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{
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"structure_string": "Ta52 Se104\n1.0\n12.572450 -0.000001 0.000000\n-6.286224 10.888061 0.000000\n0.000000 0.000000 27.353532\nTa Se\n52 104\ndirect\n0.460744 0.845083 0.250000 Ta\n0.715285 0.784548 0.999964 Ta\n0.847302 0.361079 0.999371 Ta\n0.153189 0.614608 0.750000 Ta\n0.152698 0.638921 0.499372 Ta\n0.921488 0.690148 0.750000 Ta\n0.784548 0.069263 0.499964 Ta\n0.638921 0.486223 0.999371 Ta\n0.152698 0.638921 0.000629 Ta\n0.361079 0.513777 0.000629 Ta\n0.930737 0.715285 0.499964 Ta\n0.845083 0.384339 0.750000 Ta\n0.076366 0.309174 0.750000 Ta\n0.930737 0.715285 0.000036 Ta\n0.486223 0.847302 0.499372 Ta\n0.615661 0.460744 0.750000 Ta\n0.215452 0.930737 0.999964 Ta\n0.638921 0.486223 0.500629 Ta\n0.231341 0.921488 0.250000 Ta\n0.539256 0.154917 0.750000 Ta\n0.069263 0.284715 0.999964 Ta\n0.784548 0.069263 0.000036 Ta\n0.309174 0.232808 0.250000 Ta\n0.923634 0.690826 0.250000 Ta\n0.215452 0.930737 0.500036 Ta\n0.767192 0.076366 0.250000 Ta\n0.000000 0.000000 0.500000 Ta\n0.232808 0.923634 0.750000 Ta\n0.846811 0.385392 0.250000 Ta\n0.847302 0.361079 0.500629 Ta\n0.385392 0.538581 0.750000 Ta\n0.000000 0.000000 0.250000 Ta\n0.768659 0.078512 0.750000 Ta\n0.154917 0.615661 0.250000 Ta\n0.538581 0.153189 0.250000 Ta\n0.284715 0.215452 0.000036 Ta\n0.384339 0.539256 0.250000 Ta\n0.614608 0.461419 0.250000 Ta\n0.513777 0.152698 0.500629 Ta\n0.000000 0.000000 0.750000 Ta\n0.069263 0.284715 0.500036 Ta\n0.513777 0.152698 0.999371 Ta\n0.078512 0.309852 0.250000 Ta\n0.361079 0.513777 0.499372 Ta\n0.309852 0.231341 0.750000 Ta\n0.715285 0.784548 0.500036 Ta\n0.284715 0.215452 0.499964 Ta\n0.000000 0.000000 0.000000 Ta\n0.461419 0.846811 0.750000 Ta\n0.486223 0.847302 0.000629 Ta\n0.690148 0.768659 0.250000 Ta\n0.690826 0.767192 0.750000 Ta\n0.196245 0.485122 0.441814 Se\n0.876062 0.825549 0.934155 Se\n0.281588 0.794384 0.688652 Se\n0.711123 0.196245 0.558186 Se\n0.102585 0.743119 0.311364 Se\n0.803755 0.514878 0.941814 Se\n0.589073 0.025366 0.811278 Se\n0.563707 0.589073 0.188722 Se\n0.196245 0.485122 0.058186 Se\n0.564135 0.593348 0.556912 Se\n0.974634 0.563707 0.688722 Se\n0.333333 0.666667 0.311703 Se\n0.333333 0.666667 0.557240 Se\n0.949488 0.123938 0.934155 Se\n0.563707 0.589073 0.311278 Se\n0.718412 0.205616 0.311348 Se\n0.174451 0.050512 0.565845 Se\n0.050932 0.870715 0.810729 Se\n0.050512 0.876062 0.434155 Se\n0.180217 0.050932 0.189271 Se\n0.123938 0.174451 0.065845 Se\n0.406652 0.970787 0.556912 Se\n0.666667 0.333333 0.688297 Se\n0.666667 0.333333 0.811703 Se\n0.029213 0.435865 0.943088 Se\n0.593348 0.029213 0.443088 Se\n0.487205 0.281588 0.188652 Se\n0.205616 0.487205 0.688652 Se\n0.485122 0.288877 0.941814 Se\n0.050932 0.870715 0.689271 Se\n0.174451 0.050512 0.934155 Se\n0.436293 0.410927 0.811278 Se\n0.025366 0.436293 0.311278 Se\n0.333333 0.666667 0.942760 Se\n0.897415 0.256881 0.688636 Se\n0.281588 0.794384 0.811348 Se\n0.974634 0.563707 0.811278 Se\n0.564135 0.593348 0.943088 Se\n0.025366 0.436293 0.188722 Se\n0.640534 0.897415 0.188636 Se\n0.589073 0.025366 0.688722 Se\n0.803755 0.514878 0.558186 Se\n0.718412 0.205616 0.188652 Se\n0.870715 0.819783 0.310729 Se\n0.876062 0.825549 0.565845 Se\n0.514878 0.711123 0.441814 Se\n0.794384 0.512795 0.311348 Se\n0.749802 0.647524 0.435806 Se\n0.406652 0.970787 0.943088 Se\n0.593348 0.029213 0.056912 Se\n0.819783 0.949068 0.689271 Se\n0.123938 0.174451 