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{
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{
"id": "mp-698602",
"created_at": "2022-09-04T14:48:16.137595Z",
"structure_string": "Sr5 La5 Mn9 Cu1 O30\n1.0\n5.477960 0.000000 0.000000\n2.738263 4.810291 0.000000\n2.714626 1.212030 22.498733\nSr La Mn Cu O\n5 5 9 1 30\ndirect\n0.548828 0.549820 0.348736 Sr\n0.149218 0.150334 0.549771 Sr\n0.346553 0.349889 0.952624 Sr\n0.652118 0.649814 0.050401 Sr\n0.252254 0.250244 0.250297 Sr\n0.955336 0.949971 0.150609 La\n0.752152 0.750701 0.748661 La\n0.845503 0.850997 0.447923 La\n0.454006 0.449618 0.648696 La\n0.045564 0.049082 0.852321 La\n0.999935 0.999055 0.000869 Mn\n0.600243 0.599575 0.200507 Mn\n0.199912 0.201056 0.399328 Mn\n0.803555 0.800882 0.599059 Mn\n0.396657 0.398995 0.800585 Mn\n0.300458 0.299986 0.099931 Mn\n0.899992 0.900199 0.299823 Mn\n0.498304 0.501318 0.499138 Mn\n0.701305 0.698203 0.901501 Mn\n0.100642 0.100456 0.699427 Cu\n0.147976 0.653233 0.052022 O\n0.753697 0.246068 0.247708 O\n0.348055 0.849187 0.450508 O\n0.935681 0.467099 0.649957 O\n0.551747 0.042764 0.848074 O\n0.932623 0.419965 0.144344 O\n0.534775 0.030009 0.345466 O\n0.119720 0.635669 0.538934 O\n0.709008 0.223697 0.742343 O\n0.327276 0.835234 0.940824 O\n0.190407 0.130335 0.045135 O\n0.409442 0.316984 0.443770 O\n0.795687 0.736693 0.241689 O\n0.017620 0.903255 0.641575 O\n0.615002 0.521444 0.840731 O\n0.455478 0.949273 0.150142 O\n0.045709 0.555622 0.352780 O\n0.645771 0.154194 0.549624 O\n0.258659 0.737989 0.752276 O\n0.852379 0.344764 0.946901 O\n0.396813 0.480227 0.155901 O\n0.004572 0.063262 0.358888 O\n0.596944 0.664831 0.558494 O\n0.180734 0.282366 0.762431 O\n0.805821 0.872883 0.954860 O\n0.674272 0.163302 0.058610 O\n0.264927 0.770410 0.254658 O\n0.867279 0.382487 0.456761 O\n0.487744 0.981838 0.657033 O\n0.071647 0.584722 0.857351 O\n",
"nsites": 50,
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"elements": [
"Sr",
"La",
"Mn",
"Cu",
"O"
],
"chemical_system": "Cu-La-Mn-O-Sr",
"density": 6.079672404343293,
"density_atomic": 0.08433769665972839,
"volume": 592.8547017561035,
"volume_molar": 7.140508928406149,
"formula_full": "Sr5 La5 Mn9 Cu1 O30",
"formula_reduced": "Sr5La5Mn9CuO30",
"formula_anonymous": "AB5C5D9E30",
"energy": -403.05635571,
"energy_per_atom": -8.0611271142,
"energy_above_hull": null,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:40:08.661000Z",
"spacegroup": 1
},
{
"id": "mp-697840",
"created_at": "2022-09-04T14:39:09.904483Z",
