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{
"id": "mp-1100158",
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"structure_string": "Ba1 Hf1 Mg6\n1.0\n3.365120 -5.835141 0.000000\n3.365120 5.835141 0.000000\n0.000000 0.000000 5.368395\nBa Hf Mg\n1 1 6\ndirect\n0.166514 0.833486 0.000000 Ba\n0.345666 0.654334 0.500000 Hf\n0.179840 0.350737 0.000000 Mg\n0.649263 0.820160 0.000000 Mg\n0.666077 0.333923 0.000000 Mg\n0.340967 0.184003 0.500000 Mg\n0.815997 0.659033 0.500000 Mg\n0.835676 0.164324 0.500000 Mg\n",
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{
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"structure_string": "Tm1 Si2 Ru2\n1.0\n-2.086659 2.086659 4.743101\n2.086659 -2.086659 4.743101\n2.086659 2.086659 -4.743101\nTm Si Ru\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Tm\n0.369429 0.369429 0.000000 Si\n0.630571 0.630571 0.000000 Si\n0.250000 0.750000 0.500000 Ru\n0.750000 0.250000 0.500000 Ru\n",
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{
"id": "mp-756472",
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"structure_string": "V3 Sb1 P6 O24\n1.0\n7.659705 -4.288014 0.000000\n7.659705 4.288014 0.000000\n5.259213 0.000000 7.028429\nV Sb P O\n3 1 6 24\ndirect\n0.141953 0.141953 0.141953 V\n0.358506 0.358506 0.358506 V\n0.640723 0.640723 0.640723 V\n0.857502 0.857502 0.857502 Sb\n0.033468 0.460882 0.750518 P\n0.460882 0.750518 0.033468 P\n0.750518 0.033468 0.460882 P\n0.252663 0.966179 0.531469 P\n0.531469 0.252663 0.966179 P\n0.966179 0.531469 0.252663 P\n0.140256 0.500495 0.283112 O\n0.283112 0.140256 0.500495 O\n0.061439 0.283750 0.924762 O\n0.500495 0.283112 0.140256 O\n0.216360 0.431414 0.574477 O\n0.020154 0.636503 0.768210 O\n0.283750 0.924762 0.061439 O\n0.431414 0.574477 0.216360 O\n0.574477 0.216360 0.431414 O\n0.217313 0.994211 0.364179 O\n0.076855 0.945352 0.718588 O\n0.364179 0.217313 0.994211 O\n0.636503 0.768210 0.020154 O\n0.924762 0.061439 0.283750 O\n0.768210 0.020154 0.636503 O\n0.424813 0.786121 0.559386 O\n0.559386 0.424813 0.786121 O\n0.718588 0.076855 0.945352 O\n0.994211 0.364179 0.217313 O\n0.786121 0.559386 0.424813 O\n0.494983 0.723475 0.859926 O\n0.945352 0.718588 0.076855 O\n0.723475 0.859926 0.494983 O\n0.859926 0.494983 0.723475 O\n",
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"elements": [
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"density": 3.037017842279813,
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"volume": 461.69640845294145,
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"formula_full": "V3 Sb1 P6 O24",
"formula_reduced": "V3Sb(PO4)6",
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"energy": -268.28630792,
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"spacegroup": 146
},
{
"id": "mp-755435",
"created_at": "2022-09-04T14:47:02.960197Z",
"structure_string": "Tl4 Au2\n1.0\n-3.909609 3.909609 2.749194\n3.909609 -3.909609 2.749194\n3.909609 3.909609 -2.749194\nTl Au\n4 2\ndirect\n0.652240 0.152240 0.804480 Tl\n0.152240 0.347760 0.500000 Tl\n0.847760 0.652240 0.500000 Tl\n0.347760 0.847760 0.195520 Tl\n0.500000 0.500000 0.000000 Au\n0.000000 0.000000 0.000000 Au\n",
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{
"id": "mp-28837",
"created_at": "2022-09-04T14:47:02.968915Z",
