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{
"id": "mp-1207151",
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{
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{
"id": "mp-1246981",
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"structure_string": "Al4 Cr2 N6\n1.0\n5.479332 -0.045460 0.000000\n-2.777837 4.812753 0.000000\n0.000000 0.000000 5.028387\nAl Cr N\n4 2 6\ndirect\n0.339068 0.331089 0.492004 Al\n0.660932 0.992021 0.492004 Al\n0.660932 0.668911 0.992004 Al\n0.339068 0.007979 0.992004 Al\n0.000000 0.655676 0.489082 Cr\n0.000000 0.344324 0.989082 Cr\n0.343897 0.331813 0.869484 N\n0.656103 0.987915 0.869484 N\n0.656103 0.668187 0.369484 N\n0.343897 0.012085 0.369484 N\n0.000000 0.680620 0.875944 N\n0.000000 0.319380 0.375944 N\n",
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"formula_full": "Al4 Cr2 N6",
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{
"id": "mp-23821",
"created_at": "2022-09-04T14:40:17.297643Z",
"structure_string": "Mn2 H8 C4 O12\n1.0\n5.885975 2.878161 -2.089670\n-5.885372 2.877690 2.090662\n-3.466476 0.001303 9.440025\nMn H C O\n2 8 4 12\ndirect\n0.824056 0.823491 0.750003 Mn\n0.176233 0.176217 0.250238 Mn\n0.696959 0.019756 0.852115 H\n0.019388 0.696599 0.647641 H\n0.302935 0.980387 0.147727 H\n0.980414 0.303352 0.352214 H\n0.643705 0.173067 0.647080 H\n0.173377 0.643520 0.852652 H\n0.356243 0.826709 0.352771 H\n0.826694 0.356312 0.147224 H\n0.375057 0.275331 0.850992 C\n0.275487 0.374944 0.648958 C\n0.624968 0.724829 0.149048 C\n0.724595 0.625270 0.351130 C\n0.607854 0.434420 0.925464 O\n0.434486 0.607917 0.574440 O\n0.392235 0.565670 0.074587 O\n0.565638 0.392186 0.425579 O\n0.215544 0.042438 0.926026 O\n0.042554 0.215512 0.573956 O\n0.784420 0.957825 0.074005 O\n0.957453 0.784630 0.426244 O\n0.002802 0.640172 0.757996 O\n0.640764 0.002691 0.742032 O\n0.997249 0.359722 0.241959 O\n0.358888 0.997034 0.257920 O\n",
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{
"id": "mp-676306",
"created_at": "2022-09-04T14:40:17.302951Z",
"structure_string": "Dy7 Cu3 Te12\n1.0\n7.454262 0.000000 0.000000\n-3.623656 6.517508 0.000000\n-1.253918 -2.095393 14.105396\nDy Cu Te\n7 3 12\ndirect\n0.416432 0.418228 0.252908 Dy\n0.332349 0.664490 0.997123 Dy\n0.089937 0.757886 0.252314 Dy\n0.246222 0.907133 0.745322 Dy\n0.745572 0.074644 0.251595 Dy\n0.921882 0.257440 0.746251 Dy\n0.578022 0.582906 0.745798 Dy\n0.859381 0.525475 0.575817 Cu\n0.810969 0.809909 0.428601 Cu\n0.475752 0.143656 0.428911 Cu\n0.126270 0.136687 0.383937 Te\n0.293203 0.288824 0.875109 Te\n0.804986 0.458990 0.382398 Te\n0.955000 0.626443 0.875185 Te\n0.455594 0.788782 0.385372 Te\n0.626926 0.960819 0.875398 Te\n0.375907 0.044714 0.124510 Te\n0.534316 0.202013 0.618670 Te\n0.039929 0.375859 0.124984 Te\n0.209324 0.535843 0.616246 Te\n0.708742 0.703949 0.124966 Te\n0.869952 0.878643 0.618586 Te\n",
"nsites": 22,
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"formula_full": "Dy7 Cu3 Te12",
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{
"id": "mp-607298",
"created_at": "2022-09-04T14:40:17.306325Z",
"structure_string": "Cs2 Pd1 I2 Cl4\n1.0\n-4.196861 4.196861 4.523081\n4.196861 -4.196861 4.523081\n4.196861 4.196861 -4.523081\nCs Pd I Cl\n2 1 2 4\ndirect\n0.750000 0.250000 0.500000 Cs\n0.250000 0.750000 0.500000 Cs\n0.000000 0.000000 0.000000 Pd\n0.657760 0.657760 0.000000 I\n0.342240 0.342240 0.000000 I\n0.196688 0.803312 0.000000 Cl\n0.196688 0.196688 0.393376 Cl\n0.803312 0.196688 0.000000 Cl\n0.803312 0.803312 0.606624 Cl\n",
