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{
"id": "mp-780892",
"created_at": "2022-09-04T14:45:29.577979Z",
"structure_string": "Na8 Fe4 As2 C8 O32\n1.0\n0.000000 6.983699 7.225238\n6.933166 0.000000 7.225238\n6.933166 6.983699 0.000000\nNa Fe As C O\n8 4 2 8 32\ndirect\n0.963979 0.536021 0.963979 Na\n0.536040 0.963960 0.963960 Na\n0.286040 0.713960 0.713960 Na\n0.713979 0.286021 0.713979 Na\n0.536021 0.963979 0.536021 Na\n0.963960 0.536040 0.536040 Na\n0.713960 0.286040 0.286040 Na\n0.286021 0.713979 0.286021 Na\n0.125000 0.125000 0.125000 Fe\n0.125000 0.125000 0.625000 Fe\n0.125000 0.625000 0.125000 Fe\n0.625000 0.125000 0.125000 Fe\n0.500000 0.500000 0.500000 As\n0.750000 0.750000 0.750000 As\n0.917403 0.913382 0.904955 C\n0.336618 0.332597 0.985741 C\n0.904955 0.264259 0.917403 C\n0.264259 0.904955 0.913382 C\n0.985741 0.345045 0.336618 C\n0.345045 0.985741 0.332597 C\n0.913382 0.917403 0.264259 C\n0.332597 0.336618 0.345045 C\n0.947582 0.768969 0.014073 O\n0.288372 0.583972 0.563511 O\n0.030613 0.943669 0.766242 O\n0.306331 0.219387 0.990523 O\n0.766242 0.259477 0.030613 O\n0.223399 0.479316 0.980778 O\n0.563511 0.564145 0.288372 O\n0.583972 0.288372 0.564145 O\n0.316507 0.980778 0.479316 O\n0.259477 0.766242 0.943669 O\n0.481031 0.302418 0.980624 O\n0.564145 0.563511 0.583972 O\n0.014073 0.269376 0.947582 O\n0.269376 0.014073 0.768969 O\n0.770684 0.026601 0.933493 O\n0.980778 0.316507 0.223399 O\n0.269222 0.933493 0.026601 O\n0.479316 0.223399 0.316507 O\n0.980624 0.235927 0.481031 O\n0.235927 0.980624 0.302418 O\n0.685855 0.686489 0.666028 O\n0.768969 0.947582 0.269376 O\n0.990523 0.483758 0.306331 O\n0.933493 0.269222 0.770684 O\n0.666028 0.961628 0.685855 O\n0.686489 0.685855 0.961628 O\n0.026601 0.770684 0.269222 O\n0.483758 0.990523 0.219387 O\n0.943669 0.030613 0.259477 O\n0.219387 0.306331 0.483758 O\n0.961628 0.666028 0.686489 O\n0.302418 0.481031 0.235927 O\n",
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],
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"volume": 699.6796849747047,
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"formula_full": "Na8 Fe4 As2 C8 O32",
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"updated_at": "2021-11-28T01:36:59.784000Z",
"spacegroup": 70
},
{
"id": "mp-1183581",
"created_at": "2022-09-04T14:45:29.579864Z",
"structure_string": "Ca1 Tm1 Hg2\n1.0\n0.000000 3.717871 3.717871\n3.717871 0.000000 3.717871\n3.717871 3.717871 0.000000\nCa Tm Hg\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Ca\n0.500000 0.500000 0.500000 Tm\n0.750000 0.750000 0.750000 Hg\n0.250000 0.250000 0.250000 Hg\n",
"nsites": 4,
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"density": 9.858317706250835,
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"volume": 102.78102542764715,
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"formula_full": "Ca1 Tm1 Hg2",
