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{
"id": "mp-763246",
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"structure_string": "Li2 Co2 Si2 O8\n1.0\n5.384042 0.000000 0.000000\n0.000000 5.546263 0.000000\n0.000000 5.213538 6.184616\nLi Co Si O\n2 2 2 8\ndirect\n0.827221 0.394903 0.278304 Li\n0.172779 0.394903 0.778304 Li\n0.670772 0.008837 0.996338 Co\n0.329228 0.008837 0.496338 Co\n0.181378 0.743665 0.260153 Si\n0.818622 0.743665 0.760153 Si\n0.202069 0.408788 0.305602 O\n0.712517 0.702649 0.966932 O\n0.669779 0.024663 0.535781 O\n0.118945 0.811856 0.735209 O\n0.797931 0.408788 0.805602 O\n0.287483 0.702649 0.466932 O\n0.330221 0.024663 0.035781 O\n0.881055 0.811856 0.235209 O\n",
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{
"id": "mp-1199387",
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"structure_string": "Cr16 Bi4 N4 O56\n1.0\n17.347340 0.000000 0.000000\n0.000000 8.516262 0.000000\n0.000000 0.235701 8.907604\nCr Bi N O\n16 4 4 56\ndirect\n0.316045 0.583466 0.790061 Cr\n0.816045 0.916534 0.209939 Cr\n0.683955 0.416534 0.209939 Cr\n0.183955 0.083466 0.790061 Cr\n0.447728 0.869406 0.736185 Cr\n0.947728 0.630594 0.263815 Cr\n0.552272 0.130594 0.263815 Cr\n0.052272 0.369406 0.736185 Cr\n0.795900 0.666112 0.766262 Cr\n0.295900 0.833888 0.233738 Cr\n0.204100 0.333888 0.233738 Cr\n0.704100 0.166112 0.766262 Cr\n0.941574 0.911496 0.795664 Cr\n0.441574 0.588504 0.204336 Cr\n0.058426 0.088504 0.204336 Cr\n0.558426 0.411496 0.795664 Cr\n0.625306 0.791321 0.005968 Bi\n0.125306 0.708679 0.994032 Bi\n0.374694 0.208679 0.994032 Bi\n0.874694 0.291321 0.005968 Bi\n0.124510 0.748455 0.500848 N\n0.624510 0.751545 0.499152 N\n0.875490 0.251545 0.499152 N\n0.375490 0.248455 0.500848 N\n0.745760 0.367688 0.077442 O\n0.245760 0.132312 0.922558 O\n0.254240 0.632312 0.922558 O\n0.754240 0.867688 0.077442 O\n0.496931 0.725507 0.125999 O\n0.996931 0.774493 0.874001 O\n0.503069 0.274493 0.874001 O\n0.003069 0.225507 0.125999 O\n0.898889 0.798357 0.189640 O\n0.398889 0.701643 0.810360 O\n0.101111 0.201643 0.810360 O\n0.601111 0.298357 0.189640 O\n0.601196 0.969999 0.218383 O\n0.101196 0.530001 0.781617 O\n0.398804 0.030001 0.781617 O\n0.898804 0.469999 0.218383 O\n0.536296 0.867481 0.807086 O\n0.036296 0.632519 0.192914 O\n0.463704 0.132519 0.192914 O\n0.963704 0.367481 0.807086 O\n0.355341 0.669067 0.276051 O\n0.855341 0.830933 0.723949 O\n0.644659 0.330933 0.723949 O\n0.144659 0.169067 0.276051 O\n0.582371 0.541528 0.924933 O\n0.082371 0.958472 0.075067 O\n0.417629 0.458472 0.075067 O\n0.917629 0.041528 0.924933 O\n0.705239 0.724357 0.806770 O\n0.205239 0.775643 0.193230 O\n0.294761 0.275643 0.193230 O\n0.794761 0.224357 0.806770 O\n0.792300 0.560880 0.620821 O\n0.292300 0.939120 0.379179 O\n0.207700 0.439120 0.379179 O\n0.707700 0.060880 0.620821 O\n0.665417 0.063869 0.905735 O\n0.165417 0.436131 0.094265 O\n0.334583 0.936131 0.094265 O\n0.834583 0.563869 0.905735 O\n0.660244 0.608190 0.195508 O\n0.160244 0.891810 0.804492 O\n0.339756 0.391810 0.804492 O\n0.839756 0.108190 0.195508 O\n0.778404 0.882269 0.370288 O\n0.278404 0.617731 0.629712 O\n0.221596 0.117731 0.629712 O\n0.721596 0.382269 0.370288 O\n0.548335 0.138530 0.442914 O\n0.048335 0.361470 0.557086 O\n0.451665 0.861470 0.557086 O\n0.951665 0.638530 0.442914 O\n0.486005 0.501689 0.340411 O\n0.986005 0.998311 0.659589 O\n0.513995 0.498311 0.659589 O\n0.013995 0.001689 0.340411 O\n",
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],