"structure_string": "Ba3 La7 Ti3 Cr7 O30\n1.0\n5.608671 0.000000 0.000000\n-0.064272 7.952566 0.000000\n-2.778209 -3.967917 14.008729\nBa La Ti Cr O\n3 7 3 7 30\ndirect\n0.502521 0.751886 0.001435 Ba\n0.501866 0.248552 0.001729 Ba\n0.899778 0.649179 0.796539 Ba\n0.898522 0.144854 0.799755 La\n0.303595 0.549499 0.596710 La\n0.698974 0.950165 0.396770 La\n0.100792 0.350524 0.205480 La\n0.296100 0.045929 0.599134 La\n0.704196 0.451784 0.404233 La\n0.109634 0.852973 0.201684 La\n0.998494 0.001271 0.000346 Ti\n0.006019 0.498900 0.003899 Ti\n0.402933 0.392888 0.797325 Ti\n0.394897 0.900449 0.797174 Cr\n0.797546 0.296846 0.596813 Cr\n0.800832 0.798789 0.596523 Cr\n0.200489 0.700322 0.400466 Cr\n0.201365 0.199956 0.401151 Cr\n0.606565 0.101048 0.203323 Cr\n0.599477 0.602592 0.203763 Cr\n0.182916 0.445411 0.891675 O\n0.994407 0.247108 0.990691 O\n0.716051 0.946879 0.893322 O\n0.558332 0.868384 0.683807 O\n0.695749 0.457571 0.902958 O\n0.389529 0.633027 0.777957 O\n0.403890 0.154451 0.805508 O\n0.122095 0.317422 0.687668 O\n0.206034 0.948637 0.905686 O\n0.956963 0.269648 0.484398 O\n0.075714 0.895906 0.707650 O\n0.788469 0.035711 0.571230 O\n0.803070 0.553737 0.607831 O\n0.530357 0.712512 0.482548 O\n0.624041 0.316556 0.706472 O\n0.347845 0.664337 0.285047 O\n0.467899 0.288872 0.514124 O\n0.182490 0.437903 0.376593 O\n0.217849 0.961622 0.423762 O\n0.934977 0.111719 0.287567 O\n0.053269 0.728910 0.515627 O\n0.798073 0.061145 0.097596 O\n0.868757 0.686375 0.317378 O\n0.581373 0.847385 0.194899 O\n0.624977 0.362861 0.225545 O\n0.303242 0.531892 0.096100 O\n0.446097 0.137698 0.316680 O\n0.277053 0.075146 0.114364 O\n0.010111 0.756377 0.014212 O\n0.838138 0.543526 0.113468 O\n",
"nsites": 50,
"nelements": 5,
"elements": [
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"La",
"Ti",
"Cr",
"O"
],
"chemical_system": "Ba-Cr-La-O-Ti",
"density": 6.3034006448204964,
"density_atomic": 0.08002100895482259,
"volume": 624.8359106322749,
"volume_molar": 7.52569961146068,
"formula_full": "Ba3 La7 Ti3 Cr7 O30",
"formula_reduced": "Ba3La7Ti3Cr7O30",
"formula_anonymous": "A3B3C7D7E30",
"energy": -442.79586629,
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"energy_uncorrected": -408.19286629,
"band_gap": 1.5262000000000002,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:26.803000Z",
"spacegroup": 1
},
{
"id": "mp-779485",
"created_at": "2022-09-04T14:48:31.319466Z",
"structure_string": "Li2 V4 P8 H4 O32\n1.0\n7.891227 0.000000 0.000000\n0.000000 7.757700 0.000000\n0.000000 3.846023 8.966271\nLi V P H O\n2 4 8 4 32\ndirect\n0.130774 0.401088 0.726146 Li\n0.630774 0.598912 0.273854 Li\n0.504937 0.245271 0.752738 V\n0.993113 0.762591 0.748768 V\n0.493113 0.237409 0.251232 V\n0.004937 0.754729 0.247262 V\n0.154913 0.017366 0.930897 P\n0.349628 0.516290 0.928332 P\n0.641050 0.977232 0.570104 P\n0.141050 0.022768 0.429896 P\n0.843908 0.487874 0.568754 P\n0.343908 0.512126 0.431246 P\n0.654913 0.982634 0.069103 P\n0.849628 0.483710 0.071668 P\n0.488472 0.740588 0.987595 H\n0.493248 0.735510 0.489188 H\n0.993248 0.264490 0.510812 H\n0.988472 0.259412 0.012405 H\n0.056845 0.195801 