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{
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"results": [
{
"id": "mp-26294",
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"structure_string": "Mo1 P2 O7\n1.0\n4.043140 3.348118 0.000000\n-4.043140 3.348118 0.000000\n0.000000 0.968065 4.564769\nMo P O\n1 2 7\ndirect\n0.115664 0.884336 0.000000 Mo\n0.663149 0.735336 0.584969 P\n0.264664 0.336851 0.415031 P\n0.545981 0.454019 0.500000 O\n0.437271 0.845486 0.724684 O\n0.803207 0.912432 0.297965 O\n0.850284 0.673339 0.799543 O\n0.087568 0.196793 0.702035 O\n0.154514 0.562729 0.275316 O\n0.326661 0.149716 0.200457 O\n",
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{
"id": "mp-2324",
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"structure_string": "Pr1 Cd2\n1.0\n2.560132 -4.434279 0.000000\n2.560132 4.434279 0.000000\n0.000000 0.000000 3.503320\nPr Cd\n1 2\ndirect\n0.000000 0.000000 0.000000 Pr\n0.333333 0.666667 0.500000 Cd\n0.666667 0.333333 0.500000 Cd\n",
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{
"id": "mp-1102332",
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"structure_string": "Hg4 F8\n1.0\n3.773280 0.000000 0.000000\n0.000000 5.960690 0.000000\n0.000000 0.000000 7.299362\nHg F\n4 8\ndirect\n0.250000 0.758362 0.893110 Hg\n0.250000 0.258362 0.606890 Hg\n0.750000 0.241638 0.106890 Hg\n0.750000 0.741638 0.393110 Hg\n0.250000 0.359441 0.919704 F\n0.250000 0.859441 0.580296 F\n0.750000 0.640559 0.080296 F\n0.750000 0.140559 0.419704 F\n0.250000 0.986769 0.163757 F\n0.250000 0.486769 0.336243 F\n0.750000 0.013231 0.836243 F\n0.750000 0.513231 0.663757 F\n",
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"formula_full": "Hg4 F8",
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},
{
"id": "mp-1224533",
"created_at": "2022-09-04T14:40:27.962407Z",
"structure_string": "K10 Hf2 In2 Mo12 O48\n1.0\n13.200873 -5.393557 0.000000\n13.200873 5.393557 0.000000\n10.997197 0.000000 9.078280\nK Hf In Mo O\n10 2 2 12 48\ndirect\n0.853076 0.853076 0.853076 K\n0.353843 0.353843 0.353843 K\n0.146153 0.146153 0.146153 K\n0.646790 0.646790 0.646790 K\n0.750001 0.364596 0.136869 K\n0.364596 0.136869 0.750001 K\n0.136869 0.750001 0.364596 K\n0.636278 0.862537 0.249841 K\n0.862537 0.249841 0.636278 K\n0.249841 0.636278 0.862537 K\n0.000761 0.000761 0.000761 Hf\n0.249230 0.249230 0.249230 Hf\n0.499441 0.499441 0.499441 In\n0.750683 0.750683 0.750683 In\n0.476742 0.238121 0.882802 Mo\n0.238121 0.882802 0.476742 Mo\n0.882802 0.476742 0.238121 Mo\n0.381807 0.738572 0.977160 Mo\n0.738572 0.977160 0.381807 Mo\n0.977160 0.381807 0.738572 Mo\n0.522672 0.762716 0.117530 Mo\n0.762716 0.117530 0.522672 Mo\n0.117530 0.522672 0.762716 Mo\n0.617870 0.260627 0.023491 Mo\n0.260627 0.023491 0.617870 Mo\n0.023491 0.617870 0.260627 Mo\n0.642407 0.112314 0.906061 O\n0.112314 0.906061 0.642407 O\n0.906061 0.642407 0.112314 O\n0.406005 0.611263 0.142102 O\n0.611263 0.142102 0.406005 O\n0.142102 0.406005 0.611263 O\n0.356434 0.888972 0.093501 O\n0.888972 0.093501 0.356434 O\n0.093501 0.356434 0.888972 O\n0.594388 0.387439 0.858838 O\n0.387439 0.858838 0.594388 O\n0.858838 0.594388 0.387439 O\n0.320662 0.298231 0.037778 O\n0.298231 0.037778 0.320662 O\n0.037778 0.320662 0.298231 O\n0.529415 0.800559 0.821809 O\n0.800559 0.821809 0.529415 O\n0.821809 0.529415 0.800559 O\n0.678753 0.697927 0.970473 O\n0.697927 0.970473 0.678753 O\n0.970473 0.678753 0.697927 O\n0.463409 0.202630 0.178524 O\n0.202630 0.178524 0.463409 O\n0.178524 0.463409 0.202631 O\n0.504682 0.393528 0.706054 O\n0.393528 0.706054 0.504682 O\n0.706054 0.504682 0.393528 O\n0.198164 0.896329 0.003806 O\n0.896329 0.003806 0.198164 O\n0.003806 0.198164 0.896329 O\n0.495335 0.605963 0.294791 O\n0.605963 0.294791 0.495335 O\n0.294791 0.495335 0.605963 O\n0.800334 0.104446 0.996159 O\n0.104446 0.996159 0.800334 O\n0.996159 0.800334 0.104446 O\n0.429327 0.153800 0.882538 O\n0.153800 0.882538 0.429327 O\n0.882538 0.429327 0.153800 O\n0.382464 0.653281 0.929657 O\n0.653281 0.929657 0.382464 O\n0.929657 0.382464 0.653281 O\n0.570599 0.847078 0.118058 O\n0.847078 0.118058 0.570599 O\n0.118058 0.570599 0.847078 O\n0.617006 0.345994 0.070504 O\n0.345994 0.070504 0.617006 O\n0.070504 0.617006 0.345994 O\n",
