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{
"id": "mp-541327",
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"structure_string": "Sr4 Tb2 Ga2 Cu4 O14\n1.0\n-2.708132 2.768125 11.599837\n2.708132 -2.768125 11.599837\n2.708132 2.768125 -11.599837\nSr Tb Ga Cu O\n4 2 2 4 14\ndirect\n0.633242 0.653036 0.983248 Sr\n0.366758 0.350006 0.019793 Sr\n0.169788 0.153036 0.019793 Sr\n0.830212 0.850006 0.983248 Sr\n0.500000 0.499506 0.999506 Tb\n0.000000 0.999506 0.999506 Tb\n0.819143 0.288019 0.607162 Ga\n0.180857 0.788019 0.468876 Ga\n0.572626 0.070742 0.500205 Cu\n0.427374 0.927579 0.498116 Cu\n0.070537 0.570742 0.498116 Cu\n0.929463 0.427579 0.500205 Cu\n0.133491 0.140333 0.773824 O\n0.866509 0.640333 0.006842 O\n0.814086 0.813080 0.499120 O\n0.185914 0.685034 0.998994 O\n0.813960 0.313080 0.998994 O\n0.186040 0.185034 0.499120 O\n0.313283 0.312147 0.501739 O\n0.686717 0.188456 0.998864 O\n0.310408 0.812147 0.998864 O\n0.689592 0.688456 0.501739 O\n0.223754 0.647771 0.517634 O\n0.776246 0.293880 0.424017 O\n0.630137 0.147771 0.424017 O\n0.369863 0.793880 0.517634 O\n",
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{
"id": "mp-1104609",
"created_at": "2022-09-04T14:43:53.767471Z",
"structure_string": "Ba2 Cd8 Pt4\n1.0\n8.541536 0.000000 0.000000\n0.000000 8.541536 0.000000\n0.000000 0.000000 4.513196\nBa Cd Pt\n2 8 4\ndirect\n0.500000 0.500000 0.500000 Ba\n0.000000 0.000000 0.000000 Ba\n0.343446 0.089430 0.500000 Cd\n0.656554 0.910570 0.500000 Cd\n0.843446 0.410570 0.000000 Cd\n0.156554 0.589430 0.000000 Cd\n0.089430 0.343446 0.500000 Cd\n0.910570 0.656554 0.500000 Cd\n0.410570 0.843446 0.000000 Cd\n0.589430 0.156554 0.000000 Cd\n0.778692 0.221308 0.500000 Pt\n0.221308 0.778692 0.500000 Pt\n0.278692 0.278692 0.000000 Pt\n0.721308 0.721308 0.000000 Pt\n",
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"formula_full": "Ba2 Cd8 Pt4",
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},
{
"id": "mp-1199042",
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"structure_string": "Ca4 P8 O32\n1.0\n0.028513 0.000000 7.519394\n7.259910 0.000000 -2.338226\n0.000000 12.550084 0.000000\nCa P O\n4 8 32\ndirect\n0.983926 0.835890 0.884815 Ca\n0.483926 0.335890 0.615185 Ca\n0.016074 0.164110 0.115185 Ca\n0.516074 0.664110 0.384815 Ca\n0.287139 0.597876 0.015949 P\n0.787139 0.097876 0.484051 P\n0.712861 0.402124 0.984051 P\n0.212861 0.902124 0.515949 P\n0.324848 0.281171 0.896900 P\n0.824848 0.781171 0.603100 P\n0.675152 0.718829 0.103100 P\n0.175152 0.218829 0.396900 P\n0.506241 0.711860 0.022734 O\n0.006241 0.211860 0.477266 O\n0.493759 0.288140 0.977266 O\n0.993759 0.788140 0.522734 O\n0.226749 0.471057 0.109449 O\n0.726749 0.971057 0.390551 O\n0.773251 0.528943 0.890551 O\n0.273251 0.028943 0.609449 O\n0.185258 0.733137 0.988312 O\n0.685258 0.233137 0.511688 O\n0.814742 0.266863 0.011688 O\n0.314742 0.766863 0.488312 O\n0.287432 0.477945 0.909198 O\n0.787432 0.977945 0.590802 O\n0.712568 0.522055 0.090802 O\n0.212568 0.022055 0.409198 O\n0.160558 0.133583 0.942626 