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{
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{
"id": "mp-583221",
"created_at": "2022-09-04T14:40:10.557343Z",
"structure_string": "Ba14 B8 Se26\n1.0\n12.773369 5.335213 0.000000\n-12.773369 5.335213 0.000000\n0.000000 0.004007 10.662999\nBa B Se\n14 8 26\ndirect\n0.064312 0.722080 0.527826 Ba\n0.277920 0.935688 0.972174 Ba\n0.451190 0.104646 0.356619 Ba\n0.332253 0.667747 0.250000 Ba\n0.667747 0.332253 0.750000 Ba\n0.548810 0.895354 0.643381 Ba\n0.996163 0.003837 0.750000 Ba\n0.935688 0.277920 0.472174 Ba\n0.895354 0.548810 0.143381 Ba\n0.003837 0.996163 0.250000 Ba\n0.104646 0.451190 0.856619 Ba\n0.503865 0.496135 0.250000 Ba\n0.496135 0.503865 0.750000 Ba\n0.722080 0.064312 0.027826 Ba\n0.516981 0.283807 0.068296 B\n0.067237 0.291968 0.149515 B\n0.483019 0.716193 0.931704 B\n0.932763 0.708032 0.850485 B\n0.283807 0.516981 0.568296 B\n0.291968 0.067237 0.649515 B\n0.716193 0.483019 0.431704 B\n0.708032 0.932763 0.350485 B\n0.376455 0.995426 0.652929 Se\n0.205796 0.794204 0.250000 Se\n0.341122 0.182472 0.150766 Se\n0.596984 0.207744 0.062747 Se\n0.207744 0.596984 0.562747 Se\n0.658878 0.817528 0.849234 Se\n0.817528 0.658878 0.349234 Se\n0.321538 0.168494 0.798118 Se\n0.794204 0.205796 0.750000 Se\n0.828101 0.978932 0.489457 Se\n0.466819 0.629532 0.499270 Se\n0.978932 0.828101 0.989457 Se\n0.021068 0.171899 0.010543 Se\n0.629532 0.466819 0.999270 Se\n0.831506 0.678462 0.701882 Se\n0.678462 0.831506 0.201882 Se\n0.004574 0.623545 0.847071 Se\n0.403016 0.792256 0.937253 Se\n0.533181 0.370468 0.500730 Se\n0.995426 0.376455 0.152929 Se\n0.168494 0.321538 0.298118 Se\n0.623545 0.004574 0.347071 Se\n0.370468 0.533181 0.000730 Se\n0.171899 0.021068 0.510543 Se\n0.182472 0.341122 0.650766 Se\n0.792256 0.403016 0.437253 Se\n",
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"formula_full": "Ba14 B8 Se26",
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"energy": -245.19829971,
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{
"id": "mp-504398",
"created_at": "2022-09-04T14:40:10.570258Z",
"structure_string": "Mn16 P12 O48\n1.0\n6.398019 0.000000 0.000000\n0.000000 9.982645 0.000000\n0.000000 0.000000 16.406989\nMn P O\n16 12 48\ndirect\n0.000000 0.548892 0.094119 Mn\n0.000000 0.987542 0.139174 Mn\n0.000000 0.012458 0.860826 Mn\n0.000000 0.451108 0.905881 Mn\n0.752756 0.759765 0.298885 Mn\n0.752756 0.240235 0.701115 Mn\n0.747244 0.259765 0.201115 Mn\n0.747244 0.740235 0.798885 Mn\n0.500000 0.487542 0.360826 Mn\n0.500000 0.048892 0.405881 Mn\n0.500000 0.951108 0.594119 Mn\n0.500000 0.512458 0.639174 Mn\n0.252756 0.259765 0.201115 Mn\n0.252756 0.740235 0.798885 Mn\n0.247244 0.759765 0.298885 Mn\n0.247244 0.240235 0.701115 Mn\n0.000000 0.215154 0.032743 P\n0.000000 0.467814 0.279389 P\n0.000000 0.052404 0.338900 P\n0.000000 0.947596 0.661100 P\n0.000000 0.532186 0.720611 P\n0.000000 0.784846 0.967257 P\n0.500000 0.552404 0.161100 P\n0.500000 0.967814 0.220611 P\n0.500000 0.715154 0.467257 P\n0.500000 0.284846 0.532743 P\n0.500000 0.032186 0.779389 P\n0.500000 0.447596 0.838900 P\n0.000000 0.372890 0.017591 O\n0.000000 0.846561 0.051371 O\n0.000000 0.416014 0.184970 O\n0.000000 0.125208 0.251702 O\n0.000000 0.622837 0.274486 O\n0.000000 0.898018 0.322989 O\n0.000000 0.101982 0.677011 O\n0.000000 0.377163 0.725514 O\n0.000000 0.874792 0.748298 O\n0.000000 0.583986 0.815030 O\n0.000000 0.153439 0.948629 O\n0.000000 0.627110 0.982409 O\n0.808665 0.174354 0.085983 O\n0.808665 0.825646 0.914017 O\n0.799572 0.094055 0.384114 O\n0.799572 0.905945 0.615886 O\n0.796929 0.408639 0.312902 O\n0.796929 0.591361 0.687098 O\n0.703071 0.908639 0.187098 O\n0.703071 0.091361 0.812902 O\n0.700428 0.594055 0.115886 O\n0.700428 