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{
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"results": [
{
"id": "mp-1190895",
"created_at": "2022-09-04T14:44:58.089090Z",
"structure_string": "Dy4 Mn4 B16\n1.0\n5.905847 0.000000 0.000000\n0.000000 11.425322 0.000000\n0.000000 0.000000 3.408125\nDy Mn B\n4 4 16\ndirect\n0.626576 0.349417 0.000000 Dy\n0.373424 0.650583 0.000000 Dy\n0.126576 0.150583 0.000000 Dy\n0.873424 0.849417 0.000000 Dy\n0.628168 0.083745 0.000000 Mn\n0.371832 0.916255 0.000000 Mn\n0.128168 0.416255 0.000000 Mn\n0.871832 0.583745 0.000000 Mn\n0.781760 0.183783 0.500000 B\n0.218240 0.816217 0.500000 B\n0.281760 0.316217 0.500000 B\n0.718240 0.683783 0.500000 B\n0.862064 0.032225 0.500000 B\n0.137936 0.967775 0.500000 B\n0.362064 0.467775 0.500000 B\n0.637936 0.532225 0.500000 B\n0.888175 0.454024 0.500000 B\n0.111825 0.545976 0.500000 B\n0.388175 0.045976 0.500000 B\n0.611825 0.954024 0.500000 B\n0.975932 0.309254 0.500000 B\n0.024068 0.690746 0.500000 B\n0.475932 0.190746 0.500000 B\n0.524068 0.809254 0.500000 B\n",
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{
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"structure_string": "Na6 Mo2 N2 O6\n1.0\n5.707636 0.000000 0.000000\n0.000000 6.293860 0.000000\n0.000000 0.000000 7.355650\nNa Mo N O\n6 2 2 6\ndirect\n0.512213 0.835335 0.000000 Na\n0.510169 0.328317 0.744578 Na\n0.510169 0.328317 0.255422 Na\n0.010169 0.671683 0.244578 Na\n0.012213 0.164665 0.500000 Na\n0.010169 0.671683 0.755422 Na\n0.502599 0.827145 0.500000 Mo\n0.002599 0.172855 0.000000 Mo\n0.695705 0.176275 0.000000 N\n0.195705 0.823725 0.500000 N\n0.603480 0.686464 0.290755 O\n0.103480 0.313536 0.209245 O\n0.103480 0.313536 0.790755 O\n0.603480 0.686464 0.709245 O\n0.101285 0.890466 0.000000 O\n0.601285 0.109534 0.500000 O\n",
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"formula_full": "Na6 Mo2 N2 O6",
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"energy": -101.87776727,
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"updated_at": "2021-11-28T01:36:44.265000Z",
"spacegroup": 31
},
{
"id": "mp-1227522",
"created_at": "2022-09-04T14:44:58.141600Z",
"structure_string": "Ca12 Al2 Cr6 Si12 O48\n1.0\n6.054197 8.542547 0.000000\n-6.054197 8.542547 0.000000\n0.000000 8.540950 8.581520\nCa Al Cr Si O\n12 2 6 12 48\ndirect\n0.625030 0.374970 0.750000 Ca\n0.875430 0.124570 0.250000 Ca\n0.750254 0.749786 0.625182 Ca\n0.250214 0.249746 0.874818 Ca\n0.625198 0.125219 0.625005 Ca\n0.874781 0.374802 0.874995 Ca\n0.374970 0.625030 0.250000 Ca\n0.124570 0.875430 0.750000 Ca\n0.249746 0.250214 0.374818 Ca\n0.749786 0.750254 0.125182 Ca\n0.374802 0.874781 0.374995 Ca\n0.125219 0.625198 0.125005 Ca\n0.000000 0.500000 0.500000 Al\n0.500000 0.000000 0.000000 Al\n0.500000 0.000000 0.500000 Cr\n0.000000 0.500000 0.000000 Cr\n0.500000 0.500000 0.000000 Cr\n0.000000 0.000000 0.500000 Cr\n0.500000 0.500000 0.500000 Cr\n0.000000 0.000000 0.000000 Cr\n0.374684 0.625316 0.750000 Si\n0.126938 0.873062 0.250000 Si\n0.747858 0.752026 0.876183 Si\n0.247974 0.252142 0.623817 Si\n0.876461 0.375797 0.375648 Si\n0.624203 0.123539 0.124352 Si\n0.625316 0.374684 0.250000 Si\n0.873062 0.126938 0.750000 Si\n0.252142 0.247974 0.123817 Si\n0.752026 0.747858 0.376183 