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{
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{
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{
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"structure_string": "Li7 Mn4 Co1 O12\n1.0\n5.045340 0.000000 0.000000\n0.756478 6.437314 0.000000\n1.129960 0.560588 6.703956\nLi Mn Co O\n7 4 1 12\ndirect\n0.753687 0.749745 0.742585 Li\n0.763064 0.422081 0.102107 Li\n0.248387 0.907177 0.582136 Li\n0.245367 0.588166 0.914771 Li\n0.746235 0.078465 0.407018 Li\n0.239835 0.254863 0.252345 Li\n0.999490 0.666383 0.334312 Li\n0.004064 0.994030 0.010296 Mn\n0.501199 0.505740 0.487931 Mn\n0.999539 0.339506 0.655957 Mn\n0.497638 0.165902 0.836501 Mn\n0.509470 0.828201 0.177190 Co\n0.862597 0.729552 0.039419 O\n0.846073 0.379820 0.381516 O\n0.359013 0.891673 0.879069 O\n0.395642 0.554894 0.228333 O\n0.873407 0.054043 0.736069 O\n0.358024 0.228876 0.536829 O\n0.612128 0.779145 0.459737 O\n0.622379 0.446713 0.765950 O\n0.138410 0.952368 0.258550 O\n0.139119 0.607339 0.623721 O\n0.647514 0.102276 0.126436 O\n0.137718 0.273045 0.961221 O\n",
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{
"id": "mp-1110935",
"created_at": "2022-09-04T14:39:16.485349Z",
"structure_string": "K2 Na1 Ce1 Br6\n1.0\n0.000000 5.782577 5.782577\n5.782577 0.000000 5.782577\n5.782577 5.782577 0.000000\nK Na Ce Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Ce\n0.750364 0.249636 0.249636 Br\n0.249636 0.249636 0.750364 Br\n0.249636 0.750364 0.750364 Br\n0.249636 0.750364 0.249636 Br\n0.750364 0.249636 0.750364 Br\n0.750364 0.750364 0.249636 Br\n",
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{
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{
"id": "mp-574430",
"created_at": "2022-09-04T14:39:12.175115Z",
"structure_string": "Ba2 U2 I12\n1.0\n7.292690 4.179437 0.000000\n-7.292690 4.179437 0.000000\n0.000000 3.000497 15.058469\nBa U I\n2 2 12\ndirect\n0.169494 0.334346 0.996670 Ba\n0.334346 0.169494 0.496670 Ba\n0.666665 0.840450 0.498991 U\n0.840450 0.666665 0.998991 U\n0.592945 0.715402 0.882364 I\n0.715402 0.592945 0.382364 I\n0.888519 0.428181 0.875217 I\n0.611000 0.076210 0.621357 I\n0.428181 0.888519 0.375217 I\n0.000508 0.189579 0.387058 I\n0.189579 0.000508 0.887058 I\n0.915294 0.799549 0.617688 I\n0.076210 0.611000 0.121357 I\n0.500631 0.331226 0.115255 I\n0.331226 0.500631 0.615255 I\n0.799549 0.915294 0.117688 I\n",
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{
"id": "mp-1221893",
"created_at": "2022-09-04T14:48:29.611503Z",
"structure_string": "Mn2 Co1 Ni1 Sb2\n1.0\n7.082551 -2.133594 0.000000\n7.082551 2.133594 0.000000\n6.439813 0.000000 3.639170\nMn Co Ni Sb\n2 1 1 2\ndirect\n0.749329 0.749329 0.749329 Mn\n0.250650 0.250650 0.250650 Mn\n0.999804 0.999804 0.999804 Co\n0.500122 0.500122 0.500122 Ni\n0.124370 0.124370 0.124370 Sb\n0.625724 0.625724 0.625724 Sb\n",
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{
"id": "mp-1212844",
