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{
"id": "mp-1044611",
"created_at": "2022-09-04T14:41:28.574618Z",
"structure_string": "Ba6 Y3 Ti6 F33\n1.0\n3.910956 -6.773975 0.000000\n3.910956 6.773975 0.000000\n0.000000 0.000000 13.747628\nBa Y Ti F\n6 3 6 33\ndirect\n0.895507 0.879662 0.662878 Ba\n0.517499 0.195932 0.812010 Ba\n0.984155 0.104493 0.996211 Ba\n0.804068 0.321567 0.478677 Ba\n0.678433 0.482501 0.145343 Ba\n0.120338 0.015845 0.329544 Ba\n0.468233 0.669104 0.888353 Y\n0.200871 0.531767 0.221687 Y\n0.330896 0.799129 0.555020 Y\n0.006546 0.644046 0.875060 Ti\n0.116890 0.429406 0.740461 Ti\n0.570594 0.687484 0.407127 Ti\n0.637500 0.993454 0.208394 Ti\n0.312516 0.883110 0.073794 Ti\n0.355954 0.362500 0.541727 Ti\n0.023210 0.756122 0.018022 F\n0.833572 0.390270 0.942943 F\n0.732912 0.976790 0.351355 F\n0.415554 0.107972 0.495065 F\n0.864393 0.945117 0.172475 F\n0.269954 0.299775 0.186883 F\n0.892028 0.307582 0.161731 F\n0.700225 0.970179 0.853550 F\n0.080724 0.135607 0.505808 F\n0.610146 0.006036 0.060438 F\n0.692418 0.584446 0.828398 F\n0.243878 0.267088 0.684688 F\n0.642982 0.686562 0.012135 F\n0.365734 0.155414 0.025559 F\n0.043580 0.357018 0.345469 F\n0.609730 0.443302 0.609609 F\n0.317425 0.844905 0.911532 F\n0.395890 0.389854 0.393771 F\n0.330926 0.741870 0.389685 F\n0.313438 0.956420 0.678802 F\n0.410944 0.669074 0.723019 F\n0.844586 0.210320 0.692225 F\n0.789680 0.634266 0.358892 F\n0.527480 0.682575 0.244865 F\n0.993964 0.604110 0.727105 F\n0.054883 0.919276 0.839141 F\n0.556698 0.166428 0.276276 F\n0.257941 0.351186 0.864469 F\n0.093245 0.742059 0.197802 F\n0.258130 0.589056 0.056352 F\n0.029821 0.730046 0.520217 F\n0.155095 0.472520 0.578198 F\n0.648814 0.906755 0.531136 F\n",
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"spacegroup": 145
},
{
"id": "mp-1016879",
"created_at": "2022-09-04T14:41:28.578543Z",
"structure_string": "Cd1 Si1 O3\n1.0\n3.619920 0.000000 0.000000\n0.000000 3.619920 0.000000\n0.000000 0.000000 3.619920\nCd Si O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Cd\n0.500000 0.500000 0.500000 Si\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
"nsites": 5,
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"density": 6.598592705861918,
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"volume": 47.43478301350349,
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"formula_full": "Cd1 Si1 O3",
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"updated_at": "2021-11-28T01:35:19.496000Z",
"spacegroup": 221
},
{
"id": "mp-581749",
"created_at": "2022-09-04T14:41:28.584387Z",
"structure_string": "Cs2 Tm4 Cu6 Se10\n1.0\n2.057932 -7.340474 0.000000\n2.057932 7.340474 0.000000\n0.000000 0.000000 17.243494\nCs Tm Cu Se\n2 4 6 10\ndirect\n0.061115 0.938885 0.750000 Cs\n0.938885 0.061115 0.250000 Cs\n0.192374 0.807626 0.091572 Tm\n0.807626 0.192374 0.591572 Tm\n0.807626 0.192374 0.908428 Tm\n0.192374 0.807626 0.408428 Tm\n0.582905 0.417095 0.532989 Cu\n0.655778 0.344222 0.250000 Cu\n0.417095 0.582905 0.467011 Cu\n0.417095 0.582905 0.032989 Cu\n0.344222 0.655778 0.750000 Cu\n0.582905 0.417095 0.967011 Cu\n0.437207 0.562793 0.887847 Se\n0.830274 0.169726 0.430221 Se\n0.562793 0.437207 0.112153 Se\n0.761918 0.238082 0.750000 Se\n0.169726 0.830274 0.930221 Se\n0.169726 0.830274 0.569779 Se\n0.562793 0.437207 0.387847 Se\n0.238082 0.761918 0.250000 Se\n0.830274 0.169726 0.069779 Se\n0.437207 0.562793 0.612153 Se\n",
