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{
"id": "mp-555720",
"created_at": "2022-09-04T14:47:00.479608Z",
"structure_string": "Dy4 Hf4 Mo14 O56\n1.0\n4.981477 10.570679 0.000000\n-4.981477 10.570679 0.000000\n0.000000 5.419780 12.952215\nDy Hf Mo O\n4 4 14 56\ndirect\n0.352173 0.375650 0.936036 Dy\n0.647827 0.624350 0.063964 Dy\n0.375650 0.352173 0.436036 Dy\n0.624350 0.647827 0.563964 Dy\n0.917821 0.848149 0.187971 Hf\n0.151851 0.082179 0.312029 Hf\n0.082179 0.151851 0.812029 Hf\n0.848149 0.917821 0.687971 Hf\n0.274566 0.043990 0.023450 Mo\n0.043990 0.274566 0.523450 Mo\n0.567259 0.311620 0.646571 Mo\n0.513573 0.998834 0.329210 Mo\n0.794215 0.205785 0.250000 Mo\n0.001166 0.486427 0.170790 Mo\n0.486427 0.001166 0.670790 Mo\n0.725434 0.956010 0.976550 Mo\n0.205785 0.794215 0.750000 Mo\n0.311620 0.567259 0.146571 Mo\n0.998834 0.513573 0.829210 Mo\n0.432741 0.688380 0.353429 Mo\n0.956010 0.725434 0.476550 Mo\n0.688380 0.432741 0.853429 Mo\n0.301183 0.491449 0.280750 O\n0.468547 0.573967 0.102864 O\n0.573967 0.468547 0.602864 O\n0.631922 0.245143 0.344046 O\n0.940827 0.143375 0.315405 O\n0.491449 0.301183 0.780750 O\n0.754857 0.368078 0.155954 O\n0.626699 0.985015 0.715338 O\n0.869752 0.894006 0.044857 O\n0.053036 0.197827 0.660148 O\n0.059173 0.856625 0.684595 O\n0.081406 0.305708 0.258406 O\n0.373301 0.014985 0.284662 O\n0.985015 0.626699 0.215338 O\n0.856625 0.059173 0.184595 O\n0.105994 0.130248 0.455143 O\n0.567554 0.141991 0.994151 O\n0.237504 0.861119 0.373317 O\n0.802173 0.946964 0.839852 O\n0.130248 0.105994 0.955143 O\n0.166786 0.328923 0.472638 O\n0.458034 0.115595 0.547600 O\n0.368078 0.754857 0.655954 O\n0.448048 0.333864 0.579505 O\n0.444865 0.179754 0.338325 O\n0.508551 0.698817 0.219250 O\n0.426033 0.531453 0.397136 O\n0.143375 0.940827 0.815405 O\n0.894006 0.869752 0.544857 O\n0.671077 0.833214 0.027362 O\n0.432446 0.858009 0.005849 O\n0.555135 0.820246 0.661675 O\n0.861119 0.237504 0.873317 O\n0.551952 0.666136 0.420495 O\n0.328923 0.166786 0.972638 O\n0.884405 0.541966 0.952400 O\n0.820246 0.555135 0.161675 O\n0.541966 0.884405 0.452400 O\n0.141991 0.567554 0.494151 O\n0.014985 0.373301 0.784662 O\n0.305708 0.081406 0.758406 O\n0.694292 0.918594 0.241594 O\n0.197827 0.053036 0.160148 O\n0.918594 0.694292 0.741594 O\n0.858009 0.432446 0.505849 O\n0.531453 0.426033 0.897136 O\n0.115595 0.458034 0.047600 O\n0.666136 0.551952 0.920495 O\n0.179754 0.444865 0.838325 O\n0.138881 0.762496 0.126683 O\n0.762496 0.138881 0.626683 O\n0.333864 0.448048 0.079505 O\n0.946964 0.802173 0.339852 O\n0.245143 0.631922 0.844046 O\n0.833214 0.671077 0.527362 O\n0.698817 0.508551 0.719250 O\n",
"nsites": 78,
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"elements": [
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"Mo",
"O"
],
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"density": 4.386202913599749,
"density_atomic": 0.05718202721495511,
"volume": 1364.0649658464758,
"volume_molar": 10.5315272180924,
"formula_full": "Dy4 Hf4 Mo14 O56",
"formula_reduced": "Dy2Hf2(MoO4)7",
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"energy": -689.12975828,
