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{
"id": "mp-1201593",
"created_at": "2022-09-04T14:46:22.324459Z",
"structure_string": "Sb4 H84 C30 Br18 N18\n1.0\n11.199490 0.000000 0.000000\n1.097515 12.462664 0.000000\n0.505909 4.952500 14.648769\nSb H C Br N\n4 84 30 18 18\ndirect\n0.754107 0.415349 0.825060 Sb\n0.245893 0.584651 0.174940 Sb\n0.784036 0.201895 0.684111 Sb\n0.215964 0.798105 0.315889 Sb\n0.582009 0.451693 0.270659 H\n0.417991 0.548307 0.729341 H\n0.503513 0.362835 0.233357 H\n0.496487 0.637165 0.766643 H\n0.976791 0.727706 0.515376 H\n0.023209 0.272294 0.484624 H\n0.908430 0.601005 0.546301 H\n0.091570 0.398995 0.453699 H\n0.916144 0.868014 0.165328 H\n0.083856 0.131986 0.834672 H\n0.986963 0.816547 0.084802 H\n0.013037 0.183453 0.915198 H\n0.547324 0.169575 0.301589 H\n0.452676 0.830425 0.698411 H\n0.514404 0.205181 0.182837 H\n0.485596 0.794819 0.817163 H\n0.610962 0.082927 0.238104 H\n0.389038 0.917073 0.761896 H\n0.829780 0.273149 0.114834 H\n0.170220 0.726851 0.885166 H\n0.832535 0.126777 0.183927 H\n0.167465 0.873223 0.816073 H\n0.723312 0.188262 0.095267 H\n0.276688 0.811738 0.904733 H\n0.711315 0.555239 0.175443 H\n0.288685 0.444761 0.824557 H\n0.769654 0.514643 0.289425 H\n0.230346 0.485357 0.710575 H\n0.868931 0.540387 0.193719 H\n0.131069 0.459613 0.806281 H\n0.897354 0.233916 0.278868 H\n0.102646 0.766084 0.721132 H\n0.968374 0.340470 0.189801 H\n0.031626 0.659530 0.810199 H\n0.948307 0.353494 0.300576 H\n0.051693 0.646506 0.699424 H\n0.894400 0.832251 0.617603 H\n0.105600 0.167749 0.382397 H\n0.945881 0.919102 0.508097 H\n0.054119 0.080898 0.491903 H\n0.826077 0.970938 0.566996 H\n0.173923 0.029062 0.433004 H\n0.649065 0.903999 0.402857 H\n0.350935 0.096001 0.597143 H\n0.627104 0.973565 0.487410 H\n0.372896 0.026435 0.512590 H\n0.745829 0.008508 0.406302 H\n0.254171 0.991492 0.593698 H\n0.802663 0.586460 0.428034 H\n0.197337 0.413540 0.571966 H\n0.726395 0.513229 0.531275 H\n0.273605 0.486771 0.468725 H\n0.643949 0.579088 0.428476 H\n0.356051 0.420912 0.571524 H\n0.574747 0.775634 0.556049 H\n0.425253 0.224366 0.443951 H\n0.517257 0.756161 0.455397 H\n0.482743 0.243839 0.544603 H\n0.541068 0.638989 0.557593 H\n0.458932 0.361011 0.442407 H\n0.790554 0.751019 0.259519 H\n0.209446 0.248981 0.740481 H\n0.733155 0.893960 0.242713 H\n0.266845 0.106040 0.757287 H\n0.632755 0.784622 0.264759 H\n0.367245 0.215378 0.735241 H\n0.592326 0.915829 0.019924 H\n0.407674 0.084171 0.980076 H\n0.515643 0.827903 0.117386 H\n0.484357 0.172097 0.882614 H\n0.564342 0.959731 0.117662 H\n0.435658 0.040269 0.882338 H\n0.938887 0.911350 0.938245 H\n0.061113 0.088650 0.061755 H\n0.944413 0.771836 0.927828 H\n0.055587 0.228164 0.072172 H\n0.843171 0.884414 0.860051 H\n0.156829 0.115586 0.139949 H\n0.642335 0.719151 0.034277 H\n0.357665 0.280849 0.965723 H\n0.645118 0.808138 0.917598 H\n0.354882 0.191862 0.082402 H\n0.744529 0.683385 0.955104 H\n0.255471 0.316615 0.044896 H\n0.688961 0.335337 0.228507 C\n0.311039 0.664663 0.771493 C\n0.584581 0.170546 0.234996 C\n0.415419 0.829454 0.765004 C\n0.774693 0.203470 0.148851 C\n0.225307 0.796530 0.851149 C\n0.783607 0.506066 0.221015 C\n0.216393 0.493934 0.778985 C\n0.907814 0.324667 0.249169 C\n0.092186 0.675333 0.750831 C\n0.791843 0.744398 0.507393 C\n0.208157 0.255602 0.492607 C\n0.867080 0.895595 0.552552 C\n0.132920 0.104405 0.447448 C\n0.694485 0.938777 0.448127 C\n0.305515 0.061223 0.551873 C\n0.720303 0.586566 0.468380 C\n0.279697 0.413434 0.531620 C\n0.575747 0.718673 0.515150 C\n0.424253 0.281327 0.484850 C\n0.801337 0.830765 0.079193 C\n0.198663 0.169235 0.920807 C\n0.716488 0.814568 0.230173 C\n0.283512 0.185432 0.769827 C\n0.586947 0.885978 0.094486 C\n0.413053 0.114022 0.905513 C\n0.885896 0.847544 0.927224 C\n0.114104 0.152456 0.072776 C\n0.700083 0.753777 0.975279 C\n0.299917 0.246223 0.024721 C\n0.586168 0.407923 0.949442 Br\n0.413832 0.592077 0.050558 Br\n0.939026 0.390603 0.671327 Br\n0.060974 0.609397 0.328673 Br\n0.927711 0.424667 0.935774 Br\n0.072289 0.575333 0.064226 Br\n0.573577 0.372233 0.693651 Br\n0.426423 0.627767 0.306349 Br\n0.720743 0.646416 0.754579 Br\n0.279257 0.353584 0.245421 Br\n0.783182 0.161045 0.888819 Br\n0.216818 0.838955 0.111181 Br\n0.638157 0.033580 0.705452 Br\n0.361843 0.966420 0.294548 Br\n0.784700 0.254125 0.498728 Br\n0.215300 0.745875 0.501272 Br\n0.989729 0.061666 0.702281 Br\n0.010271 0.938334 0.297719 Br\n0.584658 0.382484 0.249711 N\n0.415342 0.617516 0.750289 N\n0.690628 0.234406 0.213218 N\n0.309372 0.765594 0.786782 N\n0.790441 0.387532 0.224720 N\n0.209559 0.612468 0.775280 N\n0.899981 0.687221 0.525603 N\n0.100019 0.312779 0.474397 N\n0.777477 0.852508 0.508524 N\n0.222523 0.147492 0.491476 N\n0.699093 0.693226 0.488682 N\n0.300907 0.306774 0.511318 N\n0.908669 0.843686 0.109132 N\n0.091331 0.156314 0.890868 N\n0.703237 0.831178 0.132960 N\n0.296763 0.168822 0.867040 N\n0.791887 0.817742 0.996438 N\n0.208113 0.182258 0.003562 N\n",
