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{
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{
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{
"id": "mp-1078887",
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{
"id": "mp-1183807",
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"structure_string": "Co6 Ru2\n1.0\n2.555306 -4.425920 0.000000\n2.555306 4.425920 0.000000\n0.000000 0.000000 4.077896\nCo Ru\n6 2\ndirect\n0.163514 0.327028 0.250000 Co\n0.672972 0.836486 0.250000 Co\n0.163514 0.836486 0.250000 Co\n0.836486 0.672972 0.750000 Co\n0.327028 0.163514 0.750000 Co\n0.836486 0.163514 0.750000 Co\n0.333333 0.666667 0.750000 Ru\n0.666667 0.333333 0.250000 Ru\n",
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{
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"created_at": "2022-09-04T14:41:29.574099Z",
"structure_string": "Sr3 La1 Ni2 O8\n1.0\n2.739463 -6.195419 0.000000\n2.739463 6.195419 0.000000\n0.000000 0.000000 5.480053\nSr La Ni O\n3 1 2 8\ndirect\n0.641369 0.358631 0.000000 Sr\n0.361004 0.638996 0.000000 Sr\n0.858163 0.141837 0.500000 Sr\n0.138682 0.861318 0.500000 La\n0.497187 0.502813 0.500000 Ni\n0.998292 0.001708 0.000000 Ni\n0.248218 0.241908 0.254845 O\n0.758092 0.751782 0.745155 O\n0.248218 0.241908 0.745155 O\n0.758092 0.751782 0.254845 O\n0.841426 0.158574 0.000000 O\n0.332806 0.667194 0.500000 O\n0.658465 0.341535 0.500000 O\n0.159987 0.840013 0.000000 O\n",
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"density": 5.776988171142233,
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"volume": 186.01624652000586,
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"formula_full": "Sr3 La1 Ni2 O8",
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{
"id": "mp-770212",
"created_at": "2022-09-04T14:41:29.511976Z",
"structure_string": "Li24 Ti8 S24 O4\n1.0\n9.035879 0.000000 0.000000\n0.000000 11.539660 0.000000\n0.000000 4.294409 10.973440\nLi Ti S O\n24 8 24 4\ndirect\n0.861045 0.998960 0.896062 Li\n0.638955 0.998960 0.396062 Li\n0.978994 0.911036 0.646042 Li\n0.263786 0.804174 0.935531 Li\n0.521006 0.911036 0.146042 Li\n0.236214 0.804174 0.435531 Li\n0.701490 0.724161 0.575676 Li\n0.058660 0.603326 0.856797 Li\n0.672235 0.546090 0.897034 Li\n0.798510 0.724161 0.075676 Li\n0.441340 0.603326 0.356797 Li\n0.827765 0.546090 0.397034 Li\n0.172235 0.453910 0.602966 Li\n0.558660 0.396674 0.643203 Li\n0.201490 0.275839 0.924324 Li\n0.327765 0.453910 0.102966 Li\n0.941340 0.396674 0.143203 Li\n0.298510 0.275839 0.424324 Li\n0.763786 0.195826 0.564469 Li\n0.478994 0.088964 0.853958 Li\n0.736214 0.195826 0.064469 Li\n0.021006 0.088964 0.353958 Li\n0.361045 0.001040 0.603938 Li\n0.138955 0.001040 0.103938 Li\n0.639481 0.828383 0.790163 Ti\n0.860519 0.828383 0.290163 Ti\n0.390956 0.640991 0.732600 Ti\n0.109044 0.640991 0.232600 Ti\n0.890956 0.359009 0.767400 Ti\n0.609044 0.359009 0.267400 Ti\n0.139481 0.171617 0.709837 Ti\n0.360519 0.171617 0.209837 Ti\n0.642433 0.987016 0.609327 S\n0.531086 0.863928 0.949108 S\n0.857567 0.987016 0.109327 S\n0.968914 0.863928 0.449108 S\n0.874644 0.787572 0.851532 S\n0.231068 0.795176 0.721914 S\n0.625356 0.787572 0.351532 S\n0.268932 0.795176 0.221914 S\n0.380267 0.597188 0.561702 S\n0.341041 0.466575 0.888598 S\n0.841041 0.533425 0.611402 S\n0.119733 0.597188 0.061702 S\n0.880267 0.402812 0.938298 S\n0.158959 0.466575 0.388598 S\n0.658959 0.533425 0.111402 S\n0.619733 0.402812 0.438298 S\n0.731068 0.204824 0.778086 S\n0.374644 0.212428 0.648468 S\n0.768932 0.204824 0.278086 S\n0.125356 0.212428 0.148468 S\n0.031086 0.136072 0.550892 S\n0.142433 0.012984 0.890673 S\n0.468914 0.136072 0.050892 S\n0.357567 0.012984 0.390673 S\n0.585672 0.686058 0.754502 O\n0.914328 0.686058 0.254502 O\n0.085672 0.313942 0.745498 O\n0.414328 0.313942 0.245498 O\n",
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{
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"created_at": "2022-09-04T14:41:29.578846Z",
"structure_string": "Mg14 Zr1 Sn1\n1.0\n6.404548 0.054300 0.000000\n-3.155249 5.465051 0.000000\n0.000000 0.000000 10.325617\nMg Zr Sn\n14 1 1\ndirect\n0.166590 0.333294 0.625000 Mg\n0.166400 0.833199 0.625000 Mg\n0.666776 0.331807 0.125000 Mg\n0.666403 0.333388 0.625000 Mg\n0.666776 0.834968 0.125000 Mg\n0.666403 0.833014 0.625000 Mg\n0.333131 0.168634 0.375437 Mg\n0.333131 0.168634 0.874563 Mg\n0.333131 0.664498 0.375437 Mg\n0.333131 0.664498 0.874563 Mg\n0.835536 0.167769 0.374922 Mg\n0.835536 0.167769 0.875078 Mg\n0.832499 0.666250 0.375171 Mg\n0.832499 0.666250 0.874829 Mg\n0.165279 0.332639 0.125000 Zr\n0.166778 0.833388 0.125000 Sn\n",