"nsites": 74,
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"elements": [
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],
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"density_atomic": 0.05724271511546719,
"volume": 1292.7409164769847,
"volume_molar": 10.520361844913252,
"formula_full": "K10 Hf2 In2 Mo12 O48",
"formula_reduced": "K5HfIn(MoO4)6",
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"energy": -572.44750621,
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{
"id": "mp-1175165",
"created_at": "2022-09-04T14:40:27.980486Z",
"structure_string": "Li7 Mn2 Co3 O12\n1.0\n1.478095 7.571123 0.000000\n-1.478095 7.571123 0.000000\n0.000000 3.036945 9.702087\nLi Mn Co O\n7 2 3 12\ndirect\n0.167256 0.167256 0.269953 Li\n0.840053 0.840053 0.732512 Li\n0.493352 0.493352 0.271918 Li\n0.174394 0.174394 0.722830 Li\n0.827976 0.827976 0.265359 Li\n0.498045 0.498045 0.737801 Li\n0.667713 0.667713 0.495926 Li\n0.998430 0.998430 0.999431 Mn\n0.668264 0.668264 0.999340 Mn\n0.332471 0.332471 0.001925 Co\n0.005165 0.005165 0.500335 Co\n0.325541 0.325541 0.502296 Co\n0.234725 0.234725 0.888392 O\n0.922021 0.922021 0.392442 O\n0.575186 0.575186 0.893862 O\n0.261805 0.261805 0.376232 O\n0.919095 0.919095 0.888317 O\n0.577766 0.577766 0.383010 O\n0.072408 0.072408 0.614489 O\n0.745518 0.745518 0.113582 O\n0.416612 0.416612 0.613508 O\n0.090663 0.090663 0.103160 O\n0.753265 0.753265 0.620872 O\n0.432277 0.432277 0.112508 O\n",
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"volume": 217.14898814548656,
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"formula_full": "Li7 Mn2 Co3 O12",
"formula_reduced": "Li7Mn2(CoO4)3",
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"energy": -155.11191613,
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"spacegroup": 8
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{
"id": "mp-662553",
"created_at": "2022-09-04T14:40:27.994485Z",
"structure_string": "B16 Pb16 S40\n1.0\n9.746976 0.000000 0.000000\n0.000000 9.746976 0.000000\n0.000000 0.000000 15.762907\nB Pb S\n16 16 40\ndirect\n0.926330 0.771180 0.431228 B\n0.570136 0.592460 0.815887 B\n0.771180 0.926330 0.568772 B\n0.728820 0.426330 0.681228 B\n0.907540 0.070136 0.065887 B\n0.573670 0.271180 0.818772 B\n0.092460 0.929864 0.565887 B\n0.407540 0.429864 0.684113 B\n0.592460 0.570136 0.184113 B\n0.073670 0.228820 0.931228 B\n0.271180 0.573670 0.181228 B\n0.228820 0.073670 0.068772 B\n0.929864 0.092460 0.434113 B\n0.426330 0.728820 0.318772 B\n0.429864 0.407540 0.315887 B\n0.070136 0.907540 0.934113 B\n0.730182 0.450594 0.429007 Pb\n0.558245 0.856895 0.087640 Pb\n0.049406 0.230182 0.679007 Pb\n0.941755 0.356895 0.162360 Pb\n0.549406 0.269818 0.070993 Pb\n0.058245 0.643105 0.662360 Pb\n0.856895 0.558245 0.912360 Pb\n0.441755 0.143105 0.587640 Pb\n0.643105 0.058245 0.337640 Pb\n0.769818 0.950594 0.820993 Pb\n0.143105 0.441755 0.412360 Pb\n0.269818 0.549406 0.929007 Pb\n0.230182 0.049406 0.320993 Pb\n0.356895 0.941755 0.837640 Pb\n0.950594 0.769818 0.179007 Pb\n0.450594 0.730182 0.570993 Pb\n0.931782 0.932890 0.360013 S\n0.734383 0.594594 0.747891 S\n0.576281 0.750219 0.887817 S\n0.235407 0.235407 0.000000 S\n0.234383 0.905406 0.002109 