Si\n0.123539 0.624203 0.624352 Si\n0.375797 0.876461 0.875648 Si\n0.310824 0.886202 0.196694 O\n0.113798 0.689176 0.303306 O\n0.194217 0.616335 0.892963 O\n0.383665 0.805783 0.607037 O\n0.196349 0.394848 0.492389 O\n0.296358 0.108105 0.586377 O\n0.891895 0.703642 0.913623 O\n0.605152 0.803651 0.007611 O\n0.491301 0.086588 0.305128 O\n0.583374 0.991955 0.112997 O\n0.913412 0.508699 0.194872 O\n0.008045 0.416626 0.387003 O\n0.689176 0.113798 0.803306 O\n0.886202 0.310824 0.696694 O\n0.805783 0.383665 0.107037 O\n0.616335 0.194217 0.392963 O\n0.803651 0.605152 0.507611 O\n0.703642 0.891895 0.413623 O\n0.108105 0.296358 0.086377 O\n0.394848 0.196349 0.992389 O\n0.508699 0.913412 0.694872 O\n0.416626 0.008045 0.887003 O\n0.086588 0.491301 0.805128 O\n0.991955 0.583374 0.612997 O\n0.796341 0.893163 0.694417 O\n0.702862 0.607558 0.884445 O\n0.106837 0.203659 0.805583 O\n0.392442 0.297138 0.615555 O\n0.509634 0.587233 0.796471 O\n0.412767 0.490366 0.703529 O\n0.087652 0.007645 0.107703 O\n0.992355 0.912348 0.392297 O\n0.694408 0.383881 0.509357 O\n0.884499 0.194877 0.412752 O\n0.805123 0.115501 0.087248 O\n0.616119 0.305592 0.990643 O\n0.203659 0.106837 0.305583 O\n0.297138 0.392442 0.115555 O\n0.893163 0.796341 0.194417 O\n0.607558 0.702862 0.384445 O\n0.490366 0.412767 0.203529 O\n0.587233 0.509634 0.296471 O\n0.912348 0.992355 0.892297 O\n0.007645 0.087652 0.607703 O\n0.305592 0.616119 0.490643 O\n0.115501 0.805123 0.587248 O\n0.194877 0.884499 0.912752 O\n0.383881 0.694408 0.009357 O\n",
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"elements": [
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"Al",
"Cr",
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"O"
],
"chemical_system": "Al-Ca-Cr-O-Si",
"density": 3.651425856959862,
"density_atomic": 0.090126363247423,
"volume": 887.6426066408205,
"volume_molar": 6.681885902205416,
"formula_full": "Ca12 Al2 Cr6 Si12 O48",
"formula_reduced": "Ca6AlCr3(SiO4)6",
"formula_anonymous": "AB3C6D6E24",
"energy": -652.3700330600001,
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"updated_at": "2021-11-28T01:36:44.256000Z",
"spacegroup": 15
},
{
"id": "mp-22351",
"created_at": "2022-09-04T14:44:58.142748Z",
"structure_string": "Nb1 Ru3 C1\n1.0\n4.065138 0.000000 0.000000\n0.000000 4.065138 0.000000\n0.000000 0.000000 4.065138\nNb Ru C\n1 3 1\ndirect\n0.000000 0.000000 0.000000 Nb\n0.000000 0.500000 0.500000 Ru\n0.500000 0.000000 0.500000 Ru\n0.500000 0.500000 0.000000 Ru\n0.500000 0.500000 0.500000 C\n",
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"volume": 67.17781588639421,
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"formula_full": "Nb1 Ru3 C1",
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"spacegroup": 221
},
{
"id": "mp-1246509",
"created_at": "2022-09-04T14:44:58.144244Z",
"structure_string": "Ca6 Co6 N10\n1.0\n5.535315 -0.002021 -0.039382\n-0.626736 6.724064 -0.059073\n-1.982977 -2.808475 7.513185\nCa Co N\n6 6 10\ndirect\n0.817265 0.410887 0.611145 Ca\n0.182735 0.589113 0.388855 Ca\n0.658228 0.867007 0.869940 Ca\n0.341772 0.132993 0.130060 Ca\n0.658888 0.667247 0.201354 Ca\n0.341112 0.332753 0.798646 Ca\n0.913581 0.320705 0.974135 Co\n0.086419 0.679295 0.025865 Co\n0.686518 0.947800 0.562183 Co\n0.313482 0.052200 0.437817 Co\n0.103648 0.882701 0.712827 Co\n0.896352 0.117299 0.287173 Co\n0.934085 0.112371 0.776581 N\n0.065915 0.887629 0.223419 N\n0.820118 0.699357 0.516244 N\n0.179882 0.300643 0.483756 N\n0.748499 0.533316 0.904441 N\n0.251501 0.466684 0.095559 N\n0.371459 0.948617 0.623472 N\n0.628541 0.051383 0.376528 N\n0.225329 0.769065 0.881455 N\n0.774671 0.230935 0.118545 N\n",
