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{
"id": "mp-1133317",
"created_at": "2022-09-04T14:43:50.798280Z",
"structure_string": "Na12 Zr8 Si8 P4 O48\n1.0\n9.168262 0.000000 0.000000\n-4.580832 -7.941712 0.000000\n-4.573117 2.327070 -15.501788\nNa Zr Si P O\n12 8 8 4 48\ndirect\n0.071803 0.550558 0.804641 Na\n0.303469 0.818488 0.544073 Na\n0.964325 0.900823 0.721143 Na\n0.400620 0.124230 0.874329 Na\n0.054017 0.080930 0.285983 Na\n0.606559 0.367306 0.619688 Na\n0.304087 0.316231 0.043798 Na\n0.685273 0.670917 0.962623 Na\n0.394043 0.620801 0.371234 Na\n0.602330 0.865152 0.118888 Na\n0.687236 0.170489 0.462557 Na\n0.948900 0.431976 0.207848 Na\n0.650927 0.081190 0.719375 Zr\n0.146222 0.817899 0.971679 Zr\n0.649851 0.582878 0.220817 Zr\n0.851527 0.670159 0.529866 Zr\n0.144043 0.316615 0.470988 Zr\n0.349799 0.421758 0.778895 Zr\n0.849670 0.168044 0.029480 Zr\n0.348194 0.923285 0.280899 Zr\n0.472408 0.837837 0.880815 Si\n0.956795 0.375682 0.623904 Si\n0.248489 0.086816 0.633034 Si\n0.751884 0.408160 0.870313 Si\n0.472846 0.338830 0.381881 Si\n0.955953 0.873289 0.124438 Si\n0.247555 0.586554 0.132001 Si\n0.750731 0.908954 0.368997 Si\n0.043942 0.124403 0.873901 P\n0.528890 0.661079 0.619426 P\n0.044619 0.624870 0.375079 P\n0.529023 0.160395 0.120837 P\n0.001940 0.156074 0.955213 O\n0.120790 0.410248 0.709667 O\n0.429637 0.645214 0.854239 O\n0.633239 0.919537 0.973714 O\n0.005141 0.655996 0.457166 O\n0.291958 0.826602 0.888904 O\n0.531525 0.959750 0.807861 O\n0.768759 0.206246 0.624460 O\n0.119137 0.912778 0.211589 O\n0.421009 0.067485 0.639772 O\n0.068480 0.898086 0.603581 O\n0.436715 0.149260 0.354802 O\n0.746792 0.282106 0.942993 O\n0.075363 0.972454 0.877584 O\n0.743637 0.323634 0.779572 O\n0.265812 0.170479 0.726055 O\n0.932738 0.541796 0.624904 O\n0.250203 0.214088 0.560823 O\n0.632839 0.422137 0.474780 O\n0.936378 0.594914 0.898210 O\n0.581766 0.431678 0.859733 O\n0.290223 0.324317 0.388453 O\n0.530282 0.461790 0.308780 O\n0.221036 0.288648 0.876054 O\n0.768152 0.703115 0.124374 O\n0.480965 0.544406 0.689210 O\n0.703870 0.680755 0.612715 O\n0.417796 0.563053 0.139874 O\n0.065113 0.399130 0.101123 O\n0.377425 0.581237 0.532101 O\n0.753276 0.784839 0.441700 O\n0.071179 0.470446 0.375504 O\n0.737770 0.825943 0.276416 O\n0.260248 0.671201 0.223442 O\n0.931131 0.039601 0.124642 O\n0.255609 0.715295 0.059835 O\n0.559929 0.837711 0.645670 O\n0.932489 0.097499 0.395290 O\n0.578092 0.927573 0.360090 O\n0.893133 0.083759 0.789912 O\n0.223324 0.787141 0.377221 O\n0.478774 0.042774 0.189673 O\n0.701994 0.176955 0.112672 O\n0.994838 0.341949 0.535951 O\n0.376979 0.083953 0.033442 O\n0.566178 0.339291 0.148136 O\n0.893465 0.591026 0.292236 O\n0.995941 0.840186 0.037079 O\n",
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"elements": [
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],
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"density": 3.122169317651015,
"density_atomic": 0.07087728030699393,
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"volume_molar": 8.496574267404213,
