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{
"id": "mp-27884",
"created_at": "2022-09-04T14:48:08.224790Z",
"structure_string": "Ti12 Fe12 O4\n1.0\n0.000000 5.764901 5.764901\n5.764901 0.000000 5.764901\n5.764901 5.764901 0.000000\nTi Fe O\n12 12 4\ndirect\n0.317676 0.682324 0.317676 Ti\n0.567676 0.932324 0.567676 Ti\n0.317676 0.317676 0.682324 Ti\n0.682324 0.317676 0.317676 Ti\n0.317676 0.682324 0.682324 Ti\n0.682324 0.682324 0.317676 Ti\n0.932324 0.932324 0.567676 Ti\n0.567676 0.567676 0.932324 Ti\n0.682324 0.317676 0.682324 Ti\n0.932324 0.567676 0.567676 Ti\n0.567676 0.932324 0.932324 Ti\n0.932324 0.567676 0.932324 Ti\n0.915450 0.915450 0.915450 Fe\n0.996349 0.334550 0.334550 Fe\n0.334550 0.334550 0.996349 Fe\n0.334550 0.996349 0.334550 Fe\n0.915450 0.915450 0.253651 Fe\n0.915450 0.253651 0.915450 Fe\n0.253651 0.915450 0.915450 Fe\n0.334550 0.334550 0.334550 Fe\n0.125000 0.125000 0.625000 Fe\n0.125000 0.625000 0.125000 Fe\n0.625000 0.125000 0.125000 Fe\n0.125000 0.125000 0.125000 Fe\n0.625000 0.625000 0.125000 O\n0.625000 0.125000 0.625000 O\n0.125000 0.625000 0.625000 O\n0.625000 0.625000 0.625000 O\n",
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{
"id": "mp-1076090",
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"structure_string": "Ba4 Sr28 Fe32 O80\n1.0\n-0.002613 0.017978 11.248567\n11.582197 -0.007322 -0.002722\n-5.799755 15.781802 -5.597628\nBa Sr Fe O\n4 28 32 80\ndirect\n0.307863 0.063090 0.114060 Ba\n0.307865 0.562362 0.113636 Ba\n0.807423 0.063537 0.114050 Ba\n0.056407 0.801201 0.113298 Ba\n0.305803 0.064238 0.608799 Sr\n0.305631 0.563859 0.608560 Sr\n0.805685 0.063991 0.608439 Sr\n0.805717 0.561797 0.108395 Sr\n0.805652 0.563821 0.608371 Sr\n0.198128 0.437382 0.392321 Sr\n0.197545 0.435318 0.890449 Sr\n0.197896 0.936751 0.393382 Sr\n0.197421 0.935999 0.890183 Sr\n0.697267 0.436524 0.391588 Sr\n0.696319 0.434933 0.890229 Sr\n0.697501 0.936526 0.391872 Sr\n0.696119 0.936195 0.890381 Sr\n0.054591 0.296451 0.107388 Sr\n0.055804 0.294698 0.608815 Sr\n0.055597 0.794709 0.608533 Sr\n0.555138 0.295829 0.107559 Sr\n0.555898 0.294664 0.608900 Sr\n0.557065 0.794233 0.107916 Sr\n0.555899 0.794843 0.608856 Sr\n0.448217 0.206826 0.394547 Sr\n0.447709 0.205177 0.890246 Sr\n0.448952 0.706232 0.394287 Sr\n0.447316 0.704110 0.890075 Sr\n0.948653 0.207055 0.393774 Sr\n0.946113 0.204972 0.889870 Sr\n0.947976 0.705653 0.392743 Sr\n0.946226 0.703894 0.889993 Sr\n0.999354 0.997252 0.992193 Fe\n0.003770 0.999686 0.500111 Fe\n0.000258 0.497054 0.995580 Fe\n0.004107 0.500258 0.500250 Fe\n0.500550 0.997496 0.994733 Fe\n0.504396 0.999684 0.500137 Fe\n0.503268 0.498370 0.997092 Fe\n0.504281 0.499935 0.500359 Fe\n0.251743 0.247943 0.995790 Fe\n0.254084 0.250661 0.500184 Fe\n0.251669 0.747106 0.994019 Fe\n0.254173 0.750206 0.500549 Fe\n0.752917 0.250129 0.998139 Fe\n0.754303 0.250220 0.499893 Fe\n0.749760 0.746159 0.994582 Fe\n0.754420 0.750167 0.499868 Fe\n0.112351 0.094916 0.254642 Fe\n0.107362 0.089267 0.749287 Fe\n0.105782 0.587793 0.250912 Fe\n0.107330 