"nsites": 22,
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"formula_full": "Cs2 Tm4 Cu6 Se10",
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},
{
"id": "mp-672213",
"created_at": "2022-09-04T14:41:28.587569Z",
"structure_string": "Eu1 As2 Pd2\n1.0\n2.199805 5.530552 0.000000\n-2.199805 5.530552 0.000000\n0.000000 1.640904 4.132716\nEu As Pd\n1 2 2\ndirect\n0.000273 0.000273 0.991197 Eu\n0.622789 0.622789 0.372741 As\n0.373453 0.373453 0.627004 As\n0.250399 0.250399 0.245717 Pd\n0.748162 0.748162 0.752352 Pd\n",
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"formula_full": "Eu1 As2 Pd2",
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"energy": -33.94281854,
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"spacegroup": 8
},
{
"id": "mp-1199106",
"created_at": "2022-09-04T14:41:28.590858Z",
"structure_string": "Tm20 Pt16\n1.0\n7.369142 0.000000 0.000000\n0.000000 7.474968 0.000000\n0.000000 0.000000 14.706601\nTm Pt\n20 16\ndirect\n0.625395 0.163690 0.618461 Tm\n0.125395 0.336310 0.881539 Tm\n0.374605 0.836310 0.118461 Tm\n0.874605 0.663690 0.381539 Tm\n0.374605 0.836310 0.381539 Tm\n0.874605 0.663690 0.118461 Tm\n0.625395 0.163690 0.881539 Tm\n0.125395 0.336310 0.618461 Tm\n0.471187 0.674236 0.599183 Tm\n0.971187 0.825764 0.900817 Tm\n0.528813 0.325764 0.099183 Tm\n0.028813 0.174236 0.400817 Tm\n0.528813 0.325764 0.400817 Tm\n0.028813 0.174236 0.099183 Tm\n0.471187 0.674236 0.900817 Tm\n0.971187 0.825764 0.599183 Tm\n0.791165 0.504953 0.750000 Tm\n0.291165 0.995047 0.750000 Tm\n0.208835 0.495047 0.250000 Tm\n0.708835 0.004953 0.250000 Tm\n0.711822 0.974690 0.455728 Pt\n0.211822 0.525310 0.044272 Pt\n0.288178 0.025310 0.955728 Pt\n0.788178 0.474690 0.544272 Pt\n0.288178 0.025310 0.544272 Pt\n0.788178 0.474690 0.955728 Pt\n0.711822 0.974690 0.044272 Pt\n0.211822 0.525310 0.455728 Pt\n0.423716 0.377320 0.750000 Pt\n0.923716 0.122680 0.750000 Pt\n0.576284 0.622680 0.250000 Pt\n0.076284 0.877320 0.250000 Pt\n0.659437 0.858284 0.750000 Pt\n0.159437 0.641716 0.750000 Pt\n0.340563 0.141716 0.250000 Pt\n0.840563 0.358284 0.250000 Pt\n",
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"formula_full": "Tm20 Pt16",
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"energy": -230.33648766,
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"spacegroup": 62
},
{
"id": "mp-12365",
"created_at": "2022-09-04T14:41:28.593592Z",
"structure_string": "K2 Th2 Cu2 S6\n1.0\n2.045675 -7.061307 0.000000\n2.045675 7.061307 0.000000\n0.000000 0.000000 10.587974\nK Th Cu S\n2 2 2 6\ndirect\n0.255698 0.744302 0.250000 K\n0.744302 0.255698 0.750000 K\n0.000000 0.000000 0.000000 Th\n0.000000 0.000000 0.500000 Th\n0.530389 0.469611 0.250000 Cu\n0.469611 0.530389 0.750000 Cu\n0.376220 0.623780 0.930746 S\n0.623780 0.376220 0.069254 S\n0.064341 0.935659 0.750000 S\n0.935659 0.064341 0.250000 S\n0.623780 0.376220 0.430746 S\n0.376220 0.623780 0.569254 S\n",
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],
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"volume": 305.8895164931984,
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"formula_full": "K2 Th2 Cu2 S6",
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{
"id": "mp-1213667",
"created_at": "2022-09-04T14:41:28.599003Z",