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{
"id": "mp-782011",
"created_at": "2022-09-04T14:40:17.312247Z",
"structure_string": "Gd8 Nb8 N8 O20\n1.0\n7.893183 -0.003902 -0.020198\n-1.998952 13.440855 -0.071288\n-0.014524 -0.032037 5.545156\nGd Nb N O\n8 8 8 20\ndirect\n0.129214 0.564444 0.347164 Gd\n0.220587 0.916926 0.768161 Gd\n0.279334 0.129941 0.250934 Gd\n0.342750 0.384866 0.758481 Gd\n0.666003 0.608019 0.273021 Gd\n0.725735 0.873944 0.749255 Gd\n0.774623 0.083724 0.277161 Gd\n0.863646 0.435926 0.829307 Gd\n0.072098 0.324544 0.281912 Nb\n0.015092 0.109222 0.759576 Nb\n0.412067 0.673387 0.789655 Nb\n0.461711 0.880047 0.270730 Nb\n0.533281 0.120433 0.768853 Nb\n0.600083 0.326748 0.275497 Nb\n0.971186 0.878300 0.258462 Nb\n0.925283 0.673806 0.791625 Nb\n0.084045 0.411124 0.551416 N\n0.225860 0.885119 0.337526 N\n0.948297 0.983787 0.545616 N\n0.862219 0.569675 0.556710 N\n0.774603 0.115283 0.843969 N\n0.824752 0.308319 0.178397 N\n0.980356 0.824613 0.929424 N\n0.921297 0.587285 0.054873 N\n0.020819 0.180397 0.432886 O\n0.179706 0.690518 0.669877 O\n0.143608 0.431439 0.054414 O\n0.061025 0.025147 0.045452 O\n0.138398 0.226820 0.948193 O\n0.367342 0.618035 0.088187 O\n0.429203 0.824912 0.927578 O\n0.277661 0.082581 0.650496 O\n0.325347 0.298556 0.377138 O\n0.416447 0.557171 0.586798 O\n0.554853 0.979173 0.535283 O\n0.510353 0.770132 0.458803 O\n0.487691 0.232195 0.961032 O\n0.449633 0.024326 0.037014 O\n0.580569 0.443545 0.083032 O\n0.667993 0.696821 0.869770 O\n0.727567 0.920984 0.146872 O\n0.567959 0.174397 0.431903 O\n0.621813 0.382253 0.590616 O\n0.857891 0.771118 0.441912 O\n",
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{
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"structure_string": "Ni3 Te4\n1.0\n2.006537 6.256287 0.000000\n-2.006537 6.256287 0.000000\n0.000000 3.584686 5.723106\nNi Te\n3 4\ndirect\n0.000000 0.000000 0.000000 Ni\n0.252326 0.252326 0.758876 Ni\n0.747674 0.747674 0.241124 Ni\n0.125228 0.125228 0.216354 Te\n0.628694 0.628694 0.703373 Te\n0.371306 0.371306 0.296627 Te\n0.874772 0.874772 0.783646 Te\n",
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{
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"structure_string": "Ta1 Ga1 Fe2\n1.0\n0.000000 2.943289 2.943289\n2.943289 0.000000 2.943289\n2.943289 2.943289 0.000000\nTa Ga Fe\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Ta\n0.500000 0.500000 0.500000 Ga\n0.250000 0.250000 0.250000 Fe\n0.750000 0.750000 0.750000 Fe\n",
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{
"id": "mp-1210172",
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"structure_string": "Na4 Al4 H8\n1.0\n6.540111 0.000000 0.000000\n0.000000 6.540111 0.000000\n-3.270055 -3.270055 4.966521\nNa Al H\n4 4 8\ndirect\n0.625000 0.875000 0.250000 Na\n0.625000 0.375000 0.250000 Na\n0.625000 0.375000 0.750000 Na\n0.125000 0.375000 0.750000 Na\n0.125000 0.375000 0.250000 Al\n0.125000 0.875000 0.250000 Al\n0.125000 0.875000 0.750000 Al\n0.625000 0.875000 0.750000 Al\n0.202082 0.807499 0.004377 H\n0.802295 0.196878 0.004377 H\n0.446878 0.952082 0.504377 H\n0.047918 0.942501 0.495623 H\n0.057499 0.552295 0.504377 H\n0.447705 0.553122 0.495623 H\n0.803122 0.797918 0.995623 H\n0.192501 0.197705 0.995623 H\n",
