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{
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"formula_full": "Na6 Co6 B6 P12 H24 O66",
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{
"id": "mp-1178117",
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"structure_string": "Li12 Fe3 Co1 P4 C4 O28\n1.0\n6.483041 0.000000 0.000000\n0.000000 8.497186 0.000000\n0.000000 0.911514 9.989230\nLi Fe Co P C O\n12 3 1 4 4 28\ndirect\n0.000000 0.905067 0.619383 Li\n0.000000 0.903023 0.117255 Li\n0.228370 0.725335 0.875697 Li\n0.771630 0.725335 0.875697 Li\n0.228045 0.725109 0.374546 Li\n0.771955 0.725109 0.374546 Li\n0.728149 0.274379 0.623318 Li\n0.271851 0.274379 0.623318 Li\n0.728464 0.274891 0.126284 Li\n0.271536 0.274891 0.126284 Li\n0.500000 0.094834 0.881351 Li\n0.500000 0.094462 0.381096 Li\n0.500000 0.666355 0.605300 Fe\n0.500000 0.665882 0.106652 Fe\n0.000000 0.333163 0.893714 Fe\n0.000000 0.333693 0.395110 Co\n0.000000 0.587511 0.638860 P\n0.000000 0.586813 0.141731 P\n0.500000 0.411666 0.859391 P\n0.500000 0.411363 0.359628 P\n0.500000 0.965828 0.650226 C\n0.500000 0.965945 0.150096 C\n0.000000 0.034050 0.850171 C\n0.000000 0.037840 0.350538 C\n0.500000 0.929255 0.527635 O\n0.000000 0.887550 0.821569 O\n0.500000 0.929122 0.027612 O\n0.500000 0.851961 0.746911 O\n0.000000 0.892245 0.320065 O\n0.500000 0.852398 0.246991 O\n0.186666 0.690610 0.585517 O\n0.813334 0.690610 0.585517 O\n0.186453 0.690630 0.088768 O\n0.813547 0.690630 0.088768 O\n0.500000 0.578058 0.909557 O\n0.000000 0.570216 0.795045 O\n0.500000 0.578503 0.408422 O\n0.000000 0.567972 0.298128 O\n0.500000 0.428804 0.703118 O\n0.000000 0.421121 0.588480 O\n0.500000 0.428121 0.203155 O\n0.000000 0.421613 0.090472 O\n0.313136 0.309076 0.912928 O\n0.686864 0.309076 0.912928 O\n0.687358 0.308834 0.412821 O\n0.312642 0.308834 0.412821 O\n0.000000 0.147273 0.753340 O\n0.500000 0.111681 0.678858 O\n0.000000 0.153683 0.255808 O\n0.000000 0.070226 0.972640 O\n0.500000 0.111884 0.178575 O\n0.000000 0.073091 0.473359 O\n",
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{
"id": "mp-1173231",
"created_at": "2022-09-04T14:46:55.869071Z",
"structure_string": "Sr4 Ca1 Y1 Co2 Cu4 O14\n1.0\n5.237820 -0.069555 -1.463171\n-0.252886 5.292792 -1.297886\n0.588079 0.216489 12.232053\nSr Ca Y Co Cu O\n4 1 1 2 4 14\ndirect\n0.157186 0.160545 0.301847 Sr\n0.361228 0.362686 0.700263 Sr\n0.638772 0.637314 0.299737 Sr\n0.842814 0.839455 0.698153 Sr\n0.500000 0.500000 0.000000 Ca\n0.000000 0.000000 0.000000 Y\n0.186074 0.809588 0.500110 Co\n0.813926 0.190412 0.499890 Co\n0.071844 0.574006 0.148148 Cu\n0.426899 0.927093 0.851373 Cu\n0.573101 0.072907 0.148627 Cu\n0.928156 0.425994 0.851852 Cu\n0.179699 0.178913 0.866047 O\n0.180488 0.691172 0.869709 O\n0.175160 0.169789 0.501643 O\n0.191151 0.655598 0.352544 O\n0.336150 0.800307 0.647594 O\n0.306855 0.308020 0.124452 O\n0.308052 0.820663 0.131107 O\n0.691948 0.179337 0.868893 O\n0.693145 0.691980 0.875548 O\n0.663850 0.199693 0.352406 O\n0.808849 0.344402 0.647456 O\n0.824840 0.830211 0.498357 O\n0.819512 0.308828 0.130291 O\n0.820301 0.821087 0.133953 O\n",
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{
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"created_at": "2022-09-04T14:46:34.646060Z",