0.904656 O\n0.671907 0.114128 0.903586 O\n0.329763 0.063056 0.857987 O\n0.055837 0.898190 0.854378 O\n0.444532 0.698547 0.903655 O\n0.837025 0.611211 0.901227 O\n0.172243 0.565195 0.853409 O\n0.442988 0.400715 0.854471 O\n0.558172 0.094825 0.647271 O\n0.825923 0.925466 0.639572 O\n0.159464 0.888545 0.598856 O\n0.548439 0.799945 0.591094 O\n0.947281 0.596704 0.645834 O\n0.669748 0.433174 0.639261 O\n0.048439 0.200055 0.408906 O\n0.659464 0.111455 0.401144 O\n0.324665 0.389347 0.599518 O\n0.952391 0.309959 0.597569 O\n0.325923 0.074534 0.360428 O\n0.058172 0.905175 0.352729 O\n0.452391 0.690041 0.402431 O\n0.824665 0.610653 0.400482 O\n0.169748 0.566826 0.360739 O\n0.447281 0.403296 0.354166 O\n0.555837 0.101810 0.145622 O\n0.829763 0.936944 0.142013 O\n0.171907 0.885872 0.096414 O\n0.556845 0.804199 0.095344 O\n0.942988 0.599285 0.145529 O\n0.672243 0.434805 0.146591 O\n0.337025 0.388789 0.098773 O\n0.944532 0.301453 0.096345 O\n",
"nsites": 50,
"nelements": 5,
"elements": [
"Li",
"V",
"P",
"H",
"O"
],
"chemical_system": "H-Li-O-P-V",
"density": 2.969122996377117,
"density_atomic": 0.09109208147554124,
"volume": 548.8951310595015,
"volume_molar": 6.6110474834379325,
"formula_full": "Li2 V4 P8 H4 O32",
"formula_reduced": "LiV2P4(HO8)2",
"formula_anonymous": "AB2C2D4E16",
"energy": -375.44938493,
"energy_per_atom": -7.5089876986,
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"energy_uncorrected": -346.66538493,
"band_gap": 0.6496999999999999,
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"updated_at": "2021-11-28T01:39:57.044000Z",
"spacegroup": 4
},
{
"id": "mp-1195724",
"created_at": "2022-09-04T14:39:09.643850Z",
"structure_string": "Ca2 Mn6 Zn2 Si10 O30\n1.0\n6.797265 0.000000 0.000000\n-0.490450 7.797981 0.000000\n-0.414029 -3.176479 11.419251\nCa Mn Zn Si O\n2 6 2 10 30\ndirect\n0.632297 0.045665 0.695554 Ca\n0.367703 0.954335 0.304446 Ca\n0.965775 0.883101 0.854350 Mn\n0.034225 0.116899 0.145650 Mn\n0.873784 0.682794 0.556229 Mn\n0.126216 0.317206 0.443771 Mn\n0.812730 0.490866 0.270867 Mn\n0.187270 0.509134 0.729133 Mn\n0.807563 0.314828 0.980265 Zn\n0.192437 0.685172 0.019735 Zn\n0.759236 0.741346 0.088459 Si\n0.240764 0.258654 0.911541 Si\n0.848257 0.925742 0.345844 Si\n0.151743 0.074258 0.654156 Si\n0.639131 0.268404 0.471985 Si\n0.360869 0.731596 0.528015 Si\n0.708435 0.459884 0.742477 Si\n0.291565 0.540116 0.257523 Si\n0.501390 0.776321 0.877553 Si\n0.498610 0.223679 0.122447 Si\n0.050039 0.163837 0.960764 O\n0.949961 0.836163 0.039236 O\n0.960596 0.954622 0.678495 O\n0.039404 0.045378 0.321505 O\n0.191055 0.600054 0.563180 O\n0.808945 0.399946 0.436820 O\n0.107077 0.401303 0.266945 O\n0.892923 0.598697 0.733055 O\n0.345359 0.074921 0.148035 O\n0.654641 0.925079 0.851965 O\n0.263285 0.796331 0.875594 O\n0.736715 0.203669 0.124406 O\n0.811579 