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{
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"created_at": "2022-09-04T14:40:17.327742Z",
"structure_string": "Ta84 Te52\n1.0\n19.571244 -0.000147 0.000936\n-9.785750 16.948983 0.004163\n0.000507 0.002832 10.700234\nTa Te\n84 52\ndirect\n0.287234 0.428243 0.677389 Ta\n0.714550 0.285322 0.718096 Ta\n0.500008 0.000049 0.396825 Ta\n0.712675 0.571662 0.677262 Ta\n0.425231 0.574499 0.552565 Ta\n0.731594 0.731648 0.599455 Ta\n0.852181 0.852209 0.801983 Ta\n0.666625 0.333296 0.491502 Ta\n0.145635 0.854464 0.759515 Ta\n0.291128 0.145606 0.759498 Ta\n0.287302 0.858981 0.677323 Ta\n0.330270 0.917162 0.421424 Ta\n0.854420 0.708827 0.759504 Ta\n0.586880 0.917161 0.421442 Ta\n0.428233 0.140990 0.677338 Ta\n0.500539 0.250296 0.466912 Ta\n0.250351 0.749694 0.466905 Ta\n0.163541 0.836564 0.493739 Ta\n0.330184 0.413122 0.421475 Ta\n0.586814 0.669766 0.421474 Ta\n0.141012 0.428244 0.677363 Ta\n0.850719 0.425255 0.552590 Ta\n0.326891 0.163492 0.493682 Ta\n0.000108 0.499976 0.396823 Ta\n0.574624 0.149307 0.552624 Ta\n0.427934 0.000025 0.637412 Ta\n0.082971 0.413138 0.421420 Ta\n0.836603 0.163501 0.493666 Ta\n0.499340 0.749680 0.466982 Ta\n0.147850 0.000063 0.801942 Ta\n0.731663 0.000080 0.599528 Ta\n0.285367 0.570724 0.718068 Ta\n0.285371 0.714517 0.718066 Ta\n0.000056 0.852226 0.801993 Ta\n0.854486 0.145607 0.759508 Ta\n0.083094 0.166176 0.568543 Ta\n0.916993 0.083119 0.568610 Ta\n0.082989 0.669796 0.421395 Ta\n0.712734 0.140993 0.677358 Ta\n0.413129 0.082938 0.421456 Ta\n0.145591 0.291143 0.759511 Ta\n0.749677 0.499363 0.467017 Ta\n0.000096 0.000144 0.677336 Ta\n0.708806 0.854433 0.759506 Ta\n0.572061 0.000025 0.637400 Ta\n0.000082 0.268372 0.599629 Ta\n0.413061 0.330239 0.421513 Ta\n0.571967 0.572009 0.637361 Ta\n0.083113 0.916992 0.568720 Ta\n0.149268 0.574523 0.552580 Ta\n0.000063 0.427906 0.637442 Ta\n0.428206 0.287243 0.677379 Ta\n0.268250 0.268309 0.599668 Ta\n0.425355 0.850758 0.552563 Ta\n0.163478 0.326919 0.493666 Ta\n0.852227 0.000069 0.801950 Ta\n0.250298 0.500572 0.466852 Ta\n0.917196 0.586893 0.421454 Ta\n0.268390 0.000052 0.599550 Ta\n0.574512 0.425228 0.552588 Ta\n0.499866 0.499939 0.396841 Ta\n0.000064 0.572042 0.637360 Ta\n0.833877 0.916986 0.568752 Ta\n0.669806 0.082947 0.421442 Ta\n0.859042 0.287264 0.677377 Ta\n0.916968 0.833904 0.568792 Ta\n0.571651 0.858966 0.677263 Ta\n0.836523 0.673035 0.493809 Ta\n0.000105 0.731634 0.599443 Ta\n0.917198 0.330260 0.421458 Ta\n0.000052 0.147846 0.801908 Ta\n0.147820 0.147851 0.801889 Ta\n0.429113 0.714495 0.718041 Ta\n0.570731 0.285338 0.718084 Ta\n0.333311 0.666621 0.491577 Ta\n0.166155 0.083120 0.568580 Ta\n0.858995 0.571670 0.677242 Ta\n0.571625 0.712683 0.677261 Ta\n0.669714 0.586876 0.421499 Ta\n0.427850 0.427893 0.637453 Ta\n0.749729 0.250306 0.466888 Ta\n0.673009 0.836536 0.493812 Ta\n0.714518 0.429103 0.718067 Ta\n0.141051 0.712696 0.677294 Ta\n0.999961 0.328204 0.840506 Te\n0.205393 0.602771 0.307197 Te\n0.220351 0.440698 0.908617 Te\n0.671809 0.999914 0.840468 Te\n0.801587 0.603101 0.254843 Te\n0.396975 0.198500 0.254788 Te\n0.111339 0.888586 0.000743 Te\n0.999950 0.671886 0.840460 Te\n0.557676 0.442440 0.809817 Te\n0.198491 0.397005 0.254773 Te\n0.328129 0.999914 0.840476 Te\n0.801422 0.801417 0.369623 Te\n0.999970 0.801400 0.369631 Te\n0.440706 0.220334 0.908600 Te\n0.999992 0.198632 0.369618 Te\n0.794711 0.397425 