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"structure_string": "Er3 Co6 Sn5\n1.0\n-4.313058 0.000000 0.000000\n-2.156529 -4.799573 6.145578\n-2.156529 4.799573 6.145578\nEr Co Sn\n3 6 5\ndirect\n0.000000 0.000000 0.000000 Er\n0.682932 0.317068 0.317068 Er\n0.317068 0.682932 0.682932 Er\n0.500000 0.304224 0.695776 Co\n0.500000 0.695776 0.304224 Co\n0.892009 0.834677 0.381305 Co\n0.107991 0.165323 0.618695 Co\n0.892009 0.381305 0.834677 Co\n0.107991 0.618695 0.165323 Co\n0.676789 0.980930 0.665492 Sn\n0.323211 0.019070 0.334508 Sn\n0.676789 0.665492 0.980930 Sn\n0.323211 0.334508 0.019070 Sn\n0.000000 0.500000 0.500000 Sn\n",
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{
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"created_at": "2022-09-04T14:39:07.915910Z",
"structure_string": "Ca4 Si3 B5 O20\n1.0\n4.955114 0.000000 0.000000\n-0.018128 7.640013 0.000000\n-0.315607 -0.005689 9.462860\nCa Si B O\n4 3 5 20\ndirect\n0.997504 0.378724 0.824161 Ca\n0.002697 0.884913 0.673530 Ca\n0.003880 0.610503 0.174041 Ca\n0.995254 0.118845 0.332609 Ca\n0.524857 0.743370 0.910732 Si\n0.530251 0.755860 0.413954 Si\n0.471340 0.256483 0.085840 Si\n0.548056 0.099904 0.820609 B\n0.442253 0.590623 0.667851 B\n0.433001 0.906572 0.169650 B\n0.559588 0.398967 0.337573 B\n0.494424 0.252056 0.587187 B\n0.269752 0.127991 0.558678 O\n0.765765 0.606615 0.950293 O\n0.761425 0.898391 0.454506 O\n0.243014 0.401741 0.047177 O\n0.255244 0.100192 0.800012 O\n0.735420 0.602288 0.695344 O\n0.728193 0.901244 0.196462 O\n0.267187 0.394549 0.309514 O\n0.358403 0.406684 0.649430 O\n0.657709 0.919851 0.839409 O\n0.671652 0.578214 0.352782 O\n0.321840 0.081933 0.149076 O\n0.642236 0.206367 0.945032 O\n0.348578 0.704222 0.550809 O\n0.352288 0.792336 0.049896 O\n0.638124 0.288000 0.458096 O\n0.681329 0.175579 0.695154 O\n0.300893 0.657874 0.794958 O\n0.301298 0.832532 0.297660 O\n0.696542 0.326576 0.207975 O\n",
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"formula_full": "Ca4 Si3 B5 O20",
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{
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"structure_string": "Na2 Mn2 O4\n1.0\n-3.150845 3.159657 0.242856\n0.347010 3.163652 4.362790\n3.162796 3.171910 -0.246961\nNa Mn O\n2 2 4\ndirect\n0.374953 0.750731 0.621287 Na\n0.627636 0.246267 0.375750 Na\n0.124751 0.249256 0.872303 Mn\n0.876225 0.748719 0.122727 Mn\n0.907451 0.685828 0.658877 O\n0.661052 0.185926 0.906239 O\n0.346435 0.812080 0.090989 O\n0.095018 0.312197 0.346222 O\n",
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{
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"structure_string": "Ba4 Fe8 F28\n1.0\n11.130567 0.000000 0.000000\n0.000000 5.585900 0.000000\n0.000000 0.712262 9.198054\nBa Fe F\n4 8 28\ndirect\n0.669082 0.771917 0.542285 Ba\n0.330918 0.228083 0.457715 Ba\n0.169082 0.228083 0.957715 Ba\n0.830918 0.771917 0.042285 Ba\n0.063634 0.816763 0.616467 Fe\n0.936366 0.183237 0.383533 Fe\n0.563634 0.183237 0.883533 Fe\n0.436366 0.816763 0.116467 Fe\n0.379239 0.693334 0.735505 Fe\n0.620761 0.306666 0.264495 Fe\n0.879239 0.306666 0.764495 Fe\n0.120761 0.693334 0.235505 Fe\n0.899740 0.859804 0.509105 F\n0.100260 0.140196 0.490895 F\n0.399740 0.140196 0.990895 F\n0.600260 0.859804 0.009105 F\n0.284755 0.407700 0.715705 F\n0.715245 0.592300 0.284295 F\n0.784755 0.592300 0.784295 F\n0.215245 0.407700 0.215705 F\n0.484076 