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{
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"results": [
{
"id": "mp-1200482",
"created_at": "2022-09-04T14:39:08.692808Z",
"structure_string": "Na4 La4 Se8 O40\n1.0\n7.278512 0.000000 0.000000\n0.000000 11.359316 0.000000\n0.000000 4.125766 10.713847\nNa La Se O\n4 4 8 40\ndirect\n0.856237 0.459727 0.874422 Na\n0.356237 0.040273 0.125578 Na\n0.143763 0.540273 0.125578 Na\n0.643763 0.959727 0.874422 Na\n0.616242 0.332408 0.252634 La\n0.116242 0.167592 0.747366 La\n0.383758 0.667592 0.747366 La\n0.883758 0.832408 0.252634 La\n0.848759 0.137757 0.054275 Se\n0.348759 0.362243 0.945725 Se\n0.151241 0.862243 0.945725 Se\n0.651241 0.637757 0.054275 Se\n0.626350 0.220736 0.607078 Se\n0.126350 0.279264 0.392922 Se\n0.373650 0.779264 0.392922 Se\n0.873650 0.720736 0.607078 Se\n0.027978 0.049585 0.128256 O\n0.527978 0.450415 0.871744 O\n0.972022 0.950415 0.871744 O\n0.472022 0.549585 0.128256 O\n0.893688 0.212814 0.901982 O\n0.393688 0.287186 0.098018 O\n0.106312 0.787186 0.098018 O\n0.606312 0.712814 0.901982 O\n0.797800 0.247645 0.112955 O\n0.297800 0.252355 0.887045 O\n0.202200 0.752355 0.887045 O\n0.702200 0.747645 0.112955 O\n0.681876 0.030060 0.073437 O\n0.181876 0.469940 0.926563 O\n0.318124 0.969940 0.926563 O\n0.818124 0.530060 0.073437 O\n0.610334 0.204276 0.469539 O\n0.110334 0.295724 0.530461 O\n0.389666 0.795724 0.530461 O\n0.889666 0.704276 0.469539 O\n0.796614 0.132044 0.691230 O\n0.296614 0.367956 0.308770 O\n0.203386 0.867956 0.308770 O\n0.703386 0.632044 0.691230 O\n0.436832 0.159796 0.689753 O\n0.936832 0.340204 0.310247 O\n0.563168 0.840204 0.310247 O\n0.063168 0.659796 0.689753 O\n0.658327 0.374958 0.588570 O\n0.158327 0.125042 0.411430 O\n0.341673 0.625042 0.411430 O\n0.841673 0.874958 0.588570 O\n0.463296 0.116858 0.290789 O\n0.963296 0.383142 0.709211 O\n0.536704 0.883142 0.709211 O\n0.036704 0.616858 0.290789 O\n0.683031 0.485902 0.379413 O\n0.183031 0.014098 0.620587 O\n0.316969 0.514098 0.620587 O\n0.816969 0.985902 0.379413 O\n",
"nsites": 56,
"nelements": 4,
"elements": [
"Na",
"La",
"Se",
"O"
],
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"density": 3.597803763242615,
"density_atomic": 0.06321902642130608,
"volume": 885.8092756253973,
"volume_molar": 9.525835972017463,
"formula_full": "Na4 La4 Se8 O40",
"formula_reduced": "NaLa(SeO5)2",
"formula_anonymous": "ABC2D10",
"energy": -330.85524761,
"energy_per_atom": -5.908129421607143,
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"energy_uncorrected": -303.37524761,
"band_gap": 0.5275000000000001,
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"is_magnetic": true,
"total_magnetization": 16.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:27.033000Z",
"spacegroup": 14
},
{
"id": "mp-1221952",
"created_at": "2022-09-04T14:39:24.285342Z",
