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"results": [
{
"id": "mp-24500",
"created_at": "2022-09-04T14:45:20.340341Z",
"structure_string": "Zn4 H48 Se4 O40\n1.0\n6.989997 0.000000 0.000000\n0.000000 6.989997 0.000000\n0.000000 0.000000 18.900289\nZn H Se O\n4 48 4 40\ndirect\n0.216261 0.216261 0.000000 Zn\n0.283739 0.716261 0.250000 Zn\n0.716261 0.283739 0.750000 Zn\n0.783739 0.783739 0.500000 Zn\n0.719032 0.005360 0.382680 H\n0.280968 0.994640 0.882680 H\n0.005360 0.719032 0.617320 H\n0.505360 0.780968 0.132680 H\n0.494640 0.219032 0.632680 H\n0.780968 0.505360 0.867320 H\n0.219032 0.494640 0.367320 H\n0.994640 0.280968 0.117320 H\n0.525354 0.993678 0.430458 H\n0.474646 0.006322 0.930458 H\n0.993678 0.525354 0.569542 H\n0.493678 0.974646 0.180458 H\n0.506322 0.025354 0.680458 H\n0.974646 0.493678 0.819542 H\n0.025354 0.506322 0.319542 H\n0.006322 0.474646 0.069542 H\n0.621869 0.465552 0.439651 H\n0.378131 0.534448 0.939651 H\n0.465552 0.621869 0.560349 H\n0.965552 0.878131 0.189651 H\n0.034448 0.121869 0.689651 H\n0.878131 0.965552 0.810349 H\n0.121869 0.034448 0.310349 H\n0.089503 0.857083 0.040135 H\n0.845739 0.426404 0.457093 H\n0.154261 0.573596 0.957093 H\n0.426404 0.845739 0.542907 H\n0.926404 0.654261 0.207093 H\n0.073596 0.345739 0.707093 H\n0.654261 0.926404 0.792907 H\n0.345739 0.073596 0.292907 H\n0.573596 0.154261 0.042907 H\n0.075067 0.741891 0.405678 H\n0.924933 0.258109 0.905678 H\n0.741891 0.075067 0.594322 H\n0.241891 0.424933 0.155678 H\n0.758109 0.575067 0.655678 H\n0.424933 0.241891 0.844322 H\n0.575067 0.758109 0.344322 H\n0.258109 0.924933 0.094322 H\n0.142917 0.910497 0.459865 H\n0.857083 0.089503 0.959865 H\n0.910497 0.142917 0.540135 H\n0.410497 0.357083 0.209865 H\n0.589503 0.642917 0.709865 H\n0.357083 0.410497 0.790135 H\n0.642917 0.589503 0.290135 H\n0.534448 0.378131 0.060349 H\n0.712706 0.712706 0.000000 Se\n0.787294 0.212706 0.250000 Se\n0.212706 0.787294 0.750000 Se\n0.287294 0.287294 0.500000 Se\n0.326487 0.050439 0.492244 O\n0.673513 0.949561 0.992244 O\n0.050439 0.326487 0.507756 O\n0.550439 0.173513 0.242244 O\n0.449561 0.826487 0.742244 O\n0.173513 0.550439 0.757756 O\n0.826487 0.449561 0.257756 O\n0.949561 0.673513 0.007756 O\n0.375579 0.395026 0.427868 O\n0.624421 0.604974 0.927868 O\n0.395026 0.375579 0.572132 O\n0.895026 0.124421 0.177868 O\n0.104974 0.875579 0.677868 O\n0.124421 0.895026 0.822132 O\n0.875579 0.104974 0.322132 O\n0.604974 0.624421 0.072132 O\n0.634719 0.919381 0.411418 O\n0.365281 0.080619 0.911418 O\n0.919381 0.634719 0.588582 O\n0.419381 0.865281 0.161418 O\n0.580619 0.134719 0.661418 O\n0.865281 0.419381 0.838582 O\n0.134719 0.580619 0.338582 O\n0.080619 0.365281 0.088582 O\n0.183526 0.958932 0.051478 O\n0.248874 0.475913 0.943373 O\n0.524087 0.751126 0.556627 O\n0.024087 0.748874 0.193373 O\n0.975913 0.251126 0.693373 O\n0.748874 0.024087 0.806627 O\n0.251126 0.975913 0.306627 O\n0.475913 0.248874 0.056627 O\n0.041068 0.816474 0.448522 O\n0.958932 0.183526 0.948522 O\n0.816474 0.041068 0.551478 O\n0.316474 0.458932 0.198522 O\n0.683526 0.541068 0.698522 O\n0.458932 0.316474 0.801478 O\n0.541068 0.683526 0.301478 O\n0.751126 0.524087 0.443373 O\n",