"nsites": 154,
"nelements": 5,
"elements": [
"Sb",
"H",
"C",
"Br",
"N"
],
"chemical_system": "Br-C-H-N-Sb",
"density": 2.1298115376164874,
"density_atomic": 0.0753200253638784,
"volume": 2044.6089769090086,
"volume_molar": 7.99540458318548,
"formula_full": "Sb4 H84 C30 Br18 N18",
"formula_reduced": "Sb2H42C15(BrN)9",
"formula_anonymous": "A2B9C9D15E42",
"energy": -803.85569709,
"energy_per_atom": -5.219842188896104,
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"band_gap": 2.879,
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"is_magnetic": false,
"total_magnetization": 0.0005715,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:34.873000Z",
"spacegroup": 2
},
{
"id": "mp-684923",
"created_at": "2022-09-04T14:44:31.424457Z",
"structure_string": "Cu75 Se78\n1.0\n14.425585 -0.007231 0.000000\n-7.219050 12.483680 0.000000\n0.000000 0.000000 17.341735\nCu Se\n75 78\ndirect\n0.128467 0.948900 0.390449 Cu\n0.128467 0.948900 0.109551 Cu\n0.025413 0.589743 0.606551 Cu\n0.025413 0.589743 0.893449 Cu\n0.255883 0.896172 0.890636 Cu\n0.255883 0.896172 0.609364 Cu\n0.206543 0.722002 0.750000 Cu\n0.204124 0.718173 0.387306 Cu\n0.204124 0.718173 0.112694 Cu\n0.103803 0.359986 0.606491 Cu\n0.103803 0.359986 0.893509 Cu\n0.100286 0.360043 0.250000 Cu\n0.050514 0.178901 0.106652 Cu\n0.053541 0.178341 0.750000 Cu\n0.050514 0.178901 0.393348 Cu\n0.329386 0.668597 0.250000 Cu\n0.333292 0.666983 0.893526 Cu\n0.333292 0.666983 0.606474 Cu\n0.281392 0.486380 0.393119 Cu\n0.282213 0.487293 0.750000 Cu\n0.281392 0.486380 0.106881 Cu\n0.563730 0.974443 0.606393 Cu\n0.563730 0.974443 0.893607 Cu\n0.561983 0.975333 0.250000 Cu\n0.512849 0.794767 0.750000 Cu\n0.513236 0.795815 0.106843 Cu\n0.513236 0.795815 0.393157 Cu\n0.177588 0.124443 0.250000 Cu\n0.179392 0.128175 0.609469 Cu\n0.179392 0.128175 0.890531 Cu\n0.410515 0.435903 0.250000 Cu\n0.410545 0.435774 0.606562 Cu\n0.410545 0.435774 0.893438 Cu\n0.359529 0.255741 0.106740 Cu\n0.355214 0.253780 0.750000 Cu\n0.359529 0.255741 0.393260 Cu\n0.640475 0.743693 0.606572 Cu\n0.640475 0.743693 0.893428 Cu\n0.641745 0.743709 0.250000 Cu\n0.589379 0.564365 0.393273 Cu\n0.589542 0.564087 0.750000 Cu\n0.589379 0.564365 0.106727 Cu\n0.820751 0.871636 0.106570 Cu\n0.820751 0.871636 0.393430 Cu\n0.823160 0.870466 0.750000 Cu\n0.485706 0.200637 0.250000 Cu\n0.485917 0.204011 0.893289 Cu\n0.485917 0.204011 0.606711 Cu\n0.435644 0.025136 0.390575 Cu\n0.435644 0.025136 0.109425 Cu\n0.432648 0.023381 0.750000 Cu\n0.718315 0.513739 0.893478 Cu\n0.721338 0.514725 0.250000 Cu\n0.718315 0.513739 0.606522 Cu\n0.667064 0.333593 0.393156 Cu\n0.667064 0.333593 0.106844 Cu\n0.666839 0.333853 0.750000 Cu\n0.950657 0.819625 0.250000 Cu\n0.949509 0.820634 0.609398 Cu\n0.949509 0.820634 0.890602 Cu\n0.898524 0.644389 0.750000 Cu\n0.897109 0.640682 0.390578 Cu\n0.897109 0.640682 0.109422 Cu\n0.795615 0.282029 0.606589 Cu\n0.795615 0.282029 0.893411 Cu\n0.798837 0.284766 0.250000 Cu\n0.743804 0.103753 0.393384 Cu\n0.743804 0.103753 0.106616 Cu\n0.743283 0.102357 0.750000 Cu\n0.974716 0.410198 0.750000 Cu\n0.974954 0.410819 0.109486 Cu\n0.974954 0.410819 0.390514 Cu\n0.872000 0.050933 0.606734 Cu\n0.872000 0.050933 0.893266 Cu\n0.871664 0.051266 0.250000 Cu\n0.131630 0.946565 0.250000 Se\n0.076232 0.769145 0.070788 Se\n0.076232 0.769145 0.429212 Se\n0.076845 0.769255 0.568936 Se\n0.076845 0.769255 0.931064 Se\n0.025878 0.589732 0.750000 Se\n0.251406 0.899731 0.750000 Se\n0.203048 0.718963 0.250000 Se\n0.154097 0.539785 0.428886 Se\n0.154097 0.539785 0.071114 Se\n0.153709 0.538771 0.568558 Se\n0.153709 0.538771 0.931442 Se\n0.102443 0.358149 0.750000 Se\n0.384124 0.846386 0.931284 Se\n0.051863 0.180262 0.250000 Se\n0.384124 0.846386 0.568716 Se\n0.383307 0.845378 0.429096 Se\n0.383307 0.845378 0.070904 Se\n0.000643 0.999781 0.069298 Se\n0.000312 0.999718 0.570280 Se\n0.332661 0.666802 0.750000 Se\n0.282920 0.488020 0.250000 Se\n0.563254 0.974469 0.750000 Se\n0.230900 0.307006 0.569947 Se\n0.230900 0.307006 0.930053 Se\n0.230954 0.307029 0.069769 Se\n0.230954 0.307029 0.430231 Se\n0.513135 0.794580 0.250000 Se\n0.177205 0.120894 0.750000 Se\n0.461189 0.615173 0.569748 Se\n0.461189 0.615173 0.930252 Se\n0.461317 0.615589 0.069909 Se\n0.461317 0.615589 0.430091 Se\n0.410004 0.435087 0.750000 Se\n0.692262 0.923595 0.569712 Se\n0.692262 0.923595 0.930288 Se\n0.358704 0.256091 0.250000 Se\n0.693303 0.923986 0.429918 Se\n0.693303 0.923986 0.070082 Se\n0.306149 0.075393 0.930066 Se\n0.306149 0.075393 0.569934 Se\n0.641635 0.743871 0.750000 Se\n0.307511 0.076033 0.430325 Se\n0.307511 0.076033 0.069675 Se\n0.590726 0.563895 0.250000 Se\n0.538862 0.384369 0.930044 Se\n0.538862 0.384369 0.569956 Se\n0.538764 0.384625 0.069641 Se\n0.538764 0.384625 0.430359 Se\n0.821725 0.871704 0.250000 Se\n0.487347 0.205538 0.750000 Se\n0.769828 0.693649 0.569886 Se\n0.769828 0.693649 0.930114 Se\n0.769357 0.691785 0.430306 Se\n0.769357 0.691785 0.069694 Se\n0.428144 0.019327 0.250000 Se\n0.718788 0.513578 0.750000 Se\n0.665586 0.332196 0.250000 Se\n0.615341 0.154467 0.569773 Se\n0.615341 0.154467 0.930227 Se\n0.614364 0.153678 0.430192 Se\n0.956070 0.825503 0.750000 Se\n0.614364 0.153678 0.069808 Se\n0.901381 0.639881 0.250000 Se\n0.846560 0.461676 0.070403 Se\n0.846560 0.461676 0.429597 Se\n0.845966 0.461444 0.930799 Se\n0.845966 0.461444 0.569201 Se\n0.794821 0.282239 0.750000 Se\n0.743204 0.102982 0.250000 Se\n0.977183 0.418036 0.250000 Se\n0.923611 0.231924 0.069989 Se\n0.923611 0.231924 0.430011 Se\n0.924024 0.230721 0.569677 Se\n0.924024 0.230721 0.930323 Se\n0.871484 0.051006 0.750000 Se\n0.000643 0.999781 0.430702 Se\n0.000312 0.999718 0.929720 Se\n",
