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{
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{
"id": "mp-1516553",
"created_at": "2022-09-04T14:48:09.218345Z",
"structure_string": "K4 Eu4 Zr4 Bi4 O24\n1.0\n8.413539 0.000000 0.000000\n0.000000 8.504225 0.000000\n0.000000 0.000000 8.463058\nK Eu Zr Bi O\n4 4 4 4 24\ndirect\n0.500000 0.000000 0.500000 K\n0.500000 0.500000 -0.000000 K\n0.000000 0.500000 -0.000000 K\n0.000000 0.000000 0.500000 K\n-0.000000 0.500000 0.500000 Eu\n0.500000 0.000000 -0.000000 Eu\n0.000000 0.000000 -0.000000 Eu\n0.500000 0.500000 0.500000 Eu\n0.250000 0.250000 0.250000 Zr\n0.750000 0.750000 0.250000 Zr\n0.750000 0.250000 0.750000 Zr\n0.250000 0.750000 0.750000 Zr\n0.750000 0.750000 0.750000 Bi\n0.250000 0.250000 0.750000 Bi\n0.250000 0.750000 0.250000 Bi\n0.750000 0.250000 0.250000 Bi\n0.003488 0.232253 0.265801 O\n0.996512 0.767747 0.265801 O\n0.996512 0.232253 0.734199 O\n0.003488 0.767747 0.734199 O\n0.268898 0.002444 0.211689 O\n0.268898 0.997556 0.788311 O\n0.731102 0.997556 0.211689 O\n0.731102 0.002444 0.788311 O\n0.229738 0.252545 0.003480 O\n0.770262 0.252545 0.996520 O\n0.229738 0.747455 0.996520 O\n0.770262 0.747455 0.003480 O\n0.496512 0.267747 0.234199 O\n0.503488 0.732253 0.234199 O\n0.503488 0.267747 0.765801 O\n0.496512 0.732253 0.765801 O\n0.231102 0.497556 0.288311 O\n0.231102 0.502444 0.711689 O\n0.768898 0.502444 0.288311 O\n0.768898 0.497556 0.711689 O\n0.270262 0.247455 0.496520 O\n0.729738 0.247455 0.503480 O\n0.270262 0.752545 0.503480 O\n0.729738 0.752545 0.496520 O\n",
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"spacegroup": 48
},
{
"id": "mp-768497",
"created_at": "2022-09-04T14:45:19.350642Z",
"structure_string": "Li6 Mn12 P12 O48\n1.0\n8.670332 0.000000 0.000000\n-2.262214 8.805291 0.000000\n-2.091263 -3.976042 11.726275\nLi Mn P O\n6 12 12 48\ndirect\n0.495767 0.245558 0.745778 Li\n0.500000 0.000000 0.500000 Li\n0.006952 0.129462 0.147368 Li\n0.504233 0.754442 0.254222 Li\n0.500000 0.500000 0.000000 Li\n0.993048 0.870538 0.852632 Li\n0.614135 0.645081 0.710493 Mn\n0.262646 0.245480 0.508359 Mn\n0.932147 0.236687 0.617131 Mn\n0.067853 0.763313 0.382869 Mn\n0.385865 0.354919 0.289507 Mn\n0.737354 0.754520 0.491641 Mn\n0.273719 0.739592 0.009817 Mn\n0.624222 0.148259 0.213709 Mn\n0.936661 0.736579 0.121419 Mn\n0.063339 0.263421 0.878581 Mn\n0.726281 0.260408 0.990183 Mn\n0.375778 0.851741 0.786291 Mn\n0.126767 0.991037 0.643289 P\n0.349049 0.633030 0.499256 P\n0.708889 0.020501 0.729374 P\n0.650951 0.366970 0.500744 P\n0.129546 0.484283 0.141531 P\n0.291111 0.979499 0.270626 P\n0.710270 0.521114 0.229481 P\n0.873233 0.008963 0.356711 P\n0.340533 0.126607 0.000797 P\n0.289730 0.478886 0.770519 P\n0.659467 0.873393 0.999203 P\n0.870454 0.515717 0.858469 P\n0.037806 0.113649 0.699519 O\n0.408072 0.677707 0.633869 O\n0.170486 0.383239 0.651580 O\n0.168926 0.909831 0.732127 O\n0.180642 0.659527 0.471213 O\n0.536670 0.021454 0.745507 O\n0.278693 0.084162 0.613191 O\n0.478960 0.739522 0.458446 O\n0.000791 0.134092 0.464456 O\n0.670547 0.547736 0.551566 O\n0.329453 0.452264 0.448434 O\n0.521040 0.260478 0.541554 O\n0.725166 0.099978 0.634011 O\n0.046976 0.604477 0.205773 O\n0.736938 0.853617 0.685290 O\n0.819358 0.340473 0.528787 O\n0.177823 0.379749 0.214498 O\n0.263062 0.146383 0.314710 O\n0.829514 0.616761 0.348420 O\n0.591928 