O\n0.660558 0.633583 0.557374 O\n0.839442 0.866417 0.057374 O\n0.339442 0.366417 0.442626 O\n0.878624 0.767644 0.716215 O\n0.378624 0.267644 0.783785 O\n0.121376 0.232356 0.283785 O\n0.621376 0.732356 0.216215 O\n0.747465 0.028581 0.845070 O\n0.247465 0.528581 0.654930 O\n0.252535 0.971419 0.154930 O\n0.752535 0.471419 0.345070 O\n0.786765 0.345961 0.719817 O\n0.286765 0.845961 0.780183 O\n0.213235 0.654039 0.280183 O\n0.713235 0.154039 0.219817 O\n",
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"formula_full": "Ca4 P8 O32",
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"spacegroup": 14
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{
"id": "mp-561353",
"created_at": "2022-09-04T14:43:57.705922Z",
"structure_string": "Na1 Zr2 Mn1 F11\n1.0\n3.464909 4.683974 0.000000\n-3.464909 4.683974 0.000000\n0.000000 3.491482 7.138118\nNa Zr Mn F\n1 2 1 11\ndirect\n0.000000 0.000000 0.000000 Na\n0.497396 0.497396 0.233357 Zr\n0.502604 0.502604 0.766643 Zr\n0.000000 0.000000 0.500000 Mn\n0.197477 0.777991 0.306636 F\n0.222009 0.802523 0.693364 F\n0.802523 0.222009 0.693364 F\n0.777991 0.197477 0.306636 F\n0.500000 0.500000 0.500000 F\n0.668986 0.331014 0.000000 F\n0.331014 0.668986 0.000000 F\n0.746269 0.746269 0.649207 F\n0.253731 0.253731 0.350793 F\n0.733524 0.733524 0.109080 F\n0.266476 0.266476 0.890920 F\n",
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"volume": 231.69679558189875,
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"formula_full": "Na1 Zr2 Mn1 F11",
"formula_reduced": "NaZr2MnF11",
"formula_anonymous": "ABC2D11",
"energy": -104.45310558,
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{
"id": "mp-18376",
"created_at": "2022-09-04T14:43:57.722977Z",
"structure_string": "K4 Hg4 C12 N12 O12\n1.0\n4.103122 0.000000 0.000000\n0.000000 10.572107 0.000000\n0.000000 0.000000 17.930940\nK Hg C N O\n4 4 12 12 12\ndirect\n0.750000 0.916276 0.662210 K\n0.250000 0.083724 0.337790 K\n0.750000 0.416276 0.837790 K\n0.250000 0.583724 0.162210 K\n0.750000 0.343310 0.463180 Hg\n0.250000 0.656690 0.536820 Hg\n0.750000 0.843310 0.036820 Hg\n0.250000 0.156690 0.963180 Hg\n0.250000 0.122561 0.533106 C\n0.750000 0.377439 0.033106 C\n0.250000 0.622561 0.966894 C\n0.750000 0.877439 0.466894 C\n0.250000 0.624172 0.372513 C\n0.750000 0.375828 0.627487 C\n0.250000 0.124172 0.127487 C\n0.750000 0.875828 0.872513 C\n0.250000 0.126396 0.799141 C\n0.750000 0.873604 0.200859 C\n0.250000 0.626396 0.700859 C\n0.750000 0.373604 0.299141 C\n0.250000 0.206305 0.847709 N\n0.750000 0.793695 0.152291 N\n0.250000 0.706305 0.652291 N\n0.750000 0.293695 0.347709 N\n0.750000 0.794168 0.512898 N\n0.250000 0.205832 0.487102 N\n0.750000 0.933482 0.931085 N\n0.250000 0.066518 0.068915 N\n0.750000 0.294168 0.987102 N\n0.250000 0.705832 0.012898 N\n0.750000 0.433482 0.568915 N\n0.250000 0.566518 0.431085 N\n0.250000 0.052503 0.748410 O\n0.750000 0.947497 0.251590 O\n0.750000 0.447497 0.248410 O\n0.750000 0.825963 0.812448 O\n0.750000 0.462210 0.078622 O\n0.250000 0.537790 0.921378 O\n0.750000 0.962210 0.421378 O\n0.250000 0.037790 0.578622 O\n0.250000 0.174037 0.187552 O\n0.750000 0.325963 0.687552 O\n0.250000 0.674037 0.312448 O\n0.250000 0.552503 0.751590 O\n",