"nsites": 153,
"nelements": 2,
"elements": [
"Cu",
"Se"
],
"chemical_system": "Cu-Se",
"density": 5.8106014059803615,
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"volume": 3122.070461121729,
"volume_molar": 12.28859331994324,
"formula_full": "Cu75 Se78",
"formula_reduced": "Cu25Se26",
"formula_anonymous": "A25B26",
"energy": -635.24492315,
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"updated_at": "2021-11-28T01:36:45.791000Z",
"spacegroup": 6
},
{
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"structure_string": "Mg76 Ir76\n1.0\n8.146734 -9.297413 0.000000\n8.146734 9.297413 0.000000\n0.000000 0.000000 16.905914\nMg Ir\n76 76\ndirect\n0.391642 0.641717 0.830451 Mg\n0.840072 0.105085 0.837427 Mg\n0.169291 0.625427 0.405425 Mg\n0.330709 0.874573 0.905425 Mg\n0.702292 0.965423 0.231150 Mg\n0.548834 0.548834 0.934222 Mg\n0.762340 0.762340 0.997375 Mg\n0.246801 0.246801 0.823652 Mg\n0.209336 0.454965 0.061269 Mg\n0.202292 0.465423 0.268850 Mg\n0.394915 0.659928 0.337427 Mg\n0.374573 0.830709 0.594575 Mg\n0.539202 0.997282 0.835041 Mg\n0.830709 0.374573 0.594575 Mg\n0.797708 0.534577 0.731150 Mg\n0.105085 0.840072 0.837427 Mg\n0.816406 0.360002 0.075135 Mg\n0.683594 0.139998 0.575135 Mg\n0.951166 0.951166 0.434222 Mg\n0.894915 0.159928 0.162573 Mg\n0.358283 0.608358 0.169549 Mg\n0.790664 0.545035 0.938731 Mg\n0.454965 0.209336 0.061269 Mg\n0.669291 0.125427 0.094575 Mg\n0.237660 0.237660 0.002625 Mg\n0.502718 0.960798 0.335041 Mg\n0.960798 0.502718 0.335041 Mg\n0.340072 0.605085 0.662573 Mg\n0.316406 0.860002 0.424865 Mg\n0.437704 0.437704 0.567542 Mg\n0.545035 0.790664 0.938731 Mg\n0.045035 0.290664 0.561269 Mg\n0.954965 0.709336 0.438731 Mg\n0.085146 0.085146 0.265325 Mg\n0.914854 0.914854 0.734675 Mg\n0.139998 0.683594 0.575135 Mg\n0.034577 0.297708 0.768850 Mg\n0.639998 0.183594 0.924865 Mg\n0.562296 0.562296 0.432458 Mg\n0.874573 0.330709 0.905425 Mg\n0.002718 0.460798 0.164959 Mg\n0.709336 0.954965 0.438731 Mg\n0.659928 0.394915 0.337427 Mg\n0.262340 0.262340 0.502625 Mg\n0.141717 0.891642 0.669549 Mg\n0.746801 0.746801 0.676348 Mg\n0.048834 0.048834 0.565778 Mg\n0.451166 0.451166 0.065778 Mg\n0.608358 0.358283 0.169549 Mg\n0.039202 0.497282 0.664959 Mg\n0.360002 0.816406 0.075135 Mg\n0.497282 0.039202 0.664959 Mg\n0.860002 0.316406 0.424865 Mg\n0.534577 0.797708 0.731150 Mg\n0.858283 0.108358 0.330451 Mg\n0.625427 0.169291 0.405425 Mg\n0.753199 0.753199 0.176348 Mg\n0.108358 0.858283 0.330451 Mg\n0.125427 0.669291 0.094575 Mg\n0.997282 0.539202 0.835041 Mg\n0.737660 0.737660 0.497375 Mg\n0.460798 0.002718 0.164959 Mg\n0.641717 0.391642 0.830451 Mg\n0.465423 0.202292 0.268850 Mg\n0.183594 0.639998 0.924865 Mg\n0.605085 0.340072 0.662573 Mg\n0.937704 0.937704 0.932458 Mg\n0.159928 0.894915 0.162573 Mg\n0.414854 0.414854 0.765325 Mg\n0.062296 0.062296 0.067542 Mg\n0.965423 0.702292 0.231150 Mg\n0.585146 0.585146 0.234675 Mg\n0.290664 0.045035 0.561269 Mg\n0.297708 0.034577 0.768850 Mg\n0.891642 0.141717 0.669549 Mg\n0.253199 0.253199 0.323652 Mg\n0.823630 0.959929 0.086998 Ir\n0.625267 0.769123 0.337759 Ir\n0.616125 0.884813 0.087583 Ir\n0.706270 0.981586 0.713998 Ir\n0.959929 0.823630 0.086998 Ir\n0.793730 0.518414 0.213998 Ir\n0.829561 0.329561 0.250000 Ir\n0.676370 0.540071 0.586998 Ir\n0.874733 0.730877 0.837759 Ir\n0.769123 0.625267 0.337759 Ir\n0.334642 0.334642 0.170025 Ir\n0.883875 0.615187 0.587583 Ir\n0.637266 0.362734 0.500000 Ir\n0.323050 0.823050 0.750000 Ir\n0.170439 0.670439 0.750000 Ir\n0.874153 0.125847 0.500000 Ir\n0.295097 0.017305 0.042170 Ir\n0.318597 0.452053 0.915856 Ir\n0.625847 0.374153 0.000000 Ir\n0.862734 0.137266 0.000000 Ir\n0.517305 0.795097 0.457830 Ir\n0.125847 0.874153 0.500000 Ir\n0.931928 0.931928 0.217999 Ir\n0.834642 0.834642 0.329975 Ir\n0.116125 0.384813 0.412417 Ir\n0.383875 0.115187 0.912417 Ir\n0.452053 0.318597 0.915856 Ir\n0.952053 0.818597 0.584144 Ir\n0.540071 0.676370 0.586998 Ir\n0.018414 0.293730 0.286002 Ir\n0.181403 0.047947 0.415856 Ir\n0.676950 0.176950 0.250000 Ir\n0.047947 0.181403 0.415856 Ir\n0.000000 0.500000 0.500000 Ir\n0.165358 0.165358 0.670025 Ir\n0.431928 0.431928 0.282001 Ir\n0.681403 0.547947 0.084144 Ir\n0.665358 0.665358 0.829975 