"formula_full": "Na12 Zr8 Si8 P4 O48",
"formula_reduced": "Na3Zr2Si2PO12",
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"updated_at": "2021-11-28T01:36:20.462000Z",
"spacegroup": 1
},
{
"id": "mp-1228118",
"created_at": "2022-09-04T14:45:04.124719Z",
"structure_string": "Ba6 Mg2 Ti2 W2 O18\n1.0\n2.935452 -5.084352 0.000000\n2.935452 5.084352 0.000000\n0.000000 0.000000 14.416161\nBa Mg Ti W O\n6 2 2 2 18\ndirect\n0.666667 0.333333 0.593245 Ba\n0.333333 0.666667 0.402358 Ba\n0.333333 0.666667 0.093245 Ba\n0.666667 0.333333 0.902358 Ba\n0.000000 0.000000 0.753949 Ba\n0.000000 0.000000 0.253949 Ba\n0.000000 0.000000 0.497638 Mg\n0.000000 0.000000 0.997638 Mg\n0.666667 0.333333 0.357855 Ti\n0.333333 0.666667 0.857855 Ti\n0.333333 0.666667 0.656764 W\n0.666667 0.333333 0.156764 W\n0.483401 0.966801 0.745664 O\n0.483401 0.516599 0.745664 O\n0.033199 0.516599 0.745664 O\n0.516599 0.033199 0.245664 O\n0.516599 0.483401 0.245664 O\n0.966801 0.483401 0.245664 O\n0.172771 0.345542 0.585513 O\n0.172771 0.827229 0.585513 O\n0.654458 0.827229 0.585513 O\n0.828721 0.657443 0.414886 O\n0.828721 0.171279 0.414886 O\n0.342557 0.171279 0.414886 O\n0.827229 0.654458 0.085513 O\n0.827229 0.172771 0.085513 O\n0.345542 0.172771 0.085513 O\n0.171279 0.342557 0.914886 O\n0.171279 0.828721 0.914886 O\n0.657443 0.828721 0.914886 O\n",
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"density": 6.266690949904711,
"density_atomic": 0.0697157721610269,
"volume": 430.31869360504413,
"volume_molar": 8.638132481829626,
"formula_full": "Ba6 Mg2 Ti2 W2 O18",
"formula_reduced": "Ba3MgTiWO9",
"formula_anonymous": "ABCD3E9",
"energy": -239.34883904,
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{
"id": "mp-1047808",
"created_at": "2022-09-04T14:41:56.825367Z",
"structure_string": "Mg2 Mn6 P6 O26\n1.0\n6.180898 0.000000 0.000000\n0.000000 7.706766 0.000000\n0.000000 1.837723 10.135945\nMg Mn P O\n2 6 6 26\ndirect\n0.750000 0.367266 0.167477 Mg\n0.250000 0.632734 0.832523 Mg\n0.250000 0.649062 0.208210 Mn\n0.750000 0.350938 0.791790 Mn\n0.250000 0.228723 0.429805 Mn\n0.500000 0.000000 0.000000 Mn\n0.750000 0.771277 0.570195 Mn\n0.000000 0.000000 0.000000 Mn\n0.250000 0.787237 0.493076 P\n0.750000 0.212763 0.506924 P\n0.250000 0.265673 0.759765 P\n0.750000 0.734327 0.240235 P\n0.750000 0.677617 0.888591 P\n0.250000 0.322383 0.111409 P\n0.750000 0.623202 0.748632 O\n0.557853 0.250636 0.405960 O\n0.250000 0.220312 0.623404 O\n0.536504 0.782091 0.897315 O\n0.750000 0.349347 0.598740 O\n0.750000 0.117018 0.907297 O\n0.250000 0.650653 0.401260 O\n0.036504 0.217909 0.102685 O\n0.250000 0.973781 0.413732 O\n0.750000 0.026219 0.586268 O\n0.059479 0.385902 0.789666 O\n0.250000 0.882982 0.092703 O\n0.559479 0.614098 0.210334 O\n0.750000 0.497152 0.979699 O\n0.750000 0.779688 0.376596 O\n0.463496 0.217909 0.102685 O\n0.942147 0.250636 0.405960 O\n0.442147 0.749364 0.594040 O\n0.440521 0.385902 0.789666 O\n0.250000 0.376798 0.251368 O\n0.750000 0.905281 0.133781 O\n0.250000 0.094719 0.866219 O\n0.940521 0.614098 0.210334 O\n0.963496 0.782091 0.897315 O\n0.057853 0.749364 0.594040 O\n0.250000 0.502848 0.020301 O\n",