0.322293 0.366131 O\n0.274834 0.900022 0.365989 O\n0.534103 0.520266 0.244896 O\n0.279778 0.580128 0.111310 O\n0.004437 0.638243 0.964583 O\n0.999209 0.865908 0.535544 O\n0.721307 0.915838 0.386809 O\n0.463330 0.978546 0.254493 O\n0.725846 0.602095 0.134288 O\n0.397305 0.177100 0.132660 O\n0.167939 0.885019 0.151487 O\n0.731557 0.355274 0.180700 O\n0.831074 0.090169 0.267873 O\n0.161065 0.136010 0.965277 O\n0.268443 0.644726 0.819300 O\n0.962194 0.886351 0.300481 O\n0.274154 0.397905 0.865712 O\n0.463897 0.234178 0.956227 O\n0.675562 0.054394 0.048539 O\n0.324438 0.945606 0.951461 O\n0.995563 0.361757 0.035417 O\n0.536103 0.765822 0.043773 O\n0.720222 0.419872 0.888690 O\n0.465897 0.479734 0.755104 O\n0.838935 0.863990 0.034723 O\n0.822177 0.620251 0.785502 O\n0.832061 0.114981 0.848513 O\n0.602695 0.822900 0.867340 O\n0.953024 0.395523 0.794227 O\n",
"nsites": 78,
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"elements": [
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"P",
"O"
],
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"density": 3.413966835639767,
"density_atomic": 0.08712746674728768,
"volume": 895.240076544842,
"volume_molar": 6.911874044802837,
"formula_full": "Li6 Mn12 P12 O48",
"formula_reduced": "LiMn2(PO4)2",
"formula_anonymous": "AB2C2D8",
"energy": -620.53132295,
"energy_per_atom": -7.955529781410257,
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"updated_at": "2021-11-28T01:36:56.751000Z",
"spacegroup": 2
},
{
"id": "mp-1103591",
"created_at": "2022-09-04T14:46:30.782432Z",
"structure_string": "Ba1 Tm1 Fe4 O7\n1.0\n-3.242238 3.242238 4.458178\n3.242238 -3.242238 4.458178\n3.242238 3.242238 -4.458178\nBa Tm Fe O\n1 1 4 7\ndirect\n0.250000 0.750000 0.500000 Ba\n0.000000 0.000000 0.000000 Tm\n0.622483 0.406076 0.264248 Fe\n0.141828 0.358235 0.735752 Fe\n0.593924 0.858172 0.216407 Fe\n0.641765 0.377517 0.783593 Fe\n0.222969 0.739654 0.923556 O\n0.816097 0.299412 0.076444 O\n0.260346 0.183903 0.483315 O\n0.700588 0.777031 0.516685 O\n0.748405 0.748405 0.000000 O\n0.251595 0.251595 0.000000 O\n0.750000 0.250000 0.500000 O\n",
"nsites": 13,
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"elements": [
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"Tm",
"Fe",
"O"
],
"chemical_system": "Ba-Fe-O-Tm",
"density": 5.683702333558106,
"density_atomic": 0.06934835656252533,
"volume": 187.45938107818085,
"volume_molar": 8.683898304886812,
"formula_full": "Ba1 Tm1 Fe4 O7",
"formula_reduced": "BaTmFe4O7",
"formula_anonymous": "ABC4D7",
"energy": -103.42191015,
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"updated_at": "2021-11-28T01:37:34.045000Z",
"spacegroup": 82
},
{
"id": "mp-1227167",
"created_at": "2022-09-04T14:43:55.658437Z",
"structure_string": "Ca4 Nd8 Be4 O20\n1.0\n6.530922 0.000000 0.000000\n0.000000 7.210603 0.000000\n0.000000 0.000000 9.522182\nCa Nd Be O\n4 8 4 20\ndirect\n0.578324 0.979545 0.675734 Ca\n0.421676 0.479545 0.324266 Ca\n0.078324 0.479545 0.824266 Ca\n0.921676 0.979545 0.175734 Ca\n0.097641 0.745655 0.523692 Nd\n0.402359 0.745655 0.023692 Nd\n0.902359 0.245655 0.476308 Nd\n0.597641 0.245655 0.976308 Nd\n0.926940 0.527211 0.172112 Nd\n0.073060 0.027211 0.827888 Nd\n0.426940 0.027211 0.327888 Nd\n0.573060 0.527211 0.672112 Nd\n0.692945 0.748513 0.396588 Be\n0.807055 0.748513 0.896588 Be\n0.307055 0.248513 0.603412 Be\n0.192945 