Ir\n0.547947 0.681403 0.084144 Ir\n0.040071 0.176370 0.913002 Ir\n0.730877 0.874733 0.837759 Ir\n0.204903 0.482695 0.542170 Ir\n0.323630 0.459929 0.413002 Ir\n0.293730 0.018414 0.286002 Ir\n0.795097 0.517305 0.457830 Ir\n0.176950 0.676950 0.250000 Ir\n0.481586 0.206270 0.786002 Ir\n0.125267 0.269123 0.162241 Ir\n0.329561 0.829561 0.250000 Ir\n0.230877 0.374733 0.662241 Ir\n0.017305 0.295097 0.042170 Ir\n0.615187 0.883875 0.587583 Ir\n0.884813 0.616125 0.087583 Ir\n0.982695 0.704903 0.957830 Ir\n0.374733 0.230877 0.662241 Ir\n0.000000 0.500000 0.000000 Ir\n0.500000 0.000000 0.000000 Ir\n0.115187 0.383875 0.912417 Ir\n0.981586 0.706270 0.713998 Ir\n0.384813 0.116125 0.412417 Ir\n0.482695 0.204903 0.542170 Ir\n0.068072 0.068072 0.782001 Ir\n0.206270 0.481586 0.786002 Ir\n0.459929 0.323630 0.413002 Ir\n0.704903 0.982695 0.957830 Ir\n0.818597 0.952053 0.584144 Ir\n0.137266 0.862734 0.000000 Ir\n0.362734 0.637266 0.500000 Ir\n0.518414 0.793730 0.213998 Ir\n0.500000 0.000000 0.500000 Ir\n0.176370 0.040071 0.913002 Ir\n0.374153 0.625847 0.000000 Ir\n0.670439 0.170439 0.750000 Ir\n0.823050 0.323050 0.750000 Ir\n0.568072 0.568072 0.717999 Ir\n0.269123 0.125267 0.162241 Ir\n",
"nsites": 152,
"nelements": 2,
"elements": [
"Mg",
"Ir"
],
"chemical_system": "Ir-Mg",
"density": 10.669655793345468,
"density_atomic": 0.05935116899943725,
"volume": 2561.0279049674864,
"volume_molar": 10.146625351317175,
"formula_full": "Mg76 Ir76",
"formula_reduced": "MgIr",
"formula_anonymous": "AB",
"energy": -843.6985895,
"energy_per_atom": -5.550648615131579,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -843.6985895,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.4383344,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:03.519000Z",
"spacegroup": 64
},
{
"id": "mp-651434",
"created_at": "2022-09-04T14:44:22.079801Z",
"structure_string": "K16 Mn16 Mo24 O96\n1.0\n10.894561 0.000000 0.000000\n0.000000 12.481288 0.000000\n0.000000 0.000000 18.351980\nK Mn Mo O\n16 16 24 96\ndirect\n0.250000 0.500000 0.943955 K\n0.000000 0.496580 0.750000 K\n0.274564 0.151201 0.462060 K\n0.274564 0.848799 0.962060 K\n0.774564 0.151201 0.537940 K\n0.225436 0.151201 0.962060 K\n0.750000 0.500000 0.556045 K\n0.250000 0.500000 0.443955 K\n0.000000 0.503420 0.250000 K\n0.500000 0.496580 0.250000 K\n0.725436 0.151201 0.037940 K\n0.500000 0.503420 0.750000 K\n0.225436 0.848799 0.462060 K\n0.750000 0.500000 0.056045 K\n0.725436 0.848799 0.537940 K\n0.774564 0.848799 0.037940 K\n0.000000 0.833096 0.250000 Mn\n0.500000 0.833096 0.750000 Mn\n0.750000 0.000000 0.714249 Mn\n0.084481 0.324312 0.097040 Mn\n0.000000 0.166904 0.750000 Mn\n0.250000 0.000000 0.785751 Mn\n0.415519 0.675688 0.097040 Mn\n0.500000 0.166904 0.250000 Mn\n0.084481 0.675688 0.597040 Mn\n0.584481 0.675688 0.402960 Mn\n0.584481 0.324312 0.902960 Mn\n0.750000 0.000000 0.214249 Mn\n0.250000 0.000000 0.285751 Mn\n0.415519 0.324312 0.597040 Mn\n0.915519 0.324312 0.402960 Mn\n0.915519 0.675688 0.902960 Mn\n0.219783 0.699567 0.795227 Mo\n0.424053 0.356515 0.087113 Mo\n0.780217 0.699567 0.704773 Mo\n0.547096 0.022796 0.884086 Mo\n0.280217 0.300433 0.795227 Mo\n0.547096 0.977204 0.384086 Mo\n0.075947 0.356515 0.587113 Mo\n0.924053 0.356515 0.912887 Mo\n0.075947 0.643485 0.087113 Mo\n0.424053 0.643485 0.587113 Mo\n0.952904 0.022796 0.384086 Mo\n0.047096 0.022796 0.115914 Mo\n0.575947 0.356515 0.412887 Mo\n0.047096 0.977204 0.615914 Mo\n0.575947 0.643485 0.912887 Mo\n0.219783 0.300433 0.295227 Mo\n0.719783 0.699567 0.204773 Mo\n0.280217 0.699567 0.295227 Mo\n0.924053 0.643485 0.412887 Mo\n0.952904 0.977204 0.884086 Mo\n0.452904 0.977204 0.115914 Mo\n0.452904 0.022796 0.615914 Mo\n0.719783 0.300433 0.704773 Mo\n0.780217 0.300433 0.204773 Mo\n0.059250 0.501244 0.101525 O\n0.772709 0.662744 0.450237 O\n0.803391 0.172554 0.702319 O\n0.392250 0.025630 0.203071 O\n0.036255 0.682945 0.479420 O\n0.392729 0.847306 0.094642 O\n0.618023 0.975003 0.126154 O\n0.938771 0.716355 0.328377 O\n0.463745 0.317055 0.479420 O\n0.675881 0.402416 0.180455 O\n0.606710 0.301484 0.633161 O\n0.803391 0.827446 0.202319 O\n0.892729 0.152694 0.405358 O\n0.824119 0.402416 0.680455 O\n0.648770 0.669143 0.290730 O\n0.559250 0.498756 0.398475 O\n0.088865 0.068784 0.546820 O\n0.536255 0.317055 0.020580 O\n0.963745 0.317055 0.520580 O\n0.561229 0.716355 0.828377 O\n0.411135 0.931216 0.546820 O\n0.324119 0.597584 0.819545 O\n0.393290 0.301484 0.866839 O\n0.588865 0.068784 0.453180 O\n0.963745 0.682945 0.020580 O\n0.036255 0.317055 0.979420 O\n0.851230 0.669143 0.790730 O\n0.911135 0.068784 0.953180 O\n0.607271 0.152694 0.905358 O\n0.175881 0.597584 0.319545 O\n0.227291 0.337256 0.549763 O\n0.648770 0.330857 0.790730 O\n0.324119 0.402416 0.319545 O\n0.881977 0.024997 0.126154 O\n0.196609 0.827446 0.297681 O\n0.381977 0.975003 0.373846 O\n0.175881 0.402416 0.819545 O\n0.196609 0.172554 0.797681 O\n0.061229 0.716355 0.171623 O\n0.893290 0.301484 0.133161 O\n0.107750 