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{
"id": "mp-1218164",
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"structure_string": "Sr1 La1 Nd1 Cu2 O6\n1.0\n-1.936511 1.936511 9.979394\n1.936511 -1.936511 9.979394\n1.936511 1.936511 -9.979394\nSr La Nd Cu O\n1 1 1 2 6\ndirect\n0.820900 0.820900 0.000000 Sr\n0.182177 0.182177 0.000000 La\n0.999410 0.999410 0.000000 Nd\n0.409660 0.409660 0.000000 Cu\n0.588490 0.588490 0.000000 Cu\n0.293079 0.293079 0.000000 O\n0.698974 0.698974 0.000000 O\n0.923457 0.423457 0.500000 O\n0.423457 0.923457 0.500000 O\n0.080198 0.580198 0.500000 O\n0.580198 0.080198 0.500000 O\n",
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"spacegroup": 107
},
{
"id": "mp-1232354",
"created_at": "2022-09-04T14:45:25.893747Z",
"structure_string": "Sr1 Nb2 Cu1 O6 F1\n1.0\n-1.929972 1.929972 10.353802\n1.929972 -1.929972 10.353802\n1.929972 1.929972 -10.353802\nSr Nb Cu O F\n1 2 1 6 1\ndirect\n0.000000 0.000000 0.000000 Sr\n0.619455 0.619455 0.000000 Nb\n0.380545 0.380545 0.000000 Nb\n0.750000 0.250000 0.500000 Cu\n0.707826 0.707826 0.000000 O\n0.591889 0.091889 0.500000 O\n0.908111 0.408111 0.500000 O\n0.292174 0.292174 0.000000 O\n0.093280 0.593280 0.500000 O\n0.406720 0.906720 0.500000 O\n0.500000 0.500000 0.000000 F\n",
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"spacegroup": 119
},
{
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"structure_string": "Gd4 P4 H4 C8 O24\n1.0\n-0.038716 0.000000 8.200029\n-7.745924 5.096101 1.996873\n-7.745924 -5.096101 1.996873\nGd P H C O\n4 4 4 8 24\ndirect\n0.258212 0.011244 0.402611 Gd\n0.258212 0.402611 0.011244 Gd\n0.741788 0.988756 0.597389 Gd\n0.741788 0.597389 0.988756 Gd\n0.475632 0.314559 0.314559 P\n0.524368 0.685441 0.685441 P\n0.971274 0.199535 0.199535 P\n0.028726 0.800465 0.800465 P\n0.412774 0.405163 0.405163 H\n0.587226 0.594837 0.594837 H\n0.857101 0.147024 0.147024 H\n0.142899 0.852976 0.852976 H\n0.096704 0.756256 0.309570 C\n0.096704 0.309570 0.756256 C\n0.903296 0.243744 0.690430 C\n0.903296 0.690430 0.243744 C\n0.092299 0.215435 0.664230 C\n0.092299 0.664230 0.215435 C\n0.907701 0.784565 0.335770 C\n0.907701 0.335770 0.784565 C\n0.319761 0.275133 0.275133 O\n0.680239 0.724867 0.724867 O\n0.574101 0.416155 0.161535 O\n0.574101 0.161535 0.416155 O\n0.425899 0.583845 0.838465 O\n0.425899 0.838465 0.583845 O\n0.208776 0.793378 0.350124 O\n0.208776 0.350124 0.793378 O\n0.791224 0.206622 0.649876 O\n0.791224 0.649876 0.206622 O\n0.154649 0.141967 0.141967 O\n0.845351 0.858033 0.858033 O\n0.950559 0.380328 0.125407 O\n0.950559 0.125407 0.380328 O\n0.049441 0.619672 0.874593 O\n0.049441 0.874593 0.619672 O\n0.198356 0.143766 0.596624 O\n0.198356 0.596624 0.143766 O\n0.801644 0.856234 0.403376 O\n0.801644 0.403376 0.856234 O\n0.491982 0.992883 0.209229 O\n0.491982 0.209229 0.992883 O\n0.508018 0.007117 0.790771 O\n0.508018 0.790771 0.007117 O\n",
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"elements": [