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"volume": 1315.9603558239487,
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"formula_full": "Cr16 Bi4 N4 O56",
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},
{
"id": "mp-1244984",
"created_at": "2022-09-04T14:40:19.789550Z",
"structure_string": "Ga50 N50\n1.0\n13.016208 0.743258 0.676986\n0.782798 13.275872 1.261890\n0.665831 1.250629 13.224799\nGa N\n50 50\ndirect\n0.981076 0.450695 0.323795 Ga\n0.145196 0.680327 0.562638 Ga\n0.476736 0.547683 0.237890 Ga\n0.138566 0.463814 0.927620 Ga\n0.714161 0.198374 0.351622 Ga\n0.399323 0.609943 0.037523 Ga\n0.076523 0.085732 0.512490 Ga\n0.329105 0.578943 0.590048 Ga\n0.064897 0.277231 0.426825 Ga\n0.810202 0.542269 0.798544 Ga\n0.337924 0.459189 0.181311 Ga\n0.374602 0.913000 0.790846 Ga\n0.772225 0.573476 0.984168 Ga\n0.174799 0.873196 0.571643 Ga\n0.169020 0.205785 0.617589 Ga\n0.894068 0.973380 0.627248 Ga\n0.020479 0.569776 0.759553 Ga\n0.638641 0.957283 0.648336 Ga\n0.203400 0.006639 0.691492 Ga\n0.384436 0.784305 0.134847 Ga\n0.819759 0.589694 0.164586 Ga\n0.603781 0.610196 0.881579 Ga\n0.662223 0.822905 0.828728 Ga\n0.270377 0.653640 0.254189 Ga\n0.856025 0.812238 0.525546 Ga\n0.008451 0.394103 0.115567 Ga\n0.883454 0.630706 0.346708 Ga\n0.614895 0.027958 0.447261 Ga\n0.973824 0.217115 0.233325 Ga\n0.082413 0.938550 0.395659 Ga\n0.198506 0.340668 0.265248 Ga\n0.166668 0.404747 0.507831 Ga\n0.195999 0.463004 0.689746 Ga\n0.904346 0.724094 0.844736 Ga\n0.993220 0.770102 0.663221 Ga\n0.103880 0.733095 0.369468 Ga\n0.989233 0.745392 0.140679 Ga\n0.872397 0.850997 0.318931 Ga\n0.613981 0.631421 0.108207 Ga\n0.574224 0.685094 0.305509 Ga\n0.832859 0.022111 0.420803 Ga\n0.981794 0.011872 0.230087 Ga\n0.589862 0.836933 0.082947 Ga\n0.484951 0.789512 0.942278 Ga\n0.147897 0.574746 0.130694 Ga\n0.026178 0.938818 0.753030 Ga\n0.160649 0.137284 0.300841 Ga\n0.395299 0.631849 0.402043 Ga\n0.741111 0.772628 0.221647 Ga\n0.976940 0.593969 0.998237 Ga\n0.491967 0.255641 0.670835 N\n0.965947 0.007426 0.484189 N\n0.635056 0.127426 0.183515 N\n0.176271 0.929275 0.115239 N\n0.846436 0.282219 0.554688 N\n0.357130 0.123682 0.495024 N\n0.587993 0.356882 0.124367 N\n0.419523 0.337854 0.454328 N\n0.070294 0.171193 0.951371 N\n0.963976 0.459283 0.575204 N\n0.373620 0.114471 0.412837 N\n0.424046 0.229635 0.723032 N\n0.651372 0.413127 0.479517 N\n0.642129 0.041804 0.197816 N\n0.802407 0.218253 0.545539 N\n0.417481 0.637543 0.684950 N\n0.267508 0.922851 0.104216 N\n0.707133 0.199968 0.776799 N\n0.210351 0.699591 0.869021 N\n0.824651 0.270621 0.993617 N\n0.474863 0.337156 0.384251 N\n0.603718 0.371264 0.039029 N\n0.433927 0.812537 0.683227 N\n0.681022 0.478589 0.423418 N\n0.090839 0.450235 0.209634 N\n0.824493 0.274022 0.264801 N\n0.830227 0.944055 0.917627 N\n0.794596 0.372349 0.245055 N\n0.863671 0.436315 0.211840 N\n0.671454 0.691380 0.567315 N\n0.658404 0.610501 0.601885 N\n0.548266 0.109275 0.950325 N\n0.028805 0.103653 0.948948 N\n0.298447 0.141991 0.964384 N\n0.996564 0.249929 0.736981 N\n0.823624 0.959513 0.997781 N\n0.923383 0.291972 0.765454 N\n0.434391 0.946302 0.270303 N\n0.083863 0.935124 0.123737 N\n0.290107 0.201414 0.013941 N\n0.208480 0.779457 0.883851 N\n0.897093 0.520517 0.566912 N\n0.787894 0.198842 0.997507 N\n0.759022 0.703507 0.864301 N\n0.527428 0.183886 0.976726 N\n0.772802 0.943232 0.563013 N\n0.709606 0.122471 0.756569 N\n0.456289 0.912922 0.349609 N\n0.984275 0.733662 0.294779 N\n0.423872 0.725600 0.683730 N\n",
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{