0.986791 0.721563 F\n0.515924 0.013209 0.278437 F\n0.984076 0.013209 0.778437 F\n0.015924 0.986791 0.221563 F\n0.028810 0.496152 0.747521 F\n0.971190 0.503848 0.252479 F\n0.528810 0.503848 0.752479 F\n0.471190 0.496152 0.247521 F\n0.235603 0.899039 0.714248 F\n0.764397 0.100961 0.285752 F\n0.735603 0.100961 0.785752 F\n0.264397 0.899039 0.214248 F\n0.403617 0.716895 0.524332 F\n0.596383 0.283105 0.475668 F\n0.903617 0.283105 0.975668 F\n0.096383 0.716895 0.024332 F\n0.354989 0.655903 0.946251 F\n0.645011 0.344097 0.053749 F\n0.854989 0.344097 0.553749 F\n0.145011 0.655903 0.446251 F\n",
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"energy_per_atom": -6.32790927825,
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"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -222.13237113,
"band_gap": 1.8117,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 35.9990748,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:30.977000Z",
"spacegroup": 14
},
{
"id": "mp-756262",
"created_at": "2022-09-04T14:39:09.329734Z",
"structure_string": "K4 Li16 Cr4 O20\n1.0\n-0.980029 2.655811 4.841448\n-7.338310 -5.825011 -0.168797\n8.285357 -3.135196 5.240562\nK Li Cr O\n4 16 4 20\ndirect\n0.526078 0.916466 0.329261 K\n0.026077 0.416513 0.829253 K\n0.973959 0.583471 0.170714 K\n0.473970 0.083528 0.670747 K\n0.338723 0.778735 0.863687 Li\n0.838701 0.278752 0.363697 Li\n0.161289 0.721263 0.636310 Li\n0.661286 0.221260 0.136299 Li\n0.606696 0.939560 0.064295 Li\n0.106719 0.439570 0.564303 Li\n0.893279 0.560435 0.435702 Li\n0.393300 0.060441 0.935697 Li\n0.363987 0.265199 0.352110 Li\n0.863972 0.765178 0.852105 Li\n0.136027 0.234818 0.147887 Li\n0.636018 0.734796 0.647891 Li\n0.528171 0.650236 0.025452 Li\n0.028181 0.150241 0.525449 Li\n0.971819 0.849758 0.474546 Li\n0.471829 0.349760 0.974550 Li\n0.570960 0.438620 0.658977 Cr\n0.429011 0.561383 0.341121 Cr\n0.070958 0.938633 0.158924 Cr\n0.929044 0.061393 0.841067 Cr\n0.367772 0.591405 0.679006 O\n0.867754 0.091412 0.179018 O\n0.132238 0.908592 0.820976 O\n0.632242 0.408603 0.320994 O\n0.337276 0.086574 0.146765 O\n0.837265 0.586545 0.646737 O\n0.162702 0.413429 0.353250 O\n0.662721 0.913432 0.853229 O\n0.288295 0.784671 0.056693 O\n0.788312 0.284649 0.556678 O\n0.211679 0.715340 0.443313 O\n0.711704 0.215336 0.943318 O\n0.331697 0.284048 0.554245 O\n0.831748 0.784058 0.054267 O\n0.168264 0.215939 0.945733 O\n0.668246 0.715946 0.445743 O\n0.039386 0.950933 0.331849 O\n0.539437 0.450942 0.831769 O\n0.460598 0.549070 0.168219 O\n0.960611 0.049069 0.668152 O\n",
"nsites": 44,
"nelements": 4,
"elements": [
"K",
"Li",
"Cr",
"O"
],
"chemical_system": "Cr-K-Li-O",
"density": 2.787134418932314,
"density_atomic": 0.09284619564274711,
"volume": 473.9020236144394,
"volume_molar": 6.486147028761359,
"formula_full": "K4 Li16 Cr4 O20",
"formula_reduced": "KLi4CrO5",
"formula_anonymous": "ABC4D5",
"energy": -262.21472073,
"energy_per_atom": -5.959425471136364,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -240.47872073,
"band_gap": 1.0179,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.89e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:39.621000Z",
"spacegroup": 2
}
]
}