"structure_string": "Sr8 Ca1 Y3 Cu12 Pb8 O32\n1.0\n7.677156 0.000000 0.000000\n-0.070897 7.682236 0.000000\n-3.664982 -3.790627 15.940304\nSr Ca Y Cu Pb O\n8 1 3 12 8 32\ndirect\n0.107253 0.109683 0.218932 Sr\n0.608390 0.611099 0.221364 Sr\n0.391610 0.388901 0.778636 Sr\n0.892747 0.890317 0.781068 Sr\n0.609846 0.109168 0.220835 Sr\n0.109918 0.609125 0.220835 Sr\n0.890082 0.390875 0.779165 Sr\n0.390154 0.890832 0.779165 Sr\n0.000000 0.000000 0.000000 Ca\n0.500000 0.000000 0.000000 Y\n0.000000 0.500000 0.000000 Y\n0.500000 0.500000 0.000000 Y\n0.301919 0.301681 0.105288 Cu\n0.803466 0.803239 0.105264 Cu\n0.698081 0.698319 0.894712 Cu\n0.196534 0.196761 0.894736 Cu\n0.749990 0.250021 0.499999 Cu\n0.250010 0.749979 0.500001 Cu\n0.301827 0.803644 0.105753 Cu\n0.803074 0.302308 0.105696 Cu\n0.698173 0.196356 0.894247 Cu\n0.196926 0.697692 0.894304 Cu\n0.249945 0.250004 0.499978 Cu\n0.750055 0.749996 0.500022 Cu\n0.445936 0.947186 0.388403 Pb\n0.946028 0.446899 0.388443 Pb\n0.554064 0.052814 0.611597 Pb\n0.053972 0.553101 0.611557 Pb\n0.441535 0.451143 0.388633 Pb\n0.941999 0.951493 0.388654 Pb\n0.558465 0.548857 0.611367 Pb\n0.058001 0.048507 0.611346 Pb\n0.546556 0.794290 0.092161 O\n0.048008 0.304770 0.095534 O\n0.951992 0.695230 0.904466 O\n0.453444 0.205710 0.907839 O\n0.378588 0.372862 0.251723 O\n0.877200 0.871499 0.251794 O\n0.621412 0.627138 0.748277 O\n0.122800 0.128501 0.748206 O\n0.545552 0.297334 0.091429 O\n0.047195 0.790278 0.094732 O\n0.952805 0.209722 0.905268 O\n0.454448 0.702666 0.908571 O\n0.790446 0.047608 0.095416 O\n0.297497 0.545852 0.092191 O\n0.702503 0.454148 0.907809 O\n0.209554 0.952392 0.904584 O\n0.371553 0.876951 0.251390 O\n0.870091 0.378484 0.251434 O\n0.628447 0.123049 0.748610 O\n0.129909 0.621516 0.748566 O\n0.134322 0.209419 0.386867 O\n0.634325 0.709497 0.386996 O\n0.365675 0.290503 0.613004 O\n0.865678 0.790581 0.613133 O\n0.304251 0.047769 0.094968 O\n0.793712 0.546111 0.091518 O\n0.206288 0.453889 0.908482 O\n0.695749 0.952231 0.905032 O\n0.199276 0.640054 0.386070 O\n0.699265 0.140004 0.386068 O\n0.300735 0.859996 0.613932 O\n0.800724 0.359946 0.613930 O\n",
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{
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"created_at": "2022-09-04T14:46:57.032747Z",
"structure_string": "Ba6 Li1 Nb2 Ir1 Cl2 O12\n1.0\n5.956810 0.000000 -0.000158\n-2.978406 5.158716 -0.000074\n-0.000229 -0.000372 15.558153\nBa Li Nb Ir Cl O\n6 1 2 1 2 12\ndirect\n0.333370 0.666704 0.363288 Ba\n0.333330 0.666659 0.789015 Ba\n0.666636 0.333304 0.635565 Ba\n0.666690 0.333353 0.891122 Ba\n0.333334 0.666667 0.066473 Ba\n0.666680 0.333351 0.232757 Ba\n0.666653 0.333319 0.063181 Li\n0.000006 0.000001 0.817943 Nb\n0.999996 0.999999 0.183494 Nb\n0.000005 0.000002 0.000904 Ir\n0.666673 0.333335 0.428816 Cl\n0.333331 0.666667 0.580781 Cl\n0.152549 0.305092 0.913078 O\n0.328362 0.164177 0.757864 O\n0.161173 0.322365 0.245272 O\n0.835809 0.671623 0.757860 O\n0.835817 0.164183 0.757863 O\n0.841932 0.683864 0.088332 O\n0.161170 0.838809 0.245269 O\n0.316126 0.158063 0.088347 O\n0.841931 0.158063 0.088340 O\n0.694916 0.847459 0.913070 O\n0.677626 0.838815 0.245259 O\n0.152552 0.847457 0.913071 O\n",
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{