0.248513 0.103412 Be\n0.166997 0.749015 0.274152 O\n0.333003 0.749015 0.774152 O\n0.833003 0.249015 0.725848 O\n0.666997 0.249015 0.225848 O\n0.019450 0.750483 0.988821 O\n0.480550 0.750483 0.488821 O\n0.980550 0.250483 0.011179 O\n0.519450 0.250483 0.511179 O\n0.640418 0.750327 0.223254 O\n0.859582 0.750327 0.723254 O\n0.359582 0.250327 0.776746 O\n0.140418 0.250327 0.276746 O\n0.312214 0.057176 0.070730 O\n0.193057 0.442075 0.572825 O\n0.687786 0.557176 0.929270 O\n0.806943 0.942075 0.427175 O\n0.693057 0.942075 0.927175 O\n0.812214 0.557176 0.429270 O\n0.306943 0.442075 0.072825 O\n0.187786 0.057176 0.570730 O\n",
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"elements": [
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],
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"density": 6.185247007475525,
"density_atomic": 0.08028232492953208,
"volume": 448.41750698673775,
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"formula_full": "Ca4 Nd8 Be4 O20",
"formula_reduced": "CaNd2BeO5",
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"updated_at": "2021-11-28T01:36:19.661000Z",
"spacegroup": 33
},
{
"id": "mp-760277",
"created_at": "2022-09-04T14:44:19.841473Z",
"structure_string": "Li4 V4 Cr4 P16 O56\n1.0\n7.164498 0.000000 0.000000\n-3.529322 9.019198 0.000000\n-1.802190 -4.496361 16.139727\nLi V Cr P O\n4 4 4 16 56\ndirect\n0.290553 0.965993 0.431956 Li\n0.263049 0.590984 0.681265 Li\n0.014787 0.342858 0.181713 Li\n0.539462 0.215739 0.931828 Li\n0.157090 0.878540 0.247419 V\n0.905315 0.633516 0.753367 V\n0.655227 0.384864 0.253852 V\n0.407209 0.129897 0.747994 V\n0.723851 0.995636 0.503098 Cr\n0.469178 0.744704 0.002214 Cr\n0.216937 0.492556 0.498788 Cr\n0.971258 0.243080 0.999599 Cr\n0.331847 0.854734 0.590186 P\n0.083254 0.604793 0.088857 P\n0.794903 0.880098 0.891835 P\n0.545745 0.631741 0.391977 P\n0.970814 0.886099 0.641260 P\n0.722054 0.636428 0.140791 P\n0.383522 0.858760 0.842007 P\n0.134068 0.609340 0.341528 P\n0.835831 0.354505 0.588337 P\n0.584522 0.104130 0.089683 P\n0.293076 0.382165 0.890967 P\n0.042326 0.130761 0.390901 P\n0.476193 0.387332 0.640853 P\n0.224564 0.136817 0.141203 P\n0.878656 0.356732 0.838291 P\n0.627914 0.106161 0.338676 P\n0.552345 0.942636 0.090499 O\n0.455063 0.985873 0.269010 O\n0.133448 0.985259 0.165186 O\n0.803144 0.914068 0.595389 O\n0.553714 0.663770 0.095269 O\n0.661300 0.804609 0.412243 O\n0.427747 0.911270 0.520515 O\n0.182417 0.657495 0.020617 O\n0.446113 0.964860 0.676201 O\n0.194187 0.713781 0.176273 O\n0.166388 0.774700 0.337730 O\n0.862957 0.767472 0.217480 O\n0.109354 0.861746 0.573900 O\n0.859113 0.610096 0.073813 O\n0.585023 0.833157 0.823110 O\n0.335234 0.583162 0.322968 O\n0.738596 0.824415 0.966987 O\n0.487581 0.573773 0.466501 O\n0.302009 0.691365 0.591243 O\n0.048698 0.439811 0.091025 O\n0.352833 0.840623 0.926686 O\n0.102849 0.591242 0.426355 O\n0.214015 0.735352 0.770311 O\n0.964000 0.485492 0.270382 O\n0.886899 0.736571 0.668947 O\n0.637482 0.486712 0.169232 O\n0.909399 0.798498 0.841249 O\n0.660295 0.549582 0.341575 O\n0.307706 0.422874 0.598681 O\n0.056903 0.172812 0.098361 O\n0.409691 0.553868 0.910221 O\n0.160110 0.302814 0.409362 O\n0.933533 0.409356 0.519612 O\n0.678571 0.162456 0.019320 O\n0.953340 0.470785 0.674118 O\n0.705359 0.221439 0.173916 O\n0.913237 0.521187 0.833728 O\n0.662527 0.270488 0.333025 