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],
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"formula_full": "Gd4 P4 H4 C8 O24",
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"updated_at": "2021-11-28T01:37:03.804000Z",
"spacegroup": 12
},
{
"id": "mp-559451",
"created_at": "2022-09-04T14:45:28.905824Z",
"structure_string": "Ba6 Ce6 C12 O36 F6\n1.0\n3.669643 -6.356008 0.000000\n3.669643 6.356008 0.000000\n0.000000 0.000000 18.655971\nBa Ce C O F\n6 6 12 36 6\ndirect\n0.666667 0.333333 0.552687 Ba\n0.666667 0.333333 0.052687 Ba\n0.000000 0.000000 0.000000 Ba\n0.333333 0.666667 0.447313 Ba\n0.333333 0.666667 0.947313 Ba\n0.000000 0.000000 0.500000 Ba\n0.000000 0.655561 0.750000 Ce\n0.344439 0.344439 0.750000 Ce\n0.000000 0.344439 0.250000 Ce\n0.655561 0.000000 0.750000 Ce\n0.344439 0.000000 0.250000 Ce\n0.655561 0.655561 0.250000 Ce\n0.141858 0.359359 0.617562 C\n0.782500 0.141858 0.382438 C\n0.217500 0.359359 0.117562 C\n0.217500 0.858142 0.617562 C\n0.858142 0.217500 0.882438 C\n0.141858 0.782500 0.117562 C\n0.640641 0.858142 0.117562 C\n0.359359 0.141858 0.882438 C\n0.858142 0.640641 0.382438 C\n0.782500 0.640641 0.882438 C\n0.359359 0.217500 0.382438 C\n0.640641 0.782500 0.617562 C\n0.076220 0.391648 0.557801 O\n0.904520 0.587812 0.320597 O\n0.904520 0.316708 0.820597 O\n0.316708 0.412188 0.179403 O\n0.923780 0.608352 0.442199 O\n0.095480 0.683292 0.179403 O\n0.076220 0.684572 0.057801 O\n0.683292 0.095480 0.320597 O\n0.316708 0.904520 0.679403 O\n0.608352 0.923780 0.057801 O\n0.587812 0.904520 0.179403 O\n0.095480 0.412188 0.679403 O\n0.412188 0.316708 0.320597 O\n0.315428 0.391648 0.057801 O\n0.391648 0.315428 0.442199 O\n0.986979 0.254719 0.380208 O\n0.267740 0.254719 0.880208 O\n0.745281 0.732260 0.380208 O\n0.684572 0.076220 0.442199 O\n0.683292 0.587812 0.820597 O\n0.254719 0.986979 0.119792 O\n0.013021 0.745281 0.619792 O\n0.923780 0.315428 0.942199 O\n0.254719 0.267740 0.619792 O\n0.684572 0.608352 0.942199 O\n0.391648 0.076220 0.942199 O\n0.745281 0.013021 0.880208 O\n0.732260 0.745281 0.119792 O\n0.608352 0.684572 0.557801 O\n0.013021 0.267740 0.119792 O\n0.587812 0.683292 0.679403 O\n0.732260 0.986979 0.619792 O\n0.986979 0.732260 0.880208 O\n0.267740 0.013021 0.380208 O\n0.315428 0.923780 0.557801 O\n0.412188 0.095480 0.820597 O\n0.333333 0.666667 0.797676 F\n0.666667 0.333333 0.702324 F\n0.333333 0.666667 0.297676 F\n0.666667 0.333333 0.202324 F\n0.000000 0.000000 0.250000 F\n0.000000 0.000000 0.750000 F\n",
"nsites": 66,
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"elements": [
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],
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"volume": 870.2741924447977,
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"formula_full": "Ba6 Ce6 C12 O36 F6",
"formula_reduced": "BaCeC2O6F",
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"updated_at": "2021-11-28T01:36:58.783000Z",
