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{
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{
"id": "mp-756606",
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"structure_string": "Li4 Fe5 Cu3 O16\n1.0\n5.912868 0.037697 0.039392\n-2.924408 5.066709 0.000296\n0.062943 0.037814 9.501970\nLi Fe Cu O\n4 5 3 16\ndirect\n0.320122 0.660322 0.895363 Li\n0.000428 0.000302 0.996923 Li\n0.012799 0.006210 0.492986 Li\n0.673641 0.336815 0.393406 Li\n0.342069 0.670968 0.491140 Fe\n0.657024 0.828624 0.214413 Fe\n0.655602 0.327938 0.990543 Fe\n0.831094 0.661586 0.715554 Fe\n0.831116 0.169466 0.715521 Fe\n0.169200 0.829290 0.212872 Cu\n0.169375 0.340163 0.212818 Cu\n0.342272 0.171203 0.711450 Cu\n0.166987 0.833885 0.596376 O\n0.044698 0.522197 0.341034 O\n0.322569 0.661396 0.107278 O\n0.008562 0.004099 0.302644 O\n0.015475 0.007627 0.807958 O\n0.167428 0.332590 0.596430 O\n0.493132 0.965868 0.342601 O\n0.493608 0.527659 0.342646 O\n0.319050 0.159577 0.099142 O\n0.679160 0.839494 0.600238 O\n0.514897 0.482129 0.842858 O\n0.514417 0.033148 0.842720 O\n0.663030 0.331516 0.603824 O\n0.816073 0.665176 0.098707 O\n0.960527 0.480247 0.841787 O\n0.815643 0.150805 0.098607 O\n",
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{
"id": "mp-758403",
"created_at": "2022-09-04T14:48:31.017140Z",
"structure_string": "Li2 P6 W4 O26\n1.0\n8.765218 0.000000 0.000000\n0.000000 6.887937 0.000000\n0.000000 0.686447 8.919427\nLi P W O\n2 6 4 26\ndirect\n0.142840 0.500000 0.750000 Li\n0.857160 0.500000 0.250000 Li\n0.041244 0.000000 0.750000 P\n0.958756 0.000000 0.250000 P\n0.568207 0.162450 0.838225 P\n0.431793 0.162450 0.338225 P\n0.568207 0.837550 0.661775 P\n0.431793 0.837550 0.161775 P\n0.761896 0.233581 0.518297 W\n0.238104 0.233581 0.018297 W\n0.761896 0.766419 0.981703 W\n0.238104 0.766419 0.481703 W\n0.478580 0.000000 0.750000 O\n0.671938 0.052440 0.953340 O\n0.142839 0.150459 0.822409 O\n0.521420 0.000000 0.250000 O\n0.328062 0.052440 0.453340 O\n0.944873 0.118653 0.631907 O\n0.446926 0.285115 0.907947 O\n0.857161 0.150459 0.322409 O\n0.661447 0.283591 0.719562 O\n0.055127 0.118653 0.131907 O\n0.553074 0.285115 0.407947 O\n0.338553 0.283591 0.219562 O\n0.819277 0.476741 0.467492 O\n0.819277 0.523259 0.032508 O\n0.180723 0.476741 0.967492 O\n0.180723 0.523259 0.532508 O\n0.661447 0.716409 0.780438 O\n0.446926 0.714885 0.592053 O\n0.944873 0.881347 0.868093 O\n0.338553 0.716409 0.280438 O\n0.142839 0.849541 0.677591 O\n0.553074 0.714885 0.092053 O\n0.055127 0.881347 0.368093 O\n0.671938 0.947560 0.546660 O\n0.857161 0.849541 0.177591 O\n0.328062 0.947560 0.046660 O\n",
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"elements": [
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"density_atomic": 0.07056587857694092,
"volume": 538.5038883710207,
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"formula_full": "Li2 P6 W4 O26",
"formula_reduced": "LiP3W2O13",
"formula_anonymous": "AB2C3D13",
"energy": -310.33382778000004,
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"spacegroup": 13
},
{
"id": "mp-999539",
"created_at": "2022-09-04T14:48:31.026842Z",
"structure_string": "Mn4 O4\n1.0\n-1.733344 -3.003434 -0.000003\n-5.111075 2.952070 -0.000013\n-0.000013 0.000002 -5.454520\nMn O\n4 4\ndirect\n0.499904 0.829600 0.498417 Mn\n0.500095 0.170395 0.998430 Mn\n0.999782 0.329531 0.498371 Mn\n0.000219 0.670479 0.998363 Mn\n0.000054 0.334426 0.115148 O\n0.500086 0.834389 0.115200 O\n0.499915 0.165608 0.615203 O\n0.999947 0.665573 0.615147 O\n",
"nsites": 8,
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"volume": 111.64163856787277,
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"formula_full": "Mn4 O4",
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"updated_at": "2021-11-28T01:40:02.590000Z",
"spacegroup": 186
},
{
"id": "mp-752727",