"nsites": 44,
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"elements": [
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],
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"volume": 777.8198775138371,
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"formula_full": "K4 Hg4 C12 N12 O12",
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{
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"structure_string": "U1 Ge2 Pt2\n1.0\n-2.189026 2.189026 4.946549\n2.189026 -2.189026 4.946549\n2.189026 2.189026 -4.946549\nU Ge Pt\n1 2 2\ndirect\n0.000000 0.000000 0.000000 U\n0.622541 0.622541 0.000000 Ge\n0.377459 0.377459 0.000000 Ge\n0.750000 0.250000 0.500000 Pt\n0.250000 0.750000 0.500000 Pt\n",
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{
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"structure_string": "Na2 B2 C8 O16\n1.0\n4.183681 -5.221808 0.000000\n4.183681 5.221808 0.000000\n0.000000 0.000000 8.039528\nNa B C O\n2 2 8 16\ndirect\n0.071150 0.928850 0.750000 Na\n0.928850 0.071150 0.250000 Na\n0.430280 0.569720 0.250000 B\n0.569720 0.430280 0.750000 B\n0.223305 0.776695 0.345513 C\n0.223305 0.776695 0.154487 C\n0.776695 0.223305 0.654487 C\n0.545643 0.270596 0.250000 C\n0.776695 0.223305 0.845513 C\n0.729404 0.454357 0.250000 C\n0.454357 0.729404 0.750000 C\n0.270596 0.545643 0.750000 C\n0.127718 0.872282 0.067043 O\n0.341515 0.374790 0.750000 O\n0.655596 0.344404 0.896917 O\n0.127718 0.872282 0.432957 O\n0.872282 0.127718 0.567043 O\n0.658485 0.625210 0.250000 O\n0.344404 0.655596 0.103083 O\n0.908385 0.441218 0.250000 O\n0.872282 0.127718 0.932957 O\n0.091615 0.558782 0.750000 O\n0.374790 0.341515 0.250000 O\n0.655596 0.344404 0.603083 O\n0.558782 0.091615 0.250000 O\n0.625210 0.658485 0.750000 O\n0.441218 0.908385 0.750000 O\n0.344404 0.655596 0.396917 O\n",
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{
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{
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"structure_string": "Er4 Mn8\n1.0\n-4.358787 -2.632550 -0.124588\n-4.358787 2.632550 -0.124588\n-0.306306 0.000000 -8.337024\nEr Mn\n4 8\ndirect\n0.669410 0.669410 0.938453 Er\n0.330590 0.330590 0.061547 Er\n0.334294 0.334294 0.436511 Er\n0.665706 0.665706 0.563489 Er\n0.000000 0.000000 0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.168002 0.168002 0.754544 Mn\n0.831998 0.831998 0.245456 Mn\n0.329411 0.839953 0.255635 Mn\n0.839953 0.329411 0.255635 Mn\n0.670589 0.160047 0.744365 Mn\n0.160047 0.670589 0.744365 Mn\n",
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{
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{
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"updated_at": "2021-11-28T01:36:31.072000Z",
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},
{
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}