0.307188 Te\n0.220323 0.779591 0.908613 Te\n0.397328 0.794641 0.307208 Te\n0.000053 0.400790 0.196698 Te\n0.400729 0.400773 0.196827 Te\n0.400736 0.000016 0.196743 Te\n0.801575 0.198523 0.254780 Te\n0.328279 0.328265 0.840450 Te\n0.671903 0.671887 0.840390 Te\n0.666645 0.333315 0.939080 Te\n0.603054 0.801585 0.254845 Te\n0.333319 0.666636 0.939001 Te\n0.888596 0.777213 0.000737 Te\n0.599308 0.599351 0.196877 Te\n0.198515 0.801571 0.254800 Te\n0.559252 0.779576 0.908577 Te\n0.442428 0.557691 0.809830 Te\n0.397374 0.602765 0.307193 Te\n0.999930 0.999897 0.422289 Te\n0.801374 0.999947 0.369634 Te\n0.602671 0.205318 0.307181 Te\n0.999955 0.999917 0.933926 Te\n0.779596 0.559249 0.908564 Te\n0.779602 0.220309 0.908615 Te\n0.000082 0.599355 0.196751 Te\n0.602723 0.397452 0.307166 Te\n0.884702 0.442394 0.809840 Te\n0.599314 0.000041 0.196748 Te\n0.222666 0.111305 0.000739 Te\n0.777235 0.888588 0.000706 Te\n0.557643 0.115281 0.809873 Te\n0.115328 0.557686 0.809889 Te\n0.198590 0.999968 0.369624 Te\n0.888607 0.111314 0.000768 Te\n0.442343 0.884655 0.809867 Te\n0.111319 0.222652 0.000741 Te\n0.198640 0.198632 0.369608 Te\n",
"nsites": 136,
"nelements": 2,
"elements": [
"Ta",
"Te"
],
"chemical_system": "Ta-Te",
"density": 10.21516337161439,
"density_atomic": 0.03831646837395558,
"volume": 3549.3876594441504,
"volume_molar": 15.716847130132074,
"formula_full": "Ta84 Te52",
"formula_reduced": "Ta21Te13",
"formula_anonymous": "A13B21",
"energy": -1215.73681098,
"energy_per_atom": -8.939241257205882,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1193.79281098,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 8.86e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:03.117000Z",
"spacegroup": 183
},
{
"id": "mp-1225637",
"created_at": "2022-09-04T14:40:17.331384Z",
"structure_string": "Er4 Fe2 Sb2 O14\n1.0\n-3.577419 3.641462 5.073721\n3.577419 -3.641462 5.073721\n3.577419 3.641462 -5.073721\nEr Fe Sb O\n4 2 2 14\ndirect\n0.000000 0.000000 0.500000 Er\n0.000000 0.500000 0.000000 Er\n0.000000 0.000000 0.000000 Er\n0.500000 0.000000 0.500000 Er\n0.500000 0.500000 0.500000 Fe\n0.500000 0.000000 0.000000 Fe\n0.500000 0.500000 0.000000 Sb\n0.000000 0.500000 0.500000 Sb\n0.123969 0.873969 0.250000 O\n0.876031 0.126031 0.750000 O\n0.416100 0.166100 0.250000 O\n0.836022 0.586022 0.250000 O\n0.413060 0.582678 0.248378 O\n0.834300 0.164682 0.251622 O\n0.413060 0.164682 0.830381 O\n0.834300 0.582678 0.669619 O\n0.583900 0.833900 0.750000 O\n0.163978 0.413978 0.750000 O\n0.586940 0.417322 0.751622 O\n0.165700 0.835318 0.748378 O\n0.586940 0.835318 0.169619 O\n0.165700 0.417322 0.330381 O\n",
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"elements": [
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"Sb",
"O"
],
"chemical_system": "Er-Fe-O-Sb",
"density": 7.839966248908142,
"density_atomic": 0.08321287285846694,
"volume": 264.3821712227003,
"volume_molar": 7.237030225170558,
"formula_full": "Er4 Fe2 Sb2 O14",
"formula_reduced": "Er2FeSbO7",
"formula_anonymous": "ABC2D7",
"energy": -176.09365546,
"energy_per_atom": -8.004257066363637,
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"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -161.96365546,
"band_gap": 1.5915000000000008,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 9.9995901,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:48.842000Z",
"spacegroup": 74
}
]
}