S\n0.250219 0.923719 0.637817 S\n0.905406 0.234383 0.997891 S\n0.568218 0.432890 0.889987 S\n0.429023 0.883227 0.395084 S\n0.068218 0.067110 0.860013 S\n0.094594 0.765617 0.497891 S\n0.932890 0.931782 0.639987 S\n0.423719 0.249781 0.387817 S\n0.076281 0.749781 0.862183 S\n0.616773 0.929023 0.645084 S\n0.096087 0.096087 0.500000 S\n0.405406 0.265617 0.752109 S\n0.432890 0.568218 0.110013 S\n0.265617 0.405406 0.247891 S\n0.765617 0.094594 0.502109 S\n0.749781 0.076281 0.137817 S\n0.403913 0.596087 0.750000 S\n0.383227 0.070977 0.145084 S\n0.264593 0.735407 0.250000 S\n0.596087 0.403913 0.250000 S\n0.594594 0.734383 0.252109 S\n0.431782 0.567110 0.389987 S\n0.249781 0.423719 0.612183 S\n0.903913 0.903913 0.000000 S\n0.929023 0.616773 0.354916 S\n0.735407 0.264593 0.750000 S\n0.067110 0.068218 0.139987 S\n0.567110 0.431782 0.610013 S\n0.116773 0.570977 0.104916 S\n0.764593 0.764593 0.500000 S\n0.750219 0.576281 0.112183 S\n0.070977 0.383227 0.854916 S\n0.570977 0.116773 0.895084 S\n0.923719 0.250219 0.362183 S\n0.883227 0.429023 0.604916 S\n",
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"formula_full": "B16 Pb16 S40",
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"spacegroup": 92
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{
"id": "mp-860939",
"created_at": "2022-09-04T14:40:28.014028Z",
"structure_string": "Li6 Mn6 P6 O24\n1.0\n-2.655459 4.599389 0.000000\n0.000000 0.000000 26.897593\n2.655458 4.599389 0.000000\nLi Mn P O\n6 6 6 24\ndirect\n0.000000 0.083334 0.000000 Li\n0.000000 0.583334 0.000000 Li\n0.000000 0.250000 0.000000 Li\n0.000000 0.750000 0.000000 Li\n0.000000 0.416666 0.000000 Li\n0.000000 0.916666 0.000000 Li\n0.500000 0.833334 0.000000 Mn\n0.000000 0.166666 0.500000 Mn\n0.500000 0.500000 0.500000 Mn\n0.500000 0.333334 0.000000 Mn\n0.000000 0.666667 0.500000 Mn\n0.500000 0.000000 0.500000 Mn\n0.500000 0.083334 0.000000 P\n0.500000 0.583334 0.000000 P\n0.000000 0.416666 0.500000 P\n0.000000 0.916666 0.500000 P\n0.500000 0.250000 0.500000 P\n0.500000 0.750000 0.500000 P\n0.594813 0.051008 0.180535 O\n0.594813 0.551008 0.180535 O\n0.594813 0.282325 0.224652 O\n0.594813 0.782325 0.224652 O\n0.224652 0.115658 0.180535 O\n0.224652 0.615658 0.180535 O\n0.180535 0.384342 0.224652 O\n0.180535 0.884342 0.224652 O\n0.224652 0.217675 0.594813 O\n0.224652 0.717675 0.594813 O\n0.180535 0.448992 0.594813 O\n0.180535 0.948992 0.594813 O\n0.775348 0.217675 0.405187 O\n0.775348 0.717675 0.405187 O\n0.819465 0.448992 0.405187 O\n0.819465 0.948992 0.405187 O\n0.775348 0.115658 0.819465 O\n0.775348 0.615658 0.819465 O\n0.819465 0.384342 0.775348 O\n0.819465 0.884342 0.775348 O\n0.405187 0.051008 0.819465 O\n0.405187 0.551008 0.819465 O\n0.405187 0.282325 0.775348 O\n0.405187 0.782325 0.775348 O\n",
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"formula_full": "Li6 Mn6 P6 O24",
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{
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"structure_string": "Li1 Eu1 Tc1 O3\n1.0\n3.842744 0.000000 0.000000\n0.000000 3.842744 0.000000\n0.000000 0.000000 5.669963\nLi Eu Tc O\n1 1 1 3\ndirect\n0.000000 0.000000 0.500000 Li\n0.000000 0.000000 0.000000 Eu\n0.500001 0.500001 0.500001 Tc\n0.500001 0.500001 0.000000 O\n0.500001 0.000000 0.500001 O\n0.000000 0.500001 0.500001 O\n",
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{
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"structure_string": "Cr1 Co3\n1.0\n-1.252107 -2.168867 0.000000\n-1.252107 2.168867 0.000000\n0.000000 0.000000 -8.000118\nCr Co\n1 3\ndirect\n0.666680 0.333320 0.375000 Cr\n0.666683 0.333317 0.875000 Co\n0.333319 0.666681 0.125704 Co\n0.333319 0.666681 0.624296 Co\n",
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