"nsites": 96,
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"elements": [
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"H",
"Se",
"O"
],
"chemical_system": "H-O-Se-Zn",
"density": 2.2761617895144424,
"density_atomic": 0.1039558202267403,
"volume": 923.4692178909494,
"volume_molar": 5.792980851735841,
"formula_full": "Zn4 H48 Se4 O40",
"formula_reduced": "ZnH12SeO10",
"formula_anonymous": "ABC10D12",
"energy": -504.47282124,
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"updated_at": "2021-11-28T01:37:02.246000Z",
"spacegroup": 92
},
{
"id": "mp-976751",
"created_at": "2022-09-04T14:45:20.346812Z",
"structure_string": "Nd6 Zr2\n1.0\n3.573241 -6.189035 0.000000\n3.573241 6.189035 0.000000\n0.000000 0.000000 5.764786\nNd Zr\n6 2\ndirect\n0.171583 0.343165 0.250000 Nd\n0.656835 0.828417 0.250000 Nd\n0.171583 0.828417 0.250000 Nd\n0.828417 0.656835 0.750000 Nd\n0.343165 0.171583 0.750000 Nd\n0.828417 0.171583 0.750000 Nd\n0.333333 0.666667 0.750000 Zr\n0.666667 0.333333 0.250000 Zr\n",
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"density": 6.824494763381113,
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"volume": 254.97548876834938,
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"spacegroup": 194
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{
"id": "mp-1020361",
"created_at": "2022-09-04T14:45:20.350405Z",
"structure_string": "Mg16 Si16 O48\n1.0\n8.900028 0.000000 0.000000\n0.000000 5.352521 0.000000\n0.000000 0.391710 18.637296\nMg Si O\n16 16 48\ndirect\n0.399947 0.250000 0.000000 Mg\n0.600053 0.750000 0.000000 Mg\n0.242624 0.750000 0.000000 Mg\n0.757376 0.250000 0.000000 Mg\n0.900893 0.277399 0.249540 Mg\n0.900893 0.222601 0.750460 Mg\n0.099107 0.722601 0.750460 Mg\n0.099107 0.777399 0.249540 Mg\n0.258033 0.276698 0.252147 Mg\n0.258033 0.223302 0.747853 Mg\n0.741967 0.723302 0.747853 Mg\n0.741967 0.776698 0.252147 Mg\n0.596618 0.750000 0.500000 Mg\n0.403382 0.250000 0.500000 Mg\n0.238972 0.750000 0.500000 Mg\n0.761028 0.250000 0.500000 Mg\n0.911099 0.549229 0.895851 Si\n0.911099 0.950771 0.104149 Si\n0.088901 0.450771 0.104149 Si\n0.088901 0.049229 0.895851 Si\n0.410664 0.591233 0.852215 Si\n0.410664 0.908767 0.147785 Si\n0.589336 0.408767 0.147785 Si\n0.589336 0.091233 0.852215 Si\n0.909437 0.579139 0.397166 Si\n0.909437 0.920861 0.602834 Si\n0.090563 0.420861 0.602834 Si\n0.090563 0.079139 0.397166 Si\n0.589820 0.081535 0.352884 Si\n0.589820 0.418465 0.647116 Si\n0.410180 0.918465 0.647116 Si\n0.410180 0.581535 0.352884 Si\n0.908182 0.553588 0.808216 O\n0.908182 0.946412 0.191784 O\n0.091818 0.446412 0.191784 O\n0.091818 0.053588 0.808216 O\n0.756781 0.571391 0.939728 O\n0.756781 0.928609 0.060272 O\n0.243219 0.428609 0.060272 O\n0.243219 0.071391 0.939728 O\n0.034517 0.761068 0.922994 O\n0.034517 0.738932 0.077006 O\n0.965483 0.238932 0.077006 O\n0.965483 0.261068 0.922994 O\n0.407508 0.582791 0.940112 O\n0.407508 0.917209 0.059888 O\n0.592492 0.417209 0.059888 O\n0.592492 0.082791 0.940112 O\n0.257437 0.527794 0.809771 O\n0.257437 0.972206 