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{
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{
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{
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{
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"structure_string": "Sr1 La1 Co2 O6\n1.0\n0.000000 3.815404 3.815404\n3.815404 0.000000 3.815404\n3.815404 3.815404 0.000000\nSr La Co O\n1 1 2 6\ndirect\n0.000000 0.000000 0.000000 Sr\n0.500000 0.500000 0.500000 La\n0.250000 0.250000 0.250000 Co\n0.750000 0.750000 0.750000 Co\n0.000000 0.000000 0.500000 O\n0.500000 0.500000 0.000000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.000000 O\n",
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{
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{
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"structure_string": "Na10 Mn4 P4 C4 O28\n1.0\n8.462468 0.000000 0.000000\n-1.941054 8.255508 0.000000\n-0.098029 -0.129203 9.012318\nNa Mn P C O\n10 4 4 4 28\ndirect\n0.758696 0.008741 0.920332 Na\n0.613037 0.610857 0.766150 Na\n0.885478 0.387263 0.761566 Na\n0.365349 0.855362 0.747118 Na\n0.129578 0.137437 0.744107 Na\n0.870422 0.862563 0.255893 Na\n0.634651 0.144638 0.252882 Na\n0.386963 0.389143 0.233850 Na\n0.114522 0.612737 0.238434 Na\n0.241304 0.991259 0.079668 Na\n0.515922 0.264932 0.643627 Mn\n0.014013 0.765329 0.642433 Mn\n0.484078 0.735068 0.356373 Mn\n0.985987 0.234671 0.357567 Mn\n0.724055 0.975180 0.581153 P\n0.227194 0.476383 0.576915 P\n0.772806 0.523617 0.423085 P\n0.275945 0.024820 0.418847 P\n0.994550 0.747645 0.933053 C\n0.483250 0.230605 0.932064 C\n0.516750 0.769395 0.067936 C\n0.005450 0.252355 0.066947 C\n0.520157 0.776464 0.926396 O\n0.000911 0.244495 0.924933 O\n0.591660 0.339390 0.861382 O\n0.101812 0.854413 0.859363 O\n0.889724 0.643787 0.855240 O\n0.380706 0.127562 0.849851 O\n0.854631 0.921575 0.677332 O\n0.363700 0.421698 0.666388 O\n0.668693 0.107685 0.676196 O\n0.174275 0.610784 0.666905 O\n0.574032 0.826905 0.556901 O\n0.714279 0.463583 0.579342 O\n0.210657 0.961673 0.570755 O\n0.079463 0.327411 0.559195 O\n0.920537 0.672589 0.440805 O\n0.789343 0.038327 0.429245 O\n0.285721 0.536417 0.420658 O\n0.425968 0.173095 0.443099 O\n0.825725 0.389216 0.333095 O\n0.636300 0.578302 0.333612 O\n0.331307 0.892315 0.323804 O\n0.145369 0.078425 0.322668 O\n0.619294 0.872438 0.150149 O\n0.110276 0.356213 0.144760 O\n0.898188 0.145587 0.140637 O\n0.408340 0.660610 0.138618 O\n0.999089 0.755505 0.075067 O\n0.479843 0.223536 0.073604 O\n",
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"structure_string": "Na4 Al12 Si12 H8 O48\n1.0\n8.964810 0.000000 0.000000\n0.000000 5.168549 0.000000\n0.000000 1.429811 19.316857\nNa Al Si H O\n4 12 12 8 48\ndirect\n0.583526 0.500000 0.750000 Na\n0.416474 0.500000 0.250000 Na\n0.110486 0.000000 0.750000 Na\n0.889514 0.000000 0.250000 Na\n0.085785 0.751142 0.501309 Al\n0.259570 0.547372 0.642599 Al\n0.085785 0.248858 0.998691 Al\n0.259570 0.452628 0.857401 Al\n0.914215 0.248858 0.498691 Al\n0.740430 0.452628 0.357401 Al\n0.914215 0.751142 0.001309 Al\n0.740430 0.547372 0.142599 Al\n0.584418 0.253030 0.499170 Al\n0.584418 0.746970 0.000830 Al\n0.415582 0.746970 0.500830 Al\n0.415582 0.253030 0.999170 Al\n0.928563 0.553586 0.642061 Si\n0.928563 0.446414 0.857939 Si\n0.071437 0.446414 0.357939 Si\n0.071437 0.553586 0.142061 Si\n0.429494 0.030393 0.642610 Si\n0.755839 0.062949 0.641091 Si\n0.429494 0.969607 0.857390 Si\n0.755839 0.937051 0.858909 Si\n0.570506 0.969607 0.357390 Si\n0.244161 0.937051 0.358909 Si\n0.570506 0.030393 0.142610 Si\n0.244161 0.062949 0.141091 Si\n0.660000 0.646069 0.555859 H\n0.660000 0.353931 0.944141 H\n0.340000 0.353931 