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"elements": [
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],
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"density": 3.370668868608776,
"density_atomic": 0.08284608623688654,
"volume": 482.8230495478775,
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"formula_full": "Mg2 Mn6 P6 O26",
"formula_reduced": "MgMn3P3O13",
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"energy": -319.13417766,
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},
{
"id": "mp-1184384",
"created_at": "2022-09-04T14:39:14.681858Z",
"structure_string": "Eu1 Th3\n1.0\n5.104766 0.000000 0.000000\n0.000000 5.104766 0.000000\n0.000000 0.000000 5.104766\nEu Th\n1 3\ndirect\n0.000000 0.000000 0.000000 Eu\n0.000000 0.500000 0.500000 Th\n0.500000 0.000000 0.500000 Th\n0.500000 0.500000 0.000000 Th\n",
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"elements": [
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],
"chemical_system": "Eu-Th",
"density": 10.58662354027727,
"density_atomic": 0.03006993395571682,
"volume": 133.0232386240253,
"volume_molar": 20.02711668362373,
"formula_full": "Eu1 Th3",
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"energy": -31.91363954,
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"updated_at": "2021-11-28T01:34:45.419000Z",
"spacegroup": 221
},
{
"id": "mp-1181340",
"created_at": "2022-09-04T14:44:20.021374Z",
"structure_string": "Fe3 O4\n1.0\n3.058813 0.000000 0.000000\n0.000000 5.142692 0.000000\n0.000000 1.363369 5.044585\nFe O\n3 4\ndirect\n0.000000 0.000000 0.000000 Fe\n0.000000 0.500000 0.500000 Fe\n0.500000 0.000000 0.500000 Fe\n0.000000 0.212548 0.281523 O\n0.500000 0.736901 0.276114 O\n0.000000 0.787452 0.718477 O\n0.500000 0.263099 0.723886 O\n",
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{
"id": "mp-768375",
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"structure_string": "Cr1 Fe5 P6 O24\n1.0\n7.241112 -4.316976 0.000000\n7.241112 4.316976 0.000000\n4.667435 0.000000 7.020330\nCr Fe P O\n1 5 6 24\ndirect\n0.142235 0.142235 0.142235 Cr\n0.998154 0.998154 0.998154 Fe\n0.646407 0.646407 0.646407 Fe\n0.500505 0.500505 0.500505 Fe\n0.853707 0.853707 0.853707 Fe\n0.353981 0.353981 0.353981 Fe\n0.953784 0.250690 0.544274 P\n0.544274 0.953784 0.250690 P\n0.250690 0.544274 0.953784 P\n0.750963 0.452590 0.048328 P\n0.452590 0.048328 0.750963 P\n0.048328 0.750963 0.452590 P\n0.504206 0.107006 0.324625 O\n0.324625 0.504206 0.107006 O\n0.107006 0.324625 0.504206 O\n0.940449 0.094226 0.748094 O\n0.994383 0.179454 0.390465 O\n0.749719 0.405590 0.561049 O\n0.748094 0.940449 0.094226 O\n0.561049 0.749719 0.405590 O\n0.824363 0.606780 0.005467 O\n0.405590 0.561049 0.749719 O\n0.906348 0.248926 0.062389 O\n0.606780 0.005467 0.824363 O\n0.390465 0.994383 0.179454 O\n0.094226 0.748094 0.940449 O\n0.595837 0.438089 0.251129 O\n0.179454 0.390465 0.994383 O\n0.438089 0.251129 0.595837 O\n0.248926 0.062389 0.906348 O\n0.251129 0.595837 0.438089 O\n0.005467 0.824363 0.606780 O\n0.062389 0.906348 0.248926 O\n0.892757 0.680242 0.492792 O\n0.680242 0.492792 0.892757 O\n0.492792 0.892757 0.680242 O\n",