0.588899 0.749136 Fe\n0.611952 0.091816 0.252751 Fe\n0.607488 0.089628 0.749568 Fe\n0.612820 0.590544 0.252333 Fe\n0.606947 0.588773 0.749086 Fe\n0.359573 0.410309 0.252426 Fe\n0.357502 0.410120 0.749494 Fe\n0.365060 0.911445 0.254437 Fe\n0.357213 0.910334 0.749251 Fe\n0.858017 0.412188 0.250542 Fe\n0.857204 0.410088 0.749298 Fe\n0.858052 0.907100 0.252482 Fe\n0.856872 0.910456 0.748875 Fe\n0.124443 0.122091 0.491807 O\n0.121176 0.121837 0.988727 O\n0.124494 0.622078 0.491678 O\n0.121615 0.619794 0.987291 O\n0.624673 0.122062 0.491842 O\n0.621256 0.122359 0.989126 O\n0.624559 0.621846 0.491737 O\n0.623266 0.620311 0.990250 O\n0.128043 0.373498 0.003607 O\n0.132937 0.378817 0.509432 O\n0.128400 0.874972 0.001185 O\n0.133367 0.878221 0.509421 O\n0.632352 0.378499 0.007527 O\n0.633340 0.378420 0.509297 O\n0.628024 0.873928 0.004498 O\n0.633766 0.878406 0.509735 O\n0.374482 0.119475 0.491974 O\n0.373111 0.118915 0.988590 O\n0.374397 0.619636 0.491832 O\n0.374366 0.619230 0.989316 O\n0.874474 0.119478 0.491779 O\n0.873487 0.119995 0.988727 O\n0.874474 0.619345 0.491689 O\n0.869920 0.616011 0.988267 O\n0.382843 0.376689 0.004279 O\n0.383744 0.381775 0.510401 O\n0.382078 0.876389 0.003800 O\n0.382938 0.880935 0.509681 O\n0.880934 0.379083 0.006023 O\n0.883514 0.381377 0.509594 O\n0.877905 0.877229 0.001524 O\n0.883438 0.881162 0.509845 O\n0.076650 0.097212 0.143527 O\n0.081575 0.096428 0.640392 O\n0.072835 0.586420 0.139270 O\n0.081578 0.596453 0.640336 O\n0.576335 0.098253 0.142524 O\n0.581617 0.096437 0.640529 O\n0.582770 0.595911 0.142188 O\n0.581632 0.596530 0.640383 O\n0.440654 0.401298 0.361009 O\n0.441367 0.404087 0.858660 O\n0.444622 0.900754 0.362493 O\n0.440588 0.904092 0.858534 O\n0.941465 0.403589 0.359358 O\n0.939602 0.403369 0.858376 O\n0.940712 0.901261 0.361671 O\n0.940081 0.904308 0.858137 O\n0.331639 0.305569 0.139648 O\n0.331411 0.294060 0.640459 O\n0.333733 0.805840 0.141416 O\n0.331432 0.793935 0.640327 O\n0.831119 0.303625 0.138914 O\n0.831485 0.294037 0.640328 O\n0.824392 0.795288 0.140792 O\n0.831496 0.793873 0.640302 O\n0.194018 0.211894 0.363042 O\n0.190676 0.204917 0.858354 O\n0.191173 0.705675 0.359246 O\n0.191395 0.704756 0.858129 O\n0.696284 0.208331 0.361581 O\n0.689897 0.205455 0.858650 O\n0.695667 0.707638 0.361312 O\n0.688989 0.704403 0.858494 O\n0.449421 0.059946 0.260953 O\n0.436706 0.058119 0.749264 O\n0.448413 0.558236 0.260009 O\n0.436472 0.557910 0.748974 O\n0.948313 0.054075 0.259383 O\n0.936692 0.058218 0.749139 O\n0.935497 0.561793 0.252054 O\n0.936802 0.558016 0.749173 O\n0.187764 0.440911 0.250808 O\n0.186818 0.441094 0.749567 O\n0.200402 0.953395 0.259138 O\n0.186701 0.941140 0.749250 O\n0.687532 0.440052 0.250394 O\n0.686696 0.441206 0.749459 O\n0.688420 0.942120 0.250532 O\n0.686671 0.941338 0.749527 O\n",
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"formula_full": "Ba4 Sr28 Fe32 O80",
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{
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"created_at": "2022-09-04T14:48:08.235603Z",