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"spacegroup": 225
},
{
"id": "mp-1099799",
"created_at": "2022-09-04T14:45:29.582935Z",
"structure_string": "Sr16 Ca16 Ti4 Mn28 O80\n1.0\n-0.007829 -0.007498 11.043066\n11.233300 -0.006289 -0.007877\n-5.620583 15.708383 -5.527803\nSr Ca Ti Mn O\n16 16 4 28 80\ndirect\n0.309673 0.561219 0.610491 Sr\n0.806735 0.058112 0.607914 Sr\n0.806978 0.560751 0.610336 Sr\n0.197502 0.439133 0.388852 Sr\n0.199446 0.440611 0.891086 Sr\n0.697231 0.439379 0.388482 Sr\n0.698454 0.938238 0.387926 Sr\n0.698079 0.938965 0.889819 Sr\n0.058798 0.297257 0.608796 Sr\n0.059906 0.801385 0.609965 Sr\n0.558404 0.300579 0.610208 Sr\n0.557169 0.799517 0.609157 Sr\n0.446678 0.199628 0.388835 Sr\n0.446751 0.202437 0.888371 Sr\n0.948692 0.197509 0.388144 Sr\n0.946943 0.201429 0.889283 Sr\n0.305657 0.065815 0.109107 Ca\n0.305690 0.060044 0.603822 Ca\n0.310528 0.566352 0.109999 Ca\n0.805824 0.067816 0.109872 Ca\n0.803585 0.562622 0.110986 Ca\n0.198816 0.934892 0.393528 Ca\n0.195997 0.935655 0.891335 Ca\n0.695477 0.434825 0.892398 Ca\n0.055920 0.292578 0.108846 Ca\n0.059337 0.795124 0.109570 Ca\n0.555979 0.295388 0.107753 Ca\n0.551227 0.793168 0.109018 Ca\n0.447766 0.706249 0.393660 Ca\n0.442370 0.701328 0.891854 Ca\n0.951471 0.706767 0.393100 Ca\n0.950333 0.705878 0.893861 Ca\n0.008224 0.000167 0.002954 Ti\n0.006525 0.504425 0.005123 Ti\n0.502684 0.998832 0.999455 Ti\n0.754077 0.748568 0.002077 Ti\n0.006092 0.996651 0.497747 Mn\n0.003670 0.500257 0.498596 Mn\n0.503078 0.998723 0.498592 Mn\n0.506010 0.500583 0.002295 Mn\n0.504477 0.501310 0.499474 Mn\n0.255933 0.251532 0.002875 Mn\n0.254104 0.248061 0.497895 Mn\n0.255586 0.752150 0.001985 Mn\n0.255142 0.750234 0.498699 Mn\n0.756407 0.252069 0.003167 Mn\n0.754411 0.249654 0.499542 Mn\n0.754910 0.748166 0.498725 Mn\n0.108164 0.091162 0.246859 Mn\n0.112120 0.095028 0.749651 Mn\n0.109634 0.599035 0.248875 Mn\n0.111094 0.599681 0.750692 Mn\n0.607138 0.092900 0.244340 Mn\n0.606595 0.098301 0.747281 Mn\n0.608982 0.595596 0.248868 Mn\n0.614498 0.598690 0.754806 Mn\n0.357585 0.405317 0.248844 Mn\n0.364175 0.403023 0.750805 Mn\n0.356387 0.901662 0.250102 Mn\n0.361201 0.904047 0.750316 Mn\n0.860165 0.405333 0.249472 Mn\n0.861296 0.407682 0.755701 Mn\n0.860859 0.899521 0.245951 Mn\n0.866296 0.902101 0.751664 Mn\n0.127849 0.116351 0.491485 O\n0.127025 0.118514 0.990904 O\n0.120786 0.623449 0.488472 O\n0.121820 0.625380 0.990290 O\n0.623307 0.121046 0.492101 O\n0.625204 0.120326 0.994396 O\n0.621100 0.622478 0.488316 O\n0.627859 0.623415 0.988299 O\n0.134109 0.384236 0.015256 O\n0.132217 0.377108 0.506654 O\n0.137445 0.881425 0.013599 O\n0.136613 0.880568 0.507918 O\n0.640456 0.378270 0.013784 O\n0.630544 0.378300 0.505205 O\n0.639078 0.879794 0.015958 O\n0.628383 0.874328 0.503187 O\n0.371469 0.114658 0.490628 O\n0.374424 0.113455 0.991325 