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{
"id": "mp-754862",
"created_at": "2022-09-04T14:39:08.500743Z",
"structure_string": "V3 Sb1 P4 O16\n1.0\n5.032801 0.004396 -0.000003\n0.006783 10.316966 -0.000001\n-0.000003 -0.000001 6.040567\nV Sb P O\n3 1 4 16\ndirect\n0.471906 0.228195 0.750002 V\n0.532524 0.779079 0.249999 V\n0.976563 0.265828 0.249993 V\n0.026181 0.723496 0.749999 Sb\n0.110418 0.597223 0.250001 P\n0.414590 0.100150 0.250001 P\n0.570030 0.913357 0.749998 P\n0.905194 0.387358 0.750002 P\n0.120091 0.450063 0.250000 O\n0.276389 0.661675 0.054089 O\n0.276388 0.661675 0.445906 O\n0.205447 0.366552 0.750000 O\n0.268653 0.894306 0.750000 O\n0.266973 0.171802 0.051962 O\n0.266973 0.171801 0.448042 O\n0.360448 0.954124 0.249999 O\n0.638478 0.056830 0.749999 O\n0.706173 0.842201 0.547592 O\n0.706173 0.842201 0.952408 O\n0.713054 0.125656 0.250002 O\n0.825224 0.648079 0.249998 O\n0.766207 0.314447 0.549524 O\n0.766209 0.314448 0.950482 O\n0.829715 0.529448 0.750001 O\n",
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{
"id": "mp-1175763",
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"structure_string": "Li9 Mn2 Co5 O16\n1.0\n-2.968178 0.000000 0.000000\n-0.007601 -9.982580 0.000000\n1.424161 4.458678 9.694598\nLi Mn Co O\n9 2 5 16\ndirect\n0.387651 0.313919 0.264053 Li\n0.111792 0.429757 0.736041 Li\n0.888208 0.570243 0.263959 Li\n0.872537 0.067025 0.254744 Li\n0.624083 0.181269 0.746510 Li\n0.375917 0.818731 0.253490 Li\n0.127463 0.932975 0.745256 Li\n0.612349 0.686081 0.735947 Li\n0.000000 0.500000 0.500000 Li\n0.262516 0.371920 0.001938 Mn\n0.737484 0.628080 0.998062 Mn\n0.503763 0.740868 0.501020 Co\n0.222567 0.885187 0.998476 Co\n0.000000 0.000000 0.500000 Co\n0.777433 0.114813 0.001524 Co\n0.496237 0.259132 0.498980 Co\n0.819792 0.350186 0.112778 O\n0.559754 0.447372 0.619010 O\n0.297531 0.588862 0.105999 O\n0.321340 0.095639 0.122321 O\n0.081660 0.206932 0.616549 O\n0.785431 0.831303 0.111530 O\n0.560478 0.955957 0.611793 O\n0.077361 0.719428 0.615589 O\n0.922639 0.280572 0.384411 O\n0.702469 0.411138 0.894001 O\n0.440246 0.552628 0.380990 O\n0.439522 0.044043 0.388207 O\n0.214569 0.168697 0.888470 O\n0.918340 0.793068 0.383451 O\n0.678660 0.904361 0.877679 O\n0.180208 0.649814 0.887222 O\n",
"nsites": 32,
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"elements": [
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],
"chemical_system": "Co-Li-Mn-O",
"density": 4.179513462960794,
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"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
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"energy": -207.04944626,
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"spacegroup": 2
},
{
"id": "mp-1212065",
"created_at": "2022-09-04T14:39:08.494174Z",
"structure_string": "K8 H4 Ru4 Cl20\n1.0\n7.362611 0.000000 0.000000\n0.000000 9.313602 0.000000\n0.000000 0.000000 13.766686\nK H Ru Cl\n8 4 4 20\ndirect\n0.851467 0.500402 0.851462 K\n0.148533 0.499598 0.148538 K\n0.351467 0.499598 0.648538 K\n0.148533 0.000402 0.148538 K\n0.648533 0.500402 0.351462 K\n0.851467 0.999598 0.851462 K\n0.648533 0.999598 0.351462 K\n0.351467 0.000402 0.648538 K\n0.944126 0.750000 0.509357 H\n0.055874 0.250000 0.490643 H\n0.444126 0.250000 0.990643 H\n0.555874 0.750000 0.009357 H\n0.814982 0.750000 0.602694 Ru\n0.185018 0.250000 0.397306 Ru\n0.314982 0.250000 0.897306 Ru\n0.685018 0.750000 0.102694 Ru\n0.604346 0.750000 0.752901 Cl\n0.395654 0.250000 0.247099 Cl\n0.104346 0.250000 0.747099 Cl\n0.895654 0.750000 0.252901 Cl\n0.823069 0.504057 0.596931 Cl\n0.176931 0.495943 0.403069 Cl\n0.323069 0.495943 0.903069 Cl\n0.176931 0.004057 0.403069 Cl\n0.676931 0.504057 0.096931 Cl\n0.823069 0.995943 0.596931 Cl\n0.676931 0.995943 0.096931 Cl\n0.323069 0.004057 0.903069 Cl\n0.078495 0.750000 0.703369 Cl\n0.921505 0.250000 0.296631 Cl\n0.578495 0.250000 0.796631 Cl\n0.421505 0.750000 0.203369 Cl\n0.554447 0.750000 0.498977 Cl\n0.445553 0.250000 0.501023 Cl\n0.054447 0.250000 0.001023 Cl\n0.945553 0.750000 0.998977 Cl\n",