"structure_string": "Al3 Ni2\n1.0\n2.014561 -3.489321 0.000000\n2.014561 3.489321 0.000000\n0.000000 0.000000 4.913278\nAl Ni\n3 2\ndirect\n0.000000 0.000000 0.000000 Al\n0.333333 0.666667 0.647316 Al\n0.666667 0.333333 0.352684 Al\n0.333333 0.666667 0.146815 Ni\n0.666667 0.333333 0.853185 Ni\n",
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"formula_full": "Al3 Ni2",
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{
"id": "mp-1183559",
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"structure_string": "Ca1 Lu1 Hg2\n1.0\n0.000000 3.703256 3.703256\n3.703256 0.000000 3.703256\n3.703256 3.703256 0.000000\nCa Lu Hg\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Ca\n0.000000 0.000000 0.000000 Lu\n0.250000 0.250000 0.250000 Hg\n0.750000 0.750000 0.750000 Hg\n",
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{
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{
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{
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"created_at": "2022-09-04T14:48:08.263088Z",
"structure_string": "Li2 Cr4 P6 O20\n1.0\n8.657838 0.000000 0.000000\n0.000000 4.744090 0.000000\n0.000000 2.011973 9.277278\nLi Cr P O\n2 4 6 20\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.000000 0.000000 Li\n0.935820 0.958314 0.330518 Cr\n0.564180 0.958314 0.330518 Cr\n0.435820 0.041686 0.669482 Cr\n0.064180 0.041686 0.669482 Cr\n0.750000 0.674916 0.824620 P\n0.250000 0.469122 0.865598 P\n0.250000 0.580205 0.450105 P\n0.750000 0.419795 0.549895 P\n0.750000 0.530878 0.134402 P\n0.250000 0.325084 0.175380 P\n0.898284 0.847027 0.815788 O\n0.601716 0.847027 0.815788 O\n0.250000 0.772652 0.764096 O\n0.397216 0.745623 0.465707 O\n0.102784 0.745623 0.465707 O\n0.750000 0.722129 0.448503 O\n0.750000 0.440292 0.973849 O\n0.897626 0.697963 0.143796 O\n0.602374 0.697963 0.143796 O\n0.750000 0.467516 0.714773 O\n0.250000 0.532484 0.285227 O\n0.397626 0.302037 0.856204 O\n0.102374 0.302037 0.856204 O\n0.250000 0.559708 0.026151 O\n0.250000 0.277871 0.551497 O\n0.897216 0.254377 0.534293 O\n0.602784 0.254377 0.534293 O\n0.750000 0.227348 0.235904 O\n0.398284 0.152973 0.184212 O\n0.101716 0.152973 0.184212 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Cr",
"P",
"O"
],
"chemical_system": "Cr-Li-O-P",
"density": 3.1711495219487293,
"density_atomic": 0.08397829111222525,
"volume": 381.0508594088497,
"volume_molar": 7.171068475247074,
"formula_full": "Li2 Cr4 P6 O20",
"formula_reduced": "LiCr2P3O10",
"formula_anonymous": "AB2C3D10",
"energy": -255.9257374,
"energy_per_atom": -7.99767929375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -234.1897374,
"band_gap": 2.5486,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.0000657,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:26.588000Z",
"spacegroup": 11
},
{
"id": "mp-973455",
"created_at": "2022-09-04T14:48:08.269273Z",