"structure_string": "Mg4 Ti8 Ni4 O24\n1.0\n0.000456 -2.939059 4.670550\n7.630299 4.407045 -0.000294\n-5.084888 5.872105 4.666321\nMg Ti Ni O\n4 8 4 24\ndirect\n0.545207 0.676718 0.515102 Mg\n0.795168 0.176664 0.265059 Mg\n0.295164 0.176661 0.765056 Mg\n0.045203 0.676717 0.015105 Mg\n0.927850 0.428365 0.642620 Ti\n0.177861 0.928511 0.392713 Ti\n0.677885 0.928506 0.892702 Ti\n0.427813 0.428379 0.142615 Ti\n0.822706 0.071675 0.607457 Ti\n0.072690 0.571733 0.357571 Ti\n0.572709 0.571739 0.857562 Ti\n0.322706 0.071681 0.107435 Ti\n0.210583 0.824580 0.736920 Ni\n0.460563 0.324588 0.486859 Ni\n0.960443 0.324555 0.986816 Ni\n0.710517 0.824561 0.236926 Ni\n0.609650 0.524189 0.648756 O\n0.859802 0.024232 0.398446 O\n0.359818 0.024239 0.898482 O\n0.109720 0.524203 0.148720 O\n0.597243 0.886600 0.661306 O\n0.847030 0.386543 0.411273 O\n0.347060 0.386536 0.911308 O\n0.097246 0.886613 0.161306 O\n0.874812 0.717943 0.383531 O\n0.125008 0.218077 0.133330 O\n0.625005 0.218082 0.633338 O\n0.374825 0.717946 0.883533 O\n0.137468 0.974366 0.601526 O\n0.387385 0.474528 0.351258 O\n0.887390 0.474525 0.851268 O\n0.637471 0.974370 0.101525 O\n0.150394 0.614266 0.588386 O\n0.400688 0.114396 0.338039 O\n0.900688 0.114392 0.838047 O\n0.650383 0.614254 0.088390 O\n0.873858 0.781230 0.865088 O\n0.124114 0.280790 0.614733 O\n0.624027 0.280811 0.114756 O\n0.373856 0.781240 0.365137 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Mg",
"Ti",
"Ni",
"O"
],
"chemical_system": "Mg-Ni-O-Ti",
"density": 4.359443655365534,
"density_atomic": 0.09556036111602685,
"volume": 418.583600279964,
"volume_molar": 6.301923401783797,
"formula_full": "Mg4 Ti8 Ni4 O24",
"formula_reduced": "MgTi2NiO6",
"formula_anonymous": "ABC2D6",
"energy": -330.85708745,
"energy_per_atom": -8.27142718625,
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"energy_uncorrected": -304.20508745,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 1.04e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:35.208000Z",
"spacegroup": 146
},
{
"id": "mp-1651930",
"created_at": "2022-09-04T14:40:15.899206Z",
"structure_string": "Li14 Mn8 Co2 O24\n1.0\n3.073941 0.031554 4.986498\n-1.046875 14.428198 0.649183\n-5.890768 -0.260172 0.241291\nLi Mn Co O\n14 8 2 24\ndirect\n0.168195 0.335124 0.327670 Li\n0.169844 0.340880 0.836969 Li\n0.673522 0.827857 0.333587 Li\n0.671311 0.829699 0.836391 Li\n0.165727 0.832546 0.833473 Li\n0.164428 0.832222 0.333182 Li\n0.347926 0.171984 0.182943 Li\n0.344931 0.169369 0.678605 Li\n0.987440 0.496970 0.484038 Li\n0.988057 0.498288 0.982753 Li\n0.841337 0.673577 0.179331 Li\n0.839091 0.672763 0.677642 Li\n0.492905 0.993234 0.992144 Li\n0.486737 0.988612 0.481807 Li\n0.009393 0.993489 0.001192 Mn\n0.006286 0.993779 0.498435 Mn\n0.322184 0.673918 0.171488 Mn\n0.321800 0.674114 0.670184 Mn\n0.835311 0.165965 0.666341 Mn\n0.835669 0.165208 0.165312 Mn\n0.495919 0.499840 0.497759 Mn\n0.495571 0.501328 