0.974370 0.203071 O\n0.727291 0.337256 0.450237 O\n0.536255 0.682945 0.520580 O\n0.106710 0.301484 0.366839 O\n0.881977 0.975003 0.626154 O\n0.893290 0.698516 0.633161 O\n0.061229 0.283645 0.671623 O\n0.351230 0.330857 0.709270 O\n0.107271 0.152694 0.094642 O\n0.911135 0.931216 0.453180 O\n0.940750 0.501244 0.398475 O\n0.607271 0.847306 0.405358 O\n0.588865 0.931216 0.953180 O\n0.148770 0.330857 0.209270 O\n0.727291 0.662744 0.950237 O\n0.393290 0.698516 0.366839 O\n0.411135 0.068784 0.046820 O\n0.772709 0.337256 0.950237 O\n0.938771 0.283645 0.828377 O\n0.303391 0.827446 0.797681 O\n0.107271 0.847306 0.594642 O\n0.892250 0.025630 0.796929 O\n0.303391 0.172554 0.297681 O\n0.118023 0.024997 0.373846 O\n0.148770 0.669143 0.709270 O\n0.438771 0.283645 0.171623 O\n0.463745 0.682945 0.979420 O\n0.272709 0.337256 0.049763 O\n0.607750 0.974370 0.796929 O\n0.088865 0.931216 0.046820 O\n0.392250 0.974370 0.703071 O\n0.440750 0.498756 0.101525 O\n0.440750 0.501244 0.601525 O\n0.559250 0.501244 0.898475 O\n0.606710 0.698516 0.133161 O\n0.392729 0.152694 0.594642 O\n0.607750 0.025630 0.296929 O\n0.696609 0.827446 0.702319 O\n0.940750 0.498756 0.898475 O\n0.118023 0.975003 0.873846 O\n0.106710 0.698516 0.866839 O\n0.272709 0.662744 0.549763 O\n0.851230 0.330857 0.290730 O\n0.696609 0.172554 0.202319 O\n0.059250 0.498756 0.601525 O\n0.824119 0.597584 0.180455 O\n0.107750 0.025630 0.703071 O\n0.381977 0.024997 0.873846 O\n0.892729 0.847306 0.905358 O\n0.227291 0.662744 0.049763 O\n0.351230 0.669143 0.209270 O\n0.675881 0.597584 0.680455 O\n0.438771 0.716355 0.671623 O\n0.561229 0.283645 0.328377 O\n0.618023 0.024997 0.626154 O\n0.892250 0.974370 0.296929 O\n",
"nsites": 152,
"nelements": 4,
"elements": [
"K",
"Mn",
"Mo",
"O"
],
"chemical_system": "K-Mn-Mo-O",
"density": 3.555404569490222,
"density_atomic": 0.06091040979026426,
"volume": 2495.4683530022025,
"volume_molar": 9.886882686779364,
"formula_full": "K16 Mn16 Mo24 O96",
"formula_reduced": "K2Mn2(MoO4)3",
"formula_anonymous": "A2B2C3D12",
"energy": -1224.0378715000002,
"energy_per_atom": -8.052880733552632,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1054.5498715,
"band_gap": 3.0261,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 80.0004988,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:35.016000Z",
"spacegroup": 54
},
{
"id": "mp-720736",
"created_at": "2022-09-04T14:43:33.528175Z",
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"elements": [
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},
{
"id": "mp-532617",
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"formula_full": "Rb16 Yb3 Ti13 P24 O96",
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"updated_at": "2021-11-28T01:39:17.446000Z",
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},
{
"id": "mp-697317",
"created_at": "2022-09-04T14:42:16.287754Z",
"structure_string": "Rb16 Y8 Ti8 P24 O96\n1.0\n10.360345 0.000000 0.000000\n0.000000 10.380566 0.000000\n0.000000 0.032189 20.682808\nRb Y Ti P O\n16 8 8 24 96\ndirect\n0.934263 0.676397 0.713686 Rb\n0.929377 0.678164 0.215856 Rb\n0.792361 0.041892 0.853110 Rb\n0.795064 0.040052 0.352973 Rb\n0.710467 0.453519 0.602565 Rb\n0.707215 0.457837 0.102830 Rb\n0.570995 0.820983 0.964182 Rb\n0.570636 0.818238 0.465559 Rb\n0.434263 0.323603 0.286314 Rb\n0.429377 0.321836 0.784144 Rb\n0.295064 0.959948 0.647027 Rb\n0.292361 0.958108 0.146890 Rb\n0.207215 0.542163 0.897170 Rb\n0.210467 0.546481 0.397435 Rb\n0.070636 0.181762 0.534441 Rb\n0.070995 0.179017 0.035818 Rb\n0.915876 0.833052 0.042149 Y\n0.852396 0.390261 0.423097 Y\n0.585962 0.667570 0.789820 Y\n0.584769 0.667205 0.294898 Y\n0.415876 0.166948 0.957851 Y\n0.352396 0.609739 0.576903 Y\n0.084769 0.332795 0.705102 Y\n0.085962 0.332430 0.210180 Y\n0.918046 0.835507 0.542077 Ti\n0.855575 0.394798 0.927962 Ti\n0.645644 0.101386 0.679616 Ti\n0.643112 0.107244 0.175285 Ti\n0.418046 0.164493 0.457923 Ti\n0.355575 0.605202 0.072038 Ti\n0.145644 0.898614 0.320384 Ti\n0.143112 0.892756 0.824715 Ti\n0.955700 0.006637 0.687051 P\n0.953282 0.012679 0.191644 P\n0.889894 0.720350 0.385836 P\n0.882627 0.704495 0.881141 P\n0.762325 0.364438 0.772927 P\n0.756464 0.364093 0.265448 P\n0.727089 0.117151 0.524029 P\n0.739169 0.133972 0.021666 P\n0.639101 0.799487 0.630300 P\n0.614133 0.794789 0.131927 P\n0.546192 0.489715 0.941530 P\n0.532473 0.472251 0.439922 P\n0.453282 0.987321 0.808356 P\n0.455700 0.993363 0.312949 P\n0.389894 0.279650 0.614164 P\n0.382627 0.295505 0.118859 P\n0.256464 0.635907 0.734552 P\n0.262325 0.635562 0.227073 P\n0.239169 0.866028 0.978334 P\n0.227089 0.882849 0.475971 P\n0.139101 0.200513 0.369700 P\n0.114133 0.205211 0.868073 P\n0.032473 0.527749 0.560078 P\n0.046192 0.510285 0.058470 P\n0.993324 0.643791 0.074611 O\n0.992876 0.674420 0.567176 O\n0.994478 0.805588 0.352737 O\n0.000902 0.781673 0.853851 O\n0.971677 0.919651 0.625511 O\n0.979968 0.919985 0.135582 O\n0.974009 0.454753 0.997795 