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{
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"results": [
{
"id": "mp-1222893",
"created_at": "2022-09-04T14:47:28.372842Z",
"structure_string": "La2 Mn4 Bi2 O12\n1.0\n0.000030 -0.000084 5.549875\n5.914170 0.000001 0.000030\n0.000001 7.723549 -0.000128\nLa Mn Bi O\n2 4 2 12\ndirect\n0.487629 0.438820 0.750013 La\n0.012382 0.938850 0.749986 La\n0.001587 0.499737 0.001608 Mn\n0.498405 0.999706 0.498410 Mn\n0.001571 0.499743 0.498395 Mn\n0.498400 0.999710 0.001592 Mn\n0.511728 0.567794 0.249988 Bi\n0.988267 0.067834 0.250011 Bi\n0.283710 0.685608 0.544467 O\n0.216295 0.185608 0.955529 O\n0.713729 0.316748 0.045716 O\n0.786280 0.816740 0.454277 O\n0.713763 0.316787 0.454278 O\n0.786253 0.816780 0.045727 O\n0.283774 0.685656 0.955545 O\n0.216220 0.185659 0.544453 O\n0.401008 0.967959 0.250031 O\n0.098990 0.467961 0.249972 O\n0.586149 0.021147 0.749957 O\n0.913862 0.521157 0.750045 O\n",
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"density": 7.254466462291539,
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"volume": 253.50930906251196,
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"formula_full": "La2 Mn4 Bi2 O12",
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"energy": -161.85489343,
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"updated_at": "2021-11-28T01:38:15.303000Z",
"spacegroup": 26
},
{
"id": "mp-1174864",
"created_at": "2022-09-04T14:47:36.667513Z",
"structure_string": "Li7 Mn2 Co3 O12\n1.0\n-2.933504 0.000000 0.000000\n1.444328 7.563701 0.000000\n-0.074329 -3.133285 -9.672241\nLi Mn Co O\n7 2 3 12\ndirect\n0.993563 0.492193 0.757239 Li\n0.332905 0.169966 0.254720 Li\n0.667095 0.830034 0.745280 Li\n0.341204 0.176721 0.754765 Li\n0.658796 0.823279 0.245235 Li\n0.006437 0.507807 0.242761 Li\n0.500000 0.500000 0.000000 Li\n0.166835 0.825229 0.004007 Mn\n0.833165 0.174771 0.995993 Mn\n0.500000 0.500000 0.500000 Co\n0.165894 0.832686 0.500558 Co\n0.834106 0.167314 0.499442 Co\n0.602625 0.691835 0.890377 O\n0.916534 0.334010 0.382803 O\n0.255740 0.011059 0.893010 O\n0.906493 0.317790 0.881327 O\n0.245025 0.003733 0.385941 O\n0.574768 0.664567 0.383989 O\n0.425232 0.335433 0.616011 O\n0.744260 0.988941 0.106990 O\n0.083466 0.665990 0.617197 O\n0.754975 0.996267 0.614059 O\n0.093507 0.682210 0.118673 O\n0.397375 0.308165 0.109623 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
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"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.0796419533971156,
"density_atomic": 0.1118312283915073,
"volume": 214.60910646513662,
"volume_molar": 5.385026031295328,
"formula_full": "Li7 Mn2 Co3 O12",
"formula_reduced": "Li7Mn2(CoO4)3",
"formula_anonymous": "A2B3C7D12",
"energy": -157.96073741,
"energy_per_atom": -6.581697392083334,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -141.46673741,
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"updated_at": "2021-11-28T01:38:09.993000Z",
"spacegroup": 2
},
{
"id": "mp-1224609",
"created_at": "2022-09-04T14:47:28.361039Z",