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{
"id": "mp-1105567",
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"structure_string": "Nd14 Pt6\n1.0\n0.000000 0.000000 -6.522630\n-5.087470 -8.835974 0.000000\n-5.087470 8.835974 0.000000\nNd Pt\n14 6\ndirect\n0.456522 0.333278 0.666722 Nd\n0.956522 0.666722 0.333278 Nd\n0.247869 0.127030 0.872970 Nd\n0.248388 0.745666 0.872773 Nd\n0.248388 0.127227 0.254334 Nd\n0.747869 0.872970 0.127030 Nd\n0.748388 0.254334 0.127227 Nd\n0.748388 0.872773 0.745666 Nd\n0.441786 0.537736 0.462264 Nd\n0.442076 0.924861 0.462297 Nd\n0.442076 0.537703 0.075139 Nd\n0.941786 0.462264 0.537736 Nd\n0.942076 0.075139 0.537703 Nd\n0.942076 0.462297 0.924861 Nd\n0.188470 0.810953 0.189047 Pt\n0.188712 0.378072 0.188847 Pt\n0.188712 0.811153 0.621928 Pt\n0.688470 0.189047 0.810953 Pt\n0.688712 0.621928 0.811153 Pt\n0.688712 0.188847 0.378072 Pt\n",
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{
"id": "mp-1211301",
"created_at": "2022-09-04T14:44:58.234520Z",
"structure_string": "K2 Sm2 C4 O12\n1.0\n4.873874 4.356703 0.000000\n-4.873874 4.356703 0.000000\n0.000000 2.573039 6.628988\nK Sm C O\n2 2 4 12\ndirect\n0.620145 0.379855 0.750000 K\n0.379855 0.620145 0.250000 K\n0.097187 0.902813 0.750000 Sm\n0.902813 0.097187 0.250000 Sm\n0.645504 0.889790 0.757979 C\n0.354496 0.110210 0.242021 C\n0.110210 0.354496 0.742021 C\n0.889790 0.645504 0.257979 C\n0.447080 0.895704 0.779492 O\n0.552920 0.104296 0.220508 O\n0.104296 0.552920 0.720508 O\n0.895704 0.447080 0.279492 O\n0.712091 0.750584 0.881841 O\n0.287909 0.249416 0.118159 O\n0.249416 0.287909 0.618159 O\n0.750584 0.712091 0.381841 O\n0.794562 0.030957 0.610387 O\n0.205438 0.969043 0.389613 O\n0.969043 0.205438 0.889613 O\n0.030957 0.794562 0.110387 O\n",
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{
"id": "mp-1105811",
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"structure_string": "Sc4 Mn4 O12\n1.0\n5.105041 -0.000019 -0.345720\n-0.000019 5.422535 0.000028\n-0.039218 0.000041 7.904287\nSc Mn O\n4 4 12\ndirect\n0.024726 0.929395 0.230364 Sc\n0.524721 0.570608 0.730366 Sc\n0.975282 0.070606 0.769633 Sc\n0.475279 0.429397 0.269637 Sc\n0.000001 0.500007 0.500003 Mn\n0.499999 0.000002 0.000000 Mn\n0.500005 0.000002 0.499995 Mn\n0.999999 0.499997 0.999998 Mn\n0.204855 0.181262 0.400199 O\n0.704839 0.318735 0.900199 O\n0.795146 0.818735 0.599804 O\n0.295145 0.681267 0.099801 O\n0.847950 0.577566 0.273113 O\n0.347943 0.922426 0.773102 O\n0.152055 0.422422 0.726898 O\n0.652064 0.077568 0.226895 O\n0.318800 0.687380 0.447070 O\n0.818796 0.812615 0.947075 O\n0.681196 0.312629 0.552924 O\n0.181199 0.187380 0.052926 O\n",
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{
"id": "mp-18062",
"created_at": "2022-09-04T14:44:58.108294Z",