O\n0.606506 0.519706 0.718342 O\n0.355312 0.269892 0.218164 O\n0.612265 0.365269 0.574282 O\n0.362726 0.116614 0.074546 O\n0.082684 0.332157 0.823442 O\n0.832272 0.082085 0.323671 O\n0.242024 0.323674 0.966812 O\n0.993252 0.074419 0.467360 O\n0.798725 0.191495 0.590235 O\n0.842898 0.334241 0.923514 O\n0.592416 0.083986 0.423806 O\n0.705253 0.235990 0.769104 O\n0.384612 0.235596 0.665643 O\n0.407810 0.294026 0.844121 O\n0.157165 0.043348 0.343916 O\n0.912070 0.053323 0.911333 O\n0.416002 0.024275 0.837445 O\n0.112435 0.017540 0.717440 O\n",
"nsites": 84,
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"elements": [
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"Cr",
"P",
"O"
],
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"density": 2.9154260957806115,
"density_atomic": 0.08054329911364183,
"volume": 1042.9172994451217,
"volume_molar": 7.4768985455923715,
"formula_full": "Li4 V4 Cr4 P16 O56",
"formula_reduced": "LiVCr(P2O7)2",
"formula_anonymous": "ABCD4E14",
"energy": -668.27615996,
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"updated_at": "2021-11-28T01:36:41.864000Z",
"spacegroup": 1
},
{
"id": "mp-1225838",
"created_at": "2022-09-04T14:40:32.197072Z",
"structure_string": "K8 Gd3 Si12 Cl1 O34\n1.0\n6.933941 0.000000 0.000000\n1.977136 11.407107 0.000000\n0.213647 0.347914 11.759172\nK Gd Si Cl O\n8 3 12 1 34\ndirect\n0.164784 0.811230 0.762183 K\n0.836597 0.188762 0.235445 K\n0.260695 0.602248 0.014336 K\n0.743872 0.391086 0.986339 K\n0.019070 0.332526 0.502218 K\n0.980669 0.667332 0.497656 K\n0.171968 0.838228 0.228999 K\n0.828271 0.162307 0.774632 K\n0.491559 0.490218 0.334940 Gd\n0.508671 0.509497 0.665081 Gd\n0.999750 0.000431 0.500274 Gd\n0.990646 0.489550 0.248431 Si\n0.009516 0.510911 0.751486 Si\n0.686754 0.695553 0.151786 Si\n0.313236 0.305136 0.848318 Si\n0.657471 0.868211 0.687275 Si\n0.342943 0.132184 0.313338 Si\n0.696972 0.675861 0.876781 Si\n0.302931 0.324468 0.123382 Si\n0.663004 0.902866 0.306714 Si\n0.337756 0.097297 0.693486 Si\n0.446948 0.764869 0.491710 Si\n0.553499 0.235173 0.508484 Si\n0.392312 0.973875 0.004165 Cl\n0.465294 0.001356 0.285677 O\n0.535638 0.998995 0.715402 O\n0.228608 0.832400 0.465441 O\n0.771622 0.167459 0.534959 O\n0.904519 0.618227 0.183325 O\n0.095787 0.382675 0.816888 O\n0.701821 0.829454 0.188242 O\n0.299371 0.171470 0.811315 O\n0.819851 0.431285 0.309756 O\n0.180138 0.569622 0.690290 O\n0.615257 0.808233 0.406574 O\n0.384785 0.191361 0.593095 O\n0.854948 0.876107 0.617588 O\n0.145664 0.123603 0.382907 O\n0.710815 0.802185 0.812070 O\n0.289895 0.198614 0.188742 O\n0.502724 0.646220 0.207972 O\n0.495932 0.355237 0.791634 O\n0.917119 0.592839 0.862147 O\n0.083431 0.408366 0.137516 O\n0.671834 0.698702 0.012981 O\n0.329322 0.301347 0.987272 O\n0.523346 0.613380 0.834385 O\n0.474809 0.388520 0.165816 O\n0.225513 0.893290 0.995350 O\n0.830959 0.142403 0.007195 O\n0.473025 0.622433 0.487809 O\n0.527471 0.377547 0.512388 O\n0.852008 0.957672 0.336520 O\n0.149422 0.041403 0.664267 O\n0.159944 0.508699 0.334854 O\n0.840064 0.492038 0.665103 O\n0.510814 0.791619 0.624316 O\n0.489357 0.208923 0.375945 O\n",
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"density": 3.036824779216227,
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"formula_full": "K8 Gd3 Si12 Cl1 O34",
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