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{
"id": "mp-567280",
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"structure_string": "Yb20 Bi12\n1.0\n8.434995 0.000000 0.000000\n0.000000 9.780986 0.000000\n0.000000 0.000000 12.749778\nYb Bi\n20 12\ndirect\n0.804082 0.543668 0.074490 Yb\n0.818054 0.250000 0.769892 Yb\n0.035322 0.750000 0.504824 Yb\n0.348134 0.250000 0.710525 Yb\n0.195918 0.043668 0.925510 Yb\n0.535322 0.250000 0.995176 Yb\n0.848134 0.750000 0.789475 Yb\n0.318054 0.750000 0.730108 Yb\n0.304082 0.456332 0.425510 Yb\n0.681946 0.250000 0.269892 Yb\n0.464678 0.750000 0.004824 Yb\n0.695918 0.543668 0.574490 Yb\n0.964678 0.250000 0.495176 Yb\n0.151866 0.250000 0.210525 Yb\n0.181946 0.750000 0.230108 Yb\n0.195918 0.456332 0.925510 Yb\n0.804082 0.956332 0.074490 Yb\n0.695918 0.956332 0.574490 Yb\n0.304082 0.043668 0.425510 Yb\n0.651866 0.750000 0.289475 Yb\n0.065920 0.012707 0.671258 Bi\n0.934080 0.987293 0.328742 Bi\n0.065920 0.487293 0.671258 Bi\n0.421076 0.750000 0.483237 Bi\n0.565920 0.987293 0.828742 Bi\n0.434080 0.012707 0.171258 Bi\n0.578924 0.250000 0.516763 Bi\n0.434080 0.487293 0.171258 Bi\n0.565920 0.512707 0.828742 Bi\n0.078924 0.750000 0.983237 Bi\n0.921076 0.250000 0.016763 Bi\n0.934080 0.512707 0.328742 Bi\n",
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"spacegroup": 62
},
{
"id": "mp-1174924",
"created_at": "2022-09-04T14:42:29.551212Z",
"structure_string": "Li7 Mn2 Co3 O12\n1.0\n5.095191 0.000000 0.000000\n-0.058113 5.875597 0.000000\n-2.412078 -1.650049 7.138135\nLi Mn Co O\n7 2 3 12\ndirect\n0.499191 0.251269 0.000351 Li\n0.493055 0.406009 0.662749 Li\n0.495524 0.749725 0.998644 Li\n0.502169 0.924319 0.661326 Li\n0.506678 0.083585 0.337636 Li\n0.503767 0.580633 0.335618 Li\n0.000250 0.166370 0.667539 Li\n0.997618 0.003605 0.997305 Mn\n0.996674 0.670076 0.666196 Mn\n0.000137 0.328997 0.339087 Co\n0.999844 0.498855 0.997420 Co\n0.005829 0.843902 0.343612 Co\n0.771306 0.036663 0.164020 O\n0.778852 0.212736 0.857857 O\n0.787445 0.545142 0.168261 O\n0.765396 0.730270 0.827112 O\n0.769387 0.855454 0.504060 O\n0.774364 0.389402 0.499380 O\n0.212900 0.476188 0.829644 O\n0.230975 0.625258 0.508746 O\n0.219281 0.948360 0.834147 O\n0.241678 0.112117 0.487311 O\n0.234924 0.271638 0.166936 O\n0.212754 0.789428 0.145041 O\n",
"nsites": 24,
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"elements": [
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"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.0970660852762935,
"density_atomic": 0.1123088590497766,
"volume": 213.69641008785354,
"volume_molar": 5.362124422732242,
"formula_full": "Li7 Mn2 Co3 O12",
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"energy": -157.82034584,
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"updated_at": "2021-11-28T01:35:49.521000Z",
"spacegroup": 1
},
{
"id": "mp-1041633",
"created_at": "2022-09-04T14:42:29.552341Z",
