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{
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"results": [
{
"id": "mp-26617",
"created_at": "2022-09-04T14:42:45.385651Z",
"structure_string": "Li6 Cr2 P4 O16\n1.0\n2.363876 4.570146 0.000000\n-2.363876 4.570146 0.000000\n0.000000 1.792718 13.002625\nLi Cr P O\n6 2 4 16\ndirect\n0.629220 0.703596 0.350765 Li\n0.056451 0.943549 0.750000 Li\n0.943549 0.056451 0.250000 Li\n0.703596 0.629220 0.850765 Li\n0.296404 0.370780 0.149235 Li\n0.370780 0.296404 0.649235 Li\n0.000000 0.000000 0.000000 Cr\n0.000000 0.000000 0.500000 Cr\n0.682325 0.638159 0.612306 P\n0.317675 0.361841 0.387694 P\n0.638159 0.682325 0.112306 P\n0.361841 0.317675 0.887694 P\n0.505744 0.813249 0.710981 O\n0.730945 0.171979 0.870984 O\n0.269055 0.828021 0.129016 O\n0.776547 0.450924 0.025555 O\n0.828021 0.269055 0.629016 O\n0.450924 0.776547 0.525555 O\n0.171979 0.730945 0.370984 O\n0.032584 0.330714 0.416170 O\n0.813249 0.505744 0.210981 O\n0.330714 0.032584 0.916170 O\n0.669286 0.967416 0.083830 O\n0.494256 0.186751 0.289019 O\n0.967416 0.669286 0.583830 O\n0.186751 0.494256 0.789019 O\n0.549076 0.223453 0.474445 O\n0.223453 0.549076 0.974445 O\n",
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{
"id": "mp-1013874",
"created_at": "2022-09-04T14:42:45.393119Z",
"structure_string": "Na2 Ti6 P6 O26\n1.0\n6.409720 0.000000 0.000000\n0.000000 7.703776 0.000000\n0.000000 1.698275 10.305030\nNa Ti P O\n2 6 6 26\ndirect\n0.750000 0.345221 0.184574 Na\n0.250000 0.654779 0.815426 Na\n0.250000 0.643030 0.195486 Ti\n0.750000 0.356970 0.804514 Ti\n0.250000 0.208504 0.439283 Ti\n0.500000 0.000000 0.000000 Ti\n0.750000 0.791496 0.560717 Ti\n0.000000 0.000000 0.000000 Ti\n0.250000 0.778292 0.486389 P\n0.750000 0.221708 0.513611 P\n0.250000 0.260642 0.763227 P\n0.750000 0.739358 0.236773 P\n0.750000 0.688603 0.882983 P\n0.250000 0.311397 0.117017 P\n0.750000 0.650488 0.739419 O\n0.556554 0.253351 0.425182 O\n0.250000 0.212065 0.625964 O\n0.551455 0.791576 0.907452 O\n0.750000 0.340240 0.617280 O\n0.750000 0.135553 0.901533 O\n0.250000 0.659760 0.382720 O\n0.051455 0.208424 0.092548 O\n0.250000 0.976294 0.416385 O\n0.750000 0.023706 0.583615 O\n0.058576 0.371386 0.787546 O\n0.250000 0.864447 0.098467 O\n0.558576 0.628614 0.212454 O\n0.750000 0.496607 0.956384 O\n0.750000 0.787935 0.374036 O\n0.448545 0.208424 0.092548 O\n0.943446 0.253351 0.425182 O\n0.443446 0.746649 0.574818 O\n0.441424 0.371386 0.787546 O\n0.250000 0.349512 0.260581 O\n0.750000 0.913638 0.133725 O\n0.250000 0.086362 0.866275 O\n0.941424 0.628614 0.212454 O\n0.948545 0.791576 0.907452 O\n0.056554 0.746649 0.574818 O\n0.250000 0.503393 0.043616 O\n",
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"volume": 508.8525617649427,
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"formula_full": "Na2 Ti6 P6 O26",
"formula_reduced": "NaTi3P3O13",
"formula_anonymous": "AB3C3D13",
"energy": -330.75902774,
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"updated_at": "2021-11-28T01:35:51.814000Z",
"spacegroup": 11
},
{
"id": "mp-1520564",
"created_at": "2022-09-04T14:42:45.417351Z",
