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{
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{
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{
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"structure_string": "La8 Cu3 O16\n1.0\n7.107274 0.000000 0.000000\n-2.015918 7.266035 0.000000\n-0.993169 -4.179098 7.243532\nLa Cu O\n8 3 16\ndirect\n0.268808 0.089895 0.323309 La\n0.722689 0.429953 0.672635 La\n0.277311 0.570047 0.327365 La\n0.278324 0.844309 0.810984 La\n0.276796 0.359050 0.813840 La\n0.731192 0.910105 0.676691 La\n0.721676 0.155691 0.189016 La\n0.723204 0.640950 0.186160 La\n0.000000 0.500000 0.500000 Cu\n0.999950 0.749447 0.999898 Cu\n0.000050 0.250553 0.000102 Cu\n0.993354 0.876587 0.248102 O\n0.631222 0.544387 0.410803 O\n0.000076 0.383783 0.244871 O\n0.002895 0.742635 0.501019 O\n0.623222 0.051463 0.399906 O\n0.636154 0.792284 0.907441 O\n0.631817 0.305669 0.897720 O\n0.376778 0.948537 0.600094 O\n0.999924 0.616217 0.755129 O\n0.997105 0.257365 0.498981 O\n0.000000 0.000000 0.000000 O\n0.000000 0.500000 0.000000 O\n0.368778 0.455613 0.589197 O\n0.368183 0.694331 0.102280 O\n0.363846 0.207716 0.092559 O\n0.006646 0.123413 0.751898 O\n",
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{
"id": "mp-1208637",
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"structure_string": "Sr1 La2 Mn3 O9\n1.0\n-2.766763 -4.797630 0.003220\n-2.774413 4.802047 0.001984\n0.006383 0.000875 -6.787810\nSr La Mn O\n1 2 3 9\ndirect\n0.999999 0.999998 0.999998 Sr\n0.666689 0.333351 0.332888 La\n0.333310 0.666647 0.667114 La\n0.666608 0.333287 0.835107 Mn\n0.333390 0.666715 0.164893 Mn\n0.000002 0.000000 0.500007 Mn\n0.830359 0.660747 0.659092 O\n0.169661 0.339291 0.340885 O\n0.830475 0.169478 0.658892 O\n0.169518 0.830548 0.341123 O\n0.338672 0.169327 0.658634 O\n0.661370 0.830698 0.341384 O\n0.500010 0.499976 0.999982 O\n0.999960 0.499975 0.999977 O\n0.499977 0.999960 0.000023 O\n",
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{
"id": "mp-1218907",
"created_at": "2022-09-04T14:47:33.677186Z",
"structure_string": "Sr10 Nb5 N5 O14\n1.0\n6.370911 6.421774 0.000000\n-6.370911 6.421774 0.000000\n0.000000 6.390643 6.479931\nSr Nb N O\n10 5 5 14\ndirect\n0.856529 0.143471 0.000000 Sr\n0.649966 0.941981 0.804721 Sr\n0.454218 0.742704 0.600428 Sr\n0.257296 0.545782 0.399572 Sr\n0.058019 0.350034 0.195279 Sr\n0.545782 0.257296 0.399572 Sr\n0.350034 0.058019 0.195279 Sr\n0.143471 0.856529 0.000000 Sr\n0.941981 0.649966 0.804721 Sr\n0.742704 0.454218 0.600428 Sr\n0.898785 0.898785 0.396908 Nb\n0.697772 0.697772 0.199749 Nb\n0.500000 0.500000 0.000000 Nb\n0.302228 0.302228 0.800251 Nb\n0.101215 0.101215 0.603092 Nb\n0.103190 0.103190 0.109445 N\n0.500000 0.500000 0.500000 N\n0.896810 0.896810 0.890555 N\n0.293360 0.293360 0.297749 N\n0.706640 0.706640 0.702251 N\n0.663606 0.336394 0.000000 O\n0.459586 0.136937 0.800171 O\n0.256469 0.934309 0.593110 O\n0.065691 0.743531 0.406890 O\n0.863063 0.540414 0.199829 O\n0.743531 0.065691 0.406890 O\n0.540414 0.863063 0.199829 O\n0.336394 0.663606 0.000000 O\n0.136937 0.459586 0.800171 O\n0.934309 0.256469 0.593110 O\n0.408546 0.408546 0.889103 O\n0.805234 0.805234 0.293829 O\n0.194766 0.194766 0.706171 O\n0.591454 0.591454 0.110897 O\n",