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{
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"structure_string": "V6 O9\n1.0\n-0.000059 3.081763 0.000097\n-6.808631 1.541007 -0.133118\n-1.318705 0.000264 7.506518\nV O\n6 9\ndirect\n0.033344 0.933394 0.815510 V\n0.650580 0.698847 0.495226 V\n0.685359 0.629214 0.132253 V\n0.314646 0.370786 0.867747 V\n0.349424 0.301150 0.504776 V\n0.966628 0.066615 0.184489 V\n0.559820 0.880299 0.668593 O\n0.174941 0.650095 0.963699 O\n0.113246 0.773564 0.291498 O\n0.225529 0.548943 0.629392 O\n0.774471 0.451060 0.370609 O\n0.886755 0.226445 0.708495 O\n0.825067 0.349893 0.036305 O\n0.440203 0.119693 0.331415 O\n0.499986 0.000002 0.999992 O\n",
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{
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"id": "mp-754233",
"created_at": "2022-09-04T14:41:29.188259Z",
"structure_string": "Li20 Cr4 O20\n1.0\n-0.000199 4.105516 0.000303\n-4.710099 2.052729 -0.022473\n2.016449 -0.001139 21.502362\nLi Cr O\n20 4 20\ndirect\n0.883802 0.268512 0.128549 Li\n0.383670 0.268001 0.628559 Li\n0.133622 0.768730 0.878562 Li\n0.633785 0.768083 0.378568 Li\n0.464622 0.067915 0.218924 Li\n0.964756 0.067859 0.718877 Li\n0.714661 0.568182 0.968908 Li\n0.214544 0.567309 0.468931 Li\n0.264319 0.469049 0.038150 Li\n0.764154 0.468277 0.538184 Li\n0.514342 0.968934 0.788155 Li\n0.014209 0.968845 0.288172 Li\n0.611513 0.769594 0.088070 Li\n0.111448 0.768896 0.588091 Li\n0.861548 0.269542 0.838044 Li\n0.361450 0.269226 0.338110 Li\n0.112460 0.767428 0.169024 Li\n0.612501 0.767169 0.669058 Li\n0.362484 0.267627 0.919012 Li\n0.862398 0.266852 0.419042 Li\n0.419926 0.017708 0.503571 Cr\n0.171100 0.518474 0.753593 Cr\n0.920155 0.018603 0.003542 Cr\n0.670204 0.518375 0.253574 Cr\n0.510504 0.018639 0.003594 O\n0.010231 0.017762 0.503560 O\n0.761769 0.518436 0.753580 O\n0.260874 0.518392 0.253562 O\n0.933394 0.155742 0.211939 O\n0.433944 0.155604 0.711941 O\n0.183369 0.656063 0.961967 O\n0.683158 0.655233 0.461974 O\n0.820875 0.381236 0.045138 O\n0.320558 0.380433 0.545142 O\n0.071177 0.881263 0.795145 O\n0.570864 0.880955 0.295152 O\n0.075234 0.866205 0.080621 O\n0.575064 0.865472 0.580623 O\n0.325707 0.366016 0.830667 O\n0.825190 0.365836 0.330643 O\n0.672714 0.670823 0.176470 O\n0.173180 0.670761 0.676450 O\n0.922836 0.170983 0.926502 O\n0.422642 0.170186 0.426508 O\n",
"nsites": 44,
"nelements": 3,
"elements": [
"Li",
"Cr",
"O"
],
"chemical_system": "Cr-Li-O",
"density": 2.664162036013421,
"density_atomic": 0.10587016092716117,
"volume": 415.6034109579947,
"volume_molar": 5.688232366193569,
"formula_full": "Li20 Cr4 O20",
"formula_reduced": "Li5CrO5",
"formula_anonymous": "AB5C5",
"energy": -267.24652257,
"energy_per_atom": -6.073784603863637,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -245.51052257,
"band_gap": 1.1269999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9460157,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:09.682000Z",
"spacegroup": 5
},
{
"id": "mp-1226648",
"created_at": "2022-09-04T14:41:29.825158Z",
"structure_string": "Ce1 Al3 Pt1\n1.0\n-2.074735 2.074735 5.551119\n2.074735 -2.074735 5.551119\n2.074735 2.074735 -5.551119\nCe Al Pt\n1 3 1\ndirect\n0.000000 0.000000 0.000000 Ce\n0.614463 0.614463 0.000000 Al\n0.385537 0.385537 0.000000 Al\n0.750000 0.250000 0.500000 Al\n0.250000 0.750000 0.500000 Pt\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Ce",
"Al",
"Pt"
],
"chemical_system": "Al-Ce-Pt",
"density": 7.229821615241062,
"density_atomic": 0.052312347437222795,
"volume": 95.57972916432833,
"volume_molar": 11.511891656605249,
"formula_full": "Ce1 Al3 Pt1",
"formula_reduced": "CeAl3Pt",
"formula_anonymous": "ABC3",
"energy": -26.76288872,
"energy_per_atom": -5.3525777439999995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -26.76288872,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.3904171,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:21.079000Z",
"spacegroup": 119
}
]
}