0.546911 0.098958 O\n0.188421 0.453089 0.901042 O\n0.889027 0.751345 0.389386 O\n0.110973 0.248655 0.610614 O\n0.420409 0.255227 0.414112 O\n0.579591 0.744773 0.585888 O\n0.744964 0.325959 0.822749 O\n0.255036 0.674041 0.177251 O\n0.705132 0.860049 0.221304 O\n0.294868 0.139951 0.778696 O\n0.700639 0.054878 0.435188 O\n0.299361 0.945122 0.564812 O\n0.634587 0.313795 0.616456 O\n0.365413 0.686205 0.383544 O\n0.513812 0.577111 0.779818 O\n0.486188 0.422889 0.220182 O\n0.559841 0.739254 0.005751 O\n0.440159 0.260746 0.994249 O\n",
"nsites": 50,
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"elements": [
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"Zn",
"Si",
"O"
],
"chemical_system": "Ca-Mn-O-Si-Zn",
"density": 3.5704175707709123,
"density_atomic": 0.08260684031222669,
"volume": 605.2767520342921,
"volume_molar": 7.290123599012248,
"formula_full": "Ca2 Mn6 Zn2 Si10 O30",
"formula_reduced": "CaMn3Zn(SiO3)5",
"formula_anonymous": "ABC3D5E15",
"energy": -409.21825608000006,
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"updated_at": "2021-11-28T01:34:31.126000Z",
"spacegroup": 2
},
{
"id": "mp-1224472",
"created_at": "2022-09-04T14:39:12.286747Z",
"structure_string": "Ho30 Si18 C2\n1.0\n7.288790 -12.624554 0.000000\n7.288790 12.624554 0.000000\n0.000000 0.000000 6.355475\nHo Si C\n30 18 2\ndirect\n0.074162 0.148324 0.769710 Ho\n0.074162 0.925838 0.769710 Ho\n0.851676 0.925838 0.769710 Ho\n0.925838 0.851676 0.269710 Ho\n0.925838 0.074162 0.269710 Ho\n0.148324 0.074162 0.269710 Ho\n0.251717 0.503435 0.239449 Ho\n0.251717 0.748283 0.239449 Ho\n0.496565 0.748283 0.239449 Ho\n0.748283 0.496565 0.739449 Ho\n0.748283 0.251717 0.739449 Ho\n0.503435 0.251717 0.739449 Ho\n0.415552 0.831104 0.761319 Ho\n0.415552 0.584448 0.761319 Ho\n0.168896 0.584448 0.761319 Ho\n0.584448 0.168896 0.261319 Ho\n0.584448 0.415552 0.261319 Ho\n0.831104 0.415552 0.261319 Ho\n0.012648 0.338327 0.503998 Ho\n0.325679 0.987352 0.503998 Ho\n0.661673 0.674321 0.503998 Ho\n0.325679 0.338327 0.503998 Ho\n0.661673 0.987352 0.503998 Ho\n0.012648 0.674321 0.503998 Ho\n0.987352 0.661673 0.003998 Ho\n0.674321 0.012648 0.003998 Ho\n0.338327 0.325679 0.003998 Ho\n0.674321 0.661673 0.003998 Ho\n0.338327 0.012648 0.003998 Ho\n0.987352 0.325679 0.003998 Ho\n0.136029 0.272058 0.234111 Si\n0.136029 0.863971 0.234111 Si\n0.727942 0.863971 0.234111 Si\n0.863971 0.727942 0.734111 Si\n0.863971 0.136029 0.734111 Si\n0.272058 0.136029 0.734111 Si\n0.201766 0.403532 0.783675 Si\n0.201766 0.798234 0.783675 Si\n0.596468 0.798234 0.783675 Si\n0.798234 0.596468 0.283675 Si\n0.798234 0.201766 0.283675 Si\n0.403532 0.201766 0.283675 Si\n0.465717 0.931435 0.243200 Si\n0.465717 0.534283 0.243200 Si\n0.068565 0.534283 0.243200 Si\n0.534283 0.068565 0.743200 Si\n0.534283 0.465717 0.743200 Si\n0.931435 0.465717 0.743200 Si\n0.000000 0.000000 0.016616 C\n0.000000 0.000000 0.516616 C\n",