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"formula_full": "Sr10 Nb5 N5 O14",
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{
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"created_at": "2022-09-04T14:47:33.429570Z",
"structure_string": "Mg8 Si14\n1.0\n3.902216 0.000000 0.000000\n0.000000 6.479840 0.000000\n0.000000 2.587315 15.319531\nMg Si\n8 14\ndirect\n0.000000 0.937864 0.903612 Mg\n0.000000 0.392014 0.503896 Mg\n0.500000 0.285251 0.349090 Mg\n0.500000 0.521879 0.655626 Mg\n0.000000 0.449784 0.844436 Mg\n0.500000 0.730500 0.192334 Mg\n0.500000 0.744109 0.418222 Mg\n0.500000 0.050669 0.580691 Mg\n0.500000 0.205858 0.973069 Si\n0.500000 0.587784 0.975113 Si\n0.000000 0.668285 0.060474 Si\n0.000000 0.402980 0.192921 Si\n0.000000 0.760919 0.555462 Si\n0.000000 0.039855 0.434672 Si\n0.500000 0.156421 0.177008 Si\n0.500000 0.762747 0.809876 Si\n0.000000 0.202152 0.695835 Si\n0.000000 0.049453 0.071327 Si\n0.000000 0.588894 0.317767 Si\n0.500000 0.172358 0.803753 Si\n0.000000 0.821866 0.707555 Si\n0.000000 0.972020 0.280839 Si\n",
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{
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{
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{
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{
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"structure_string": "Er6 Mn6 Ga6\n1.0\n-3.549119 4.086250 6.084981\n3.549119 -4.086250 6.084981\n3.549119 4.086250 -6.084981\nEr Mn Ga\n6 6 6\ndirect\n0.530862 0.260449 0.229587 Er\n0.469138 0.698725 0.729587 Er\n0.251130 0.837252 0.086123 Er\n0.748870 0.834993 0.586123 Er\n0.948514 0.649718 0.201204 Er\n0.051486 0.252691 0.701204 Er\n0.500000 0.487441 0.987441 Mn\n0.000000 0.487441 0.487441 Mn\n0.900411 0.016538 0.150704 Mn\n0.099589 0.250293 0.116126 Mn\n0.634167 0.250293 0.650704 Mn\n0.365833 0.016538 0.616126 Mn\n0.730589 0.230080 0.999491 Ga\n0.269411 0.268902 0.499491 Ga\n0.672163 0.922177 0.259110 Ga\n0.327837 0.586947 0.250014 Ga\n0.836933 0.586947 0.759110 Ga\n0.163067 0.922177 0.750014 Ga\n",
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"updated_at": "2021-11-28T01:38:10.513000Z",
"spacegroup": 46
},
{
"id": "mp-685526",
"created_at": "2022-09-04T14:47:34.007019Z",
"structure_string": "Ca28 Yb15 S48\n1.0\n-8.035231 0.000000 0.000000\n-4.007419 -6.968962 0.000000\n-0.049049 -0.046195 39.462675\nYb Ca S\n15 28 48\ndirect\n0.495003 0.005287 0.125098 Yb\n0.166950 0.666229 0.291637 Yb\n0.833660 0.833591 0.208182 Yb\n0.001810 0.001806 0.122624 Yb\n0.500076 0.500084 0.374885 Yb\n0.833429 0.333126 0.458355 Yb\n0.666655 0.666657 0.291650 Yb\n0.500053 0.999904 0.625024 Yb\n0.166429 0.166444 0.541715 Yb\n0.333328 0.333330 0.458286 Yb\n0.832410 0.832718 0.708363 Yb\n0.000008 0.999978 0.625000 Yb\n0.499747 