"structure_string": "Ba2 Ca1 Se1 O6\n1.0\n0.000000 -4.156224 -4.156224\n4.156224 0.000000 -4.156224\n4.156224 -4.156224 0.000000\nBa Ca Se O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ba\n0.750000 0.750000 0.750000 Ba\n0.000000 0.000000 0.000000 Ca\n0.500000 0.500000 0.500000 Se\n0.722248 0.277752 0.277752 O\n0.277752 0.722248 0.722248 O\n0.722248 0.277752 0.722248 O\n0.277752 0.722248 0.277752 O\n0.722248 0.722248 0.277752 O\n0.277752 0.277752 0.722248 O\n",
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],
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"density": 5.6629415697031495,
"density_atomic": 0.0696423098039345,
"volume": 143.5908721027952,
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"formula_full": "Ba2 Ca1 Se1 O6",
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"formula_anonymous": "ABC2D6",
"energy": -64.52516751,
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"updated_at": "2021-11-28T01:36:01.116000Z",
"spacegroup": 225
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{
"id": "mp-21083",
"created_at": "2022-09-04T14:42:45.463507Z",
"structure_string": "Ba4 Yb8 Co4 O20\n1.0\n5.658611 0.000000 0.000000\n0.000000 7.027254 0.000000\n0.000000 0.000000 12.162436\nBa Yb Co O\n4 8 4 20\ndirect\n0.250000 0.928424 0.894583 Ba\n0.750000 0.071576 0.105417 Ba\n0.750000 0.428424 0.605417 Ba\n0.250000 0.571576 0.394583 Ba\n0.250000 0.105810 0.574403 Yb\n0.750000 0.894190 0.425597 Yb\n0.750000 0.605810 0.925597 Yb\n0.250000 0.394190 0.074403 Yb\n0.250000 0.383223 0.798168 Yb\n0.750000 0.616777 0.201832 Yb\n0.750000 0.883223 0.701832 Yb\n0.250000 0.116777 0.298168 Yb\n0.250000 0.692461 0.653270 Co\n0.750000 0.307539 0.346730 Co\n0.750000 0.192461 0.846730 Co\n0.250000 0.807539 0.153270 Co\n0.250000 0.445004 0.602520 O\n0.750000 0.554996 0.397480 O\n0.750000 0.945004 0.897480 O\n0.250000 0.054996 0.102520 O\n0.018550 0.842461 0.265584 O\n0.518550 0.157539 0.734416 O\n0.981450 0.342461 0.234416 O\n0.481450 0.657539 0.765584 O\n0.981450 0.157539 0.734416 O\n0.481450 0.842461 0.265584 O\n0.018550 0.657539 0.765584 O\n0.518550 0.342461 0.234416 O\n0.476502 0.681580 0.065806 O\n0.976502 0.318420 0.934194 O\n0.523498 0.181580 0.434194 O\n0.023498 0.818420 0.565806 O\n0.976502 0.181580 0.434194 O\n0.476502 0.818420 0.565806 O\n0.023498 0.681580 0.065806 O\n0.523498 0.318420 0.934194 O\n",
"nsites": 36,
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"elements": [
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"chemical_system": "Ba-Co-O-Yb",
"density": 8.54710005596133,
"density_atomic": 0.07443658526649932,
"volume": 483.6331472099653,
"volume_molar": 8.090296913056145,
"formula_full": "Ba4 Yb8 Co4 O20",
"formula_reduced": "BaYb2CoO5",
"formula_anonymous": "ABC2D5",
"energy": -246.43802046,
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"spacegroup": 62
},
{
"id": "mp-1029497",
"created_at": "2022-09-04T14:42:45.333526Z",