"nsites": 36,
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"elements": [
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],
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"formula_full": "K8 H4 Ru4 Cl20",
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"spacegroup": 62
},
{
"id": "mp-850022",
"created_at": "2022-09-04T14:39:08.491629Z",
"structure_string": "Li8 V6 P16 O58\n1.0\n4.881631 8.444786 0.000000\n-4.881631 8.444786 0.000000\n0.000000 0.094503 14.166541\nLi V P O\n8 6 16 58\ndirect\n0.910321 0.330437 0.438850 Li\n0.765605 0.332063 0.941739 Li\n0.330437 0.910321 0.938850 Li\n0.668504 0.231031 0.557136 Li\n0.332063 0.765605 0.441739 Li\n0.231031 0.668504 0.057136 Li\n0.951912 0.010345 0.004260 Li\n0.010345 0.951912 0.504260 Li\n0.565901 0.433757 0.750861 V\n0.433757 0.565901 0.250861 V\n0.566715 0.996196 0.250452 V\n0.438534 0.004225 0.748726 V\n0.996196 0.566715 0.750452 V\n0.004225 0.438534 0.248726 V\n0.916497 0.781676 0.161039 P\n0.781676 0.916497 0.661039 P\n0.914646 0.312565 0.653322 P\n0.665254 0.666692 0.868699 P\n0.666692 0.665254 0.368699 P\n0.776949 0.315510 0.159111 P\n0.687342 0.222651 0.338629 P\n0.312565 0.914646 0.153322 P\n0.695183 0.083437 0.846382 P\n0.315510 0.776949 0.659111 P\n0.222651 0.687342 0.838629 P\n0.332050 0.335932 0.632084 P\n0.335932 0.332050 0.132084 P\n0.083437 0.695183 0.346382 P\n0.220514 0.083027 0.337164 P\n0.083027 0.220514 0.837164 P\n0.005996 0.788658 0.432053 O\n0.914518 0.742064 0.665690 O\n0.788658 0.005996 0.932053 O\n0.742064 0.914518 0.165690 O\n0.923147 0.619023 0.171506 O\n0.811046 0.668494 0.820633 O\n0.912816 0.469815 0.672098 O\n0.989908 0.206061 0.916925 O\n0.915405 0.349967 0.172104 O\n0.668494 0.811046 0.320633 O\n0.619023 0.923147 0.671506 O\n0.814539 0.513680 0.327752 O\n0.665678 0.666092 0.973787 O\n0.666092 0.665678 0.473787 O\n0.673054 0.512140 0.829892 O\n0.469815 0.912816 0.172098 O\n0.513680 0.814539 0.827752 O\n0.743349 0.339706 0.662976 O\n0.796848 0.201354 0.248046 O\n0.773347 0.220467 0.427469 O\n0.795078 0.230251 0.068623 O\n0.619655 0.468003 0.171864 O\n0.512140 0.673054 0.329892 O\n0.656404 0.258377 0.839192 O\n0.468003 0.619655 0.671864 O\n0.349967 0.915405 0.672104 O\n0.801421 0.998638 0.753688 O\n0.794105 0.003802 0.577014 O\n0.206061 0.989908 0.416925 O\n0.656760 0.082462 0.333741 O\n0.529853 0.380500 0.326264 O\n0.339706 0.743349 0.162975 O\n0.486840 0.327926 0.667886 O\n0.380500 0.529853 0.826264 O\n0.220467 0.773347 0.927469 O\n0.230251 0.795078 0.568623 O\n0.201354 0.796848 0.748046 O\n0.258377 0.656404 0.339192 O\n0.479352 0.186167 0.180359 O\n0.540871 0.076137 0.831140 O\n0.327926 0.486840 0.167886 O\n0.328679 0.327344 0.027780 O\n0.327344 0.328679 0.527780 O\n0.186167 0.479352 0.680359 O\n0.382739 0.075278 0.328339 O\n0.334668 0.187055 0.682374 O\n0.082462 0.656760 0.833741 O\n0.998638 0.801421 0.253688 O\n0.003802 0.794105 0.077014 O\n0.076137 0.540871 0.331140 O\n0.187055 0.334668 0.182374 O\n0.075278 0.382739 0.828339 O\n0.258377 0.084766 0.839160 O\n0.236734 0.985216 0.060994 O\n0.196091 0.013854 0.238523 O\n0.084766 0.258377 0.339160 O\n0.985216 0.236734 0.560994 O\n0.013854 0.196091 0.738523 O\n",