O\n0.945931 0.462188 0.510459 O\n0.930167 0.578710 0.381383 O\n0.915105 0.556797 0.883105 O\n0.897210 0.392412 0.747060 O\n0.895938 0.395346 0.246653 O\n0.873250 0.765486 0.457525 O\n0.849794 0.755193 0.948276 O\n0.807301 0.990664 0.515129 O\n0.831981 0.021894 0.008823 O\n0.810155 0.014020 0.707149 O\n0.805049 0.016581 0.207020 O\n0.795586 0.223570 0.486560 O\n0.795207 0.255731 0.986552 O\n0.765970 0.336204 0.847615 O\n0.747755 0.315014 0.335550 O\n0.770726 0.729630 0.834423 O\n0.761132 0.743247 0.349953 O\n0.760023 0.779715 0.585976 O\n0.726712 0.770473 0.085334 O\n0.726269 0.158225 0.597182 O\n0.733716 0.162922 0.096018 O\n0.703639 0.244495 0.736847 O\n0.704329 0.254213 0.220496 O\n0.694695 0.483681 0.957334 O\n0.673996 0.481212 0.460661 O\n0.671211 0.478072 0.759528 O\n0.670872 0.483075 0.254197 O\n0.668977 0.745450 0.697180 O\n0.647226 0.743743 0.199384 O\n0.605062 0.102009 0.995974 O\n0.587837 0.094919 0.496470 O\n0.598664 0.943886 0.633873 O\n0.582435 0.943071 0.135278 O\n0.528023 0.041886 0.748389 O\n0.532871 0.056802 0.256381 O\n0.522043 0.582259 0.884868 O\n0.510502 0.539668 0.374435 O\n0.494129 0.723011 0.103082 O\n0.527097 0.727239 0.598124 O\n0.506074 0.853431 0.824282 O\n0.507901 0.859252 0.329300 O\n0.493324 0.356209 0.925389 O\n0.492876 0.325580 0.432824 O\n0.494478 0.194412 0.647263 O\n0.500902 0.218327 0.146149 O\n0.479968 0.080015 0.864418 O\n0.471677 0.080349 0.374489 O\n0.474009 0.545247 0.002205 O\n0.445931 0.537812 0.489541 O\n0.430167 0.421290 0.618617 O\n0.415105 0.443203 0.116895 O\n0.395938 0.604654 0.753347 O\n0.397210 0.607588 0.252940 O\n0.373250 0.234514 0.542475 O\n0.349794 0.244807 0.051724 O\n0.331981 0.978106 0.991177 O\n0.307301 0.009336 0.484871 O\n0.305049 0.983419 0.792980 O\n0.310155 0.985980 0.292851 O\n0.295207 0.744269 0.013448 O\n0.295586 0.776430 0.513440 O\n0.247755 0.684986 0.664450 O\n0.265970 0.663796 0.152385 O\n0.261132 0.256753 0.650047 O\n0.270726 0.270370 0.165577 O\n0.260023 0.220285 0.414024 O\n0.226712 0.229527 0.914666 O\n0.226269 0.841775 0.402818 O\n0.233716 0.837078 0.903982 O\n0.204329 0.745787 0.779504 O\n0.203639 0.755505 0.263153 O\n0.173996 0.518788 0.539339 O\n0.194695 0.516319 0.042666 O\n0.170872 0.516925 0.745803 O\n0.171211 0.521928 0.240472 O\n0.168977 0.254550 0.302820 O\n0.147226 0.256257 0.800616 O\n0.087837 0.905081 0.503530 O\n0.105062 0.897991 0.004026 O\n0.098664 0.056114 0.366127 O\n0.082435 0.056929 0.864722 O\n0.032871 0.943198 0.743619 O\n0.028023 0.958114 0.251611 O\n0.010502 0.460332 0.625565 O\n0.022043 0.417741 0.115132 O\n0.027097 0.272761 0.401876 O\n0.994129 0.276989 0.896918 O\n0.007901 0.140748 0.670700 O\n0.006074 0.146569 0.175718 O\n",
"nsites": 152,
"nelements": 5,
"elements": [
"Rb",
"Y",
"Ti",
"P",
"O"
],
"chemical_system": "O-P-Rb-Ti-Y",
"density": 3.5392602213103537,
"density_atomic": 0.06833431350996436,
"volume": 2224.3583375990993,
"volume_molar": 8.812762506382484,
"formula_full": "Rb16 Y8 Ti8 P24 O96",
"formula_reduced": "Rb2YTi(PO4)3",
"formula_anonymous": "ABC2D3E12",
"energy": -1205.09058536,
"energy_per_atom": -7.928227535263158,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1139.13858536,
"band_gap": 2.3093000000000004,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0018049,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:43.584000Z",
"spacegroup": 4
},
{
"id": "mp-1247606",
"created_at": "2022-09-04T14:48:27.406030Z",
"structure_string": "Sr4 Ca28 Mn28 Cr4 O88\n1.0\n10.871132 -0.033179 -0.070619\n-0.045033 15.621740 -0.001717\n-0.069094 -0.001863 10.846883\nSr Ca Mn Cr O\n4 28 28 4 88\ndirect\n0.002860 0.113477 0.500576 Sr\n0.499572 0.386415 0.999830 Sr\n0.240883 0.387170 0.258604 Sr\n0.232455 0.118697 0.243303 Sr\n0.993958 0.109884 0.007008 Ca\n0.018105 0.628551 0.496861 Ca\n0.016432 0.628796 0.996269 Ca\n0.536653 0.127146 0.483136 Ca\n0.546511 0.126888 0.982278 Ca\n0.521810 0.624973 0.499221 Ca\n0.522888 0.624448 0.997897 Ca\n0.493884 0.392167 0.501372 Ca\n0.494835 0.857189 0.000765 Ca\n0.495174 0.857354 0.501228 Ca\n0.965805 0.387615 0.000746 Ca\n0.964317 0.388387 0.501079 Ca\n0.968844 0.871671 0.007103 Ca\n0.970283 0.873297 0.508919 Ca\n0.233998 0.398300 0.743190 Ca\n0.224266 0.871326 0.254601 Ca\n0.223836 0.870787 0.749737 Ca\n0.740651 0.392877 0.251654 Ca\n0.733554 0.386544 0.750540 Ca\n0.742569 0.861435 0.253439 Ca\n0.741612 0.862443 0.749665 Ca\n0.224689 0.106944 0.733821 Ca\n0.268786 0.630236 0.258500 Ca\n0.269156 0.630109 0.756319 Ca\n0.776532 0.113486 0.248892 Ca\n0.781420 0.121612 0.754443 Ca\n0.772106 0.626105 0.254212 Ca\n0.770786 0.624812 0.756926 Ca\n0.992909 0.992344 0.755736 Mn\n0.002126 0.503918 0.249886 Mn\n0.000432 0.503091 0.749123 Mn\n0.507912 0.983220 0.232508 Mn\n0.508944 0.984298 0.735369 Mn\n0.500074 0.506857 0.251366 Mn\n0.496948 0.505434 0.750720 Mn\n0.245364 0.993456 0.509559 Mn\n0.248982 0.512160 0.004499 Mn\n0.248786 0.507733 0.503380 Mn\n0.745180 0.996330 0.995397 Mn\n0.742275 