"structure_string": "Sr16 Ge16 N32\n1.0\n5.437576 0.000000 0.000000\n0.000000 10.851561 0.000000\n0.000000 0.000000 16.177086\nSr Ge N\n16 16 32\ndirect\n0.744151 0.012280 0.434653 Sr\n0.244151 0.487720 0.565347 Sr\n0.255849 0.512280 0.065347 Sr\n0.755849 0.987720 0.934653 Sr\n0.255849 0.987720 0.565347 Sr\n0.755849 0.512280 0.434653 Sr\n0.744151 0.487720 0.934653 Sr\n0.244151 0.012280 0.065347 Sr\n0.845162 0.271603 0.312848 Sr\n0.345162 0.228397 0.687152 Sr\n0.154838 0.771603 0.187152 Sr\n0.654838 0.728397 0.812848 Sr\n0.154838 0.728397 0.687152 Sr\n0.654838 0.771603 0.312848 Sr\n0.845162 0.228397 0.812848 Sr\n0.345162 0.271603 0.187152 Sr\n0.733817 0.015006 0.188112 Ge\n0.233817 0.484994 0.811888 Ge\n0.266183 0.515006 0.311888 Ge\n0.766183 0.984994 0.688112 Ge\n0.266183 0.984994 0.811888 Ge\n0.766183 0.515006 0.188112 Ge\n0.733817 0.484994 0.688112 Ge\n0.233817 0.015006 0.311888 Ge\n0.816398 0.267731 0.062672 Ge\n0.316398 0.232269 0.937328 Ge\n0.183602 0.767731 0.437328 Ge\n0.683602 0.732269 0.562672 Ge\n0.183602 0.732269 0.937328 Ge\n0.683602 0.767731 0.062672 Ge\n0.816398 0.232269 0.562672 Ge\n0.316398 0.267731 0.437328 Ge\n0.596882 0.475231 0.286361 N\n0.096882 0.024769 0.713639 N\n0.403118 0.975231 0.213639 N\n0.903118 0.524769 0.786361 N\n0.403118 0.524769 0.713639 N\n0.903118 0.975231 0.286361 N\n0.596882 0.024769 0.786361 N\n0.096882 0.475231 0.213639 N\n0.655642 0.278117 0.463489 N\n0.155642 0.221883 0.536511 N\n0.344358 0.778117 0.036511 N\n0.844358 0.721883 0.963489 N\n0.344358 0.721883 0.536511 N\n0.844358 0.778117 0.463489 N\n0.655642 0.221883 0.963489 N\n0.155642 0.278117 0.036511 N\n0.689984 0.427410 0.090031 N\n0.189984 0.072590 0.909969 N\n0.310016 0.927410 0.409969 N\n0.810016 0.572590 0.590031 N\n0.310016 0.572590 0.909969 N\n0.810016 0.927410 0.090031 N\n0.689984 0.072590 0.590031 N\n0.189984 0.427410 0.409969 N\n0.793907 0.182169 0.164262 N\n0.293907 0.317831 0.835738 N\n0.206093 0.682169 0.335738 N\n0.706093 0.817831 0.664262 N\n0.206093 0.817831 0.835738 N\n0.706093 0.682169 0.164262 N\n0.793907 0.317831 0.664262 N\n0.293907 0.182169 0.335738 N\n",
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"formula_full": "Sr16 Ge16 N32",
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"spacegroup": 61
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{
"id": "mp-1224785",
"created_at": "2022-09-04T14:42:45.335266Z",
"structure_string": "Ga1 Sb1\n1.0\n-2.753434 2.753434 1.590707\n2.753434 -2.753434 1.590707\n2.753434 2.753434 -1.590707\nGa Sb\n1 1\ndirect\n0.750000 0.250000 0.500000 Ga\n0.000000 0.000000 0.000000 Sb\n",
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"spacegroup": 119
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{
"id": "mp-1216095",
"created_at": "2022-09-04T14:42:45.346050Z",
"structure_string": "Y2 Mn3 Fe1\n1.0\n4.329568 -2.662746 0.000000\n4.329568 2.662746 0.000000\n2.691942 0.000000 4.311476\nY Mn Fe\n2 3 1\ndirect\n0.627119 0.627119 0.627119 Y\n0.372881 0.372881 0.372881 Y\n0.000000 0.500000 0.000000 Mn\n0.500000 0.000000 0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.000000 0.000000 0.000000 Fe\n",
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"formula_full": "Y2 Mn3 Fe1",
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},