0.997754 Mn\n0.667606 0.334590 0.329821 Co\n0.674377 0.334773 0.833734 Co\n0.137638 0.076491 0.309435 O\n0.132758 0.075367 0.805483 O\n0.191727 0.593666 0.861946 O\n0.188435 0.594369 0.361327 O\n0.982935 0.236323 0.479553 O\n0.998814 0.245337 0.019076 O\n0.340714 0.421290 0.152248 O\n0.340079 0.417291 0.648549 O\n0.822646 0.414913 0.662088 O\n0.811899 0.415615 0.137559 O\n0.530004 0.247802 0.526163 O\n0.529094 0.244095 0.006666 O\n0.638272 0.582996 0.343126 O\n0.634423 0.583565 0.835973 O\n0.689151 0.082900 0.320143 O\n0.702356 0.089649 0.857457 O\n0.481327 0.741290 0.995004 O\n0.479593 0.741743 0.493464 O\n0.854058 0.926229 0.177709 O\n0.848613 0.928608 0.677899 O\n0.307996 0.924622 0.150623 O\n0.310014 0.926323 0.653543 O\n0.021147 0.744354 0.015639 O\n0.020741 0.745034 0.516773 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 3.9527422807114876,
"density_atomic": 0.11001995076141581,
"volume": 436.2845071989769,
"volume_molar": 5.473680653665567,
"formula_full": "Li14 Mn8 Co2 O24",
"formula_reduced": "Li7Mn4CoO12",
"formula_anonymous": "AB4C7D12",
"energy": -330.8714789,
"energy_per_atom": -6.893155810416666,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -297.7634789,
"band_gap": 0.1593,
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"is_magnetic": true,
"total_magnetization": 27.9882991,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:55.234000Z",
"spacegroup": 1
},
{
"id": "mp-23830",
"created_at": "2022-09-04T14:41:08.795052Z",
"structure_string": "Cr1 H36 C12 S6 Cl3 O6\n1.0\n7.940861 -5.372628 0.000000\n7.940861 5.372628 0.000000\n4.305848 0.000000 8.566333\nCr H C S Cl O\n1 36 12 6 3 6\ndirect\n0.500000 0.500000 0.500000 Cr\n0.199011 0.402542 0.925496 H\n0.925496 0.199011 0.402542 H\n0.402542 0.925496 0.199011 H\n0.800989 0.597458 0.074504 H\n0.074504 0.800989 0.597458 H\n0.597458 0.074504 0.800989 H\n0.073216 0.288794 0.955190 H\n0.955190 0.073216 0.288794 H\n0.288794 0.955190 0.073216 H\n0.926784 0.711206 0.044810 H\n0.044810 0.926784 0.711206 H\n0.711206 0.044810 0.926784 H\n0.027605 0.494509 0.849400 H\n0.849400 0.027605 0.494509 H\n0.494509 0.849400 0.027605 H\n0.359134 0.009573 0.566712 H\n0.972395 0.505491 0.150600 H\n0.505491 0.150600 0.972395 H\n0.990427 0.433288 0.640866 H\n0.640866 0.990427 0.433288 H\n0.433288 0.640866 0.990427 H\n0.009573 0.566712 0.359134 H\n0.698180 0.475308 0.865495 H\n0.475308 0.865495 0.698180 H\n0.865495 0.698180 0.475308 H\n0.301820 0.524692 0.134505 H\n0.524692 0.134505 0.301820 H\n0.134505 0.301820 0.524692 H\n0.775703 0.270585 0.958074 H\n0.270585 0.958074 0.775703 H\n0.958074 0.775703 0.270585 H\n0.224297 0.729415 0.041926 H\n0.729415 0.041926 0.224297 H\n0.041926 0.224297 0.729415 H\n0.566712 0.359134 0.009573 H\n0.150600 0.972395 0.505491 H\n0.083652 0.323608 0.641028 C\n0.641028 0.083652 0.323608 C\n0.323608 0.641028 0.083652 C\n0.916348 0.676392 0.358972 