0.405945 0.884114 O\n0.691335 0.674354 0.414017 O\n0.691335 0.325646 0.585983 O\n0.500000 0.398018 0.177011 O\n0.500000 0.122837 0.225514 O\n0.500000 0.625208 0.248298 O\n0.500000 0.916014 0.315030 O\n0.500000 0.346561 0.448629 O\n0.500000 0.872890 0.482409 O\n0.500000 0.127110 0.517591 O\n0.500000 0.653439 0.551371 O\n0.500000 0.083986 0.684970 O\n0.500000 0.374792 0.751702 O\n0.500000 0.877163 0.774486 O\n0.500000 0.601982 0.822989 O\n0.308665 0.674354 0.414017 O\n0.308665 0.325646 0.585983 O\n0.299572 0.594055 0.115886 O\n0.299572 0.405945 0.884114 O\n0.296929 0.908639 0.187098 O\n0.296929 0.091361 0.812902 O\n0.203071 0.408639 0.312902 O\n0.203071 0.591361 0.687098 O\n0.200428 0.094055 0.384114 O\n0.200428 0.905945 0.615886 O\n0.191335 0.174354 0.085983 O\n0.191335 0.825646 0.914017 O\n",
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"formula_full": "Mn16 P12 O48",
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{
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"created_at": "2022-09-04T14:40:10.570829Z",
"structure_string": "Ca4 Ta2 V2 O12\n1.0\n7.752940 0.000000 0.000000\n0.000000 5.492636 0.000000\n0.000000 0.013331 5.676073\nCa Ta V O\n4 2 2 12\ndirect\n0.750000 0.986923 0.043477 Ca\n0.750000 0.513754 0.562328 Ca\n0.250000 0.486246 0.437672 Ca\n0.250000 0.013077 0.956523 Ca\n0.000000 0.000000 0.500000 Ta\n0.500000 0.000000 0.500000 Ta\n0.000000 0.500000 0.000000 V\n0.500000 0.500000 0.000000 V\n0.452091 0.196315 0.212867 O\n0.545276 0.710250 0.301786 O\n0.547909 0.803685 0.787133 O\n0.045276 0.289750 0.698214 O\n0.250000 0.906102 0.528412 O\n0.454724 0.289750 0.698214 O\n0.954724 0.710250 0.301786 O\n0.047909 0.196315 0.212867 O\n0.750000 0.421393 0.979531 O\n0.952091 0.803685 0.787133 O\n0.250000 0.578607 0.020469 O\n0.750000 0.093898 0.471588 O\n",
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"formula_full": "Ca4 Ta2 V2 O12",
"formula_reduced": "Ca2TaVO6",
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{
"id": "mp-1079391",
"created_at": "2022-09-04T14:40:10.571224Z",
"structure_string": "Sr2 La1 Cr1 O6\n1.0\n0.000000 4.201574 4.201574\n4.201574 0.000000 4.201574\n4.201574 4.201574 0.000000\nSr La Cr O\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Sr\n0.250000 0.250000 0.250000 Sr\n0.500000 0.500000 0.500000 La\n0.000000 0.000000 0.000000 Cr\n0.775159 0.775159 0.224841 O\n0.224841 0.775159 0.224841 O\n0.775159 0.224841 0.224841 O\n0.224841 0.224841 0.775159 O\n0.775159 0.224841 0.775159 O\n0.224841 0.775159 0.775159 O\n",
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],
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"density": 5.173145616225299,
"density_atomic": 0.06741149419869491,
"volume": 148.3426546001943,
"volume_molar": 8.933403467144316,
"formula_full": "Sr2 La1 Cr1 O6",
"formula_reduced": "Sr2LaCrO6",
"formula_anonymous": "ABC2D6",
"energy": -75.1592683,
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"spacegroup": 225
},
{
"id": "mp-22234",
"created_at": "2022-09-04T14:40:10.580463Z",
"structure_string": "Eu2 C1 N2 O2\n1.0\n1.931039 -3.344657 0.000000\n1.931039 3.344657 0.000000\n0.000000 0.000000 8.354055\nEu C N O\n2 1 2 2\ndirect\n0.666667 0.333333 0.820754 Eu\n0.333333 0.666667 0.179246 Eu\n0.000000 0.000000 0.500000 C\n0.000000 0.000000 0.351909 N\n0.000000 0.000000 0.648091 N\n0.666667 0.333333 0.103410 O\n0.333333 0.666667 0.896590 O\n",
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"formula_full": "Eu2 C1 N2 O2",
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{
"id": "mp-29333",
"created_at": "2022-09-04T14:40:10.585493Z",