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"updated_at": "2021-11-28T01:37:45.613000Z",
"spacegroup": 15
},
{
"id": "mp-505001",
"created_at": "2022-09-04T14:47:57.161205Z",
"structure_string": "Rb12 Zn4 Br20\n1.0\n9.279413 0.000000 0.000000\n0.000000 10.670238 0.000000\n0.000000 0.000000 13.777032\nRb Zn Br\n12 4 20\ndirect\n0.911389 0.021094 0.671522 Rb\n0.588611 0.978906 0.171522 Rb\n0.588611 0.521094 0.171522 Rb\n0.088611 0.521094 0.328478 Rb\n0.088611 0.978906 0.328478 Rb\n0.411389 0.021094 0.828478 Rb\n0.588214 0.750000 0.454025 Rb\n0.911786 0.250000 0.954025 Rb\n0.088214 0.750000 0.045975 Rb\n0.411786 0.250000 0.545975 Rb\n0.411389 0.478906 0.828478 Rb\n0.911389 0.478906 0.671522 Rb\n0.690224 0.750000 0.891189 Zn\n0.309776 0.250000 0.108811 Zn\n0.190224 0.750000 0.608811 Zn\n0.809776 0.250000 0.391189 Zn\n0.660735 0.250000 0.734161 Br\n0.314153 0.558254 0.564402 Br\n0.864717 0.250000 0.219039 Br\n0.839265 0.750000 0.234161 Br\n0.635283 0.750000 0.719039 Br\n0.685847 0.441746 0.435598 Br\n0.814153 0.558254 0.935598 Br\n0.534187 0.250000 0.014259 Br\n0.965813 0.750000 0.514259 Br\n0.160735 0.250000 0.765839 Br\n0.814153 0.941746 0.935598 Br\n0.314153 0.941746 0.564402 Br\n0.339265 0.750000 0.265839 Br\n0.185847 0.058254 0.064402 Br\n0.685847 0.058254 0.435598 Br\n0.135283 0.750000 0.780961 Br\n0.364717 0.250000 0.280961 Br\n0.034187 0.250000 0.485741 Br\n0.185847 0.441746 0.064402 Br\n0.465813 0.750000 0.985741 Br\n",
"nsites": 36,
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"elements": [
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"Zn",
"Br"
],
"chemical_system": "Br-Rb-Zn",
"density": 3.5123214064622372,
"density_atomic": 0.02639077978508619,
"volume": 1364.112780795667,
"volume_molar": 22.8191088290737,
"formula_full": "Rb12 Zn4 Br20",
"formula_reduced": "Rb3ZnBr5",
"formula_anonymous": "AB3C5",
"energy": -114.53332378,
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"updated_at": "2021-11-28T01:38:16.793000Z",
"spacegroup": 62
},
{
"id": "mp-553936",
"created_at": "2022-09-04T14:42:09.711240Z",
"structure_string": "K4 Ag8 Pd6 N24 O48\n1.0\n24.077717 0.000000 0.000000\n0.000000 7.334858 0.000000\n0.000000 6.094771 7.724716\nK Ag Pd N O\n4 8 6 24 48\ndirect\n0.134065 0.326259 0.577075 K\n0.865935 0.673741 0.422925 K\n0.365935 0.326259 0.077075 K\n0.634065 0.673741 0.922925 K\n0.526442 0.235230 0.391467 Ag\n0.026442 0.764770 0.108533 Ag\n0.973558 0.235230 0.891467 Ag\n0.681261 0.433693 0.675213 Ag\n0.181261 0.566307 0.824787 Ag\n0.473558 0.764770 0.608533 Ag\n0.318739 0.566307 0.324787 Ag\n0.818739 0.433693 0.175213 Ag\n0.323881 0.162434 0.725358 Pd\n0.823881 0.837566 0.774642 Pd\n0.176119 0.162434 0.225358 Pd\n0.000000 0.000000 0.500000 Pd\n0.676119 0.837566 0.274642 Pd\n0.500000 0.000000 0.000000 Pd\n0.067744 0.780921 0.599654 N\n0.505649 0.016207 0.781852 N\n0.994351 0.016207 0.281852 N\n0.233970 0.910939 0.299123 N\n0.616483 0.587902 0.342865 N\n0.116483 0.412098 0.157135 N\n0.230023 0.318034 0.289157 N\n0.769977 0.681966 0.710843 N\n0.567744 0.219079 0.900346 N\n0.623191 0.989710 0.345484 N\n0.123191 0.010290 0.154516 N\n0.266030 0.910939 0.799123 