C\n0.612465 0.124119 0.879060 C\n0.124119 0.879060 0.612465 C\n0.879060 0.612465 0.124119 C\n0.387535 0.875881 0.120940 C\n0.875881 0.120940 0.387535 C\n0.120940 0.387535 0.875881 C\n0.358972 0.916348 0.676392 C\n0.676392 0.358972 0.916348 C\n0.235762 0.333693 0.698792 S\n0.698792 0.235762 0.333693 S\n0.333693 0.698792 0.235762 S\n0.764238 0.666307 0.301208 S\n0.301208 0.764238 0.666307 S\n0.666307 0.301208 0.764238 S\n0.253424 0.253424 0.253424 Cl\n0.746576 0.746576 0.746576 Cl\n0.000000 0.000000 0.000000 Cl\n0.279341 0.485287 0.581893 O\n0.581893 0.279341 0.485287 O\n0.485287 0.581893 0.279341 O\n0.720659 0.514713 0.418107 O\n0.418107 0.720659 0.514713 O\n0.514713 0.418107 0.720659 O\n",
"nsites": 64,
"nelements": 6,
"elements": [
"Cr",
"H",
"C",
"S",
"Cl",
"O"
],
"chemical_system": "C-Cl-Cr-H-O-S",
"density": 1.4247713888040257,
"density_atomic": 0.08755897328763569,
"volume": 730.9359349127672,
"volume_molar": 6.877811072792004,
"formula_full": "Cr1 H36 C12 S6 Cl3 O6",
"formula_reduced": "CrH36C12S6(ClO2)3",
"formula_anonymous": "AB3C6D6E12F36",
"energy": -330.87640723000004,
"energy_per_atom": -5.169943862968751,
"energy_above_hull": null,
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"band_gap": 2.6428,
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"is_magnetic": true,
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"updated_at": "2021-11-28T01:35:25.561000Z",
"spacegroup": 148
},
{
"id": "mp-1667092",
"created_at": "2022-09-04T14:44:17.809769Z",
"structure_string": "Li14 Mn8 Co2 O24\n1.0\n2.883827 0.000188 -0.000558\n0.001313 29.054434 2.224958\n-0.000734 -0.215736 5.184123\nLi Mn Co O\n14 8 2 24\ndirect\n0.001245 0.082569 0.662889 Li\n0.999891 0.588282 0.684812 Li\n0.493193 0.326403 0.146071 Li\n0.499994 0.834023 0.167885 Li\n0.501805 0.083963 0.170041 Li\n0.500389 0.583106 0.164236 Li\n0.500590 0.004306 0.511437 Li\n0.500619 0.505402 0.492588 Li\n0.502162 0.162150 0.835643 Li\n0.500060 0.663398 0.822081 Li\n0.998440 0.249112 0.981276 Li\n0.999998 0.751323 0.986175 Li\n0.996995 0.415877 0.354685 Li\n0.999962 0.917672 0.351750 Li\n0.001201 0.503099 0.009387 Mn\n0.003633 0.163400 0.311202 Mn\n0.499708 0.250375 0.491236 Mn\n0.497796 0.417418 0.848049 Mn\n0.000511 0.004072 0.038644 Mn\n0.000070 0.662317 0.294648 Mn\n0.499857 0.748974 0.479145 Mn\n0.499857 0.917330 0.855443 Mn\n0.999980 0.833161 0.667395 Co\n0.997583 0.333371 0.671501 Co\n0.500381 0.461521 0.141358 O\n0.500442 0.964430 0.181638 O\n0.503333 0.203272 0.171978 O\n0.500013 0.701270 0.151224 O\n0.000790 0.039115 0.321484 O\n0.000567 0.535854 0.297028 O\n0.002494 0.128818 0.026688 O\n0.000083 0.626728 0.010718 O\n0.503657 0.129843 0.483086 O\n0.500109 0.628485 0.468562 O\n0.500502 0.037253 0.864847 O\n0.501352 0.536696 0.843096 O\n0.005258 0.209862 0.619239 O\n0.000017 0.707835 0.604603 O\n0.001446 0.456845 0.707884 O\n0.999942 0.957420 0.724775 O\n0.994749 0.381928 0.009615 O\n0.999859 0.878555 0.999190 O\n0.994533 0.288984 0.337658 O\n0.999895 0.786926 0.332295 O\n0.497581 0.291333 0.817778 O\n0.499803 0.794886 0.813550 O\n0.497480 0.380442 0.555034 O\n0.500174 0.870593 0.518455 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 3.9575787749907785,