"structure_string": "Er8 Cu8 Mo16 O64\n1.0\n9.686245 0.000000 0.000000\n0.000000 9.961034 0.000000\n0.000000 0.000000 13.772892\nEr Cu Mo O\n8 8 16 64\ndirect\n0.461785 0.383488 0.126786 Er\n0.538215 0.616512 0.873214 Er\n0.961785 0.116512 0.873214 Er\n0.038215 0.616512 0.626786 Er\n0.038215 0.883488 0.126786 Er\n0.961785 0.383488 0.373214 Er\n0.538215 0.883488 0.373214 Er\n0.461785 0.116512 0.626786 Er\n0.265732 0.430801 0.481153 Cu\n0.734268 0.569199 0.518847 Cu\n0.765732 0.069199 0.518847 Cu\n0.234268 0.569199 0.981153 Cu\n0.234268 0.930801 0.481153 Cu\n0.765732 0.430801 0.018847 Cu\n0.734268 0.930801 0.018847 Cu\n0.265732 0.069199 0.981153 Cu\n0.088590 0.285108 0.078573 Mo\n0.911410 0.714892 0.921427 Mo\n0.588590 0.214892 0.921427 Mo\n0.411410 0.714892 0.578573 Mo\n0.411410 0.785108 0.078573 Mo\n0.588590 0.285108 0.421427 Mo\n0.911410 0.785108 0.421427 Mo\n0.088590 0.214892 0.578573 Mo\n0.232031 0.133245 0.290787 Mo\n0.767969 0.866755 0.709213 Mo\n0.732031 0.366755 0.709213 Mo\n0.267969 0.866755 0.790787 Mo\n0.267969 0.633245 0.290787 Mo\n0.732031 0.133245 0.209213 Mo\n0.767969 0.633245 0.209213 Mo\n0.232031 0.366755 0.790787 Mo\n0.443226 0.353067 0.484561 O\n0.556774 0.646933 0.515439 O\n0.943226 0.146933 0.515439 O\n0.056774 0.646933 0.984561 O\n0.056774 0.853067 0.484561 O\n0.943226 0.353067 0.015439 O\n0.556774 0.853067 0.015439 O\n0.443226 0.146933 0.984561 O\n0.242598 0.390176 0.057936 O\n0.757402 0.609824 0.942064 O\n0.742598 0.109824 0.942064 O\n0.257402 0.609824 0.557936 O\n0.257402 0.890176 0.057936 O\n0.742598 0.390176 0.442064 O\n0.757402 0.890176 0.442064 O\n0.242598 0.109824 0.557936 O\n0.080204 0.104540 0.038419 O\n0.919796 0.895460 0.961581 O\n0.580204 0.395460 0.961581 O\n0.419796 0.895460 0.538419 O\n0.419796 0.604540 0.038419 O\n0.580204 0.104540 0.461581 O\n0.919796 0.604540 0.461581 O\n0.080204 0.395460 0.538419 O\n0.113828 0.013251 0.242633 O\n0.886172 0.986749 0.757367 O\n0.613828 0.486749 0.757367 O\n0.386172 0.986749 0.742633 O\n0.386172 0.513251 0.242633 O\n0.613828 0.013251 0.257367 O\n0.886172 0.513251 0.257367 O\n0.113828 0.486749 0.742633 O\n0.324361 0.211555 0.192234 O\n0.675639 0.788445 0.807766 O\n0.824361 0.288445 0.807766 O\n0.175639 0.788445 0.692234 O\n0.175639 0.711555 0.192234 O\n0.824361 0.211555 0.307766 O\n0.675639 0.711555 0.307766 O\n0.324361 0.288445 0.692234 O\n0.048452 0.296310 0.203802 O\n0.951548 0.703690 0.796198 O\n0.548452 0.203690 0.796198 O\n0.451548 0.703690 0.703802 O\n0.451548 0.796310 0.203802 O\n0.548452 0.296310 0.296198 O\n0.951548 0.796310 0.296198 O\n0.048452 0.203690 0.703802 O\n0.349995 0.030285 0.358809 O\n0.650005 0.969715 0.641191 O\n0.849995 0.469715 0.641191 O\n0.150005 0.969715 0.858809 O\n0.150005 0.530285 0.358809 O\n0.849995 0.030285 0.141191 O\n0.650005 0.530285 0.141191 O\n0.349995 0.469715 0.858809 O\n0.151297 0.244475 0.379249 O\n0.848703 0.755525 0.620751 O\n0.651297 0.255525 0.620751 O\n0.348703 0.755525 0.879249 O\n0.348703 0.744475 0.379249 O\n0.651297 0.244475 0.120751 O\n0.848703 0.744475 0.120751 O\n0.151297 0.255525 0.879249 O\n",
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{
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"structure_string": "Li2 Cd1 Pb1\n1.0\n0.000000 3.502103 3.502103\n3.502103 0.000000 3.502103\n3.502103 3.502103 0.000000\nLi Cd Pb\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Li\n0.500000 0.500000 0.500000 Li\n0.750000 0.750000 0.750000 Cd\n0.000000 0.000000 0.000000 Pb\n",
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{
