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{
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{
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{
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{
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"structure_string": "Rb2 Sc1 In1 I6\n1.0\n0.000000 6.222403 6.222403\n6.222403 0.000000 6.222403\n6.222403 6.222403 0.000000\nRb Sc In I\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 Sc\n0.500000 0.500000 0.500000 In\n0.766954 0.233046 0.233046 I\n0.233046 0.233046 0.766954 I\n0.233046 0.766954 0.766954 I\n0.233046 0.766954 0.233046 I\n0.766954 0.233046 0.766954 I\n0.766954 0.766954 0.233046 I\n",
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{
"id": "mp-1182753",
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"structure_string": "Be12 Si6 O24\n1.0\n4.069128 4.583746 1.061132\n-3.797402 5.063372 4.174075\n0.863806 -8.498758 8.241158\nBe Si O\n12 6 24\ndirect\n0.638751 0.543224 0.572981 Be\n0.722871 0.691616 0.119421 Be\n0.068617 0.024899 0.217065 Be\n0.361249 0.456776 0.427019 Be\n0.277129 0.308384 0.880579 Be\n0.931383 0.975101 0.782935 Be\n0.058445 0.084956 0.617675 Be\n0.229466 0.427356 0.184574 Be\n0.315133 0.786472 0.266192 Be\n0.941555 0.915044 0.382325 Be\n0.770534 0.572644 0.815426 Be\n0.684867 0.213528 0.733808 Be\n0.172924 0.723803 0.600893 Si\n0.510268 0.057357 0.183784 Si\n0.894311 0.390014 0.238046 Si\n0.827076 0.276197 0.399107 Si\n0.489732 0.942643 0.816216 Si\n0.105689 0.609986 0.761954 Si\n0.586280 0.416438 0.764889 O\n0.351076 0.105675 0.883741 O\n0.612911 0.562282 0.188423 O\n0.413720 0.583562 0.235111 O\n0.648924 0.894325 0.116259 O\n0.387089 0.437718 0.811577 O\n0.944526 0.823399 0.490369 O\n0.637980 0.397033 0.466448 O\n0.711364 0.087105 0.328020 O\n0.055474 0.176601 0.509631 O\n0.362020 0.602967 0.533552 O\n0.288636 0.912895 0.671980 O\n0.669398 0.042030 0.784058 O\n0.891783 0.192041 0.165255 O\n0.931889 0.522646 0.134059 O\n0.330602 0.957970 0.215942 O\n0.108217 0.807959 0.834745 O\n0.068111 0.477354 0.865941 O\n0.811248 0.606313 0.683344 O\n0.097858 0.866542 0.303362 O\n0.364672 0.254313 0.132378 O\n0.188752 0.393687 0.316656 O\n0.902142 0.133458 0.696638 O\n0.635328 0.745687 0.867622 O\n",
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{
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{
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"structure_string": "Na12 W12 Se4 O50\n1.0\n3.704394 21.546607 0.000000\n-3.704394 21.546607 0.000000\n0.000000 1.000966 6.829125\nNa W Se O\n12 12 4 50\ndirect\n0.996033 0.235565 0.489141 Na\n0.764435 0.003967 0.510859 Na\n0.841140 0.084762 0.770516 Na\n0.915238 0.158860 0.229484 Na\n0.417611 0.654643 0.185070 Na\n0.345357 0.582389 0.814930 Na\n0.065516 0.291625 0.739379 Na\n0.708375 0.934484 0.260621 Na\n0.689811 0.813804 0.047547 Na\n0.186196 0.310189 0.952453 Na\n0.341636 0.022285 0.240767 Na\n0.977715 0.658364 0.759233 Na\n0.747391 0.469032 0.965193 W\n0.530968 0.252609 0.034807 W\n0.675032 0.415652 0.698741 W\n0.584348 0.324968 0.301259 W\n0.235000 0.981677 0.966709 W\n0.018323 0.765000 0.033291 W\n0.174545 0.916477 0.699155 W\n0.083523 0.825455 0.300845 W\n0.566167 0.796731 0.767808 W\n0.203269 0.433833 0.232192 W\n0.405919 0.096353 0.474829 W\n0.903647 0.594081 