N\n0.269977 0.318034 0.789157 N\n0.766030 0.089061 0.700877 N\n0.932256 0.219079 0.400346 N\n0.376809 0.010290 0.654516 N\n0.432256 0.780921 0.099654 N\n0.883517 0.587902 0.842865 N\n0.494351 0.983793 0.218148 N\n0.733970 0.089061 0.200877 N\n0.730023 0.681966 0.210843 N\n0.876809 0.989710 0.845484 N\n0.383517 0.412098 0.657135 N\n0.005649 0.983793 0.718148 N\n0.611526 0.416526 0.499744 O\n0.507960 0.801885 0.363252 O\n0.225400 0.952186 0.704196 O\n0.888474 0.416526 0.999744 O\n0.388474 0.583474 0.500256 O\n0.087226 0.400600 0.267127 O\n0.772458 0.282776 0.558812 O\n0.587226 0.599400 0.232873 O\n0.727542 0.282776 0.058812 O\n0.101716 0.816432 0.269802 O\n0.398284 0.816432 0.769802 O\n0.912774 0.599400 0.732873 O\n0.774600 0.047814 0.295804 O\n0.886540 0.140772 0.395024 O\n0.388825 0.115389 0.499832 O\n0.523970 0.845047 0.796210 O\n0.227542 0.717224 0.441188 O\n0.386540 0.859228 0.104976 O\n0.062904 0.574822 0.659449 O\n0.601716 0.183568 0.230198 O\n0.562904 0.425178 0.840551 O\n0.492040 0.198115 0.636748 O\n0.476030 0.154953 0.203790 O\n0.023970 0.154953 0.703790 O\n0.281696 0.291392 0.290658 O\n0.613460 0.140772 0.895024 O\n0.711850 0.552126 0.180047 O\n0.274600 0.952186 0.204196 O\n0.725400 0.047814 0.795804 O\n0.718304 0.708608 0.709342 O\n0.992040 0.801885 0.863252 O\n0.937096 0.425178 0.340551 O\n0.781696 0.708608 0.209342 O\n0.272458 0.717224 0.941188 O\n0.611175 0.884611 0.500168 O\n0.437096 0.574822 0.159449 O\n0.218304 0.291392 0.790658 O\n0.976030 0.845047 0.296210 O\n0.007960 0.198115 0.136748 O\n0.288150 0.447874 0.819953 O\n0.412774 0.400600 0.767127 O\n0.111526 0.583474 0.000256 O\n0.111175 0.115389 0.999832 O\n0.888825 0.884611 0.000168 O\n0.898284 0.183568 0.730198 O\n0.113460 0.859228 0.604976 O\n0.211850 0.447874 0.319953 O\n0.788150 0.552126 0.680047 O\n",
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"formula_full": "K4 Ag8 Pd6 N24 O48",
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},
{
"id": "mp-556954",
"created_at": "2022-09-04T14:46:16.359124Z",
"structure_string": "Ba20 Ru8 Cl8 O36\n1.0\n6.029613 0.000000 0.000000\n0.000000 14.528196 0.000000\n0.000000 0.000000 15.574968\nBa Ru Cl O\n20 8 8 36\ndirect\n0.750000 0.729989 0.502089 Ba\n0.250000 0.671733 0.790982 Ba\n0.750000 0.019977 0.372970 Ba\n0.250000 0.519977 0.127030 Ba\n0.750000 0.442187 0.430180 Ba\n0.250000 0.270011 0.497911 Ba\n0.750000 0.854098 0.760483 Ba\n0.750000 0.645902 0.260483 Ba\n0.750000 0.171733 0.709018 Ba\n0.750000 0.057813 0.930180 Ba\n0.250000 0.980023 0.627030 Ba\n0.750000 0.480023 0.872970 Ba\n0.750000 0.328267 0.209018 Ba\n0.250000 0.942187 0.069820 Ba\n0.250000 0.229989 0.997911 Ba\n0.250000 0.828267 0.290982 Ba\n0.250000 0.354098 0.739517 Ba\n0.250000 0.557813 0.569820 Ba\n0.750000 0.770011 0.002089 Ba\n0.250000 0.145902 0.239517 Ba\n0.750000 0.437828 0.654075 Ru\n0.250000 0.937828 0.845925 Ru\n0.250000 0.374851 0.302553 Ru\n0.250000 0.125149 0.802553 Ru\n0.750000 0.874851 0.197447 Ru\n0.250000 0.562172 0.345925 Ru\n0.750000 0.625149 0.697447 Ru\n0.750000 0.062172 0.154075 Ru\n0.250000 0.444550 0.927339 Cl\n0.750000 0.944550 0.572661 Cl\n0.750000 0.555450 0.072661 