"id": "mp-1180153",
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"structure_string": "Na1 V3 S2 O14\n1.0\n6.241505 -3.529608 0.000000\n6.241505 3.529608 0.000000\n4.245490 0.000000 5.778437\nNa V S O\n1 3 2 14\ndirect\n0.000000 0.000000 0.000000 Na\n0.500000 0.958361 0.041639 V\n0.041639 0.500000 0.958361 V\n0.958361 0.041639 0.500000 V\n0.695573 0.695573 0.695573 S\n0.304427 0.304427 0.304427 S\n0.615011 0.615011 0.615011 O\n0.384989 0.384989 0.384989 O\n0.495104 0.840225 0.845274 O\n0.845274 0.495104 0.840225 O\n0.840225 0.845274 0.495104 O\n0.504896 0.154726 0.159775 O\n0.159775 0.504896 0.154726 O\n0.154726 0.159775 0.504896 O\n0.733202 0.730849 0.105281 O\n0.105281 0.733202 0.730849 O\n0.730849 0.105281 0.733202 O\n0.269151 0.266798 0.894719 O\n0.894719 0.269151 0.266798 O\n0.266798 0.894719 0.269151 O\n",
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{
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"structure_string": "Sr4 Ca4 Co6 Cu2 O24\n1.0\n7.719529 0.000000 0.000000\n0.000000 7.676871 0.000000\n0.000000 0.032746 7.684366\nSr Ca Co Cu O\n4 4 6 2 24\ndirect\n0.000000 0.249539 0.750801 Sr\n0.500000 0.249463 0.750522 Sr\n0.500000 0.249625 0.249621 Sr\n0.000000 0.750797 0.248999 Sr\n0.000000 0.751456 0.751469 Ca\n0.500000 0.751283 0.752184 Ca\n0.000000 0.248947 0.248507 Ca\n0.500000 0.751428 0.247668 Ca\n0.249940 0.502286 0.000055 Co\n0.750060 0.502286 0.000055 Co\n0.250001 0.998443 0.499875 Co\n0.749999 0.998443 0.499875 Co\n0.249867 0.501508 0.499920 Co\n0.750133 0.501508 0.499920 Co\n0.250001 0.000099 0.000048 Cu\n0.749999 0.000099 0.000048 Cu\n0.249892 0.992195 0.744146 O\n0.750108 0.992195 0.744146 O\n0.250172 0.506958 0.747308 O\n0.749828 0.506958 0.747308 O\n0.250245 0.998476 0.255887 O\n0.749755 0.998476 0.255887 O\n0.250283 0.502601 0.252830 O\n0.749717 0.502601 0.252830 O\n0.246865 0.256779 0.003423 O\n0.753135 0.256779 0.003423 O\n0.252576 0.744898 0.997054 O\n0.747424 0.744898 0.997054 O\n0.247554 0.252740 0.497497 O\n0.752446 0.252740 0.497497 O\n0.252034 0.747133 0.502070 O\n0.747966 0.747133 0.502070 O\n0.000000 0.997313 0.999630 O\n0.500000 0.986860 0.000330 O\n0.000000 0.502987 0.999572 O\n0.500000 0.506341 0.999995 O\n0.000000 0.997771 0.500245 O\n0.500000 0.990458 0.500015 O\n0.000000 0.502932 0.500424 O\n0.500000 0.504568 0.499792 O\n",
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{
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"structure_string": "Cs4 Te4\n1.0\n5.104116 0.000000 0.000000\n0.000000 6.323351 0.000000\n0.000000 0.000000 11.822445\nCs Te\n4 4\ndirect\n0.500000 0.822000 0.364206 Cs\n0.500000 0.178000 0.635794 Cs\n0.500000 0.322000 0.135794 Cs\n0.500000 0.678000 0.864206 Cs\n0.000000 0.364709 0.404641 Te\n0.000000 0.635291 0.595359 Te\n0.000000 0.864709 0.095359 Te\n0.000000 0.135291 0.904641 Te\n",
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{
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"chemical_system": "Br-In",
"density": 4.3990384636108475,
"density_atomic": 0.02804786461376855,
"volume": 3422.7204574024545,
"volume_molar": 21.47094205896788,
"formula_full": "In40 Br56",
"formula_reduced": "In5Br7",
"formula_anonymous": "A5B7",
"energy": -301.84838745,
"energy_per_atom": -3.1442540359375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -271.94438745,
"band_gap": 2.1487,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.4320688,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:47.640000Z",
"spacegroup": 9
}
]
}