"nsites": 50,
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"elements": [
"Ho",
"Si",
"C"
],
"chemical_system": "C-Ho-Si",
"density": 7.776418281946062,
"density_atomic": 0.042748463723854484,
"volume": 1169.6326755269808,
"volume_molar": 14.087385219037772,
"formula_full": "Ho30 Si18 C2",
"formula_reduced": "Ho15Si9C",
"formula_anonymous": "AB9C15",
"energy": -285.76085023,
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"updated_at": "2021-11-28T01:34:40.109000Z",
"spacegroup": 186
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{
"id": "mp-774778",
"created_at": "2022-09-04T14:39:10.977017Z",
"structure_string": "Na10 Ni4 P4 C4 O28\n1.0\n8.406901 0.000000 0.000000\n-1.944395 8.190001 0.000000\n-3.104442 -3.867692 8.891561\nNa Ni P C O\n10 4 4 4 28\ndirect\n0.485799 0.973892 0.730891 Na\n0.725457 0.737718 0.730478 Na\n0.774105 0.750790 0.271055 Na\n0.056136 0.796537 0.084753 Na\n0.568556 0.309219 0.085542 Na\n0.941516 0.201346 0.921106 Na\n0.240743 0.252197 0.732673 Na\n0.004128 0.491438 0.732025 Na\n0.263148 0.256827 0.270542 Na\n0.509823 0.013997 0.264558 Na\n0.062185 0.814279 0.653504 Ni\n0.429652 0.684354 0.344546 Ni\n0.563327 0.311876 0.653054 Ni\n0.937528 0.192190 0.344820 Ni\n0.194741 0.945914 0.421742 P\n0.690939 0.441039 0.419904 P\n0.300998 0.554000 0.576085 P\n0.808105 0.056853 0.581672 P\n0.237184 0.987443 0.936121 C\n0.263967 0.513030 0.067117 C\n0.733471 0.488034 0.931707 C\n0.766823 0.012502 0.065428 C\n0.683032 0.932126 0.923475 O\n0.915169 0.978670 0.682245 O\n0.837471 0.588067 0.566327 O\n0.433582 0.684464 0.538566 O\n0.065711 0.823123 0.459671 O\n0.659843 0.906595 0.430985 O\n0.278688 0.838512 0.322564 O\n0.579859 0.521257 0.318702 O\n0.758269 0.323493 0.318234 O\n0.717784 0.964521 0.160772 O\n0.213679 0.458448 0.160236 O\n0.403594 0.658624 0.131822 O\n0.910338 0.153229 0.122971 O\n0.811632 0.573141 0.073360 O\n0.180351 0.429916 0.924821 O\n0.094649 0.844618 0.876665 O\n0.592485 0.341163 0.870134 O\n0.789890 0.536802 0.838328 O\n0.290328 0.041181 0.843875 O\n0.224832 0.665443 0.673207 O\n0.414082 0.478552 0.674575 O\n0.727368 0.162226 0.679797 O\n0.342403 0.091902 0.569800 O\n0.935661 0.185681 0.545044 O\n0.558716 0.314394 0.456698 O\n0.157389 0.406374 0.430205 O\n0.088658 0.021915 0.318604 O\n0.319262 0.073297 0.079321 O\n",
"nsites": 50,
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],
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"volume_molar": 7.373586821705714,
"formula_full": "Na10 Ni4 P4 C4 O28",
"formula_reduced": "Na5Ni2P2(CO7)2",
"formula_anonymous": "A2B2C2D5E14",
"energy": -340.97304562,
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"spacegroup": 1
},
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