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"formula_full": "Cr1 Fe5 P6 O24",
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"energy": -287.22478401,
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},
{
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"structure_string": "Cr2 Co6 C32 N2 O28\n1.0\n10.967248 0.000000 0.000000\n0.000000 9.038197 0.000000\n0.000000 0.056428 11.724375\nCr Co C N O\n2 6 32 2 28\ndirect\n0.750000 0.087085 0.884238 Cr\n0.250000 0.912915 0.115762 Cr\n0.135580 0.753476 0.636409 Co\n0.250000 0.536515 0.717596 Co\n0.635580 0.246524 0.363591 Co\n0.864420 0.246524 0.363591 Co\n0.364420 0.753476 0.636409 Co\n0.750000 0.463485 0.282404 Co\n0.884615 0.054062 0.380797 C\n0.250000 0.970955 0.271088 C\n0.750000 0.153913 0.041885 C\n0.495226 0.281198 0.294461 C\n0.250000 0.707979 0.157626 C\n0.995226 0.718802 0.705539 C\n0.004774 0.281198 0.294461 C\n0.250000 0.739844 0.759006 C\n0.250000 0.846087 0.958115 C\n0.250000 0.112425 0.060808 C\n0.750000 0.887575 0.939192 C\n0.629682 0.533995 0.197615 C\n0.923373 0.082186 0.879075 C\n0.870318 0.533995 0.197615 C\n0.115385 0.945938 0.619203 C\n0.384615 0.945938 0.619203 C\n0.107606 0.683231 0.494972 C\n0.423373 0.917814 0.120925 C\n0.250000 0.419415 0.592577 C\n0.504774 0.718802 0.705539 C\n0.129682 0.466005 0.802385 C\n0.576627 0.082186 0.879075 C\n0.076627 0.917814 0.120925 C\n0.750000 0.580585 0.407423 C\n0.750000 0.260156 0.240994 C\n0.750000 0.029045 0.728912 C\n0.370318 0.466005 0.802385 C\n0.607606 0.316769 0.505028 C\n0.615385 0.054062 0.380797 C\n0.750000 0.292021 0.842374 C\n0.392394 0.683231 0.494972 C\n0.892394 0.316769 0.505028 C\n0.750000 0.199842 0.137122 N\n0.250000 0.800158 0.862878 N\n0.447153 0.421129 0.860682 O\n0.598134 0.928305 0.392214 O\n0.971270 0.925061 0.127329 O\n0.528730 0.925061 0.127329 O\n0.028730 0.074939 0.872671 O\n0.902521 0.700630 0.750625 O\n0.086118 0.638505 0.404631 O\n0.250000 0.582981 0.178997 O\n0.413882 0.638505 0.404631 O\n0.401866 0.071695 0.607786 O\n0.250000 0.346313 0.511699 O\n0.750000 0.768699 0.976072 O\n0.750000 0.995528 0.633221 O\n0.750000 0.653687 0.488301 O\n0.913882 0.361495 0.595369 O\n0.586118 0.361495 0.595369 O\n0.098134 0.071695 0.607786 O\n0.052847 0.421129 0.860682 O\n0.750000 0.417019 0.821003 O\n0.250000 0.004472 0.366779 O\n0.597479 0.700630 0.750625 O\n0.402521 0.299370 0.249375 O\n0.947153 0.578871 0.139318 O\n0.471270 0.074939 0.872671 O\n0.097479 0.299370 0.249375 O\n0.250000 0.231301 0.023928 O\n0.901866 0.928305 0.392214 O\n0.552847 0.578871 0.139318 O\n",
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"formula_full": "Cr2 Co6 C32 N2 O28",
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},
{
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