"structure_string": "Ca6 Ta12 Cu6 O42\n1.0\n8.988141 0.000000 0.000000\n0.000000 10.833602 0.000000\n0.000000 0.726883 10.902377\nCa Ta Cu O\n6 12 6 42\ndirect\n0.442548 0.573598 0.840043 Ca\n0.945817 0.750000 0.500000 Ca\n0.442548 0.926402 0.159957 Ca\n0.054183 0.250000 0.500000 Ca\n0.557452 0.426402 0.159957 Ca\n0.557452 0.073598 0.840043 Ca\n0.197723 0.290181 0.831712 Ta\n0.751375 0.381667 0.838815 Ta\n0.248625 0.881667 0.838815 Ta\n0.802277 0.790181 0.831712 Ta\n0.304657 0.966219 0.524830 Ta\n0.751375 0.118333 0.161185 Ta\n0.695343 0.466219 0.524830 Ta\n0.248625 0.618333 0.161185 Ta\n0.304657 0.533781 0.475170 Ta\n0.695343 0.033781 0.475170 Ta\n0.802277 0.709819 0.168288 Ta\n0.197723 0.209819 0.168288 Ta\n0.925061 0.410732 0.199513 Cu\n0.074939 0.589268 0.800487 Cu\n0.428366 0.250000 0.500000 Cu\n0.925061 0.089268 0.800487 Cu\n0.571634 0.750000 0.500000 Cu\n0.074939 0.910732 0.199513 Cu\n0.770886 0.961283 0.798917 O\n0.770322 0.290670 0.163778 O\n0.855669 0.750000 0.000000 O\n0.873779 0.106103 0.488868 O\n0.382823 0.570685 0.047026 O\n0.936930 0.714760 0.727965 O\n0.355935 0.943110 0.696711 O\n0.126221 0.606103 0.488868 O\n0.728629 0.867985 0.528397 O\n0.382823 0.929315 0.952974 O\n0.728629 0.632015 0.471603 O\n0.443609 0.884444 0.430649 O\n0.929921 0.036348 0.154154 O\n0.063070 0.214760 0.727965 O\n0.644065 0.056890 0.303289 O\n0.355935 0.556890 0.303289 O\n0.936930 0.785240 0.272035 O\n0.617177 0.429315 0.952974 O\n0.229114 0.461283 0.798917 O\n0.556391 0.115556 0.569351 O\n0.378750 0.278531 0.187233 O\n0.271371 0.132015 0.471603 O\n0.070079 0.536348 0.154154 O\n0.271371 0.367985 0.528397 O\n0.873779 0.393897 0.511132 O\n0.556391 0.384444 0.430649 O\n0.126221 0.893897 0.511132 O\n0.621250 0.778531 0.187233 O\n0.621250 0.721469 0.812767 O\n0.070079 0.963652 0.845846 O\n0.063070 0.285240 0.272035 O\n0.770886 0.538717 0.201083 O\n0.144331 0.250000 0.000000 O\n0.229678 0.790670 0.163778 O\n0.617177 0.070685 0.047026 O\n0.929921 0.463652 0.845846 O\n0.229114 0.038717 0.201083 O\n0.770322 0.209330 0.836222 O\n0.443609 0.615556 0.569351 O\n0.644065 0.443110 0.696711 O\n0.229678 0.709330 0.836222 O\n0.378750 0.221469 0.812767 O\n",
"nsites": 66,
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"elements": [
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"Ta",
"Cu",
"O"
],
"chemical_system": "Ca-Cu-O-Ta",
"density": 5.420010011300293,
"density_atomic": 0.06216987390250263,
"volume": 1061.607429082194,
"volume_molar": 9.686589954234378,
"formula_full": "Ca6 Ta12 Cu6 O42",
"formula_reduced": "CaTa2CuO7",
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"energy": -575.5032086,
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"updated_at": "2021-11-28T01:35:50.168000Z",
"spacegroup": 13
},
{
"id": "mp-1217028",
"created_at": "2022-09-04T14:42:39.444770Z",
"structure_string": "Ti1 B2 Mo1\n1.0\n1.589974 -4.227824 0.000000\n1.589974 4.227824 0.000000\n0.000000 0.000000 3.087708\nTi B Mo\n1 2 1\ndirect\n0.853034 0.146966 0.000000 Ti\n0.441699 0.558301 0.500000 B\n0.559434 0.440566 0.000000 B\n0.145833 0.854167 0.500000 Mo\n",