"created_at": "2022-09-04T14:48:26.306444Z",
"structure_string": "Li4 Cr2 P2 O8 F2\n1.0\n5.338075 0.000000 0.000000\n-0.466041 5.467549 0.000000\n-2.430728 -2.571617 6.906944\nLi Cr P O F\n4 2 2 8 2\ndirect\n0.090168 0.430990 0.854747 Li\n0.016982 0.583108 0.511940 Li\n0.085109 0.069684 0.384709 Li\n0.842663 0.506697 0.129164 Li\n0.996767 0.987459 0.987428 Cr\n0.511695 0.503669 0.502830 Cr\n0.570447 0.871862 0.242764 P\n0.430449 0.126868 0.758172 P\n0.258977 0.792323 0.135848 O\n0.658309 0.151999 0.389545 O\n0.670287 0.672324 0.344661 O\n0.730424 0.838578 0.102014 O\n0.285216 0.160224 0.905489 O\n0.333585 0.318072 0.648093 O\n0.347032 0.848408 0.605477 O\n0.741622 0.211578 0.871078 O\n0.914865 0.629405 0.725510 F\n0.084517 0.361701 0.288494 F\n",
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"spacegroup": 1
},
{
"id": "mp-756286",
"created_at": "2022-09-04T14:39:07.410738Z",
"structure_string": "La3 Ce4 O12\n1.0\n1.927053 14.299639 0.000000\n-1.927053 14.299639 0.000000\n0.000000 1.065238 5.529730\nLa Ce O\n3 4 12\ndirect\n0.000000 0.000000 0.000000 La\n0.427051 0.427051 0.526087 La\n0.572949 0.572949 0.473913 La\n0.151696 0.151696 0.835698 Ce\n0.285888 0.285888 0.714484 Ce\n0.848304 0.848304 0.164302 Ce\n0.714112 0.714112 0.285516 Ce\n0.635917 0.635917 0.107484 O\n0.513207 0.513207 0.238193 O\n0.350204 0.350204 0.396765 O\n0.216480 0.216480 0.528500 O\n0.649796 0.649796 0.603235 O\n0.074687 0.074687 0.707840 O\n0.925313 0.925313 0.292160 O\n0.486793 0.486793 0.761807 O\n0.783520 0.783520 0.471500 O\n0.213993 0.213993 0.030931 O\n0.786007 0.786007 0.969069 O\n0.364083 0.364083 0.892516 O\n",
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"elements": [
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],
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"density": 6.370526078032913,
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"volume": 304.7562739789627,
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"formula_full": "La3 Ce4 O12",
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"energy": -171.34428376,
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"updated_at": "2021-11-28T01:34:43.740000Z",
"spacegroup": 12
},
{
"id": "mp-1100681",
"created_at": "2022-09-04T14:39:07.412816Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n2.879063 5.187253 0.000000\n-2.879063 5.187253 0.000000\n0.000000 3.819893 9.613068\nLi Mn Co O\n9 2 5 16\ndirect\n0.504908 0.504908 0.995187 Li\n0.007102 0.007102 0.991797 Li\n0.747562 0.247211 0.260017 Li\n0.247211 0.747562 0.260017 Li\n0.997790 0.997790 0.505121 Li\n0.497417 0.497417 0.509292 Li\n0.251889 0.747897 0.736484 Li\n0.747897 0.251889 0.736484 Li\n0.249992 0.249992 0.746924 Li\n0.999875 0.500832 0.996965 Mn\n0.500832 0.999875 0.996965 Mn\n0.248207 0.248207 0.258339 Co\n0.748757 0.748757 0.251075 Co\n0.501712 0.001310 0.507491 Co\n0.001310 0.501712 0.507491 Co\n0.752299 0.752299 0.749471 Co\n0.367046 0.367046 0.893704 O\n0.870339 0.870339 0.891304 O\n0.608138 0.097429 0.127651 O\n0.097429 0.608138 0.127651 O\n0.863947 0.863947 0.379705 O\n0.367393 0.367393 0.372131 O\n0.095736 0.628407 0.627744 O\n0.628407 0.095736 0.627744 O\n0.635493 0.635493 0.110543 O\n0.135182 0.135182 0.109645 O\n0.878660 0.393498 0.364264 O\n0.393498 0.878660 0.364264 O\n0.133077 0.133077 0.611628 O\n0.625470 0.625470 0.625247 O\n0.409186 0.886239 0.878827 O\n0.886239 0.409186 0.878827 O\n",
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"formula_full": "Li9 Mn2 Co5 O16",
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"spacegroup": 8
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{
"id": "mp-1228536",
"created_at": "2022-09-04T14:39:07.159609Z",