0.434155 Se\n0.512795 0.718412 0.811348 Se\n0.666667 0.333333 0.442760 Se\n0.485122 0.288877 0.558186 Se\n0.512795 0.718412 0.688652 Se\n0.435865 0.406652 0.056912 Se\n0.794384 0.512795 0.188652 Se\n0.359466 0.102585 0.688636 Se\n0.250198 0.352476 0.564194 Se\n0.050512 0.876062 0.065845 Se\n0.102585 0.743119 0.188636 Se\n0.102278 0.749802 0.935806 Se\n0.647524 0.897722 0.935806 Se\n0.205616 0.487205 0.811348 Se\n0.970787 0.564135 0.443088 Se\n0.029213 0.435865 0.556912 Se\n0.487205 0.281588 0.311348 Se\n0.897415 0.256881 0.811364 Se\n0.970787 0.564135 0.056912 Se\n0.825549 0.949488 0.065845 Se\n0.825549 0.949488 0.434155 Se\n0.436293 0.410927 0.688722 Se\n0.129285 0.180217 0.689271 Se\n0.352476 0.102278 0.435806 Se\n0.743119 0.640534 0.811364 Se\n0.180217 0.050932 0.310729 Se\n0.819783 0.949068 0.810729 Se\n0.897722 0.250198 0.064194 Se\n0.129285 0.180217 0.810729 Se\n0.514878 0.711123 0.058186 Se\n0.333333 0.666667 0.188297 Se\n0.256881 0.359466 0.311364 Se\n0.743119 0.640534 0.688636 Se\n0.711123 0.196245 0.941814 Se\n0.640534 0.897415 0.311364 Se\n0.666667 0.333333 0.057240 Se\n0.949488 0.123938 0.565845 Se\n0.949068 0.129285 0.310729 Se\n0.410927 0.974634 0.188722 Se\n0.647524 0.897722 0.564194 Se\n0.102278 0.749802 0.564194 Se\n0.250198 0.352476 0.935806 Se\n0.897722 0.250198 0.435806 Se\n0.359466 0.102585 0.811364 Se\n0.410927 0.974634 0.311278 Se\n0.288877 0.803755 0.058186 Se\n0.870715 0.819783 0.189271 Se\n0.749802 0.647524 0.064194 Se\n0.435865 0.406652 0.443088 Se\n0.949068 0.129285 0.189271 Se\n0.352476 0.102278 0.064194 Se\n0.288877 0.803755 0.441814 Se\n0.256881 0.359466 0.188636 Se\n",
"nsites": 156,
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"elements": [
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"chemical_system": "Se-Ta",
"density": 7.814460352610975,
"density_atomic": 0.04166206034911782,
"volume": 3744.413951032627,
"volume_molar": 14.454735818478351,
"formula_full": "Ta52 Se104",
"formula_reduced": "TaSe2",
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"energy": -1155.50367062,
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"updated_at": "2021-11-28T01:36:26.746000Z",
"spacegroup": 176
},
{
"id": "mp-1101687",
"created_at": "2022-09-04T14:46:14.015887Z",
"structure_string": "Sr18 La10 I66\n1.0\n-13.053698 -0.057824 -0.199819\n-4.280798 -12.235694 -0.082463\n-4.203092 5.990025 23.424649\nSr La I\n18 10 66\ndirect\n0.751691 0.914566 0.925591 Sr\n0.911415 0.316281 0.966580 Sr\n0.977428 0.476339 0.193494 Sr\n0.739146 0.863792 0.336656 Sr\n0.859457 0.242610 0.380655 Sr\n0.603603 0.680848 0.544124 Sr\n0.749440 0.074502 0.564696 Sr\n0.646999 0.764369 0.120439 Sr\n0.780391 0.136508 0.156499 Sr\n0.219609 0.863492 0.843501 Sr\n0.353001 0.235631 0.879561 Sr\n0.250560 0.925498 0.435304 Sr\n0.396397 0.319152 0.455876 Sr\n0.140543 0.757390 0.619345 Sr\n0.260854 0.136208 0.663344 Sr\n0.022572 0.523661 0.806506 Sr\n0.088585 0.683719 0.033420 Sr\n0.248309 0.085434 0.074409 Sr\n0.953245 0.379193 0.585747 La\n0.862742 0.178560 0.763063 La\n0.644959 0.859808 0.734424 La\n0.543325 0.628734 0.928290 La\n0.460778 0.464626 0.685235 La\n0.539222 0.535374 0.314765 La\n0.456675 0.371266 0.071710 La\n0.355041 0.140192 0.265576 La\n0.137258 0.821440 0.236937 La\n0.046755 0.620807 0.414253 La\n0.861536 0.767430 0.786483 I\n0.853745 0.942561 0.672505 I\n0.795365 0.625775 0.917294 I\n0.950722 0.738424 0.193644 I\n0.997047 0.153478 0.634851 I\n0.927263 0.057358 0.874475 I\n0.811421 