"spacegroup": 165
},
{
"id": "mp-1194627",
"created_at": "2022-09-04T14:44:12.583694Z",
"structure_string": "H20 Pb2 C12 S4 I2 N2\n1.0\n4.999743 0.000000 0.000000\n-2.154650 11.749540 0.000000\n-1.099947 -4.921100 11.118798\nH Pb C S I N\n20 2 12 4 2 2\ndirect\n0.241498 0.618791 0.248588 H\n0.758502 0.381209 0.751412 H\n0.971115 0.550472 0.121158 H\n0.028885 0.449528 0.878842 H\n0.113541 0.783767 0.194932 H\n0.886459 0.216233 0.805068 H\n0.761091 0.730129 0.198464 H\n0.238909 0.269871 0.801536 H\n0.244648 0.848166 0.411386 H\n0.755352 0.151834 0.588614 H\n0.963681 0.912015 0.388131 H\n0.036319 0.087985 0.611869 H\n0.639319 0.751790 0.420988 H\n0.360681 0.248210 0.579012 H\n0.925724 0.812187 0.540449 H\n0.074276 0.187813 0.459551 H\n0.773588 0.577763 0.453815 H\n0.226412 0.422237 0.546185 H\n0.123364 0.633191 0.446218 H\n0.876636 0.366809 0.553782 H\n0.240931 0.180283 0.099465 Pb\n0.759069 0.819717 0.900535 Pb\n0.675980 0.441942 0.228467 C\n0.324020 0.558058 0.771533 C\n0.023261 0.611505 0.217164 C\n0.976739 0.388495 0.782836 C\n0.973696 0.740873 0.240257 C\n0.026304 0.259127 0.759743 C\n0.022443 0.823863 0.374536 C\n0.977557 0.176137 0.625464 C\n0.861463 0.758513 0.442727 C\n0.138537 0.241487 0.557273 C\n0.907511 0.627671 0.412619 C\n0.092489 0.372329 0.587381 C\n0.662128 0.349874 0.077514 S\n0.337872 0.650126 0.922486 S\n0.457406 0.388290 0.308993 S\n0.542594 0.611710 0.691007 S\n0.584700 0.031230 0.184557 I\n0.415300 0.968770 0.815443 I\n0.854648 0.553127 0.282076 N\n0.145352 0.446873 0.717924 N\n",
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{
"id": "mp-1212004",
"created_at": "2022-09-04T14:41:19.156210Z",
"structure_string": "Li6 Ni6 B6 P12 H36 O66\n1.0\n4.744120 -8.217056 0.000000\n4.744120 8.217056 0.000000\n0.000000 0.000000 15.878961\nLi Ni B P H O\n6 6 6 12 36 66\ndirect\n0.228690 0.457380 0.250000 Li\n0.542620 0.771310 0.583333 Li\n0.771310 0.542620 0.750000 Li\n0.457380 0.228690 0.083333 Li\n0.228690 0.771310 0.916667 Li\n0.771310 0.228690 0.416667 Li\n0.549807 0.099614 0.250000 Ni\n0.900386 0.450193 0.583333 Ni\n0.450193 0.900386 0.750000 Ni\n0.099614 0.549807 0.083333 Ni\n0.549807 0.450193 0.916667 Ni\n0.450193 0.549807 0.416667 Ni\n0.846808 0.693617 0.250000 B\n0.306383 0.153192 0.583333 B\n0.153192 0.306383 0.750000 B\n0.693617 0.846808 0.083333 B\n0.846808 0.153192 0.916667 B\n0.153192 0.846808 0.416667 B\n0.391791 0.168039 0.413724 P\n0.831961 0.223753 0.747057 P\n0.608209 0.831961 0.913724 P\n0.168039 0.391791 0.919609 P\n0.776247 0.608209 0.080391 P\n0.168039 0.776247 0.247057 P\n0.223753 0.831961 0.586276 P\n0.831961 0.608209 0.419609 P\n0.223753 0.391791 0.580391 P\n0.776247 0.168039 0.086276 P\n0.608209 0.776247 0.252943 P\n0.391791 0.223753 0.752943 P\n0.303469 0.438574 0.068791 H\n0.561426 0.864895 0.402124 H\n0.696531 0.561426 0.568791 H\n0.438574 0.303469 0.264542 H\n0.135105 0.696531 0.735458 H\n0.438574 0.135105 0.902124 