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{
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"structure_string": "Li6 Mn3 V3 P6 H6 O30\n1.0\n5.460984 0.000000 0.000000\n-2.658195 6.953998 0.000000\n-0.314774 -1.643651 14.460060\nLi Mn V P H O\n6 3 3 6 6 30\ndirect\n0.261638 0.865308 0.693767 Li\n0.067600 0.466780 0.641690 Li\n0.404095 0.796963 0.974079 Li\n0.601055 0.203476 0.024834 Li\n0.931527 0.532679 0.359394 Li\n0.735184 0.133429 0.306887 Li\n0.335511 0.335410 0.834783 Mn\n0.333172 0.333643 0.333378 Mn\n0.668108 0.667989 0.666369 Mn\n0.662393 0.663872 0.165850 V\n0.999909 0.000073 0.500150 V\n0.000601 0.999090 0.999215 V\n0.013518 0.379997 0.148538 P\n0.311291 0.951779 0.184408 P\n0.349363 0.715660 0.481840 P\n0.651049 0.284967 0.517981 P\n0.683393 0.047549 0.814134 P\n0.988613 0.619174 0.852580 P\n0.052894 0.989748 0.326632 H\n0.284656 0.347029 0.007946 H\n0.388273 0.325418 0.658687 H\n0.615034 0.677060 0.341030 H\n0.715175 0.652559 0.991778 H\n0.946406 0.010313 0.674506 H\n0.090749 0.830371 0.901104 O\n0.039048 0.837759 0.218548 O\n0.141079 0.798436 0.448661 O\n0.204641 0.540732 0.884585 O\n0.296479 0.955815 0.077338 O\n0.020185 0.375369 0.254214 O\n0.355595 0.712741 0.587526 O\n0.248038 0.504903 0.432629 O\n0.050931 0.100489 0.370264 O\n0.287770 0.494471 0.115074 O\n0.285756 0.237866 0.962917 O\n0.577552 0.836194 0.765860 O\n0.522428 0.869485 0.213978 O\n0.388019 0.435372 0.703447 O\n0.624956 0.828583 0.448379 O\n0.375483 0.171368 0.551113 O\n0.615100 0.566486 0.296775 O\n0.464991 0.126592 0.787286 O\n0.416253 0.162450 0.232876 O\n0.719514 0.762073 0.037780 O\n0.720604 0.507378 0.889014 O\n0.948589 0.899979 0.630095 O\n0.752196 0.495603 0.567044 O\n0.644925 0.288374 0.412070 O\n0.977908 0.623256 0.746885 O\n0.704813 0.042371 0.921300 O\n0.803744 0.461654 0.115917 O\n0.858983 0.201935 0.550973 O\n0.949379 0.161043 0.777354 O\n0.913839 0.170887 0.098544 O\n",
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"formula_full": "Li6 Mn3 V3 P6 H6 O30",
"formula_reduced": "Li2MnVP2(HO5)2",
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"updated_at": "2021-11-28T01:37:00.769000Z",
"spacegroup": 1
},
{
"id": "mp-863023",
"created_at": "2022-09-04T14:45:25.084214Z",
"structure_string": "Rb2 Zn2 H4 Se4 Cl2 O12\n1.0\n6.107845 0.000000 0.000000\n0.000000 6.536718 0.000000\n0.000000 2.494960 10.660308\nRb Zn H Se Cl O\n2 2 4 4 2 12\ndirect\n0.835052 0.000000 0.250000 Rb\n0.164948 0.000000 0.750000 Rb\n0.433518 0.500000 0.250000 Zn\n0.566482 0.500000 0.750000 Zn\n0.338628 0.932218 0.089994 H\n0.338628 0.067782 0.410006 H\n0.661372 0.932218 0.589994 H\n0.661372 0.067782 0.910006 H\n0.312153 0.296782 0.010029 Se\n0.312153 0.703218 0.489971 Se\n0.687847 0.296782 0.510029 Se\n0.687847 0.703218 0.989971 Se\n0.055717 0.500000 0.250000 Cl\n0.944283 0.500000 0.750000 Cl\n0.212864 0.036353 0.076337 O\n0.515256 0.320027 0.114174 O\n0.543389 0.757355 0.115689 O\n0.543389 0.242645 0.384311 O\n0.515256 0.679973 0.385826 O\n0.212864 0.963647 0.423663 O\n0.787136 0.036353 0.576337 O\n0.484744 0.320027 0.614174 O\n0.456611 0.757355 0.615689 O\n0.456611 0.242645 0.884311 O\n0.484744 0.679973 0.885826 O\n0.787136 0.963647 0.923663 O\n",
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],
"chemical_system": "Cl-H-O-Rb-Se-Zn",