O\n0.375215 0.621290 0.487778 O\n0.374781 0.628188 0.993059 O\n0.877203 0.118086 0.492610 O\n0.877944 0.119903 0.993903 O\n0.875264 0.621142 0.489211 O\n0.875789 0.617818 0.987358 O\n0.383545 0.379853 0.014666 O\n0.381953 0.379414 0.506805 O\n0.387939 0.882998 0.014235 O\n0.381116 0.882432 0.507549 O\n0.885938 0.387774 0.013906 O\n0.881889 0.379888 0.506053 O\n0.890844 0.883770 0.015120 O\n0.884165 0.876516 0.504442 O\n0.081762 0.091578 0.128352 O\n0.080449 0.080964 0.633613 O\n0.074627 0.596994 0.127325 O\n0.073034 0.585077 0.634105 O\n0.577445 0.091792 0.130034 O\n0.573498 0.083335 0.631508 O\n0.581133 0.598197 0.137302 O\n0.575309 0.585210 0.633251 O\n0.437752 0.414854 0.363423 O\n0.444850 0.411797 0.864917 O\n0.439559 0.910541 0.365382 O\n0.450932 0.907480 0.875424 O\n0.938178 0.414918 0.364511 O\n0.946079 0.415535 0.872448 O\n0.947857 0.906260 0.367297 O\n0.950303 0.908494 0.874490 O\n0.334802 0.289007 0.140226 O\n0.326580 0.293980 0.635733 O\n0.329440 0.789078 0.139999 O\n0.321646 0.792822 0.628444 O\n0.838345 0.291376 0.140536 O\n0.825868 0.305469 0.640208 O\n0.832154 0.778470 0.125820 O\n0.823677 0.796988 0.630414 O\n0.188264 0.199422 0.365169 O\n0.189422 0.204733 0.862107 O\n0.198343 0.710849 0.369407 O\n0.195514 0.711760 0.861885 O\n0.686128 0.193357 0.359249 O\n0.687730 0.208096 0.860884 O\n0.693501 0.696959 0.363876 O\n0.706066 0.713267 0.875441 O\n0.424587 0.062245 0.241642 O\n0.427284 0.071260 0.743661 O\n0.429721 0.572331 0.248650 O\n0.432964 0.571094 0.758403 O\n0.924491 0.067340 0.240573 O\n0.937298 0.069643 0.750241 O\n0.924112 0.568433 0.248550 O\n0.938384 0.574502 0.759117 O\n0.179504 0.424545 0.240927 O\n0.185705 0.438379 0.751218 O\n0.178840 0.921659 0.248440 O\n0.183344 0.936418 0.759573 O\n0.674644 0.426370 0.240752 O\n0.686278 0.430708 0.758755 O\n0.673833 0.929284 0.240480 O\n0.686556 0.943842 0.751965 O\n",
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],
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"density": 4.307729601256873,
"density_atomic": 0.0739307553020124,
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"formula_full": "Sr16 Ca16 Ti4 Mn28 O80",
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"energy": -1129.13615259,
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"spacegroup": 1
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{
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"structure_string": "Cs1 Fe2 P2\n1.0\n-1.918830 1.918830 7.150023\n1.918830 -1.918830 7.150023\n1.918830 1.918830 -7.150023\nCs Fe P\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Cs\n0.750000 0.250000 0.500000 Fe\n0.250000 0.750000 0.500000 Fe\n0.324467 0.324467 0.000000 P\n0.675533 0.675533 0.000000 P\n",
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{