0.499740 0.875114 Yb\n0.666672 0.666682 0.792966 Yb\n0.331732 0.331757 0.959668 Yb\n0.667013 0.667280 0.041700 Ca\n0.665543 0.166888 0.041751 Ca\n0.006094 0.494272 0.125030 Ca\n0.166986 0.665656 0.041873 Ca\n0.497912 0.497965 0.127604 Ca\n0.332684 0.834411 0.208190 Ca\n0.666285 0.166915 0.291664 Ca\n0.166871 0.166853 0.291678 Ca\n0.834443 0.332667 0.208189 Ca\n0.999850 0.500095 0.374917 Ca\n0.333121 0.833436 0.458351 Ca\n0.500096 0.999843 0.374922 Ca\n0.833418 0.833427 0.458350 Ca\n0.667103 0.166440 0.541693 Ca\n0.999895 0.500081 0.625039 Ca\n0.168850 0.662339 0.790281 Ca\n0.500022 0.500078 0.625037 Ca\n0.166436 0.667101 0.541692 Ca\n0.334868 0.832637 0.708371 Ca\n0.662304 0.168882 0.790286 Ca\n0.000120 0.000135 0.875046 Ca\n0.837353 0.331790 0.959729 Ca\n0.832526 0.334808 0.708251 Ca\n0.168927 0.168965 0.790195 Ca\n0.000653 0.499585 0.875072 Ca\n0.331797 0.837320 0.959706 Ca\n0.499592 0.000650 0.875072 Ca\n0.833536 0.833512 0.957234 Ca\n0.994905 0.994623 0.999075 S\n0.667781 0.669579 0.166833 S\n0.339530 0.337312 0.084532 S\n0.333306 0.334899 0.333371 S\n0.831366 0.833439 0.083663 S\n0.156922 0.681269 0.165621 S\n0.341531 0.821717 0.084837 S\n0.999980 0.998529 0.250061 S\n0.000001 0.001582 0.500008 S\n0.680471 0.156244 0.165446 S\n0.820846 0.340649 0.084595 S\n0.162066 0.160223 0.165313 S\n0.503407 0.505681 0.251442 S\n0.827339 0.343145 0.332364 S\n0.990480 0.507186 0.251260 S\n0.666662 0.665155 0.416652 S\n0.666571 0.668491 0.666474 S\n0.342271 0.826682 0.332184 S\n0.506544 0.989592 0.251098 S\n0.830266 0.827980 0.331987 S\n0.169842 0.172159 0.418086 S\n0.493728 0.010205 0.498964 S\n0.333313 0.331898 0.583265 S\n0.657389 0.173573 0.417876 S\n0.333830 0.333864 0.833535 S\n0.009315 0.493070 0.498792 S\n0.172898 0.656510 0.417700 S\n0.496755 0.494470 0.498576 S\n0.836442 0.838705 0.584668 S\n0.160293 0.677130 0.665522 S\n0.324288 0.840089 0.584463 S\n0.999344 0.999681 0.749797 S\n0.676070 0.159603 0.665279 S\n0.839435 0.323440 0.584289 S\n0.163508 0.160966 0.665081 S\n0.505981 0.505738 0.751106 S\n0.832869 0.332708 0.833620 S\n0.987720 0.507029 0.750903 S\n0.665162 0.665116 0.916408 S\n0.332680 0.832869 0.833620 S\n0.507067 0.987859 0.750971 S\n0.833979 0.833941 0.833519 S\n0.167349 0.167395 0.916892 S\n0.510393 0.995887 0.998895 S\n0.664139 0.170553 0.916566 S\n0.995969 0.510542 0.998972 S\n0.499599 0.499939 0.999869 S\n0.170535 0.664120 0.916560 S\n",
"nsites": 91,
"nelements": 3,
"elements": [
"Yb",
"Ca",
"S"
],
"chemical_system": "Ca-S-Yb",
"density": 3.9502643537354456,
"density_atomic": 0.041180195923151544,
"volume": 2209.800074040923,
"volume_molar": 14.623875931135013,
"formula_full": "Ca28 Yb15 S48",
"formula_reduced": "Ca28(Yb5S16)3",
"formula_anonymous": "A15B28C48",
"energy": -474.96960256,
"energy_per_atom": -5.219446181978022,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -450.82560256,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.7110214,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:13.686000Z",
"spacegroup": 1
}
]
}