{
"id": "mp-1205419",
"created_at": "2022-09-04T14:42:45.393014Z",
"structure_string": "Sr4 Sn4 S12\n1.0\n3.906286 0.000000 0.000000\n0.000000 8.408667 0.000000\n0.000000 0.000000 14.239086\nSr Sn S\n4 4 12\ndirect\n0.250000 0.932301 0.175308 Sr\n0.750000 0.067699 0.824692 Sr\n0.750000 0.567699 0.675308 Sr\n0.250000 0.432301 0.324692 Sr\n0.250000 0.668977 0.942495 Sn\n0.750000 0.331023 0.057505 Sn\n0.750000 0.831023 0.442495 Sn\n0.250000 0.168977 0.557505 Sn\n0.250000 0.529275 0.105268 S\n0.750000 0.470725 0.894732 S\n0.750000 0.970725 0.605268 S\n0.250000 0.029275 0.394732 S\n0.250000 0.653611 0.505336 S\n0.750000 0.346389 0.494664 S\n0.750000 0.846389 0.005336 S\n0.250000 0.153611 0.994664 S\n0.250000 0.789985 0.784813 S\n0.750000 0.210015 0.215187 S\n0.750000 0.710015 0.284813 S\n0.250000 0.289985 0.715187 S\n",
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"density": 4.296324285213649,
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"volume": 467.70639064847364,
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"formula_full": "Sr4 Sn4 S12",
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"spacegroup": 62
},
{
"id": "mp-752789",
"created_at": "2022-09-04T14:42:45.417695Z",
"structure_string": "Li4 Ti4 V4 O16\n1.0\n-2.938664 -2.951287 4.211657\n3.015424 3.028379 4.217680\n-5.991189 5.965558 -0.000003\nLi Ti V O\n4 4 4 16\ndirect\n0.000000 0.499997 0.000000 Li\n0.500000 0.000004 0.500000 Li\n0.500000 0.499997 0.000000 Li\n0.000000 0.000004 0.500000 Li\n0.500000 0.000052 0.000000 Ti\n0.000000 0.499949 0.500000 Ti\n0.000000 0.000051 0.999999 Ti\n0.500000 0.499951 0.500001 Ti\n0.250001 0.749996 0.750004 V\n0.750001 0.749992 0.249998 V\n0.750003 0.249999 0.249993 V\n0.249995 0.249995 0.749999 V\n0.973783 0.500161 0.265607 O\n0.473783 0.000212 0.765606 O\n0.526219 0.499789 0.265605 O\n0.026218 0.999839 0.765605 O\n0.473782 0.500162 0.734395 O\n0.973780 0.000212 0.234395 O\n0.026218 0.499789 0.734395 O\n0.526217 0.999841 0.234395 O\n0.749764 0.774813 0.005068 O\n0.249764 0.274863 0.504997 O\n0.750237 0.225139 0.004997 O\n0.250235 0.725189 0.505068 O\n0.249766 0.774813 0.994933 O\n0.749764 0.274864 0.495003 O\n0.250235 0.225138 0.995003 O\n0.750235 0.725189 0.494933 O\n",
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],
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"volume": 300.6917699111079,
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"formula_full": "Li4 Ti4 V4 O16",
"formula_reduced": "LiTiVO4",
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{
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"created_at": "2022-09-04T14:42:45.420802Z",