"structure_string": "Li2 Mg4\n1.0\n1.709939 5.470209 0.000000\n-1.709939 5.470209 0.000000\n0.000000 2.337415 6.741216\nLi Mg\n2 4\ndirect\n0.169228 0.169228 0.435524 Li\n0.830772 0.830772 0.564476 Li\n0.487465 0.487465 0.737241 Mg\n0.170319 0.170319 0.894632 Mg\n0.829681 0.829681 0.105368 Mg\n0.512535 0.512535 0.262759 Mg\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Li",
"Mg"
],
"chemical_system": "Li-Mg",
"density": 1.4629119866582043,
"density_atomic": 0.047577155620194676,
"volume": 126.1109438297995,
"volume_molar": 12.657630918658436,
"formula_full": "Li2 Mg4",
"formula_reduced": "LiMg2",
"formula_anonymous": "AB2",
"energy": -10.45740269,
"energy_per_atom": -1.7429004483333335,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -10.45740269,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0007328,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:29.277000Z",
"spacegroup": 12
},
{
"id": "mp-768836",
"created_at": "2022-09-04T14:48:08.280869Z",
"structure_string": "Li6 Mn4 P4 C4 O28\n1.0\n8.198722 0.000000 0.000000\n-1.991039 8.014063 0.000000\n-0.360774 -0.475270 8.324211\nLi Mn P C O\n6 4 4 4 28\ndirect\n0.902269 0.858450 0.265902 Li\n0.387041 0.375152 0.248509 Li\n0.617760 0.124147 0.250622 Li\n0.380159 0.872564 0.752913 Li\n0.888987 0.341093 0.733959 Li\n0.612187 0.628451 0.745041 Li\n0.980813 0.230742 0.339427 Mn\n0.471415 0.728507 0.329118 Mn\n0.514544 0.269611 0.669831 Mn\n0.023020 0.775082 0.662359 Mn\n0.760607 0.509946 0.423127 P\n0.263532 0.015055 0.421036 P\n0.738905 0.982941 0.578646 P\n0.238208 0.495407 0.578516 P\n0.518466 0.764266 0.046249 C\n0.017430 0.270189 0.054905 C\n0.976437 0.734703 0.945181 C\n0.487405 0.227769 0.953240 C\n0.403870 0.643711 0.098397 O\n0.895447 0.155920 0.112888 O\n0.941401 0.718951 0.086659 O\n0.609832 0.861748 0.165427 O\n0.469109 0.212589 0.100818 O\n0.124093 0.349171 0.173868 O\n0.619665 0.551775 0.319449 O\n0.322058 0.891699 0.311311 O\n0.811273 0.365983 0.326614 O\n0.112936 0.058650 0.327736 O\n0.908981 0.669837 0.456017 O\n0.303356 0.546906 0.412466 O\n0.797371 0.040948 0.409308 O\n0.410444 0.175958 0.456107 O\n0.579267 0.834204 0.546555 O\n0.701412 0.451810 0.590630 O\n0.210750 0.945153 0.585663 O\n0.078302 0.347026 0.545352 O\n0.876717 0.925797 0.676299 O\n0.189269 0.640379 0.675782 O\n0.375401 0.450797 0.684688 O\n0.700453 0.128026 0.677008 O\n0.886526 0.638860 0.822645 O\n0.542146 0.789378 0.900924 O\n0.400829 0.122515 0.840285 O\n0.030396 0.302671 0.913193 O\n0.595004 0.352654 0.894222 O\n0.100687 0.846627 0.891107 O\n",
"nsites": 46,
"nelements": 5,
"elements": [
"Li",
"Mn",
"P",
"C",
"O"
],
"chemical_system": "C-Li-Mn-O-P",
"density": 2.6757180593103866,
"density_atomic": 0.08410384261685994,
"volume": 546.9429049699398,
"volume_molar": 7.160363394374524,
"formula_full": "Li6 Mn4 P4 C4 O28",
"formula_reduced": "Li3Mn2P2(CO7)2",
"formula_anonymous": "A2B2C2D3E14",
"energy": -349.23340802,
"energy_per_atom": -7.592030609130435,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -323.32540802,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 14.0032651,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:26.032000Z",
"spacegroup": 1
}
]
}