0.998168 0.497484 Mn\n0.751146 0.504753 0.001801 Mn\n0.748380 0.504779 0.503044 Mn\n0.264299 0.241968 0.470839 Mn\n0.250812 0.753412 0.004759 Mn\n0.251258 0.752042 0.504605 Mn\n0.757484 0.249728 0.004562 Mn\n0.747927 0.251811 0.505790 Mn\n0.750641 0.747268 0.001204 Mn\n0.750477 0.746723 0.502064 Mn\n0.992428 0.255759 0.760073 Mn\n0.002281 0.749607 0.251767 Mn\n0.001764 0.748685 0.750777 Mn\n0.528046 0.257691 0.258399 Mn\n0.514794 0.254161 0.749170 Mn\n0.500271 0.746658 0.253485 Mn\n0.500361 0.746465 0.754141 Mn\n0.992390 0.992318 0.253766 Cr\n0.235141 0.990887 0.009613 Cr\n0.261280 0.234004 0.935746 Cr\n0.979878 0.255003 0.269627 Cr\n0.108140 0.778354 0.106315 O\n0.107603 0.775835 0.605037 O\n0.589238 0.251463 0.097462 O\n0.582363 0.258149 0.584416 O\n0.611070 0.764816 0.112164 O\n0.610306 0.764710 0.612476 O\n0.404711 0.209130 0.354454 O\n0.395684 0.187454 0.853259 O\n0.398277 0.728821 0.399415 O\n0.398241 0.728749 0.900330 O\n0.905824 0.244172 0.423004 O\n0.916680 0.239669 0.925589 O\n0.893440 0.728815 0.392875 O\n0.893617 0.730253 0.893589 O\n0.146223 0.245239 0.337400 O\n0.177131 0.250044 0.790681 O\n0.148816 0.734754 0.354298 O\n0.148076 0.735346 0.854731 O\n0.660916 0.218132 0.350226 O\n0.658463 0.226444 0.855598 O\n0.644734 0.725940 0.358271 O\n0.644558 0.725541 0.858450 O\n0.358309 0.775637 0.148775 O\n0.357504 0.772709 0.649712 O\n0.849878 0.278273 0.154759 O\n0.845985 0.273734 0.655806 O\n0.860284 0.768752 0.142324 O\n0.860012 0.768498 0.641537 O\n0.361456 0.487979 0.139246 O\n0.355373 0.492814 0.643633 O\n0.350931 0.995051 0.158473 O\n0.349455 0.991391 0.666212 O\n0.860665 0.484187 0.142399 O\n0.856504 0.481085 0.644133 O\n0.840903 0.976431 0.144907 O\n0.844628 0.980161 0.647202 O\n0.144396 0.008322 0.365069 O\n0.141452 0.011098 0.861156 O\n0.146673 0.521795 0.355358 O\n0.148616 0.517505 0.853992 O\n0.624551 0.029016 0.344206 O\n0.631607 0.029003 0.842853 O\n0.643342 0.522963 0.358626 O\n0.641571 0.517736 0.858123 O\n0.394431 0.516878 0.395052 O\n0.391443 0.517795 0.894468 O\n0.878884 0.013076 0.391775 O\n0.885926 0.013947 0.893974 O\n0.894227 0.519609 0.395070 O\n0.895245 0.518528 0.894872 O\n0.108078 0.479028 0.104295 O\n0.105863 0.479152 0.604985 O\n0.095696 0.980729 0.107380 O\n0.098665 0.981685 0.618855 O\n0.615094 0.489627 0.115356 O\n0.608033 0.486269 0.611662 O\n0.587218 0.992816 0.077357 O\n0.584097 0.992519 0.578928 O\n0.007291 0.381557 0.287290 O\n0.013259 0.377609 0.785008 O\n0.002664 0.869683 0.294625 O\n0.000441 0.871813 0.791340 O\n0.502788 0.379319 0.277563 O\n0.485978 0.377599 0.768500 O\n0.517472 0.869186 0.290169 O\n0.517900 0.869295 0.790511 O\n0.485496 0.627625 0.211675 O\n0.488300 0.627424 0.713516 O\n0.992054 0.128651 0.223712 O\n0.000475 0.131196 0.729118 O\n0.994413 0.626419 0.211070 O\n0.994030 0.624978 0.713664 O\n0.217509 0.138420 0.019778 O\n0.255046 0.124476 0.526086 O\n0.234744 0.635552 0.042290 O\n0.236481 0.632426 0.539455 O\n0.755947 0.123255 0.035321 O\n0.746872 0.125279 0.540087 O\n0.745994 0.625802 0.037022 O\n0.744433 0.625172 0.541297 O\n0.277404 0.358637 0.501080 O\n0.275271 0.329032 0.016429 O\n0.282284 0.879747 0.464426 O\n0.280784 0.880622 0.961031 O\n0.743595 0.377250 0.467397 O\n0.747640 0.376481 0.968018 O\n0.746155 0.872878 0.467887 O\n0.746410 0.872839 0.963422 O\n",
"nsites": 152,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Mn",
"Cr",
"O"
],
"chemical_system": "Ca-Cr-Mn-O-Sr",
"density": 4.171077023656322,
"density_atomic": 0.08251943782945295,
"volume": 1841.990251001782,
"volume_molar": 7.297845111895041,
"formula_full": "Sr4 Ca28 Mn28 Cr4 O88",
"formula_reduced": "SrCa7Mn7CrO22",
"formula_anonymous": "ABC7D7E22",
"energy": -1176.63055139,
"energy_per_atom": -7.740990469671052,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1061.47455139,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 107.9999994,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:50.602000Z",
"spacegroup": 1
},
{
"id": "mp-1196351",
"created_at": "2022-09-04T14:43:35.389017Z",
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"elements": [
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"B",
"H",
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],
"chemical_system": "B-H-Mg-O",
"density": 1.7795081383876514,
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"formula_full": "Mg4 B24 H56 O68",
"formula_reduced": "MgB6H14O17",
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"energy": -997.85015189,
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"updated_at": "2021-11-28T01:36:14.155000Z",
"spacegroup": 14
},
{
"id": "mp-686708",
"created_at": "2022-09-04T14:41:59.967913Z",