"structure_string": "Ba6 Ti3 Fe3 O18\n1.0\n2.881170 -4.990332 0.000000\n2.881170 4.990332 0.000000\n0.000000 0.000000 14.197837\nBa Ti Fe O\n6 3 3 18\ndirect\n0.666667 0.333333 0.591114 Ba\n0.333333 0.666667 0.408106 Ba\n0.333333 0.666667 0.090510 Ba\n0.666667 0.333333 0.906040 Ba\n0.000000 0.000000 0.746761 Ba\n0.000000 0.000000 0.251739 Ba\n0.666667 0.333333 0.149645 Ti\n0.000000 0.000000 0.499727 Ti\n0.000000 0.000000 0.994060 Ti\n0.666667 0.333333 0.344740 Fe\n0.333333 0.666667 0.655161 Fe\n0.333333 0.666667 0.846227 Fe\n0.163881 0.327761 0.580152 O\n0.163881 0.836119 0.580152 O\n0.672239 0.836119 0.580152 O\n0.834547 0.669095 0.419879 O\n0.834547 0.165453 0.419879 O\n0.330905 0.165453 0.419879 O\n0.832563 0.665126 0.082948 O\n0.832563 0.167437 0.082948 O\n0.334874 0.167437 0.082948 O\n0.162660 0.325321 0.922541 O\n0.162660 0.837340 0.922541 O\n0.674679 0.837340 0.922541 O\n0.484305 0.968609 0.747751 O\n0.484305 0.515695 0.747751 O\n0.031391 0.515695 0.747751 O\n0.517849 0.035699 0.252503 O\n0.517849 0.482151 0.252503 O\n0.964301 0.482151 0.252503 O\n",
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"formula_full": "Ba6 Ti3 Fe3 O18",
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"formula_anonymous": "ABC2D6",
"energy": -234.18156326,
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{
"id": "mp-1078742",
"created_at": "2022-09-04T14:48:26.698770Z",
"structure_string": "U2 Ge4 Ir4\n1.0\n4.204616 0.000000 0.000000\n0.000000 4.204616 0.000000\n0.000000 0.000000 10.173769\nU Ge Ir\n2 4 4\ndirect\n0.000000 0.500000 0.257091 U\n0.500000 0.000000 0.742909 U\n0.000000 0.000000 0.500000 Ge\n0.500000 0.500000 0.500000 Ge\n0.000000 0.500000 0.867407 Ge\n0.500000 0.000000 0.132593 Ge\n0.000000 0.000000 0.000000 Ir\n0.500000 0.500000 0.000000 Ir\n0.000000 0.500000 0.631193 Ir\n0.500000 0.000000 0.368807 Ir\n",
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"formula_full": "U2 Ge4 Ir4",
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{
"id": "mp-1041036",
"created_at": "2022-09-04T14:48:26.704586Z",
"structure_string": "Zn4 Mo8 P8 O36\n1.0\n6.652917 0.000000 0.000000\n0.000000 7.539335 0.000000\n0.000000 0.000000 14.805636\nZn Mo P O\n4 8 8 36\ndirect\n0.250000 0.457479 0.265803 Zn\n0.250000 0.042521 0.765803 Zn\n0.750000 0.957479 0.234197 Zn\n0.750000 0.542521 0.734197 Zn\n0.250000 0.867337 0.376527 Mo\n0.750000 0.132663 0.623473 Mo\n0.750000 0.367337 0.123473 Mo\n0.250000 0.632663 0.876527 Mo\n0.000000 0.500000 0.500000 Mo\n0.000000 0.000000 0.000000 Mo\n0.500000 0.000000 0.000000 Mo\n0.500000 0.500000 0.500000 Mo\n0.750000 0.871586 0.423122 P\n0.250000 0.128414 0.576878 P\n0.250000 0.371586 0.076878 P\n0.750000 0.628414 0.923122 P\n0.250000 0.894708 0.190378 P\n0.250000 0.605292 0.690378 P\n0.750000 0.394708 0.309622 P\n0.750000 0.105292 0.809622 P\n0.552173 0.105458 0.865636 O\n0.052173 0.894542 0.134364 O\n0.447827 0.605458 0.634364 O\n0.947827 0.394542 0.365636 O\n0.447827 0.894542 0.134364 O\n0.947827 0.105458 0.865636 O\n0.552173 0.394542 0.365636 O\n0.052173 0.605458 0.634364 O\n0.750000 0.815569 0.970623 O\n0.250000 0.184431 0.029377 O\n0.250000 0.315569 0.529377 O\n0.750000 0.684431 0.470623 O\n0.250000 0.618282 0.436925 O\n0.750000 0.381718 0.563075 O\n0.750000 0.118282 0.063075 O\n0.250000 0.881718 0.936925 O\n0.250000 0.721756 0.251264 O\n0.750000 0.278244 0.748736 O\n0.750000 0.221756 0.248736 O\n0.250000 0.778244 0.751264 O\n0.929470 0.615349 0.856106 O\n0.429470 0.384651 0.143894 O\n0.070530 0.115349 0.643894 O\n0.570530 0.884651 0.356106 O\n0.070530 0.384651 0.143894 O\n0.570530 0.615349 0.856106 O\n0.929470 0.884651 0.356106 O\n0.429470 0.115349 0.643894 O\n0.250000 0.983031 0.506803 O\n0.750000 0.548253 0.240034 O\n0.750000 0.951747 0.740034 O\n0.250000 0.048253 0.259966 O\n0.250000 0.516969 0.006803 O\n0.750000 0.483031 0.993197 O\n0.750000 0.016969 0.493197 O\n0.250000 0.451747 0.759966 O\n",
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