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},
{
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"structure_string": "Rb8 Mo4 O16\n1.0\n6.480227 0.000000 0.000000\n0.000000 8.279618 0.000000\n0.000000 0.000000 11.436098\nRb Mo O\n8 4 16\ndirect\n0.250000 0.169700 0.920949 Rb\n0.250000 0.669700 0.579051 Rb\n0.750000 0.830300 0.079051 Rb\n0.750000 0.330300 0.420949 Rb\n0.250000 0.499098 0.210272 Rb\n0.250000 0.999098 0.289728 Rb\n0.750000 0.500902 0.789728 Rb\n0.750000 0.000902 0.710272 Rb\n0.250000 0.719167 0.920175 Mo\n0.250000 0.219167 0.579825 Mo\n0.750000 0.280833 0.079825 Mo\n0.750000 0.780833 0.420175 Mo\n0.250000 0.503433 0.931356 O\n0.250000 0.003433 0.568644 O\n0.750000 0.496567 0.068644 O\n0.750000 0.996567 0.431356 O\n0.250000 0.811780 0.063543 O\n0.250000 0.311780 0.436457 O\n0.750000 0.188220 0.936457 O\n0.750000 0.688220 0.563543 O\n0.022770 0.784067 0.842648 O\n0.477230 0.284067 0.657352 O\n0.522770 0.215933 0.157352 O\n0.977230 0.715933 0.342648 O\n0.977230 0.215933 0.157352 O\n0.522770 0.715933 0.342648 O\n0.477230 0.784067 0.842648 O\n0.022770 0.284067 0.657352 O\n",
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"volume": 613.5901619123417,
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"formula_full": "Rb8 Mo4 O16",
"formula_reduced": "Rb2MoO4",
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},
{
"id": "mp-634817",
"created_at": "2022-09-04T14:41:28.620677Z",
"structure_string": "Ca1 Zn2 P2 O2\n1.0\n2.250558 -3.898082 0.000000\n2.250558 3.898082 0.000000\n0.000000 0.000000 6.982636\nCa Zn P O\n1 2 2 2\ndirect\n0.000000 0.000000 0.000000 Ca\n0.333333 0.666667 0.253519 Zn\n0.666667 0.333333 0.746481 Zn\n0.333333 0.666667 0.751927 P\n0.666667 0.333333 0.248073 P\n0.333333 0.666667 0.529590 O\n0.666667 0.333333 0.470410 O\n",
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"formula_full": "Ca1 Zn2 P2 O2",
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"updated_at": "2021-11-28T01:35:20.271000Z",
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{
"id": "mp-758718",
"created_at": "2022-09-04T14:41:28.712207Z",
"structure_string": "Mn12 O5 F19\n1.0\n4.812708 0.000000 0.000000\n-0.250198 5.825584 0.000000\n-0.028783 -0.056966 16.133378\nMn O F\n12 5 19\ndirect\n0.004970 0.169730 0.587041 Mn\n0.975491 0.833816 0.759921 Mn\n0.001640 0.157705 0.917558 Mn\n0.994734 0.170927 0.260075 Mn\n0.991272 0.853016 0.416550 Mn\n0.995631 0.840254 0.087031 Mn\n0.508342 0.320431 0.406615 Mn\n0.471877 0.334671 0.074214 Mn\n0.483488 0.335329 0.742975 Mn\n0.504123 0.655827 0.915729 Mn\n0.475898 0.645166 0.583410 Mn\n0.488309 0.640824 0.251260 Mn\n0.786917 0.121206 0.361381 O\n0.777443 0.887326 0.871737 O\n0.274352 0.391304 0.961825 O\n0.274709 0.401845 0.632600 O\n0.287165 0.367449 0.306779 O\n0.776762 0.110423 0.695446 F\n0.790138 0.123810 0.027456 F\n0.754203 0.878611 0.533063 F\n0.763736 0.897216 0.199796 F\n0.746009 0.390985 0.853382 F\n0.729811 0.616957 0.685379 F\n0.721448 0.382249 0.517322 F\n0.739918 0.613130 0.357523 F\n0.732301 0.389937 0.185624 F\n0.720787 0.618322 0.023121 F\n0.292193 0.626140 0.807111 F\n0.275848 0.610143 0.469780 F\n0.270062 0.612062 0.137974 F\n0.223003 0.114968 0.811142 F\n0.240061 0.104530 0.478403 F\n0.229427 0.886275 0.645080 F\n0.251557 0.899247 0.979014 F\n0.213929 0.121326 0.149832 F\n0.232448 0.876845 0.306854 F\n",
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}
]
}