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"density": 2.5373031270662274,
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"formula_full": "Li8 V6 P16 O58",
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{
"id": "mp-1041453",
"created_at": "2022-09-04T14:39:08.489651Z",
"structure_string": "Ca4 Cu8 W8 O32\n1.0\n9.058561 0.000000 0.000000\n0.000000 6.801790 0.000000\n0.000000 0.160906 13.188215\nCa Cu W O\n4 8 8 32\ndirect\n0.164263 0.121949 0.047413 Ca\n0.835737 0.878051 0.952587 Ca\n0.664263 0.878051 0.452587 Ca\n0.335737 0.121949 0.547413 Ca\n0.190361 0.765399 0.860865 Cu\n0.048614 0.387136 0.621406 Cu\n0.951386 0.612864 0.378594 Cu\n0.809639 0.234601 0.139135 Cu\n0.309639 0.765399 0.360865 Cu\n0.451386 0.387136 0.121406 Cu\n0.690361 0.234601 0.639135 Cu\n0.548614 0.612864 0.878594 Cu\n0.457515 0.094301 0.844594 W\n0.042485 0.094301 0.344594 W\n0.077211 0.606524 0.136794 W\n0.957515 0.905699 0.655406 W\n0.922789 0.393476 0.863206 W\n0.577211 0.393476 0.363206 W\n0.422789 0.606524 0.636794 W\n0.542485 0.905699 0.155406 W\n0.228830 0.025258 0.390915 O\n0.003053 0.668202 0.603531 O\n0.566252 0.189430 0.456226 O\n0.066252 0.810570 0.043774 O\n0.271170 0.025258 0.890915 O\n0.771170 0.974742 0.609085 O\n0.094976 0.088911 0.610967 O\n0.898290 0.488880 0.133566 O\n0.601710 0.488880 0.633566 O\n0.881068 0.306570 0.735623 O\n0.381068 0.693430 0.764377 O\n0.101710 0.511120 0.866434 O\n0.905024 0.911089 0.389033 O\n0.538094 0.878528 0.292569 O\n0.279848 0.435023 0.597010 O\n0.220152 0.435023 0.097010 O\n0.038094 0.121472 0.207431 O\n0.398290 0.511120 0.366434 O\n0.461906 0.121472 0.707431 O\n0.433748 0.810570 0.543774 O\n0.496947 0.668202 0.103531 O\n0.118932 0.693430 0.264377 O\n0.728830 0.974742 0.109085 O\n0.405024 0.088911 0.110967 O\n0.933748 0.189430 0.956226 O\n0.779848 0.564977 0.902990 O\n0.996947 0.331798 0.396469 O\n0.503053 0.331798 0.896469 O\n0.594976 0.911089 0.889033 O\n0.720152 0.564977 0.402990 O\n0.618932 0.306570 0.235623 O\n0.961906 0.878528 0.792569 O\n",
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"formula_full": "Ca4 Cu8 W8 O32",
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{
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"structure_string": "K2 Sc1 Ag1 Br6\n1.0\n0.000000 5.500174 5.500174\n5.500174 0.000000 5.500174\n5.500174 5.500174 0.000000\nK Sc Ag Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.000000 0.000000 0.000000 Sc\n0.500000 0.500000 0.500000 Ag\n0.758476 0.241524 0.241524 Br\n0.241524 0.241524 0.758476 Br\n0.241524 0.758476 0.758476 Br\n0.241524 0.758476 0.241524 Br\n0.758476 0.241524 0.758476 Br\n0.758476 0.758476 0.241524 Br\n",
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{
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"structure_string": "Ce4 Se8\n1.0\n6.809200 5.573715 0.000000\n-6.809200 5.573715 0.000000\n0.000000 1.612386 8.930500\nCe Se\n4 8\ndirect\n0.043450 0.963597 0.998664 Ce\n0.963597 0.043450 0.498664 Ce\n0.366372 0.536668 0.915205 Ce\n0.536668 0.366372 0.415205 Ce\n0.280866 0.124124 0.471634 Se\n0.124124 0.280866 0.971634 Se\n0.889493 0.861254 0.281598 Se\n0.861254 0.889493 0.781598 Se\n0.488093 0.560125 0.622012 Se\n0.560125 0.488093 0.122012 Se\n0.283633 0.812046 0.960417 Se\n0.812046 0.283633 0.460417 Se\n",
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{
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