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{
"id": "mp-1983384",
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"formula_full": "Ca12 Co4 Rh4 O24",
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{
"id": "mp-1038613",
"created_at": "2022-09-04T14:40:01.809751Z",
"structure_string": "Ba1 Mg30 Bi1 O32\n1.0\n8.748420 0.000000 0.000000\n0.000000 8.748420 0.000000\n0.000000 0.000000 8.910268\nBa Mg Bi O\n1 30 1 32\ndirect\n0.000000 0.000000 0.000000 Ba\n0.000000 0.500000 0.000000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.000000 0.265100 0.249362 Mg\n0.000000 0.265100 0.750638 Mg\n0.000000 0.734900 0.249362 Mg\n0.000000 0.734900 0.750638 Mg\n0.500000 0.252711 0.249758 Mg\n0.500000 0.252711 0.750242 Mg\n0.500000 0.747289 0.249758 Mg\n0.500000 0.747289 0.750242 Mg\n0.265100 0.000000 0.249362 Mg\n0.265100 0.000000 0.750638 Mg\n0.252711 0.500000 0.249758 Mg\n0.252711 0.500000 0.750242 Mg\n0.734900 0.000000 0.249362 Mg\n0.734900 0.000000 0.750638 Mg\n0.747289 0.500000 0.249758 Mg\n0.747289 0.500000 0.750242 Mg\n0.258862 0.258862 0.000000 Mg\n0.258106 0.258106 0.500000 Mg\n0.258862 0.741138 0.000000 Mg\n0.258106 0.741894 0.500000 Mg\n0.741138 0.258862 0.000000 Mg\n0.741894 0.258106 0.500000 Mg\n0.741138 0.741138 0.000000 Mg\n0.741894 0.741894 0.500000 Mg\n0.000000 0.000000 0.500000 Bi\n0.280041 0.000000 0.000000 O\n0.268978 0.000000 0.500000 O\n0.256451 0.500000 0.000000 O\n0.253892 0.500000 0.500000 O\n0.719959 0.000000 0.000000 O\n0.731022 0.000000 0.500000 O\n0.743549 0.500000 0.000000 O\n0.746108 0.500000 0.500000 O\n0.249248 0.249248 0.250417 O\n0.249248 0.249248 0.749583 O\n0.249248 0.750752 0.250417 O\n0.249248 0.750752 0.749583 O\n0.750752 0.249248 0.250417 O\n0.750752 0.249248 0.749583 O\n0.750752 0.750752 0.250417 O\n0.750752 0.750752 0.749583 O\n0.000000 0.000000 0.258324 O\n0.000000 0.000000 0.741676 O\n0.000000 0.500000 0.254206 O\n0.000000 0.500000 0.745794 O\n0.500000 0.000000 0.254206 O\n0.500000 0.000000 0.745794 O\n0.500000 0.500000 0.251474 O\n0.500000 0.500000 0.748526 O\n0.000000 0.280041 0.000000 O\n0.000000 0.268978 0.500000 O\n0.000000 0.719959 0.000000 O\n0.000000 0.731022 0.500000 O\n0.500000 0.256451 0.000000 O\n0.500000 0.253892 0.500000 O\n0.500000 0.743549 0.000000 O\n0.500000 0.746108 0.500000 O\n",
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"formula_full": "Ba1 Mg30 Bi1 O32",
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"updated_at": "2021-11-28T01:34:46.033000Z",
"spacegroup": 123
},
{
"id": "mp-541743",
"created_at": "2022-09-04T14:40:02.069178Z",
"structure_string": "Ba6 Yb2 Ru4 O18\n1.0\n2.983349 -5.167313 0.000000\n2.983349 5.167313 0.000000\n0.000000 0.000000 14.446568\nBa Yb Ru O\n6 2 4 18\ndirect\n0.000000 0.000000 0.250000 Ba\n0.000000 0.000000 0.750000 Ba\n0.333333 0.666667 0.907753 Ba\n0.666667 0.333333 0.407753 Ba\n0.666667 0.333333 0.092247 Ba\n0.333333 0.666667 0.592247 Ba\n0.000000 0.000000 0.000000 Yb\n0.000000 0.000000 0.500000 Yb\n0.333333 0.666667 0.163837 Ru\n0.666667 0.333333 0.663837 Ru\n0.666667 0.333333 0.836163 Ru\n0.333333 0.666667 0.336163 Ru\n0.492053 0.984106 0.250000 O\n0.507947 0.492053 0.750000 O\n0.984106 0.492053 0.750000 O\n0.015894 0.507947 0.250000 O\n0.492053 0.507947 0.250000 O\n0.507947 0.015894 0.750000 O\n0.178465 0.356929 0.410257 O\n0.821535 0.178465 0.910257 O\n0.356929 0.178465 0.910257 O\n0.643071 0.821535 0.410257 O\n0.178465 0.821535 0.410257 O\n0.821535 0.643071 0.589743 O\n0.821535 0.178465 0.589743 O\n0.821535 0.643071 0.910257 O\n0.356929 0.178465 0.589743 O\n0.643071 0.821535 0.089743 O\n0.178465 0.356929 0.089743 O\n0.178465 0.821535 0.089743 O\n",