"nsites": 4,
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"elements": [
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"density": 6.617403257746276,
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"volume": 41.51195061703522,
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"formula_full": "Ti1 B2 Mo1",
"formula_reduced": "TiB2Mo",
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"energy": -35.36050188,
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{
"id": "mp-8986",
"created_at": "2022-09-04T14:42:29.532746Z",
"structure_string": "Ba8 Gd4 C8 O24 F12\n1.0\n7.102977 0.000000 0.000000\n0.000000 9.655974 0.000000\n0.000000 0.000000 11.959482\nBa Gd C O F\n8 4 8 24 12\ndirect\n0.761721 0.379970 0.428693 Ba\n0.761721 0.620030 0.071307 Ba\n0.738279 0.879970 0.571307 Ba\n0.738279 0.120030 0.928693 Ba\n0.261721 0.879970 0.071307 Ba\n0.261721 0.120030 0.428693 Ba\n0.238279 0.379970 0.928693 Ba\n0.238279 0.620030 0.571307 Ba\n0.727444 0.000000 0.250000 Gd\n0.772556 0.500000 0.750000 Gd\n0.272556 0.000000 0.750000 Gd\n0.227444 0.500000 0.250000 Gd\n0.520641 0.305859 0.178659 C\n0.520641 0.694141 0.321341 C\n0.979359 0.805859 0.821341 C\n0.979359 0.194141 0.678659 C\n0.479359 0.694141 0.821341 C\n0.479359 0.305859 0.678659 C\n0.020641 0.194141 0.178659 C\n0.020641 0.805859 0.321341 C\n0.618547 0.203108 0.143849 O\n0.618547 0.796892 0.356151 O\n0.881453 0.703108 0.856151 O\n0.881453 0.296892 0.643849 O\n0.381453 0.796892 0.856151 O\n0.381453 0.203108 0.643849 O\n0.118547 0.296892 0.143849 O\n0.118547 0.703108 0.356151 O\n0.478510 0.409112 0.112748 O\n0.478510 0.590888 0.387252 O\n0.021490 0.909112 0.887252 O\n0.021490 0.090888 0.612748 O\n0.521490 0.590888 0.887252 O\n0.521490 0.409112 0.612748 O\n0.978510 0.090888 0.112748 O\n0.978510 0.909112 0.387252 O\n0.959243 0.813290 0.218150 O\n0.959243 0.186710 0.281850 O\n0.540757 0.313290 0.781850 O\n0.540757 0.686710 0.718150 O\n0.040757 0.186710 0.781850 O\n0.040757 0.813290 0.718150 O\n0.459243 0.686710 0.218150 O\n0.459243 0.313290 0.281850 O\n0.897225 0.500000 0.250000 F\n0.602775 0.000000 0.750000 F\n0.102775 0.500000 0.750000 F\n0.397225 0.000000 0.250000 F\n0.649185 0.904763 0.075724 F\n0.649185 0.095237 0.424276 F\n0.850815 0.404763 0.924276 F\n0.850815 0.595237 0.575724 F\n0.350815 0.095237 0.924276 F\n0.350815 0.904763 0.575724 F\n0.149185 0.595237 0.075724 F\n0.149185 0.404763 0.424276 F\n",
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"spacegroup": 60
},
{
"id": "mp-1245004",
"created_at": "2022-09-04T14:42:29.535253Z",