0.525171 W\n0.493263 0.734708 0.501884 Se\n0.265292 0.506737 0.498116 Se\n0.926465 0.452131 0.232080 Se\n0.547869 0.073535 0.767920 Se\n0.805767 0.418131 0.210259 O\n0.581869 0.194233 0.789741 O\n0.738479 0.391470 0.963570 O\n0.608530 0.261521 0.036430 O\n0.483631 0.719788 0.013155 O\n0.280212 0.516369 0.986845 O\n0.002502 0.236782 0.855994 O\n0.763218 0.997498 0.144006 O\n0.720294 0.582986 0.859244 O\n0.417014 0.279706 0.140756 O\n0.668310 0.534454 0.650924 O\n0.465546 0.331690 0.349076 O\n0.939719 0.180978 0.647751 O\n0.819022 0.060281 0.352249 O\n0.371753 0.106609 0.237079 O\n0.893391 0.628247 0.762921 O\n0.423321 0.664262 0.794064 O\n0.335738 0.576679 0.205936 O\n0.682229 0.328281 0.778613 O\n0.671719 0.317771 0.221387 O\n0.293993 0.907623 0.654205 O\n0.092377 0.706007 0.345795 O\n0.579775 0.823082 0.976800 O\n0.176918 0.420225 0.023200 O\n0.086414 0.924421 0.777789 O\n0.075579 0.913586 0.222211 O\n0.525590 0.782079 0.505948 O\n0.217921 0.474410 0.494052 O\n0.151896 0.978389 0.968648 O\n0.021611 0.848104 0.031352 O\n0.187374 0.040155 0.210485 O\n0.959845 0.812626 0.789515 O\n0.230165 0.864919 0.445091 O\n0.135081 0.769835 0.554909 O\n0.051488 0.294652 0.414138 O\n0.705348 0.948512 0.585862 O\n0.623925 0.470711 0.444513 O\n0.529289 0.376075 0.555487 O\n0.372039 0.215700 0.376171 O\n0.784300 0.627961 0.623829 O\n0.673531 0.844763 0.423726 O\n0.155237 0.326469 0.576274 O\n0.345892 0.959262 0.859313 O\n0.040738 0.654108 0.140687 O\n0.076230 0.314162 0.038364 O\n0.685838 0.923770 0.961636 O\n0.426882 0.991410 0.609135 O\n0.008590 0.573118 0.390865 O\n0.938287 0.522555 0.266637 O\n0.477445 0.061713 0.733363 O\n",
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"updated_at": "2021-11-28T01:36:31.061000Z",
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},
{
"id": "mp-729170",
"created_at": "2022-09-04T14:44:13.944167Z",
"structure_string": "Li2 Mn8 P6 O24\n1.0\n6.498694 0.001695 2.167997\n-0.725087 6.454264 2.170082\n-0.026018 -0.025672 10.864408\nLi Mn P O\n2 8 6 24\ndirect\n0.497697 0.497582 0.004056 Li\n0.248151 0.743448 0.502646 Li\n0.636605 0.125402 0.250691 Mn\n0.374777 0.364387 0.750792 Mn\n0.981400 0.479980 0.040372 Mn\n0.230167 0.230593 0.539077 Mn\n0.519792 0.019869 0.961502 Mn\n0.767270 0.769756 0.462884 Mn\n0.110211 0.626045 0.251179 Mn\n0.874756 0.889589 0.750635 Mn\n0.749172 0.251830 0.500703 P\n0.874400 0.475431 0.751657 P\n0.374251 0.779808 0.749900 P\n0.524498 0.625747 0.250505 P\n0.221972 0.125112 0.250709 P\n0.000327 0.000935 0.000605 P\n0.468081 0.700563 0.623392 O\n0.624950 0.790694 0.288840 O\n0.082860 0.920804 0.291473 O\n0.320863 0.531202 0.378099 O\n0.210864 0.919479 0.709561 O\n0.904287 0.680466 0.625155 O\n0.301766 0.094272 0.376719 O\n0.279014 0.575971 0.876774 O\n0.425453 0.156645 0.123382 O\n0.228722 0.095690 0.917957 O\n0.844882 0.552860 0.878351 O\n0.011838 0.771731 0.082429 O\n0.520580 0.263669 0.582993 O\n0.842581 0.480458 0.418054 O\n0.662633 0.461204 0.210614 O\n0.539523 0.879377 0.788532 O\n0.895523 0.158327 0.583436 O\n0.670464 0.337278 0.791630 O\n0.738169 0.104973 0.418033 O\n0.445229 0.720030 0.124135 O\n0.079163 0.378057 0.710115 O\n0.906200 0.145720 0.084351 O\n0.122869 0.328905 0.211673 O\n0.854121 0.991222 0.917534 O\n",
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"formula_full": "Li2 Mn8 P6 O24",