0.444141 H\n0.340000 0.646069 0.055859 H\n0.147594 0.132717 0.570210 H\n0.147594 0.867283 0.929790 H\n0.852406 0.867283 0.429790 H\n0.852406 0.132717 0.070210 H\n0.941904 0.543886 0.557458 O\n0.250522 0.623359 0.552733 O\n0.567473 0.552218 0.550770 O\n0.084366 0.628459 0.677328 O\n0.797850 0.758879 0.665056 O\n0.874593 0.261381 0.674810 O\n0.941904 0.456114 0.942542 O\n0.250522 0.376641 0.947267 O\n0.567473 0.447782 0.949230 O\n0.084366 0.371541 0.822672 O\n0.797850 0.241121 0.834944 O\n0.874593 0.738619 0.825190 O\n0.058096 0.456114 0.442542 O\n0.749478 0.376641 0.447267 O\n0.432527 0.447782 0.449230 O\n0.915634 0.371541 0.322672 O\n0.202150 0.241121 0.334944 O\n0.125407 0.738619 0.325190 O\n0.058096 0.543886 0.057458 O\n0.749478 0.623359 0.052733 O\n0.432527 0.552218 0.050770 O\n0.915634 0.628459 0.177328 O\n0.202150 0.758879 0.165056 O\n0.125407 0.261381 0.174810 O\n0.447640 0.040234 0.557397 O\n0.751431 0.110582 0.557093 O\n0.060167 0.051919 0.551392 O\n0.591947 0.126527 0.674216 O\n0.294351 0.217480 0.665001 O\n0.398949 0.738310 0.677327 O\n0.447640 0.959766 0.942603 O\n0.751431 0.889418 0.942907 O\n0.060167 0.948081 0.948608 O\n0.591947 0.873473 0.825784 O\n0.294351 0.782520 0.834999 O\n0.398949 0.261690 0.822673 O\n0.552360 0.959766 0.442603 O\n0.248569 0.889418 0.442907 O\n0.939833 0.948081 0.448608 O\n0.408053 0.873473 0.325784 O\n0.705649 0.782520 0.334999 O\n0.601051 0.261690 0.322673 O\n0.552360 0.040234 0.057397 O\n0.248569 0.110582 0.057093 O\n0.939833 0.051919 0.051392 O\n0.408053 0.126527 0.174216 O\n0.705649 0.217480 0.165001 O\n0.601051 0.738310 0.177327 O\n",
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"elements": [
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],
"chemical_system": "Al-H-Na-O-Si",
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"density_atomic": 0.09384974431648783,
"volume": 895.0477234837027,
"volume_molar": 6.416789735400495,
"formula_full": "Na4 Al12 Si12 H8 O48",
"formula_reduced": "NaAl3Si3(HO6)2",
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"energy_uncorrected": -597.75151284,
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"updated_at": "2021-11-28T01:35:04.173000Z",
"spacegroup": 13
},
{
"id": "mp-976598",
"created_at": "2022-09-04T14:40:36.150839Z",
"structure_string": "Li1 Hf2 Ir1\n1.0\n0.000000 3.272295 3.272295\n3.272295 0.000000 3.272295\n3.272295 3.272295 0.000000\nLi Hf Ir\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Li\n0.250000 0.250000 0.250000 Hf\n0.750000 0.750000 0.750000 Hf\n0.500000 0.500000 0.500000 Ir\n",
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],
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"formula_full": "Li1 Hf2 Ir1",
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"updated_at": "2021-11-28T01:35:02.552000Z",
"spacegroup": 225
},
{
"id": "mp-1246385",
"created_at": "2022-09-04T14:40:22.208484Z",
"structure_string": "K8 Mn4 N8\n1.0\n6.056289 0.000000 0.000000\n0.000000 5.504147 0.000000\n0.000000 0.000000 12.201078\nK Mn N\n8 4 8\ndirect\n0.712334 0.250000 0.032923 K\n0.212334 0.250000 0.467077 K\n0.287666 0.750000 0.967077 K\n0.787666 0.750000 0.532923 K\n0.109825 0.250000 0.824140 K\n0.609825 0.250000 0.675860 K\n0.890175 0.750000 0.175860 K\n0.390175 0.750000 0.324140 K\n0.732196 0.250000 0.321536 Mn\n0.232196 0.250000 0.178464 Mn\n0.267804 0.750000 0.678464 Mn\n0.767804 0.750000 0.821536 Mn\n0.729296 0.250000 0.455296 N\n0.229296 0.250000 0.044704 N\n0.270704 0.750000 0.544704 N\n0.770704 0.750000 0.955296 N\n0.483594 0.250000 0.248927 N\n0.983594 0.250000 0.251073 N\n0.516406 0.750000 0.751073 N\n0.016406 0.750000 0.748927 N\n",
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]
}