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"density_atomic": 0.061087990406576025,
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"volume_molar": 9.858141870307335,
"formula_full": "Rb2 Zn2 H4 Se4 Cl2 O12",
"formula_reduced": "RbZnH2Se2ClO6",
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"updated_at": "2021-11-28T01:36:59.764000Z",
"spacegroup": 13
},
{
"id": "mp-1208635",
"created_at": "2022-09-04T14:45:23.139416Z",
"structure_string": "Sr2 Er2 Al6 Si2 N8 O6\n1.0\n3.047977 -5.279250 0.000000\n3.047977 5.279250 0.000000\n0.000000 0.000000 10.127128\nSr Er Al Si N O\n2 2 6 2 8 6\ndirect\n0.666667 0.333333 0.557613 Sr\n0.333333 0.666667 0.057613 Sr\n0.666667 0.333333 0.937017 Er\n0.333333 0.666667 0.437017 Er\n0.165339 0.330678 0.738107 Al\n0.165339 0.834661 0.738107 Al\n0.834661 0.669322 0.238107 Al\n0.669322 0.834661 0.738107 Al\n0.834661 0.165339 0.238107 Al\n0.330678 0.165339 0.238107 Al\n0.000000 0.000000 0.000383 Si\n0.000000 0.000000 0.500383 Si\n0.000000 0.000000 0.819407 N\n0.000000 0.000000 0.319407 N\n0.154557 0.309114 0.556886 N\n0.154557 0.845443 0.556886 N\n0.845443 0.690886 0.056886 N\n0.690886 0.845443 0.556886 N\n0.845443 0.154557 0.056886 N\n0.309114 0.154557 0.056886 N\n0.490494 0.980988 0.793024 O\n0.490494 0.509506 0.793024 O\n0.509506 0.019012 0.293024 O\n0.019012 0.509506 0.793024 O\n0.509506 0.490494 0.293024 O\n0.980988 0.490494 0.293024 O\n",
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],
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"density": 4.768300244786009,
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"volume_molar": 7.54879729134835,
"formula_full": "Sr2 Er2 Al6 Si2 N8 O6",
"formula_reduced": "SrErAl3SiN4O3",
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"energy": -203.37833998,
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"updated_at": "2021-11-28T01:37:05.673000Z",
"spacegroup": 186
},
{
"id": "mp-1228757",
"created_at": "2022-09-04T14:45:23.001401Z",
"structure_string": "Ba2 Ca1 Eu2 Ti3 Cu2 O14\n1.0\n3.913489 0.000000 0.000000\n0.000000 3.913489 0.000000\n0.000000 0.000000 19.909573\nBa Ca Eu Ti Cu O\n2 1 2 3 2 14\ndirect\n0.500000 0.500000 0.808325 Ba\n0.500000 0.500000 0.189401 Ba\n0.500000 0.500000 0.606667 Ca\n0.500000 0.500000 0.999637 Eu\n0.500000 0.500000 0.401514 Eu\n0.000000 0.000000 0.699787 Ti\n0.000000 0.000000 0.300382 Ti\n0.000000 0.000000 0.502728 Ti\n0.000000 0.000000 0.912153 Cu\n0.000000 0.000000 0.087043 Cu\n0.500000 0.000000 0.923943 O\n0.000000 0.500000 0.923943 O\n0.500000 0.000000 0.076302 O\n0.000000 0.500000 0.076302 O\n0.000000 0.000000 0.794406 O\n0.000000 0.000000 0.205701 O\n0.000000 0.000000 0.596140 O\n0.000000 0.000000 0.402212 O\n0.500000 0.000000 0.691263 O\n0.000000 0.500000 0.691263 O\n0.500000 0.000000 0.308911 O\n0.000000 0.500000 0.308911 O\n0.500000 0.000000 0.496532 O\n0.000000 0.500000 0.496532 O\n",
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],
"chemical_system": "Ba-Ca-Cu-Eu-O-Ti",
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"volume": 304.9229977344818,
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"formula_full": "Ba2 Ca1 Eu2 Ti3 Cu2 O14",
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"energy": -199.30135047,
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}
]
}