0.655153 0.625899 I\n0.815946 0.442476 0.737077 I\n0.777588 0.811236 0.479388 I\n0.882736 0.588659 0.334751 I\n0.881219 0.473778 0.470054 I\n0.954117 0.152264 0.486679 I\n0.710391 0.357904 0.882541 I\n0.818748 0.887499 0.058883 I\n0.543037 0.823330 0.857362 I\n0.893387 0.555998 0.071344 I\n0.565102 0.953248 0.626696 I\n0.958469 0.247442 0.094327 I\n0.694635 0.395912 0.587040 I\n0.629279 0.978197 0.223370 I\n0.797408 0.347039 0.264127 I\n0.681637 0.659896 0.237328 I\n0.874678 0.037884 0.275268 I\n0.644945 0.243830 0.705506 I\n0.497607 0.707425 0.689528 I\n0.640382 0.082696 0.824629 I\n0.538171 0.753497 0.409299 I\n0.436225 0.574995 0.820703 I\n0.608068 0.446633 0.427560 I\n0.281285 0.802976 0.972607 I\n0.390321 0.464409 0.959760 I\n0.677611 0.119969 0.436339 I\n0.467994 0.141475 0.980581 I\n0.532006 0.858525 0.019419 I\n0.322389 0.880031 0.563661 I\n0.609679 0.535591 0.040240 I\n0.718715 0.197024 0.027393 I\n0.391932 0.553367 0.572440 I\n0.563775 0.425005 0.179297 I\n0.461829 0.246503 0.590701 I\n0.359618 0.917304 0.175371 I\n0.502394 0.292575 0.310472 I\n0.355055 0.756170 0.294494 I\n0.125322 0.962116 0.724732 I\n0.318363 0.340104 0.762672 I\n0.202592 0.652961 0.735873 I\n0.370721 0.021803 0.776630 I\n0.305365 0.604088 0.412960 I\n0.041531 0.752558 0.905673 I\n0.434898 0.046752 0.373304 I\n0.106613 0.444002 0.928656 I\n0.456963 0.176670 0.142638 I\n0.181252 0.112501 0.941117 I\n0.289609 0.642096 0.117459 I\n0.045883 0.847735 0.513321 I\n0.118781 0.526222 0.529946 I\n0.117264 0.411341 0.665249 I\n0.222412 0.188764 0.520612 I\n0.184054 0.557524 0.262923 I\n0.188579 0.344847 0.374101 I\n0.072737 0.942642 0.125525 I\n0.002953 0.846522 0.365149 I\n0.049278 0.261576 0.806356 I\n0.204635 0.374225 0.082706 I\n0.146255 0.057439 0.327495 I\n0.138464 0.232570 0.213517 I\n",
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"elements": [
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"updated_at": "2021-11-28T01:37:20.617000Z",
"spacegroup": 2
},
{
"id": "mp-1197129",
"created_at": "2022-09-04T14:41:30.344585Z",
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"nelements": 4,
"elements": [
"K",
"Mg",
"Mo",
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],
"chemical_system": "K-Mg-Mo-O",
"density": 3.2077156413910917,
"density_atomic": 0.06050399760155103,
"volume": 3768.3460438679376,
"volume_molar": 9.95329399498327,
"formula_full": "K24 Mg24 Mo36 O144",
"formula_reduced": "K2Mg2(MoO4)3",
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"energy": -1703.96262682,
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"updated_at": "2021-11-28T01:35:33.649000Z",
"spacegroup": 19
},
{
"id": "mp-685296",
"created_at": "2022-09-04T14:47:20.961091Z",
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"elements": [
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"chemical_system": "Mo-Se-Sm",
"density": 7.040228415152669,
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"energy": -1329.5418382199998,
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"updated_at": "2021-11-28T01:38:07.977000Z",
"spacegroup": 2
},
{
"id": "mp-29051",
"created_at": "2022-09-04T14:41:01.430181Z",
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"elements": [
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"updated_at": "2021-11-28T01:34:58.877000Z",
"spacegroup": 114
},
{
"id": "mp-569094",
"created_at": "2022-09-04T14:39:31.974787Z",
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}
]
}