0.190229 O\n0.742563 0.472206 0.190229 O\n0.742563 0.027794 0.809771 O\n0.530704 0.372677 0.824927 O\n0.530704 0.127323 0.175073 O\n0.469296 0.627323 0.175073 O\n0.469296 0.872677 0.824927 O\n0.907844 0.598512 0.309851 O\n0.907844 0.901488 0.690149 O\n0.092156 0.401488 0.690149 O\n0.092156 0.098512 0.309851 O\n0.751654 0.574694 0.439222 O\n0.751654 0.925306 0.560778 O\n0.248346 0.425306 0.560778 O\n0.248346 0.074694 0.439222 O\n0.977476 0.302508 0.425980 O\n0.977476 0.197492 0.574020 O\n0.022524 0.697492 0.574020 O\n0.022524 0.802508 0.425980 O\n0.591088 0.085065 0.440421 O\n0.591088 0.414935 0.559579 O\n0.408912 0.914935 0.559579 O\n0.408912 0.585065 0.440421 O\n0.748965 0.092611 0.312395 O\n0.748965 0.407389 0.687605 O\n0.251035 0.907389 0.687605 O\n0.251035 0.592611 0.312395 O\n0.528277 0.803717 0.323400 O\n0.528277 0.696283 0.676600 O\n0.471723 0.196283 0.676600 O\n0.471723 0.303717 0.323400 O\n",
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"elements": [
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],
"chemical_system": "Mg-O-Si",
"density": 3.004147518035803,
"density_atomic": 0.0901067511765181,
"volume": 887.8358053691328,
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"formula_full": "Mg16 Si16 O48",
"formula_reduced": "MgSiO3",
"formula_anonymous": "ABC3",
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{
"id": "mp-636978",
"created_at": "2022-09-04T14:45:20.385560Z",
"structure_string": "K4 Cu4 Cl12\n1.0\n14.372141 0.000000 0.000000\n0.000000 4.757822 0.000000\n0.000000 0.129934 9.830125\nK Cu Cl\n4 4 12\ndirect\n0.150421 0.757214 0.536710 K\n0.650421 0.242786 0.963290 K\n0.849579 0.242786 0.463290 K\n0.349579 0.757214 0.036710 K\n0.540240 0.358493 0.351379 Cu\n0.959760 0.358493 0.851379 Cu\n0.040240 0.641507 0.148621 Cu\n0.459760 0.641507 0.648621 Cu\n0.902931 0.472436 0.061240 Cl\n0.402931 0.527564 0.438760 Cl\n0.680259 0.220590 0.277565 Cl\n0.469593 0.258655 0.151697 Cl\n0.530407 0.741345 0.848303 Cl\n0.819741 0.220590 0.777565 Cl\n0.097069 0.527564 0.938760 Cl\n0.030407 0.258655 0.651697 Cl\n0.180259 0.779410 0.222435 Cl\n0.597069 0.472436 0.561240 Cl\n0.319741 0.779410 0.722435 Cl\n0.969593 0.741345 0.348303 Cl\n",
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"formula_full": "K4 Cu4 Cl12",
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"spacegroup": 14
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{
"id": "mp-1110691",
"created_at": "2022-09-04T14:45:20.717995Z",
"structure_string": "Rb3 Tm1 Cl6\n1.0\n0.000000 5.710093 5.710093\n5.710093 0.000000 5.710093\n5.710093 5.710093 0.000000\nRb Tm Cl\n3 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Rb\n0.000000 0.000000 0.000000 Tm\n0.772452 0.227548 0.227548 Cl\n0.227548 0.227548 0.772452 Cl\n0.227548 0.772452 0.772452 Cl\n0.227548 0.772452 0.227548 Cl\n0.772452 0.227548 0.772452 Cl\n0.772452 0.772452 0.227548 Cl\n",
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{
"id": "mp-1026576",
"created_at": "2022-09-04T14:45:20.339303Z",
