n0.222769 0.236117 0.399394 O\n0.784754 0.849987 0.014002 O\n0.789196 0.351014 0.515750 O\n0.793930 0.194321 0.687951 O\n0.793891 0.694736 0.188663 O\n0.543826 0.574938 0.319569 O\n0.541313 0.076236 0.820289 O\n0.288671 0.264742 0.601336 O\n0.283741 0.764692 0.098305 O\n0.295421 0.437556 0.445381 O\n0.044432 0.567258 0.325184 O\n0.041721 0.070322 0.826281 O\n0.958767 0.429285 0.674963 O\n0.946858 0.929419 0.173672 O\n0.707384 0.562175 0.556885 O\n0.712523 0.234910 0.899362 O\n0.717404 0.730785 0.401999 O\n0.459173 0.423370 0.680717 O\n0.446846 0.924233 0.175998 O\n0.207360 0.304973 0.812763 O\n0.189898 0.802362 0.308858 O\n0.212185 0.149340 0.985053 O\n0.213631 0.648805 0.484049 O\n0.779451 0.765205 0.601831 O\n0.803212 0.940812 0.448364 O\n0.782743 0.436757 0.943580 O\n0.559912 0.576085 0.820771 O\n0.275936 0.847920 0.519526 O\n0.282562 0.691304 0.687424 O\n0.060341 0.569106 0.827830 O\n0.936988 0.930471 0.676530 O\n0.714751 0.805825 0.812881 O\n0.718100 0.648180 0.985767 O\n0.437741 0.923824 0.681081 O\n0.217898 0.734785 0.898430 O\n0.292841 0.937668 0.944594 O\n",
"nsites": 80,
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"elements": [
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"Li",
"Fe",
"Si",
"O"
],
"chemical_system": "Fe-Li-Na-O-Si",
"density": 3.314934982346639,
"density_atomic": 0.09201258960389708,
"volume": 869.4462393069274,
"volume_molar": 6.544909545448702,
"formula_full": "Na1 Li7 Fe8 Si16 O48",
"formula_reduced": "NaLi7Fe8(SiO3)16",
"formula_anonymous": "AB7C8D16E48",
"energy": -626.83884733,
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"updated_at": "2021-11-28T01:35:33.099000Z",
"spacegroup": 1
},
{
"id": "mp-777110",
"created_at": "2022-09-04T14:39:42.376815Z",
"structure_string": "Li32 Ti13 Cr3 O48\n1.0\n-5.084626 0.000000 0.000000\n-0.027882 -8.833253 0.000000\n1.611776 2.837926 19.357972\nLi Ti Cr O\n32 13 3 48\ndirect\n0.989481 0.167904 0.250345 Li\n0.874296 0.373399 0.374787 Li\n0.752179 0.248998 0.999399 Li\n0.743174 0.921065 0.999801 Li\n0.990362 0.168829 0.749990 Li\n0.756137 0.580295 0.499643 Li\n0.875677 0.373494 0.875116 Li\n0.755411 0.248434 0.499719 Li\n0.743127 0.920436 0.499649 Li\n0.624924 0.125043 0.124941 Li\n0.757353 0.580137 0.999547 Li\n0.509303 0.331682 0.250089 Li\n0.626406 0.125241 0.624788 Li\n0.503405 0.999967 0.250027 Li\n0.489686 0.667511 0.249405 Li\n0.505330 0.331864 0.749947 Li\n0.373605 0.875489 0.375206 Li\n0.505642 0.998095 0.750644 Li\n0.251381 0.749304 0.000356 Li\n0.489545 0.669007 0.749749 Li\n0.242615 0.420673 0.000506 Li\n0.376041 0.875596 0.874879 Li\n0.252181 0.079718 0.499852 Li\n0.251498 0.750042 0.500155 Li\n0.124873 0.625056 0.125032 Li\n0.242818 0.420600 0.500762 Li\n0.008797 0.832682 0.250606 Li\n0.253704 0.079608 0.999486 Li\n0.125762 0.623852 0.625235 Li\n0.999532 0.500291 0.250186 Li\n0.007880 0.832914 0.750539 Li\n0.002296 0.499011 0.749464 Li\n0.879198 0.711132 0.376871 Ti\n0.868371 0.709617 0.873316 Ti\n0.626835 0.791076 0.124923 Ti\n0.624093 0.458527 0.124814 Ti\n0.622784 0.791318 0.625183 Ti\n0.626759 0.458559 0.626675 Ti\n0.379678 0.541168 0.374673 Ti\n0.371637 0.207759 0.373451 Ti\n0.372631 0.541300 0.875169 Ti\n0.375429 0.208891 0.876616 Ti\n0.124189 0.958828 0.125041 Ti\n0.126577 0.291078 0.125063 Ti\n0.118645 0.959555 0.623439 Ti\n0.870887 0.040442 0.375134 Cr\n0.880304 0.040565 0.874684 Cr\n0.131308 0.290103 0.624930 Cr\n0.962645 0.106537 0.068501 O\n0.928970 0.784755 0.068265 O\n0.927779 0.427344 0.067237 O\n0.960277 0.105820 0.568417 O\n0.821336 0.965446 0.181598 O\n0.822335 0.322720 0.182741 O\n0.929647 0.785326 0.568334 O\n0.930276 0.424595 0.568211 O\n0.786949 0.643667 0.181634 O\n0.714892 0.862370 0.319328 O\n0.821539 0.965642 0.681672 O\n0.825361 0.320624 0.681936 O\n0.677471 0.535985 0.318305 