"structure_string": "K12 Rh4 Cl24\n1.0\n7.568152 0.000000 0.000000\n0.000000 12.141622 0.000000\n0.000000 4.002793 12.089918\nK Rh Cl\n12 4 24\ndirect\n0.467487 0.359454 0.401137 K\n0.569953 0.765886 0.182249 K\n0.069953 0.734114 0.817751 K\n0.430047 0.234114 0.817751 K\n0.064625 0.612714 0.180929 K\n0.564625 0.887286 0.819071 K\n0.935375 0.387286 0.819071 K\n0.435375 0.112714 0.180929 K\n0.930047 0.265886 0.182249 K\n0.532513 0.640546 0.598863 K\n0.967487 0.140546 0.598863 K\n0.032513 0.859454 0.401137 K\n0.500000 0.000000 0.500000 Rh\n0.000000 0.500000 0.500000 Rh\n0.500000 0.500000 0.000000 Rh\n0.000000 0.000000 0.000000 Rh\n0.744351 0.400507 0.593739 Cl\n0.312076 0.862382 0.623030 Cl\n0.812076 0.637618 0.376970 Cl\n0.687924 0.137618 0.376970 Cl\n0.871027 0.821639 0.999539 Cl\n0.371027 0.678361 0.000461 Cl\n0.128973 0.178361 0.000461 Cl\n0.628973 0.321639 0.999539 Cl\n0.808388 0.004735 0.146807 Cl\n0.308388 0.495265 0.853193 Cl\n0.191612 0.995265 0.853193 Cl\n0.691612 0.504735 0.146807 Cl\n0.204872 0.898291 0.138950 Cl\n0.704872 0.601709 0.861050 Cl\n0.795128 0.101709 0.861050 Cl\n0.295128 0.398291 0.138950 Cl\n0.001224 0.379838 0.384549 Cl\n0.755649 0.900507 0.593739 Cl\n0.998776 0.620162 0.615451 Cl\n0.498776 0.879838 0.384549 Cl\n0.501224 0.120162 0.615451 Cl\n0.244351 0.099493 0.406261 Cl\n0.255649 0.599493 0.406261 Cl\n0.187924 0.362382 0.623030 Cl\n",
"nsites": 40,
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"elements": [
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],
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"density": 2.5883632455147887,
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"volume": 1110.9382225940096,
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"formula_full": "K12 Rh4 Cl24",
"formula_reduced": "K3RhCl6",
"formula_anonymous": "AB3C6",
"energy": -159.37347570999998,
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{
"id": "mp-24313",
"created_at": "2022-09-04T14:47:03.040926Z",
"structure_string": "Zn4 H24 C8 O24\n1.0\n7.240418 0.000000 0.000000\n0.000000 8.817549 0.000000\n0.000000 1.223792 9.295034\nZn H C O\n4 24 8 24\ndirect\n0.000000 0.500000 0.500000 Zn\n0.500000 0.500000 0.000000 Zn\n0.500000 0.000000 0.500000 Zn\n0.000000 0.000000 0.000000 Zn\n0.098747 0.304551 0.735370 H\n0.598747 0.695449 0.764630 H\n0.901253 0.695449 0.264630 H\n0.401253 0.304551 0.235370 H\n0.151076 0.470489 0.777124 H\n0.651076 0.529511 0.722876 H\n0.848924 0.529511 0.222876 H\n0.348924 0.470489 0.277124 H\n0.102721 0.762513 0.548128 H\n0.602721 0.237487 0.951872 H\n0.897279 0.237487 0.451872 H\n0.397279 0.762513 0.048128 H\n0.887622 0.784487 0.510468 H\n0.387622 0.215513 0.989532 H\n0.112378 0.215513 0.489532 H\n0.612378 0.784487 0.010468 H\n0.199409 0.942567 0.279342 H\n0.699409 0.057433 0.220658 H\n0.800591 0.057433 0.720658 H\n0.300591 0.942567 0.779342 H\n0.475801 0.320118 0.610078 H\n0.975801 0.679882 0.889922 H\n0.524199 0.679882 0.389922 H\n0.024199 0.320118 0.110078 H\n0.273355 0.043502 0.225660 C\n0.773355 0.956498 0.274340 C\n0.726645 0.956498 0.774340 C\n0.226645 0.043502 0.725660 C\n0.882258 0.320184 0.066594 C\n0.382258 0.679816 0.433406 C\n0.117742 0.679816 0.933406 C\n0.617742 0.320184 0.566594 C\n0.120110 0.412635 0.695677 O\n0.620110 0.587365 0.804323 O\n0.879890 0.587365 0.304323 O\n0.379890 0.412635 0.195677 O\n0.977100 0.718724 0.570577 O\n0.477100 0.281276 0.929423 O\n0.022900 0.281276 0.429423 O\n0.522900 0.718724 0.070577 O\n0.227371 0.094447 0.097161 O\n0.727371 0.905553 0.402839 O\n0.772629 0.905553 0.902839 O\n0.272629 0.094447 0.597161 O\n0.399075 0.103145 0.294752 O\n0.899075 0.896855 0.205248 O\n0.600925 0.896855 0.705248 O\n0.100925 0.103145 0.794752 O\n0.720065 0.432989 0.584210 O\n0.220065 0.567011 0.915790 O\n0.279935 0.567011 0.415790 O\n0.779935 0.432989 0.084210 O\n0.666988 0.206375 0.503527 O\n0.166988 0.793625 0.996473 O\n0.333012 0.793625 0.496473 O\n0.833012 0.206375 0.003527 O\n",