"structure_string": "Ba1 Mg14 C1\n1.0\n6.749151 0.369142 0.000000\n-3.054890 5.291224 0.000000\n0.000000 0.000000 10.324162\nBa Mg C\n1 14 1\ndirect\n0.116399 0.308199 0.125000 Ba\n0.165611 0.332805 0.625000 Mg\n0.146298 0.823149 0.625000 Mg\n0.592378 0.277797 0.125000 Mg\n0.656604 0.333259 0.625000 Mg\n0.592378 0.814580 0.125000 Mg\n0.656604 0.823344 0.625000 Mg\n0.345961 0.165455 0.383509 Mg\n0.345961 0.165455 0.866491 Mg\n0.345961 0.680507 0.383509 Mg\n0.345961 0.680507 0.866491 Mg\n0.824577 0.162289 0.395338 Mg\n0.824577 0.162289 0.854662 Mg\n0.869954 0.684977 0.332598 Mg\n0.869954 0.684977 0.917402 Mg\n0.300820 0.900410 0.125000 C\n",
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{
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"structure_string": "Sr1 Mg3\n1.0\n0.000000 3.847516 3.847516\n3.847516 0.000000 3.847516\n3.847516 3.847516 0.000000\nSr Mg\n1 3\ndirect\n0.000000 0.000000 0.000000 Sr\n0.500000 0.500000 0.500000 Mg\n0.250000 0.250000 0.250000 Mg\n0.750000 0.750000 0.750000 Mg\n",
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{
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"structure_string": "Cr4 O8\n1.0\n4.990186 -2.943808 0.000000\n4.990186 2.943808 0.000000\n3.253576 0.000000 4.793975\nCr O\n4 8\ndirect\n0.244986 0.244986 0.244986 Cr\n0.630971 0.105388 0.630971 Cr\n0.630971 0.630971 0.105388 Cr\n0.105388 0.630971 0.630971 Cr\n0.865045 0.365869 0.365869 O\n0.365869 0.365869 0.865045 O\n0.365869 0.865045 0.365869 O\n0.378771 0.378771 0.378771 O\n0.864997 0.864997 0.864997 O\n0.875563 0.418559 0.875563 O\n0.875563 0.875563 0.418559 O\n0.418559 0.875563 0.875563 O\n",
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"formula_full": "Cr4 O8",
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{
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{
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{
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{
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"structure_string": "V2 H10 Se4 N2 O14\n1.0\n10.671052 0.000000 0.000000\n0.000000 4.056039 0.000000\n0.000000 1.198153 7.974611\nV H Se N O\n2 10 4 2 14\ndirect\n0.750000 0.432358 0.545626 V\n0.250000 0.567642 0.454374 V\n0.000000 0.500000 0.000000 H\n0.500000 0.500000 0.000000 H\n0.170588 0.978156 0.988987 H\n0.670588 0.021844 0.011013 H\n0.829412 0.021844 0.011013 H\n0.329412 0.978156 0.988987 H\n0.250000 0.312274 0.897734 H\n0.750000 0.687726 0.102266 H\n0.250000 0.226556 0.108078 H\n0.750000 0.773444 0.891922 H\n0.009782 0.701744 0.689964 Se\n0.509782 0.298256 0.310036 Se\n0.990218 0.298256 0.310036 Se\n0.490218 0.701744 0.689964 Se\n0.250000 0.123613 0.997779 N\n0.750000 0.876387 0.002221 N\n0.116952 0.418264 0.629639 O\n0.616952 0.581736 0.370361 O\n0.883048 0.581736 0.370361 O\n0.383048 0.418264 0.629639 O\n0.875833 0.456948 0.729383 O\n0.375833 0.543052 0.270617 O\n0.124167 0.543052 0.270617 O\n0.624167 0.456948 0.729383 O\n0.054598 0.700150 0.897735 O\n0.554598 0.299850 0.102265 O\n0.945402 0.299850 0.102265 O\n0.445402 0.700150 0.897735 O\n0.750000 0.021080 0.538579 O\n0.250000 0.978920 0.461421 O\n",
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}
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}