"structure_string": "Rb16 Yb8 Ti8 P24 O96\n1.0\n10.385891 0.000000 0.000000\n0.000000 10.425338 0.000000\n0.000000 0.003813 20.730470\nYb Rb Ti P O\n8 16 8 24 96\ndirect\n0.913703 0.834266 0.042891 Yb\n0.852694 0.390263 0.421417 Yb\n0.586772 0.666816 0.788969 Yb\n0.587061 0.668464 0.296101 Yb\n0.413703 0.165734 0.957109 Yb\n0.352694 0.609737 0.578583 Yb\n0.087061 0.331536 0.703899 Yb\n0.086772 0.333184 0.211031 Yb\n0.932630 0.670384 0.715198 Rb\n0.925781 0.674758 0.215045 Rb\n0.790354 0.039514 0.853954 Rb\n0.795954 0.041997 0.354008 Rb\n0.708145 0.455449 0.602018 Rb\n0.709009 0.459425 0.103110 Rb\n0.574458 0.825033 0.962151 Rb\n0.569397 0.809004 0.464187 Rb\n0.425781 0.325242 0.784955 Rb\n0.432630 0.329616 0.284802 Rb\n0.295954 0.958003 0.645992 Rb\n0.290354 0.960486 0.146046 Rb\n0.208145 0.544551 0.397982 Rb\n0.209009 0.540575 0.896890 Rb\n0.069397 0.190996 0.535813 Rb\n0.074458 0.174967 0.037849 Rb\n0.919797 0.839586 0.542108 Ti\n0.856654 0.394271 0.928109 Ti\n0.644482 0.099669 0.679430 Ti\n0.642575 0.107009 0.175008 Ti\n0.419797 0.160414 0.457892 Ti\n0.356654 0.605729 0.071891 Ti\n0.142575 0.892991 0.824992 Ti\n0.144482 0.900331 0.320570 Ti\n0.956352 0.006295 0.687538 P\n0.952611 0.013497 0.191848 P\n0.891413 0.721334 0.387046 P\n0.882469 0.704140 0.881570 P\n0.762012 0.361388 0.772687 P\n0.755300 0.361662 0.266099 P\n0.727402 0.116777 0.523666 P\n0.739631 0.135144 0.020905 P\n0.640989 0.797656 0.629748 P\n0.612170 0.795495 0.132145 P\n0.546903 0.490063 0.942181 P\n0.532429 0.467309 0.440065 P\n0.452611 0.986503 0.808152 P\n0.456352 0.993705 0.312462 P\n0.391413 0.278666 0.612954 P\n0.382469 0.295860 0.118430 P\n0.255300 0.638338 0.733901 P\n0.262012 0.638612 0.227313 P\n0.239631 0.864856 0.979095 P\n0.227402 0.883223 0.476334 P\n0.140989 0.202344 0.370252 P\n0.112170 0.204505 0.867855 P\n0.032429 0.532691 0.559935 P\n0.046903 0.509937 0.057819 P\n0.995429 0.679255 0.565838 O\n0.992430 0.641789 0.073715 O\n0.996691 0.805676 0.352931 O\n0.002528 0.780419 0.855450 O\n0.970087 0.918233 0.626192 O\n0.979140 0.917184 0.138114 O\n0.941786 0.466930 0.511967 O\n0.978524 0.454720 0.995720 O\n0.934475 0.581375 0.384698 O\n0.915385 0.556493 0.883392 O\n0.895689 0.387568 0.746755 O\n0.893495 0.395790 0.247523 O\n0.877981 0.770027 0.458306 O\n0.848600 0.753852 0.948366 O\n0.809193 0.991463 0.515590 O\n0.836324 0.027667 0.007315 O\n0.810982 0.014119 0.707191 O\n0.804111 0.017515 0.207205 O\n0.794772 0.260767 0.988545 O\n0.794371 0.221995 0.485817 O\n0.766546 0.335457 0.847790 O\n0.742520 0.308652 0.334595 O\n0.774378 0.729207 0.833186 O\n0.763415 0.745330 0.352726 O\n0.761560 0.782067 0.584516 O\n0.720265 0.770564 0.084042 O\n0.724604 0.154833 0.596894 O\n0.732685 0.160910 0.095563 O\n0.703157 0.238412 0.739084 O\n0.705780 0.253085 0.218996 O\n0.695774 0.483169 0.957021 O\n0.672034 0.478500 0.461673 O\n0.669521 0.472241 0.759300 O\n0.668291 0.478641 0.253909 O\n0.673200 0.743824 0.695941 O\n0.644759 0.742167 0.198527 O\n0.606993 0.104396 0.994219 O\n0.588430 0.092583 0.496811 O\n0.602827 0.942979 0.633880 O\n0.580609 0.943639 0.136362 O\n0.525231 0.037910 0.746657 O\n0.532493 0.058255 0.256022 O\n0.522617 0.585066 0.887020 O\n0.507108 0.531787 0.374433 O\n0.489135 0.726709 0.103715 O\n0.530071 0.726974 0.597349 O\n0.504735 0.853749 0.824305 O\n0.510118 0.862410 0.329027 O\n0.492430 0.358211 0.926285 O\n0.495429 0.320745 0.434162 O\n0.496691 0.194324 0.647069 O\n0.502528 0.219581 0.144550 O\n0.479140 0.082816 0.861886 O\n0.470087 0.081767 0.373808 O\n0.478524 0.545280 0.004280 O\n0.441786 0.533070 0.488033 O\n0.434475 0.418625 0.615302 O\n0.415385 0.443507 0.116608 O\n0.393495 0.604210 0.752477 O\n0.395689 0.612432 0.253245 O\n0.377981 0.229973 0.541694 O\n0.348600 0.246148 0.051634 O\n0.336324 0.972333 0.992685 O\n0.309193 0.008537 0.484410 O\n0.304111 0.982485 0.792795 O\n0.310982 0.985881 0.292809 O\n0.294371 0.778005 0.514183 O\n0.294772 0.739233 0.011455 O\n0.242520 0.691348 0.665405 O\n0.266546 0.664543 0.152210 O\n0.263415 0.254670 0.647274 O\n0.274378 0.270793 0.166815 O\n0.220265 0.229436 0.915958 O\n0.261560 0.217933 0.415484 O\n0.232685 0.839090 0.904437 O\n0.224604 0.845167 0.403106 O\n0.205780 0.746915 0.781004 O\n0.203157 0.761588 0.260916 O\n0.172034 0.521500 0.538327 O\n0.195774 0.516831 0.042979 O\n0.168291 0.521359 0.746091 O\n0.169521 0.527759 0.240700 O\n0.173200 0.256176 0.304059 O\n0.144759 0.257833 0.801473 O\n0.088430 0.907417 0.503189 O\n0.106993 0.895604 0.005781 O\n0.102827 0.057021 0.366120 O\n0.080609 0.056361 0.863638 O\n0.032493 0.941745 0.743978 O\n0.025231 0.962090 0.253343 O\n0.007108 0.468213 0.625567 O\n0.022617 0.414934 0.112980 O\n0.030071 0.273026 0.402651 O\n0.989135 0.273291 0.896285 O\n0.010118 0.137590 0.670973 O\n0.004735 0.146251 0.175695 O\n",
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"elements": [
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],
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"density": 4.005240384937589,
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"formula_full": "Rb16 Yb8 Ti8 P24 O96",
"formula_reduced": "Rb2YbTi(PO4)3",
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"updated_at": "2021-11-28T01:35:31.971000Z",
"spacegroup": 4
}
]
}