"structure_string": "Na12 V4 O12\n1.0\n-2.577957 -0.000010 5.340123\n5.923124 -0.000016 0.037478\n-0.000033 12.782581 -0.000040\nNa V O\n12 4 12\ndirect\n0.699408 0.143178 0.221839 Na\n0.800629 0.357001 0.721799 Na\n0.199408 0.643184 0.278162 Na\n0.300629 0.856999 0.778202 Na\n0.780758 0.248127 0.483914 Na\n0.719356 0.251996 0.983986 Na\n0.280759 0.748128 0.016086 Na\n0.219356 0.751998 0.516014 Na\n0.358429 0.283718 0.593340 Na\n0.141372 0.216190 0.093553 Na\n0.858424 0.783721 0.906660 Na\n0.641384 0.716188 0.406446 Na\n0.247550 0.328160 0.835337 V\n0.747543 0.828162 0.664668 V\n0.252502 0.171831 0.335134 V\n0.752503 0.671812 0.164863 V\n0.453008 0.004901 0.372679 O\n0.953011 0.504895 0.127320 O\n0.046781 0.495346 0.872444 O\n0.546785 0.995355 0.627555 O\n0.300788 0.119603 0.937502 O\n0.800791 0.619610 0.562501 O\n0.199224 0.379839 0.437311 O\n0.699222 0.879832 0.062689 O\n0.053792 0.080876 0.726030 O\n0.446404 0.419235 0.226352 O\n0.553784 0.580881 0.773970 O\n0.946400 0.919233 0.273646 O\n",
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"elements": [
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],
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"volume": 405.5507408088334,
"volume_molar": 8.722441594546682,
"formula_full": "Na12 V4 O12",
"formula_reduced": "Na3VO3",
"formula_anonymous": "AB3C3",
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},
{
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"created_at": "2022-09-04T14:42:45.432348Z",
"structure_string": "Rb4 N4 O3\n1.0\n-4.120714 0.000000 0.000000\n1.107291 4.118882 0.000000\n-0.056579 -1.750112 -16.301592\nRb N O\n4 4 3\ndirect\n0.518728 0.505362 0.888377 Rb\n0.519629 0.559479 0.631645 Rb\n0.509020 0.512101 0.106432 Rb\n0.543852 0.617846 0.375873 Rb\n0.893390 0.139717 0.725881 N\n0.882982 0.140139 0.266964 N\n0.090138 0.935261 0.997071 N\n0.042718 0.146453 0.473120 N\n0.008298 0.435907 0.755428 O\n0.979580 0.406963 0.504764 O\n0.011667 0.408774 0.239445 O\n",
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],
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"density": 2.6760919152817766,
"density_atomic": 0.039756747033734635,
"volume": 276.68259655816945,
"volume_molar": 15.147468566505347,
"formula_full": "Rb4 N4 O3",
"formula_reduced": "Rb4N4O3",
"formula_anonymous": "A3B4C4",
"energy": -51.88006335,
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"updated_at": "2021-11-28T01:35:52.730000Z",
"spacegroup": 1
},
{
"id": "mp-867185",
"created_at": "2022-09-04T14:42:45.436697Z",
"structure_string": "Pu6 O4\n1.0\n5.913928 -3.088564 0.000000\n5.913928 3.088564 0.000000\n4.300918 0.000000 5.100576\nPu O\n6 4\ndirect\n0.918065 0.250000 0.581935 Pu\n0.250000 0.581935 0.918065 Pu\n0.581935 0.918065 0.250000 Pu\n0.418065 0.081935 0.750000 Pu\n0.750000 0.418065 0.081935 Pu\n0.081935 0.750000 0.418065 Pu\n0.837675 0.837675 0.837675 O\n0.662325 0.662325 0.662325 O\n0.337675 0.337675 0.337675 O\n0.162325 0.162325 0.162325 O\n",
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"elements": [
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],
"chemical_system": "O-Pu",
"density": 13.617265745881404,
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"volume": 186.32960212577595,
"volume_molar": 11.221030917562178,
"formula_full": "Pu6 O4",
"formula_reduced": "Pu3O2",
"formula_anonymous": "A2B3",
"energy": -126.81026483,
"energy_per_atom": -12.681026483,
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"updated_at": "2021-11-28T01:35:52.744000Z",
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}
]
}