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"density": 6.94285093065268,
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"volume": 445.4136395343883,
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"formula_full": "Ba6 Yb2 Ru4 O18",
"formula_reduced": "Ba3YbRu2O9",
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"energy": -216.9256486,
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},
{
"id": "mp-1217644",
"created_at": "2022-09-04T14:40:02.286115Z",
"structure_string": "Tb3 Mn3 Ga2 Si1\n1.0\n3.505713 -6.072074 0.000000\n3.505713 6.072074 0.000000\n0.000000 0.000000 4.180600\nTb Mn Ga Si\n3 3 2 1\ndirect\n0.336286 0.249065 0.500000 Tb\n0.912779 0.663714 0.500000 Tb\n0.750935 0.087221 0.500000 Tb\n0.344763 0.908168 0.000000 Mn\n0.563406 0.655237 0.000000 Mn\n0.091832 0.436594 0.000000 Mn\n0.333333 0.666667 0.500000 Ga\n0.000000 0.000000 0.000000 Ga\n0.666667 0.333333 0.000000 Si\n",
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"Ga",
"Si"
],
"chemical_system": "Ga-Mn-Si-Tb",
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"volume": 177.98443596176082,
"volume_molar": 11.909414738343663,
"formula_full": "Tb3 Mn3 Ga2 Si1",
"formula_reduced": "Tb3Mn3Ga2Si",
"formula_anonymous": "AB2C3D3",
"energy": -55.81280816,
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"updated_at": "2021-11-28T01:34:45.037000Z",
"spacegroup": 174
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{
"id": "mp-1247615",
"created_at": "2022-09-04T14:40:01.994341Z",
"structure_string": "Ca16 Mn12 Cr4 O44\n1.0\n-0.025575 0.011105 5.424771\n10.837399 -0.043805 -0.053258\n-0.059337 15.496839 0.031752\nCa Mn Cr O\n16 12 4 44\ndirect\n0.011001 0.998040 0.109220 Ca\n0.994647 0.016433 0.629752 Ca\n0.965699 0.542103 0.126843 Ca\n0.997198 0.523103 0.624068 Ca\n0.999906 0.496703 0.390666 Ca\n0.000727 0.497484 0.857719 Ca\n0.007029 0.964146 0.386299 Ca\n0.014454 0.970723 0.874063 Ca\n0.509899 0.236044 0.397803 Ca\n0.506878 0.226389 0.873396 Ca\n0.499110 0.730195 0.385587 Ca\n0.500682 0.739924 0.862970 Ca\n0.467127 0.221298 0.112231 Ca\n0.517839 0.268780 0.631657 Ca\n0.505889 0.779632 0.118212 Ca\n0.510628 0.771374 0.625345 Ca\n0.503833 0.000750 0.502550 Mn\n0.470728 0.506589 0.986790 Mn\n0.504484 0.497153 0.504197 Mn\n0.012792 0.248353 0.511592 Mn\n0.994672 0.743932 0.997572 Mn\n0.005045 0.749578 0.503216 Mn\n0.011442 0.251942 0.754446 Mn\n0.004624 0.752130 0.250247 Mn\n0.003549 0.751421 0.747193 Mn\n0.503779 0.002850 0.750565 Mn\n0.498922 0.514677 0.253544 Mn\n0.508117 0.500385 0.746548 Mn\n0.508262 0.993323 0.994845 Cr\n0.019941 0.238977 0.995629 Cr\n0.880604 0.266939 0.233616 Cr\n0.529072 0.985625 0.255260 Cr\n0.213729 0.109157 0.779033 O\n0.167873 0.582788 0.257836 O\n0.226498 0.612073 0.764495 O\n0.695631 0.392609 0.183586 O\n0.800276 0.397861 0.728371 O\n0.847499 0.918674 0.237784 O\n0.784939 0.893459 0.729647 O\n0.613804 0.168468 0.248839 O\n0.712442 0.148478 0.735287 O\n0.702189 0.661379 0.224729 O\n0.719174 0.644074 0.725626 O\n0.298713 0.358444 0.775031 O\n0.305556 0.851362 0.279361 O\n0.283546 0.861492 0.769661 O\n0.282716 0.357812 0.485818 O\n0.329629 0.348670 0.999621 O\n0.291566 0.858088 0.480890 O\n0.290759 0.841165 0.977617 O\n0.725331 0.142692 0.014459 O\n0.713318 0.148148 0.520550 O\n0.690473 0.629890 0.028519 O\n0.717930 0.641238 0.520134 O\n0.792766 0.391229 0.515502 O\n0.790613 0.883753 0.016285 O\n0.792637 0.895577 0.519713 O\n0.215186 0.109220 0.475534 O\n0.217278 0.098557 0.982004 O\n0.225911 0.609552 0.484552 O\n0.158206 0.584786 0.991867 O\n0.584135 0.016955 0.380323 O\n0.589732 0.005557 0.871137 O\n0.562048 0.489594 0.377191 O\n0.578041 0.515644 0.869841 O\n0.424797 0.486157 0.626347 O\n0.437858 0.996456 0.129495 O\n0.423738 0.994665 0.626003 O\n0.055944 0.225329 0.137815 O\n0.088171 0.235125 0.635181 O\n0.080616 0.749605 0.124849 O\n0.078859 0.746123 0.624651 O\n0.021066 0.289612 0.333326 O\n0.927343 0.283753 0.882794 O\n0.928895 0.747017 0.376069 O\n0.927716 0.745950 0.873849 O\n",