"structure_string": "Zn50 S50\n1.0\n13.184034 0.715794 1.023512\n0.663641 13.734512 0.667657\n0.984698 0.644465 13.050411\nZn S\n50 50\ndirect\n0.479308 0.565215 0.762183 Zn\n0.441509 0.127470 0.798125 Zn\n0.629888 0.335237 0.849969 Zn\n0.488521 0.091091 0.610880 Zn\n0.022149 0.903858 0.324302 Zn\n0.875645 0.626282 0.511673 Zn\n0.988086 0.129035 0.946503 Zn\n0.696486 0.715181 0.991084 Zn\n0.014557 0.340773 0.963649 Zn\n0.131358 0.168696 0.775613 Zn\n0.559455 0.325643 0.337199 Zn\n0.707566 0.513882 0.881925 Zn\n0.472999 0.009411 0.012786 Zn\n0.007230 0.147825 0.208340 Zn\n0.134827 0.670690 0.392135 Zn\n0.617486 0.318661 0.127406 Zn\n0.361693 0.251201 0.579340 Zn\n0.837621 0.996496 0.260596 Zn\n0.639355 0.014997 0.067820 Zn\n0.056886 0.953633 0.642194 Zn\n0.369385 0.788980 0.387429 Zn\n0.603916 0.888415 0.290044 Zn\n0.925257 0.087469 0.474477 Zn\n0.522853 0.920469 0.549648 Zn\n0.254024 0.302262 0.345553 Zn\n0.179247 0.089013 0.948046 Zn\n0.035277 0.798066 0.907192 Zn\n0.682577 0.463368 0.641323 Zn\n0.542725 0.271383 0.590762 Zn\n0.624753 0.948949 0.870521 Zn\n0.273406 0.694884 0.184074 Zn\n0.212172 0.666565 0.673899 Zn\n0.499736 0.950770 0.753460 Zn\n0.806888 0.443499 0.150150 Zn\n0.464221 0.238511 0.215130 Zn\n0.733613 0.709242 0.674537 Zn\n0.765059 0.413291 0.383385 Zn\n0.951017 0.469328 0.704379 Zn\n0.130930 0.428242 0.583878 Zn\n0.610978 0.551300 0.101237 Zn\n0.335310 0.531505 0.410691 Zn\n0.990710 0.320317 0.588138 Zn\n0.241725 0.428816 0.814352 Zn\n0.837797 0.849306 0.398695 Zn\n0.270285 0.214404 0.111727 Zn\n0.613798 0.660629 0.407578 Zn\n0.032464 0.526648 0.288456 Zn\n0.139074 0.527047 0.000432 Zn\n0.305441 0.819039 0.973987 Zn\n0.256563 0.902830 0.744547 Zn\n0.610082 0.645908 0.801340 S\n0.869311 0.146382 0.326713 S\n0.454624 0.920799 0.392830 S\n0.868998 0.869265 0.944442 S\n0.320196 0.364290 0.120100 S\n0.318651 0.159605 0.272459 S\n0.637011 0.467917 0.258329 S\n0.106187 0.703189 0.042654 S\n0.588837 0.180081 0.913970 S\n0.187984 0.582527 0.541456 S\n0.416187 0.830426 0.699632 S\n0.722016 0.079987 0.904861 S\n0.386695 0.362663 0.419417 S\n0.183290 0.920028 0.919809 S\n0.306284 0.584016 0.789209 S\n0.694740 0.798404 0.518050 S\n0.084940 0.986250 0.165540 S\n0.917997 0.411871 0.270739 S\n0.338343 0.122924 0.970595 S\n0.964826 0.682887 0.362821 S\n0.865260 0.267146 0.953765 S\n0.762276 0.820569 0.859715 S\n0.960579 0.082287 0.736577 S\n0.009722 0.592264 0.114684 S\n0.565945 0.435316 0.997151 S\n0.200713 0.057399 0.647924 S\n0.675049 0.280370 0.454685 S\n0.099880 0.365881 0.430048 S\n0.785358 0.401654 0.762614 S\n0.732913 0.545884 0.487759 S\n0.799379 0.274310 0.109834 S\n0.794780 0.563387 0.005901 S\n0.682910 0.734923 0.245316 S\n0.440952 0.642515 0.451871 S\n0.217526 0.807887 0.315169 S\n0.097393 0.233916 0.078239 S\n0.571147 0.722611 0.139565 S\n0.225046 0.312908 0.697808 S\n0.902269 0.176914 0.618638 S\n0.955330 0.998258 0.086634 S\n0.223741 0.552549 0.277516 S\n0.115255 0.805106 0.729302 S\n0.323905 0.098143 0.536671 S\n0.670404 0.032129 0.227529 S\n0.902572 0.639837 0.674111 S\n0.531817 0.401240 0.715378 S\n0.059854 0.472463 0.860229 S\n0.982603 0.928346 0.502014 S\n0.302971 0.454470 0.983301 S\n0.397011 0.701383 0.043349 S\n",
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},
{
"id": "mp-1516204",
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