H\n0.864895 0.561426 0.931209 H\n0.561426 0.696531 0.764542 H\n0.864895 0.303469 0.235458 H\n0.135105 0.438574 0.431209 H\n0.696531 0.135105 0.597876 H\n0.303469 0.864895 0.097876 H\n0.149551 0.117780 0.041139 H\n0.882220 0.031771 0.374472 H\n0.850449 0.882220 0.541139 H\n0.117780 0.149551 0.292195 H\n0.968229 0.850449 0.707805 H\n0.117780 0.968229 0.874472 H\n0.031771 0.882220 0.958861 H\n0.882220 0.850449 0.792195 H\n0.031771 0.149551 0.207805 H\n0.968229 0.117780 0.458861 H\n0.850449 0.968229 0.625528 H\n0.149551 0.031771 0.125528 H\n0.390973 0.594766 0.124841 H\n0.405234 0.796207 0.458175 H\n0.609027 0.405234 0.624841 H\n0.594766 0.390973 0.208492 H\n0.203793 0.609027 0.791508 H\n0.594766 0.203793 0.958175 H\n0.796207 0.405234 0.875159 H\n0.405234 0.609027 0.708492 H\n0.796207 0.390973 0.291508 H\n0.203793 0.594766 0.375159 H\n0.609027 0.203793 0.541825 H\n0.390973 0.796207 0.041825 H\n0.420060 0.182107 0.512585 O\n0.817893 0.237953 0.845918 O\n0.579940 0.817893 0.012585 O\n0.182107 0.420060 0.820749 O\n0.762047 0.579940 0.179251 O\n0.182107 0.762047 0.345918 O\n0.237953 0.817893 0.487415 O\n0.817893 0.579940 0.320749 O\n0.237953 0.420060 0.679251 O\n0.762047 0.182107 0.987415 O\n0.579940 0.762047 0.154082 O\n0.420060 0.237953 0.654082 O\n0.284408 0.494385 0.116706 O\n0.505615 0.790023 0.450039 O\n0.715592 0.505615 0.616706 O\n0.494385 0.284408 0.216627 O\n0.209977 0.715592 0.783373 O\n0.494385 0.209977 0.950039 O\n0.790023 0.505615 0.883294 O\n0.505615 0.715592 0.716627 O\n0.790023 0.284408 0.283373 O\n0.209977 0.494385 0.383294 O\n0.715592 0.209977 0.549961 O\n0.284408 0.790023 0.049961 O\n0.215850 0.019718 0.397883 O\n0.980282 0.196132 0.731217 O\n0.784150 0.980282 0.897883 O\n0.019718 0.215850 0.935450 O\n0.803868 0.784150 0.064550 O\n0.019718 0.803868 0.231217 O\n0.196132 0.980282 0.602117 O\n0.980282 0.784150 0.435450 O\n0.196132 0.215850 0.564550 O\n0.803868 0.019718 0.102117 O\n0.784150 0.803868 0.268783 O\n0.215850 0.196132 0.768783 O\n0.612191 0.134262 0.121564 O\n0.865738 0.477929 0.454897 O\n0.387809 0.865738 0.621564 O\n0.134262 0.612191 0.211770 O\n0.522071 0.387809 0.788230 O\n0.134262 0.522071 0.954897 O\n0.477929 0.865738 0.878436 O\n0.865738 0.387809 0.711770 O\n0.477929 0.612191 0.288230 O\n0.522071 0.134262 0.378436 O\n0.387809 0.522071 0.545103 O\n0.612191 0.477929 0.045103 O\n0.391461 0.316534 0.377687 O\n0.683466 0.074927 0.711020 O\n0.608539 0.683466 0.877687 O\n0.316534 0.391461 0.955647 O\n0.925073 0.608539 0.044353 O\n0.316534 0.925073 0.211020 O\n0.074927 0.683466 0.622313 O\n0.683466 0.608539 0.455647 O\n0.074927 0.391461 0.544353 O\n0.925073 0.316534 0.122313 O\n0.608539 0.925073 0.288980 O\n0.391461 0.074927 0.788980 O\n0.109709 0.219418 0.250000 O\n0.780582 0.890291 0.583333 O\n0.890291 0.780582 0.750000 O\n0.219418 0.109709 0.083333 O\n0.109709 0.890291 0.916667 O\n0.890291 0.109709 0.416667 O\n",
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