O\n0.674403 0.178461 0.317149 O\n0.786324 0.642969 0.681871 O\n0.710107 0.856066 0.818288 O\n0.462620 0.606520 0.068368 O\n0.570886 0.715818 0.431618 O\n0.580946 0.070991 0.432037 O\n0.679116 0.535301 0.818169 O\n0.680143 0.174946 0.818117 O\n0.427403 0.927307 0.067120 O\n0.428639 0.284569 0.068343 O\n0.534599 0.392930 0.431897 O\n0.465200 0.605965 0.568291 O\n0.571640 0.715543 0.931629 O\n0.575842 0.070628 0.931761 O\n0.322779 0.822820 0.182881 O\n0.321422 0.465470 0.181642 O\n0.428000 0.927727 0.567241 O\n0.420178 0.283330 0.568850 O\n0.536523 0.393076 0.931897 O\n0.287243 0.143372 0.181677 O\n0.213323 0.356185 0.318158 O\n0.323677 0.824235 0.682885 O\n0.324063 0.465985 0.681592 O\n0.177054 0.677478 0.317206 O\n0.174346 0.033159 0.319329 O\n0.284816 0.148519 0.681080 O\n0.215074 0.356036 0.818458 O\n0.071365 0.573400 0.432972 O\n0.068294 0.212101 0.430548 O\n0.177844 0.677667 0.817198 O\n0.170968 0.033410 0.818827 O\n0.040188 0.892524 0.431854 O\n0.073205 0.574220 0.932780 O\n0.073498 0.215785 0.931486 O\n0.035058 0.898505 0.930770 O\n",
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],
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"density_atomic": 0.11041591919687627,
"volume": 869.4398479700009,
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"formula_full": "Li32 Ti13 Cr3 O48",
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},
{
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"structure_string": "Sm4 H20 Se8 O32\n1.0\n6.804884 0.000000 0.000000\n0.000000 7.208380 0.000000\n0.000000 0.000000 17.723581\nSm H Se O\n4 20 8 32\ndirect\n0.122554 0.597862 0.716172 Sm\n0.377446 0.402138 0.216172 Sm\n0.622554 0.902138 0.283828 Sm\n0.877446 0.097862 0.783828 Sm\n0.099545 0.761836 0.552479 H\n0.400455 0.238164 0.052479 H\n0.599545 0.738164 0.447521 H\n0.900455 0.261836 0.947521 H\n0.052776 0.921228 0.613193 H\n0.447224 0.078772 0.113193 H\n0.552776 0.578772 0.386807 H\n0.947224 0.421228 0.886807 H\n0.203007 0.756209 0.427701 H\n0.296993 0.243791 0.927701 H\n0.703007 0.743791 0.572299 H\n0.796993 0.256209 0.072299 H\n0.982031 0.722835 0.417343 H\n0.517969 0.277165 0.917343 H\n0.482031 0.777165 0.582657 H\n0.017969 0.222835 0.082657 H\n0.041753 0.266169 0.490475 H\n0.458247 0.733831 0.990475 H\n0.541753 0.233831 0.509525 H\n0.958247 0.766169 0.009525 H\n0.657275 0.605163 0.769893 Se\n0.842725 0.394837 0.269893 Se\n0.157275 0.894837 0.230107 Se\n0.342725 0.105163 0.730107 Se\n0.859679 0.288620 0.595671 Se\n0.640321 0.711380 0.095671 Se\n0.359679 0.211380 0.404329 Se\n0.140321 0.788620 0.904329 Se\n0.808385 0.423682 0.738588 O\n0.691615 0.576318 0.238588 O\n0.308385 0.076318 0.261412 O\n0.191615 0.923682 0.761412 O\n0.912417 0.096179 0.648132 O\n0.587583 0.903821 0.148132 O\n0.412417 0.403821 0.351868 O\n0.087583 0.596179 0.851868 O\n0.055935 0.429582 0.605619 O\n0.444065 0.570418 0.105619 O\n0.555935 0.070418 0.394381 O\n0.944065 0.929582 0.894381 O\n0.918994 0.200248 0.501777 O\n0.581006 0.799752 0.001777 O\n0.418994 0.299752 0.498223 O\n0.081006 0.700248 0.998223 O\n0.813304 0.778411 0.736770 O\n0.686696 0.221589 0.236770 O\n0.313304 0.721589 0.263230 O\n0.186696 0.278411 0.763230 O\n0.468199 0.606449 0.706546 O\n0.031801 0.393551 0.206546 O\n0.968199 0.893551 0.293454 O\n0.531801 0.106449 0.793454 O\n0.127641 0.804034 0.604982 O\n0.372359 0.195966 0.104982 O\n0.627641 0.695966 0.395018 O\n0.872359 0.304034 0.895018 O\n0.088047 0.710430 0.454333 O\n0.411953 0.289570 0.954333 O\n0.588047 0.789570 0.545667 O\n0.911953 0.210430 0.045667 O\n",
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],
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"formula_full": "Sm4 H20 Se8 O32",
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},
{
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}