"structure_string": "Rb8 Pu4 Cl20\n1.0\n8.339469 0.000000 0.000000\n0.000000 8.902789 0.000000\n0.000000 0.000000 13.573986\nRb Pu Cl\n8 4 20\ndirect\n0.456180 0.502014 0.671150 Rb\n0.956180 0.497986 0.828850 Rb\n0.543820 0.002013 0.328850 Rb\n0.043820 0.997986 0.171150 Rb\n0.956180 0.002013 0.828850 Rb\n0.456180 0.997986 0.671150 Rb\n0.043820 0.502014 0.171150 Rb\n0.543820 0.497986 0.328850 Rb\n0.939067 0.750000 0.501477 Pu\n0.439067 0.250000 0.998523 Pu\n0.060933 0.250000 0.498523 Pu\n0.560933 0.750000 0.001477 Pu\n0.346755 0.961291 0.922420 Cl\n0.846755 0.038709 0.577580 Cl\n0.653245 0.461291 0.077580 Cl\n0.153245 0.538709 0.422420 Cl\n0.653245 0.038709 0.077580 Cl\n0.153245 0.961291 0.422420 Cl\n0.346755 0.538709 0.922420 Cl\n0.846755 0.461291 0.577580 Cl\n0.376710 0.750000 0.169838 Cl\n0.876710 0.250000 0.330162 Cl\n0.623290 0.250000 0.830162 Cl\n0.123290 0.750000 0.669838 Cl\n0.898601 0.750000 0.012934 Cl\n0.398601 0.250000 0.487066 Cl\n0.101399 0.250000 0.987066 Cl\n0.601399 0.750000 0.512934 Cl\n0.659250 0.750000 0.807629 Cl\n0.159250 0.250000 0.692371 Cl\n0.340750 0.250000 0.192371 Cl\n0.840750 0.750000 0.307629 Cl\n",
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"volume": 1007.7942498766422,
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"formula_full": "Rb8 Pu4 Cl20",
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{
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"created_at": "2022-09-04T14:40:10.588162Z",
"structure_string": "Rb2 Mo1 I6 O18\n1.0\n5.189506 -5.879880 0.000000\n5.189506 5.879880 0.000000\n-1.472590 0.000000 7.702950\nRb Mo I O\n2 1 6 18\ndirect\n0.168655 0.168655 0.168655 Rb\n0.831345 0.831345 0.831345 Rb\n0.500000 0.500000 0.500000 Mo\n0.331704 0.704028 0.132411 I\n0.132411 0.331704 0.704028 I\n0.867589 0.668296 0.295972 I\n0.668296 0.295972 0.867589 I\n0.704028 0.132411 0.331704 I\n0.295972 0.867589 0.668296 I\n0.904058 0.286153 0.389514 O\n0.096555 0.690018 0.088904 O\n0.095942 0.713847 0.610486 O\n0.446382 0.695158 0.677948 O\n0.553619 0.304842 0.322052 O\n0.322052 0.553619 0.304842 O\n0.286153 0.389514 0.904058 O\n0.677948 0.446381 0.695158 O\n0.713847 0.610486 0.095942 O\n0.088904 0.096555 0.690018 O\n0.389514 0.904058 0.286153 O\n0.610486 0.095942 0.713847 O\n0.690018 0.088904 0.096555 O\n0.695158 0.677948 0.446381 O\n0.911096 0.903445 0.309982 O\n0.304842 0.322052 0.553619 O\n0.903445 0.309982 0.911096 O\n0.309982 0.911096 0.903445 O\n",
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"volume": 470.09058777289374,
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"formula_full": "Rb2 Mo1 I6 O18",
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"energy": -142.26656859,
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{
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"created_at": "2022-09-04T14:40:10.696638Z",
"structure_string": "Li6 Ho2\n1.0\n3.258851 -5.644496 0.000000\n3.258851 5.644496 0.000000\n0.000000 0.000000 5.018784\nLi Ho\n6 2\ndirect\n0.150534 0.301068 0.250000 Li\n0.698932 0.849466 0.250000 Li\n0.150534 0.849466 0.250000 Li\n0.849466 0.698932 0.750000 Li\n0.301068 0.150534 0.750000 Li\n0.849466 0.150534 0.750000 Li\n0.333333 0.666667 0.750000 Ho\n0.666667 0.333333 0.250000 Ho\n",
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{
"id": "mp-505292",
"created_at": "2022-09-04T14:40:10.708650Z",
"structure_string": "Nd3 Cu4 Ge4\n1.0\n-2.163616 3.372489 7.167905\n2.163616 -3.372489 7.167905\n2.163616 3.372489 -7.167905\nNd Cu Ge\n3 4 4\ndirect\n0.367714 0.867714 0.500000 Nd\n0.000000 0.000000 0.000000 Nd\n0.632286 0.132286 0.500000 Nd\n0.352382 0.666423 0.685959 Cu\n0.647618 0.333577 0.314041 Cu\n0.019536 0.333577 0.685959 Cu\n0.980464 0.666423 0.314041 Cu\n0.311181 0.500000 0.811181 Ge\n0.216191 0.216191 0.000000 Ge\n0.783809 0.783809 0.000000 Ge\n0.688819 0.500000 0.188819 Ge\n",
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