"structure_string": "Na10 Yb1 Sn12\n1.0\n-5.645925 5.645925 5.645925\n5.645925 -5.645925 5.645925\n5.645925 5.645925 -5.645925\nNa Yb Sn\n10 1 12\ndirect\n0.500000 0.250000 0.750000 Na\n0.750000 0.250000 0.500000 Na\n0.250000 0.750000 0.500000 Na\n0.500000 0.750000 0.250000 Na\n0.615219 0.000000 0.000000 Na\n0.384781 0.384781 0.384781 Na\n0.000000 0.615219 0.000000 Na\n0.000000 0.000000 0.615219 Na\n0.750000 0.500000 0.250000 Na\n0.250000 0.500000 0.750000 Na\n0.000000 0.000000 0.000000 Yb\n0.000000 0.187989 0.370413 Sn\n0.812011 0.182424 0.812011 Sn\n0.629587 0.629587 0.817576 Sn\n0.370413 0.187989 0.000000 Sn\n0.187989 0.370413 0.000000 Sn\n0.370413 0.000000 0.187989 Sn\n0.629587 0.817576 0.629587 Sn\n0.817576 0.629587 0.629587 Sn\n0.000000 0.370413 0.187989 Sn\n0.812011 0.812011 0.182424 Sn\n0.182424 0.812011 0.812011 Sn\n0.187989 0.000000 0.370413 Sn\n",
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{
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"structure_string": "Li5 Br2 N1\n1.0\n-1.958239 3.044730 5.921875\n1.958239 -3.044730 5.921875\n1.958239 3.044730 -5.921875\nLi Br N\n5 2 1\ndirect\n0.903113 0.120194 0.782919 Li\n0.096887 0.879806 0.217081 Li\n0.662725 0.879806 0.782919 Li\n0.000000 0.500000 0.500000 Li\n0.337275 0.120194 0.217081 Li\n0.326342 0.326342 0.000000 Br\n0.673658 0.673658 0.000000 Br\n0.000000 0.000000 0.000000 N\n",
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{
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"structure_string": "K8 Li8 Cr8 O32\n1.0\n5.277399 0.000000 0.000000\n0.000000 8.489167 0.000000\n0.000000 0.000000 19.765416\nK Li Cr O\n8 8 8 32\ndirect\n0.794176 0.481396 0.235295 K\n0.767560 0.174202 0.052211 K\n0.267560 0.325798 0.552211 K\n0.267560 0.825798 0.947789 K\n0.767560 0.674202 0.447789 K\n0.794176 0.981396 0.264705 K\n0.294176 0.018604 0.735295 K\n0.294176 0.518604 0.764705 K\n0.246659 0.498072 0.056710 Li\n0.246926 0.308424 0.344895 Li\n0.746926 0.191576 0.844895 Li\n0.746926 0.691576 0.655105 Li\n0.246659 0.998072 0.443290 Li\n0.746659 0.001928 0.556710 Li\n0.746659 0.501928 0.943290 Li\n0.246926 0.808424 0.155105 Li\n0.748411 0.795144 0.822561 Cr\n0.248411 0.204856 0.177439 Cr\n0.250504 0.782757 0.572272 Cr\n0.248411 0.704856 0.322561 Cr\n0.750504 0.717243 0.072272 Cr\n0.250504 0.282757 0.927728 Cr\n0.748411 0.295144 0.677439 Cr\n0.750504 0.217243 0.427728 Cr\n0.617191 0.555128 0.037925 O\n0.204490 0.133970 0.979575 O\n0.637945 0.763353 0.744510 O\n0.065071 0.192015 0.418610 O\n0.116181 0.245545 0.853562 O\n0.142747 0.346508 0.125778 O\n0.116181 0.745545 0.646438 O\n0.137945 0.236647 0.255490 O\n0.616181 0.254455 0.353562 O\n0.641591 0.969177 0.849211 O\n0.642747 0.153492 0.625778 O\n0.565071 0.307985 0.918610 O\n0.137945 0.736647 0.244510 O\n0.065071 0.692015 0.081390 O\n0.141591 0.530823 0.349211 O\n0.637945 0.263353 0.755490 O\n0.617191 0.055128 0.462075 O\n0.141591 0.030823 0.150789 O\n0.565071 0.807985 0.581390 O\n0.642747 0.653492 0.874222 O\n0.061650 0.294385 0.678734 O\n0.142747 0.846508 0.374222 O\n0.704490 0.866030 0.020425 O\n0.704490 0.366030 0.479575 O\n0.117191 0.444872 0.962075 O\n0.117191 0.944872 0.537925 O\n0.616181 0.754455 0.146438 O\n0.061650 0.794385 0.821266 O\n0.561650 0.705615 0.321266 O\n0.641591 0.469177 0.650789 O\n0.204490 0.633970 0.520425 O\n0.561650 0.205615 0.178734 O\n",
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}