"density_atomic": 0.11015456891374567,
"volume": 435.75133081938196,
"volume_molar": 5.466991355315926,
"formula_full": "Li14 Mn8 Co2 O24",
"formula_reduced": "Li7Mn4CoO12",
"formula_anonymous": "AB4C7D12",
"energy": -330.87748664000003,
"energy_per_atom": -6.893280971666667,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:36:43.888000Z",
"spacegroup": 6
},
{
"id": "mp-771972",
"created_at": "2022-09-04T14:47:14.655645Z",
"structure_string": "Li8 Co4 C4 S4 O28\n1.0\n-0.005031 6.430021 -0.003200\n0.719918 -0.007986 9.930370\n8.952092 -0.007013 0.384548\nLi Co C S O\n8 4 4 4 28\ndirect\n0.513742 0.105378 0.182909 Li\n0.516866 0.605257 0.181968 Li\n0.983717 0.105421 0.181735 Li\n0.986435 0.606379 0.182075 Li\n0.484694 0.394431 0.818311 Li\n0.485760 0.895068 0.818301 Li\n0.015275 0.394318 0.818117 Li\n0.016109 0.893918 0.817432 Li\n0.747098 0.882833 0.353073 Co\n0.250058 0.117197 0.647354 Co\n0.750274 0.383147 0.352254 Co\n0.250375 0.616876 0.647867 Co\n0.750144 0.363350 0.072427 C\n0.750888 0.863692 0.072547 C\n0.249663 0.136694 0.927428 C\n0.251149 0.636758 0.927622 C\n0.250041 0.376353 0.411064 S\n0.248468 0.875807 0.411553 S\n0.750115 0.123797 0.588110 S\n0.750042 0.623552 0.589009 S\n0.248902 0.150532 0.067190 O\n0.252086 0.650782 0.067307 O\n0.750153 0.349352 0.932652 O\n0.751284 0.849805 0.932764 O\n0.750170 0.481994 0.122210 O\n0.746301 0.982204 0.122464 O\n0.250355 0.018172 0.877315 O\n0.250445 0.518051 0.877930 O\n0.750164 0.258807 0.177413 O\n0.754623 0.759110 0.177514 O\n0.249634 0.241277 0.822444 O\n0.250895 0.741343 0.822646 O\n0.749005 0.072365 0.439425 O\n0.749359 0.572381 0.440286 O\n0.250638 0.427867 0.559571 O\n0.248360 0.927587 0.559978 O\n0.249301 0.225209 0.435387 O\n0.249768 0.724758 0.436076 O\n0.750487 0.274809 0.563883 O\n0.749241 0.774676 0.564956 O\n0.065145 0.425082 0.319927 O\n0.063284 0.923588 0.320408 O\n0.435086 0.424435 0.320018 O\n0.433199 0.924867 0.320549 O\n0.565158 0.075451 0.679173 O\n0.565582 0.574754 0.680307 O\n0.935091 0.075258 0.679172 O\n0.935369 0.575257 0.679878 O\n",
"nsites": 48,
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"elements": [
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"Co",
"C",
"S",
"O"
],
"chemical_system": "C-Co-Li-O-S",
"density": 2.667978202784912,
"density_atomic": 0.08423525161566052,
"volume": 569.8326897509513,
"volume_molar": 7.149193056936747,
"formula_full": "Li8 Co4 C4 S4 O28",
"formula_reduced": "Li2CoCSO7",
"formula_anonymous": "ABCD2E7",
"energy": -330.87900661000003,
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}