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{
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"results": [
{
"id": "mp-778633",
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"structure_string": "Li6 Mn6 F18\n1.0\n-7.130119 0.000000 0.000000\n-0.005462 -7.274537 0.000000\n1.811065 0.713046 7.725274\nLi Mn F\n6 6 18\ndirect\n0.262793 0.451766 0.083222 Li\n0.588431 0.237883 0.324902 Li\n0.073715 0.245458 0.330241 Li\n0.926285 0.754542 0.669759 Li\n0.411569 0.762117 0.675098 Li\n0.737207 0.548234 0.916778 Li\n0.762094 0.041324 0.041201 Mn\n0.237906 0.958676 0.958799 Mn\n0.564060 0.737807 0.267366 Mn\n0.077913 0.748801 0.289081 Mn\n0.922087 0.251199 0.710919 Mn\n0.435940 0.262193 0.732634 Mn\n0.777100 0.749600 0.088651 F\n0.266489 0.708355 0.077880 F\n0.499263 0.007738 0.171045 F\n0.512685 0.455413 0.226482 F\n0.821764 0.188420 0.284444 F\n0.098341 0.466985 0.238988 F\n0.090245 0.009975 0.177619 F\n0.848621 0.763599 0.428489 F\n0.371815 0.781340 0.435643 F\n0.628185 0.218660 0.564357 F\n0.151379 0.236401 0.571511 F\n0.909755 0.990025 0.822381 F\n0.901659 0.533015 0.761012 F\n0.178236 0.811580 0.715556 F\n0.487315 0.544587 0.773518 F\n0.500737 0.992262 0.828955 F\n0.733511 0.291645 0.922120 F\n0.222900 0.250400 0.911349 F\n",
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},
{
"id": "mp-18255",
"created_at": "2022-09-04T14:48:24.753142Z",
"structure_string": "Rb2 Sm2 P8 O24\n1.0\n6.516641 4.014944 0.000000\n-6.516641 4.014944 0.000000\n0.000000 3.915004 10.006084\nRb Sm P O\n2 2 8 24\ndirect\n0.807395 0.192605 0.750000 Rb\n0.192605 0.807395 0.250000 Rb\n0.122667 0.877333 0.750000 Sm\n0.877333 0.122667 0.250000 Sm\n0.304700 0.250813 0.949814 P\n0.749187 0.695300 0.550186 P\n0.695300 0.749187 0.050186 P\n0.250813 0.304700 0.449814 P\n0.380421 0.707183 0.512139 P\n0.292817 0.619579 0.987861 P\n0.619579 0.292817 0.487861 P\n0.707183 0.380421 0.012139 P\n0.308850 0.795435 0.886349 O\n0.204565 0.691150 0.613651 O\n0.691150 0.204565 0.113651 O\n0.795435 0.308850 0.386349 O\n0.484118 0.100050 0.604962 O\n0.899950 0.515882 0.895038 O\n0.515882 0.899950 0.395038 O\n0.100050 0.484118 0.104962 O\n0.139036 0.159278 0.590491 O\n0.840722 0.860964 0.909509 O\n0.860964 0.840722 0.409509 O\n0.159278 0.139036 0.090491 O\n0.275033 0.525847 0.447240 O\n0.474153 0.724967 0.052760 O\n0.724967 0.474153 0.552760 O\n0.525847 0.275033 0.947240 O\n0.640988 0.510540 0.091485 O\n0.489460 0.359012 0.408515 O\n0.359012 0.489460 0.908515 O\n0.510540 0.640988 0.591485 O\n0.169265 0.253758 0.338440 O\n0.746242 0.830735 0.161560 O\n0.830735 0.746242 0.661560 O\n0.253758 0.169265 0.838440 O\n",
"nsites": 36,
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"elements": [
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"P",
"O"
],
"chemical_system": "O-P-Rb-Sm",
"density": 3.4994272244609173,
"density_atomic": 0.06875512437568654,
"volume": 523.5973365896559,
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"formula_full": "Rb2 Sm2 P8 O24",
"formula_reduced": "RbSm(PO3)4",
"formula_anonymous": "ABC4D12",
"energy": -278.51755208,
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"spacegroup": 15
},
{
"id": "mp-1333995",
"created_at": "2022-09-04T14:48:25.001285Z",