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"structure_string": "Be15 Nb6 Cu8\n1.0\n0.000000 5.418852 5.418852\n5.418852 0.000000 5.418852\n5.418852 5.418852 0.000000\nBe Nb Cu\n15 6 8\ndirect\n0.326599 0.326599 0.326599 Be\n0.673401 0.673401 0.673401 Be\n0.326599 0.326599 0.020204 Be\n0.326599 0.020204 0.326599 Be\n0.673401 0.673401 0.979796 Be\n0.673401 0.979796 0.673401 Be\n0.020204 0.326599 0.326599 Be\n0.979796 0.673401 0.673401 Be\n0.500000 0.000000 0.000000 Be\n0.000000 0.500000 0.500000 Be\n0.000000 0.500000 0.000000 Be\n0.500000 0.000000 0.500000 Be\n0.000000 0.000000 0.500000 Be\n0.500000 0.500000 0.000000 Be\n0.000000 0.000000 0.000000 Be\n0.693064 0.306936 0.306936 Nb\n0.306936 0.693064 0.693064 Nb\n0.306936 0.693064 0.306936 Nb\n0.693064 0.306936 0.693064 Nb\n0.306936 0.306936 0.693064 Nb\n0.693064 0.693064 0.306936 Nb\n0.122560 0.122560 0.122560 Cu\n0.877440 0.877440 0.877440 Cu\n0.122560 0.122560 0.632320 Cu\n0.122560 0.632320 0.122560 Cu\n0.877440 0.877440 0.367680 Cu\n0.877440 0.367680 0.877440 Cu\n0.632320 0.122560 0.122560 Cu\n0.367680 0.877440 0.877440 Cu\n",
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{
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"structure_string": "Na2 Ho2 B2 O10\n1.0\n4.162659 0.000000 -1.989583\n-4.505163 0.000000 -4.437528\n0.000000 6.831082 0.000000\nNa Ho B O\n2 2 2 10\ndirect\n0.500000 0.500000 0.500000 Na\n0.500000 0.500000 0.000000 Na\n0.146241 0.915950 0.250000 Ho\n0.853759 0.084050 0.750000 Ho\n0.094848 0.704998 0.750000 B\n0.905152 0.295002 0.250000 B\n0.009904 0.805153 0.925676 O\n0.990096 0.194847 0.425676 O\n0.990096 0.194847 0.074324 O\n0.009904 0.805153 0.574324 O\n0.931025 0.462987 0.750000 O\n0.068975 0.537013 0.250000 O\n0.424727 0.757721 0.750000 O\n0.575273 0.242279 0.250000 O\n0.396537 0.162111 0.750000 O\n0.603463 0.837889 0.250000 O\n",
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{
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"structure_string": "Y1 Zn1\n1.0\n3.585441 0.000000 0.000000\n0.000000 3.585441 0.000000\n0.000000 0.000000 3.585441\nY Zn\n1 1\ndirect\n0.000000 0.000000 0.000000 Y\n0.500000 0.500000 0.500000 Zn\n",
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{
"id": "mp-1182718",
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"structure_string": "Fe2 Bi2 O6\n1.0\n11.516842 12.585135 0.000000\n-11.516842 12.585135 0.000000\n0.000000 4.463521 9.770188\nFe Bi O\n2 2 6\ndirect\n0.544955 0.544934 0.272533 Fe\n0.544934 0.544955 0.772533 Fe\n0.004085 0.000846 0.501106 Bi\n0.000846 0.004085 0.001106 Bi\n0.411253 0.104117 0.751390 O\n0.104117 0.411253 0.251390 O\n0.006109 0.411211 0.947716 O\n0.005460 0.099789 0.060445 O\n0.099789 0.005460 0.560445 O\n0.411211 0.006109 0.447716 O\n",
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"formula_full": "Fe2 Bi2 O6",
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"formula_anonymous": "ABC3",
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