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"spacegroup": 14
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{
"id": "mp-1096912",
"created_at": "2022-09-04T14:47:02.945713Z",
"structure_string": "Cr14 N28\n1.0\n2.853985 13.767025 0.000000\n-2.853985 13.767025 0.000000\n0.000000 4.312586 12.297895\nCr N\n14 28\ndirect\n0.930174 0.930174 0.167687 Cr\n0.069826 0.069826 0.832313 Cr\n0.937667 0.937667 0.908138 Cr\n0.062333 0.062333 0.091862 Cr\n0.629724 0.629724 0.712354 Cr\n0.370276 0.370276 0.287646 Cr\n0.621683 0.621683 0.121412 Cr\n0.378317 0.378317 0.878588 Cr\n0.709533 0.709533 0.863364 Cr\n0.290467 0.290467 0.136636 Cr\n0.720876 0.720876 0.213777 Cr\n0.279124 0.279124 0.786223 Cr\n0.718984 0.718984 0.479043 Cr\n0.281016 0.281016 0.520957 Cr\n0.915428 0.915428 0.048464 N\n0.084572 0.084572 0.951536 N\n0.995195 0.995195 0.134528 N\n0.004805 0.004805 0.865472 N\n0.149661 0.659543 0.245538 N\n0.659543 0.149661 0.245538 N\n0.850339 0.340457 0.754462 N\n0.340457 0.850339 0.754462 N\n0.677416 0.677416 0.771346 N\n0.322584 0.322584 0.228654 N\n0.330424 0.838890 0.137958 N\n0.838890 0.330424 0.137958 N\n0.669576 0.161110 0.862042 N\n0.161110 0.669576 0.862042 N\n0.657285 0.657285 0.572427 N\n0.342715 0.342715 0.427573 N\n0.000000 0.500000 0.500000 N\n0.500000 0.000000 0.500000 N\n0.000329 0.510004 0.150357 N\n0.510004 0.000329 0.150357 N\n0.999671 0.489996 0.849643 N\n0.489996 0.999671 0.849643 N\n0.659331 0.659331 0.204851 N\n0.340669 0.340669 0.795149 N\n0.662330 0.662330 0.991953 N\n0.337670 0.337670 0.008047 N\n0.716281 0.716281 0.347984 N\n0.283719 0.283719 0.652016 N\n",
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{
"id": "mp-30026",
"created_at": "2022-09-04T14:47:02.949554Z",
"structure_string": "Sr6 Te8 O22\n1.0\n7.698023 0.000000 0.000000\n-1.799018 9.283648 0.000000\n-3.336679 -2.101274 8.907143\nSr Te O\n6 8 22\ndirect\n0.293261 0.039529 0.117377 Sr\n0.706739 0.960471 0.882623 Sr\n0.861336 0.078536 0.322606 Sr\n0.138664 0.921464 0.677394 Sr\n0.309940 0.533338 0.619819 Sr\n0.690060 0.466662 0.380181 Sr\n0.072337 0.356448 0.202274 Te\n0.927663 0.643552 0.797726 Te\n0.014834 0.250843 0.773337 Te\n0.985166 0.749157 0.226663 Te\n0.465494 0.699217 0.044613 Te\n0.534506 0.300783 0.955387 Te\n0.498448 0.807603 0.460250 Te\n0.501552 0.192397 0.539750 Te\n0.990227 0.557223 0.639564 O\n0.009773 0.442777 0.360436 O\n0.431908 0.600105 0.394700 O\n0.568092 0.399895 0.605300 O\n0.828404 0.215939 0.097083 O\n0.171596 0.784061 0.902917 O\n0.705288 0.143043 0.692345 O\n0.294712 0.856957 0.307655 O\n0.394691 0.815967 0.610023 O\n0.605309 0.184033 0.389977 O\n0.027146 0.145895 0.599450 O\n0.972854 0.854105 0.400550 O\n0.475350 0.304977 0.126365 O\n0.524650 0.695023 0.873635 O\n0.561369 0.905091 0.127574 O\n0.438631 0.094909 0.872426 O\n0.951921 0.894633 0.113417 O\n0.048079 0.105367 0.886583 O\n0.190176 0.220983 0.299788 O\n0.809824 0.779017 0.700212 O\n0.695069 0.638281 0.164370 O\n0.304931 0.361719 0.835630 O\n",
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{
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