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"formula_full": "Ca16 Mn12 Cr4 O44",
"formula_reduced": "Ca4Mn3CrO11",
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{
"id": "mp-1209630",
"created_at": "2022-09-04T14:40:02.086154Z",
"structure_string": "Sr12 Dy8 B16 O48\n1.0\n7.388700 0.000000 0.000000\n0.000000 8.729769 0.000000\n0.000000 0.000000 16.360081\nSr Dy B O\n12 8 16 48\ndirect\n0.029032 0.331603 0.457795 Sr\n0.970968 0.668397 0.957795 Sr\n0.529032 0.168397 0.457795 Sr\n0.470968 0.831603 0.957795 Sr\n0.184029 0.849258 0.413653 Sr\n0.815971 0.150742 0.913653 Sr\n0.684029 0.650742 0.413653 Sr\n0.315971 0.349258 0.913653 Sr\n0.320129 0.355300 0.663727 Sr\n0.679871 0.644700 0.163727 Sr\n0.820129 0.144700 0.663727 Sr\n0.179871 0.855300 0.163727 Sr\n0.317095 0.468910 0.289300 Dy\n0.682905 0.531090 0.789300 Dy\n0.817095 0.031090 0.289300 Dy\n0.182905 0.968910 0.789300 Dy\n0.019664 0.327620 0.120627 Dy\n0.980336 0.672380 0.620627 Dy\n0.519664 0.172380 0.120627 Dy\n0.480336 0.827620 0.620627 Dy\n0.165543 0.066392 0.998788 B\n0.834457 0.933608 0.498788 B\n0.665543 0.433608 0.998788 B\n0.334457 0.566392 0.498788 B\n0.008885 0.374013 0.784679 B\n0.991115 0.625987 0.284679 B\n0.508885 0.125987 0.784679 B\n0.491115 0.874013 0.284679 B\n0.164346 0.046136 0.587298 B\n0.835654 0.953864 0.087298 B\n0.664346 0.453864 0.587298 B\n0.335654 0.546136 0.087298 B\n0.213293 0.153739 0.286251 B\n0.786707 0.846261 0.786251 B\n0.713293 0.346261 0.286251 B\n0.286707 0.653739 0.786251 B\n0.239275 0.226669 0.211191 O\n0.760725 0.773331 0.711191 O\n0.739275 0.273331 0.211191 O\n0.260725 0.726669 0.711191 O\n0.102376 0.195074 0.583417 O\n0.897624 0.804926 0.083417 O\n0.602376 0.304926 0.583417 O\n0.397624 0.695074 0.083417 O\n0.081180 0.208790 0.003809 O\n0.918820 0.791210 0.503809 O\n0.581180 0.291210 0.003809 O\n0.418820 0.708790 0.503809 O\n0.124744 0.016225 0.292174 O\n0.875256 0.983775 0.792174 O\n0.624744 0.483775 0.292174 O\n0.375256 0.516225 0.792174 O\n0.194467 0.497134 0.037995 O\n0.805533 0.502866 0.537995 O\n0.694467 0.002866 0.037995 O\n0.305533 0.997134 0.537995 O\n0.112810 0.241539 0.781846 O\n0.887190 0.758461 0.281846 O\n0.612810 0.258461 0.781846 O\n0.387190 0.741539 0.281846 O\n0.044111 0.546411 0.213796 O\n0.955889 0.453589 0.713796 O\n0.544111 0.953589 0.213796 O\n0.455889 0.046411 0.713796 O\n0.272902 0.232376 0.353855 O\n0.727098 0.767624 0.853855 O\n0.772902 0.267624 0.353855 O\n0.227098 0.732376 0.853855 O\n0.385767 0.468490 0.437119 O\n0.614233 0.531510 0.937119 O\n0.885767 0.031510 0.437119 O\n0.114233 0.968490 0.937119 O\n0.413280 0.445671 0.143921 O\n0.586720 0.554330 0.643921 O\n0.913280 0.054330 0.143921 O\n0.086720 0.945670 0.643921 O\n0.304539 0.033264 0.053732 O\n0.695461 0.966736 0.553732 O\n0.804539 0.466736 0.053732 O\n0.195461 0.533264 0.553732 O\n0.060138 0.571712 0.358030 O\n0.939862 0.428288 0.858030 O\n0.560138 0.928288 0.358030 O\n0.439862 0.071712 0.858030 O\n",
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"volume": 1055.252123913689,
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"formula_full": "Sr12 Dy8 B16 O48",
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{
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