"structure_string": "Fe12 Ni18 S40\n1.0\n6.579225 0.000000 0.000000\n-3.274119 5.818459 0.000000\n-0.098596 -3.502974 27.003885\nFe Ni S\n12 18 40\ndirect\n0.350684 0.426861 0.227025 Fe\n0.590693 0.299845 0.100405 Fe\n0.110107 0.299723 0.100095 Fe\n0.798763 0.898782 0.300382 Fe\n0.893936 0.687113 0.404421 Fe\n0.995919 0.500464 0.499438 Fe\n0.504662 0.500150 0.499655 Fe\n0.105262 0.309847 0.596605 Fe\n0.201460 0.100032 0.699786 Fe\n0.293590 0.888868 0.803937 Fe\n0.384041 0.703910 0.896871 Fe\n0.919836 0.704156 0.897403 Fe\n0.150132 0.826232 0.025088 Ni\n0.698816 0.098333 0.200549 Ni\n0.548144 0.021893 0.424112 Ni\n0.601941 0.802960 0.100856 Ni\n0.048625 0.768599 0.175164 Ni\n0.297221 0.897178 0.300454 Ni\n0.752405 0.631756 0.625803 Ni\n0.800514 0.400806 0.300635 Ni\n0.247610 0.367368 0.374671 Ni\n0.945710 0.219411 0.823212 Ni\n0.001325 0.002093 0.500245 Ni\n0.450759 0.973752 0.575606 Ni\n0.699715 0.100050 0.699737 Ni\n0.199764 0.599329 0.699838 Ni\n0.648487 0.569816 0.773911 Ni\n0.501316 0.502545 0.999010 Ni\n0.403782 0.210213 0.899843 Ni\n0.846354 0.168253 0.974895 Ni\n0.309147 0.636605 0.052536 S\n0.401176 0.449660 0.148599 S\n0.775156 0.636477 0.052453 S\n0.309885 0.170537 0.051216 S\n0.890550 0.426627 0.147441 S\n0.505238 0.243414 0.251518 S\n0.421472 0.965042 0.148045 S\n0.800778 0.156657 0.055738 S\n0.604467 0.048628 0.344317 S\n0.985916 0.236853 0.252466 S\n0.896815 0.965554 0.148351 S\n0.510203 0.761720 0.252246 S\n0.079386 0.018244 0.350047 S\n0.708357 0.837472 0.451834 S\n0.626070 0.566520 0.349867 S\n0.993548 0.748222 0.255588 S\n0.178136 0.838514 0.452019 S\n0.803050 0.650992 0.545539 S\n0.086640 0.559197 0.350598 S\n0.701718 0.356623 0.452058 S\n0.295674 0.637532 0.547059 S\n0.912434 0.439156 0.650215 S\n0.822224 0.164063 0.548138 S\n0.199253 0.353705 0.454974 S\n0.005240 0.247850 0.743902 S\n0.375029 0.433306 0.650647 S\n0.294513 0.164231 0.548503 S\n0.919084 0.979598 0.650304 S\n0.112037 0.042235 0.851206 S\n0.482042 0.222090 0.749362 S\n0.025613 0.766579 0.748944 S\n0.205631 0.857996 0.944883 S\n0.394359 0.949468 0.655124 S\n0.576820 0.043215 0.851510 S\n0.100048 0.554164 0.849569 S\n0.487480 0.760790 0.749417 S\n0.690369 0.828270 0.944918 S\n0.220972 0.370078 0.947322 S\n0.602257 0.562052 0.854546 S\n0.699643 0.369722 0.947327 S\n",
"nsites": 70,
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"elements": [
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"S"
],
"chemical_system": "Fe-Ni-S",
"density": 4.833861948589119,
"density_atomic": 0.06771565332322528,
"volume": 1033.734396179727,
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"formula_full": "Fe12 Ni18 S40",
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"energy": -403.24826015,
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"updated_at": "2021-11-28T01:39:31.212000Z",
"spacegroup": 1
},
{
"id": "mp-559833",
"created_at": "2022-09-04T14:48:25.027919Z",
"structure_string": "Na16 Y8 C8 O24 F24\n1.0\n6.540490 0.000000 0.000000\n0.000000 10.793002 0.000000\n0.000000 0.000000 14.250976\nNa Y C O F\n16 8 8 24 24\ndirect\n0.052543 0.993304 0.607092 Na\n0.235642 0.278292 0.256104 Na\n0.552543 0.506696 0.392908 Na\n0.052543 0.506696 0.107092 Na\n0.764358 0.778292 0.243896 Na\n0.235642 0.221708 0.756104 Na\n0.264358 0.778292 0.256104 Na\n0.264358 0.721708 0.756104 Na\n0.947457 0.493304 0.892908 Na\n0.447457 0.006696 0.107092 Na\n0.735642 0.278292 0.243896 Na\n0.764358 0.721708 0.743896 Na\n0.552543 0.993304 0.892908 Na\n0.447457 0.493304 0.607092 Na\n0.735642 0.221708 0.743896 Na\n0.947457 0.006696 0.392908 Na\n0.994377 0.316100 0.514207 Y\n0.005623 0.683900 0.485793 Y\n0.994377 0.183900 0.014207 Y\n0.005623 0.816100 0.985793 Y\n0.505623 0.816100 0.514207 Y\n0.505623 0.683900 0.014207 Y\n0.494377 0.316100 0.985793 Y\n0.494377 0.183900 0.485793 Y\n0.996949 0.517561 0.325334 C\n0.503051 0.017561 0.325334 C\n0.003051 0.482439 0.674666 C\n0.996949 0.982439 0.825334 C\n0.503051 0.482439 0.825334 C\n0.496949 0.982439 0.674666 C\n0.496949 0.517561 0.174666 C\n0.003051 0.017561 0.174666 C\n0.431997 0.487450 0.089450 