"formula_reduced": "LiMn4(PO4)3",
"formula_anonymous": "AB3C4D12",
"energy": -329.51079059,
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},
{
"id": "mp-1079426",
"created_at": "2022-09-04T14:44:13.949122Z",
"structure_string": "Tl2 Si1 Hg1 Se4\n1.0\n-4.095051 4.095051 3.434369\n4.095051 -4.095051 3.434369\n4.095051 4.095051 -3.434368\nTl Si Hg Se\n2 1 1 4\ndirect\n0.000000 0.500000 0.500000 Tl\n0.500000 0.000000 0.500000 Tl\n0.000000 0.000000 0.000000 Si\n0.500000 0.500000 0.000000 Hg\n0.955252 0.955252 0.318939 Se\n0.636313 0.636313 0.681061 Se\n0.363687 0.044748 0.000000 Se\n0.044748 0.363687 0.000000 Se\n",
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"elements": [
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],
"chemical_system": "Hg-Se-Si-Tl",
"density": 6.871395708137712,
"density_atomic": 0.03472677159163307,
"volume": 230.36981652298158,
"volume_molar": 17.341493274459612,
"formula_full": "Tl2 Si1 Hg1 Se4",
"formula_reduced": "Tl2SiHgSe4",
"formula_anonymous": "ABC2D4",
"energy": -29.46125019,
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"energy_above_hull": null,
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"energy_uncorrected": -27.57325019,
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"updated_at": "2021-11-28T01:36:34.909000Z",
"spacegroup": 121
},
{
"id": "mp-1077797",
"created_at": "2022-09-04T14:44:13.953948Z",
"structure_string": "La2 Ge2 Pt2\n1.0\n-2.149552 2.149552 7.584698\n2.149552 -2.149552 7.584698\n2.149552 2.149552 -7.584698\nLa Ge Pt\n2 2 2\ndirect\n0.749913 0.249913 0.500000 La\n0.999913 0.999913 0.000000 La\n0.169137 0.669137 0.500000 Ge\n0.419137 0.419137 0.000000 Ge\n0.334950 0.834950 0.500000 Pt\n0.584950 0.584950 0.000000 Pt\n",
"nsites": 6,
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"elements": [
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],
"chemical_system": "Ge-La-Pt",
"density": 9.633492149482219,
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"volume": 140.18262746020812,
"volume_molar": 14.069991911200244,
"formula_full": "La2 Ge2 Pt2",
"formula_reduced": "LaGePt",
"formula_anonymous": "ABC",
"energy": -37.84677693,
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"updated_at": "2021-11-28T01:36:38.769000Z",
"spacegroup": 109
},
{
"id": "mp-972",
"created_at": "2022-09-04T14:44:13.970742Z",
"structure_string": "Mn1 Se1\n1.0\n0.000000 2.705372 2.705372\n2.705372 0.000000 2.705372\n2.705372 2.705372 0.000000\nMn Se\n1 1\ndirect\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.500000 Se\n",
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"elements": [
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],
"chemical_system": "Mn-Se",
"density": 5.61451653626959,
"density_atomic": 0.05050321517755933,
"volume": 39.60143909587528,
"volume_molar": 11.924272026696404,
"formula_full": "Mn1 Se1",
"formula_reduced": "MnSe",
"formula_anonymous": "AB",
"energy": -13.81191667,
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"energy_above_hull": null,
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"energy_uncorrected": -13.33991667,
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"updated_at": "2021-11-28T01:36:30.219000Z",
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]
}