Cl\n0.250000 0.685929 0.990994 Cl\n0.250000 0.814071 0.490994 Cl\n0.750000 0.185929 0.509006 Cl\n0.750000 0.314071 0.009006 Cl\n0.250000 0.055450 0.427339 Cl\n0.508541 0.113132 0.090963 O\n0.022431 0.203825 0.842824 O\n0.477569 0.296175 0.342824 O\n0.250000 0.648829 0.254112 O\n0.250000 0.330368 0.183135 O\n0.750000 0.943922 0.079684 O\n0.750000 0.669632 0.816865 O\n0.478364 0.019932 0.773334 O\n0.750000 0.148829 0.245888 O\n0.977569 0.796175 0.157176 O\n0.250000 0.056078 0.920316 O\n0.750000 0.351171 0.745888 O\n0.250000 0.851171 0.754112 O\n0.522431 0.703825 0.657176 O\n0.991459 0.113132 0.090963 O\n0.477569 0.203825 0.842824 O\n0.521636 0.980068 0.226666 O\n0.508541 0.386868 0.590963 O\n0.521636 0.519932 0.726666 O\n0.008541 0.613132 0.409037 O\n0.491459 0.613132 0.409037 O\n0.991459 0.386868 0.590963 O\n0.022431 0.296175 0.342824 O\n0.008541 0.886868 0.909037 O\n0.021636 0.480068 0.273334 O\n0.977569 0.703825 0.657176 O\n0.021636 0.019932 0.773334 O\n0.522431 0.796175 0.157176 O\n0.978364 0.980068 0.226666 O\n0.750000 0.556078 0.579684 O\n0.250000 0.443922 0.420316 O\n0.491459 0.886868 0.909037 O\n0.478364 0.480068 0.273334 O\n0.750000 0.830368 0.316865 O\n0.978364 0.519932 0.726666 O\n0.250000 0.169632 0.683135 O\n",
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"formula_full": "Ba20 Ru8 Cl8 O36",
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{
"id": "mp-619928",
"created_at": "2022-09-04T14:40:42.332159Z",
"structure_string": "Zr4 Se16 Cl24\n1.0\n11.114009 0.000000 0.000000\n0.000000 11.114009 0.000000\n0.000000 0.000000 11.048019\nZr Se Cl\n4 16 24\ndirect\n0.750000 0.750000 0.250000 Zr\n0.750000 0.250000 0.750000 Zr\n0.250000 0.250000 0.250000 Zr\n0.250000 0.750000 0.750000 Zr\n0.839253 0.660747 0.830566 Se\n0.660747 0.839253 0.669434 Se\n0.644983 0.644983 0.750000 Se\n0.144983 0.855017 0.250000 Se\n0.144983 0.144983 0.750000 Se\n0.355017 0.355017 0.750000 Se\n0.339253 0.160747 0.669434 Se\n0.160747 0.339253 0.830566 Se\n0.855017 0.144983 0.250000 Se\n0.355017 0.644983 0.250000 Se\n0.855017 0.855017 0.750000 Se\n0.644983 0.355017 0.250000 Se\n0.660747 0.160747 0.169434 Se\n0.839253 0.339253 0.330566 Se\n0.160747 0.660747 0.330566 Se\n0.339253 0.839253 0.169434 Se\n0.807287 0.919595 0.110067 Cl\n0.614512 0.114512 0.860571 Cl\n0.692713 0.419595 0.889933 Cl\n0.885488 0.614512 0.139429 Cl\n0.307287 0.580405 0.889933 Cl\n0.419595 0.692713 0.610067 Cl\n0.192713 0.080405 0.110067 Cl\n0.692713 0.580405 0.389933 Cl\n0.080405 0.192713 0.389933 Cl\n0.580405 0.692713 0.110067 Cl\n0.307287 0.419595 0.389933 Cl\n0.192713 0.919595 0.610067 Cl\n0.114512 0.385488 0.139429 Cl\n0.580405 0.307287 0.610067 Cl\n0.614512 0.885488 0.360571 Cl\n0.419595 0.307287 0.110067 Cl\n0.114512 0.614512 0.639429 Cl\n0.919595 0.192713 0.889933 Cl\n0.080405 0.807287 0.889933 Cl\n0.385488 0.885488 0.860571 Cl\n0.919595 0.807287 0.389933 Cl\n0.885488 0.385488 0.639429 Cl\n0.807287 0.080405 0.610067 Cl\n0.385488 0.114512 0.360571 Cl\n",
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{
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{
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