O\n0.998724 0.438536 0.259001 O\n0.931997 0.012550 0.910550 O\n0.001276 0.938536 0.240999 O\n0.551938 0.867644 0.684330 O\n0.051938 0.632356 0.315670 O\n0.051938 0.867644 0.815670 O\n0.948062 0.132356 0.184330 O\n0.068003 0.512550 0.589450 O\n0.431997 0.012550 0.589450 O\n0.501276 0.938536 0.259001 O\n0.001276 0.561464 0.740999 O\n0.551938 0.632356 0.184330 O\n0.448062 0.132356 0.315670 O\n0.568003 0.512550 0.910550 O\n0.498724 0.438536 0.240999 O\n0.568003 0.987450 0.410550 O\n0.501276 0.561464 0.759001 O\n0.998724 0.061464 0.759001 O\n0.448062 0.367644 0.815670 O\n0.931997 0.487450 0.410550 O\n0.068003 0.987450 0.089450 O\n0.948062 0.367644 0.684330 O\n0.498724 0.061464 0.740999 O\n0.849195 0.625832 0.020568 F\n0.708934 0.661656 0.579388 F\n0.150805 0.374168 0.979432 F\n0.349195 0.874168 0.979432 F\n0.197917 0.779321 0.601668 F\n0.802083 0.279321 0.898332 F\n0.197917 0.720679 0.101668 F\n0.302083 0.279321 0.601668 F\n0.791066 0.338344 0.079388 F\n0.697917 0.720679 0.398332 F\n0.291066 0.338344 0.420612 F\n0.208934 0.838344 0.420612 F\n0.802083 0.220679 0.398332 F\n0.849195 0.874168 0.520568 F\n0.650805 0.374168 0.520568 F\n0.302083 0.220679 0.101668 F\n0.150805 0.125832 0.479432 F\n0.291066 0.161656 0.920612 F\n0.697917 0.779321 0.898332 F\n0.208934 0.661656 0.920612 F\n0.349195 0.625832 0.479432 F\n0.791066 0.161656 0.579388 F\n0.708934 0.838344 0.079388 F\n0.650805 0.125832 0.020568 F\n",
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"formula_full": "Na16 Y8 C8 O24 F24",
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{
"id": "mp-1221953",
"created_at": "2022-09-04T14:48:25.078214Z",
"structure_string": "Mg2 Ni2 O4\n1.0\n-2.123625 -2.123625 0.000000\n-2.123625 0.000000 -2.123625\n4.185530 -6.309154 -6.309154\nMg Ni O\n2 2 4\ndirect\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.750000 0.750000 0.750000 Ni\n0.250000 0.250000 0.250000 Ni\n0.625360 0.625360 0.123921 O\n0.125360 0.125360 0.623921 O\n0.874640 0.874640 0.376079 O\n0.374640 0.374640 0.876079 O\n",
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{
"id": "mp-780295",
"created_at": "2022-09-04T14:48:25.113155Z",
"structure_string": "Li4 V2 O4 F2\n1.0\n0.000018 -2.081441 -2.081432\n0.002497 4.194322 -4.194321\n6.365771 0.009557 -2.090894\nLi V O F\n4 2 4 2\ndirect\n0.666671 0.333308 0.666632 Li\n0.666708 0.833375 0.666573 Li\n0.999128 0.488962 0.001542 Li\n0.334147 0.177711 0.331759 Li\n0.337040 0.661901 0.325891 V\n0.996235 0.004757 0.007498 V\n0.504310 0.235283 0.991330 O\n0.828953 0.431388 0.342106 O\n0.499567 0.764380 0.000846 O\n0.833704 0.902302 0.332541 O\n0.164710 0.078725 0.670902 F\n0.168824 0.587910 0.662380 F\n",
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"spacegroup": 12
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{
"id": "mp-1074433",
"created_at": "2022-09-04T14:48:25.594337Z",
"structure_string": "Mg8 Si6\n1.0\n5.412960 0.000000 0.000000\n0.822668 6.374478 0.000000\n0.962862 2.331890 7.643615\nMg Si\n8 6\ndirect\n0.793053 0.246352 0.258095 Mg\n0.572867 0.060133 0.001621 Mg\n0.143093 0.430179 0.456458 Mg\n0.599749 0.443372 0.607968 Mg\n0.663719 0.613068 0.904523 Mg\n0.300177 0.942783 0.394955 Mg\n0.877511 0.004701 0.659517 Mg\n0.077231 0.790413 0.085792 Mg\n0.550471 0.643637 0.238057 Si\n0.267555 0.365111 0.105856 Si\n0.036098 0.238795 0.886936 Si\n0.813752 0.808419 0.405613 Si\n0.193517 0.625963 0.781256 Si\n0.361044 0.037195 0.713254 Si\n",
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{
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{
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{
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}