"structure_string": "In4 Ga2 Cu6 Se12\n1.0\n2.906810 -2.898144 5.788081\n-2.906810 2.898144 5.788081\n-11.634215 -5.803233 0.000000\nIn Ga Cu Se\n4 2 6 12\ndirect\n0.750262 0.750262 0.500000 In\n0.833758 0.166780 0.668354 In\n0.499929 0.499929 0.000000 In\n0.166780 0.833758 0.331646 In\n0.416837 0.083478 0.833258 Ga\n0.083478 0.416837 0.166742 Ga\n0.251358 0.251358 0.500000 Cu\n0.916412 0.582081 0.834952 Cu\n0.582081 0.916412 0.165048 Cu\n0.335074 0.664922 0.667988 Cu\n0.999952 0.999952 0.000000 Cu\n0.664922 0.335074 0.332012 Cu\n0.103585 0.635840 0.999167 Se\n0.769887 0.979681 0.321776 Se\n0.436307 0.302872 0.664664 Se\n0.635840 0.103585 0.000833 Se\n0.302872 0.436307 0.335336 Se\n0.979681 0.769887 0.678224 Se\n0.050343 0.211459 0.844275 Se\n0.716100 0.545517 0.176511 Se\n0.364200 0.883366 0.510602 Se\n0.883366 0.364200 0.489398 Se\n0.545517 0.716100 0.823489 Se\n0.211459 0.050343 0.155725 Se\n",
"nsites": 24,
"nelements": 4,
"elements": [
"In",
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"Se"
],
"chemical_system": "Cu-Ga-In-Se",
"density": 5.465717565789669,
"density_atomic": 0.04098375903506561,
"volume": 585.5978213093058,
"volume_molar": 14.693968786141532,
"formula_full": "In4 Ga2 Cu6 Se12",
"formula_reduced": "In2Ga(CuSe2)3",
"formula_anonymous": "AB2C3D6",
"energy": -99.90966716,
"energy_per_atom": -4.1629027983333335,
"energy_above_hull": null,
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"energy_uncorrected": -94.24566716,
"band_gap": 0.7523,
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"total_magnetization": 0.0013225,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:11.182000Z",
"spacegroup": 5
},
{
"id": "mp-1247121",
"created_at": "2022-09-04T14:47:28.366005Z",
"structure_string": "La3 Mg2 Mo1 S8\n1.0\n7.039347 -0.000059 4.064282\n2.346459 6.376791 4.064139\n0.000075 -0.000115 8.128436\nLa Mg Mo S\n3 2 1 8\ndirect\n0.500000 0.500025 0.499975 La\n0.499998 0.499990 0.000005 La\n0.000002 0.499989 0.500013 La\n0.874359 0.876915 0.874372 Mg\n0.125642 0.123094 0.125625 Mg\n0.500000 0.999998 0.500006 Mo\n0.730010 0.777024 0.730032 S\n0.269970 0.223007 0.737065 S\n0.251879 0.744350 0.251883 S\n0.737064 0.222982 0.269962 S\n0.748105 0.255650 0.748098 S\n0.262935 0.777005 0.730043 S\n0.269989 0.222961 0.269988 S\n0.730051 0.777003 0.262934 S\n",
"nsites": 14,
"nelements": 4,
"elements": [
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"Mg",
"Mo",
"S"
],
"chemical_system": "La-Mg-Mo-S",
"density": 3.7217380488377434,
"density_atomic": 0.038369386174528945,
"volume": 364.8742238491616,
"volume_molar": 15.695170969395715,
"formula_full": "La3 Mg2 Mo1 S8",
"formula_reduced": "La3Mg2MoS8",
"formula_anonymous": "AB2C3D8",
"energy": -86.98181433,
"energy_per_atom": -6.212986737857143,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:38:15.082000Z",
"spacegroup": 166
},
{
"id": "mp-1176114",
"created_at": "2022-09-04T14:47:35.051682Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n3.021081 0.000000 0.000000\n-0.535386 5.974645 0.000000\n-0.280010 -0.218676 16.078088\nLi Mn Co O\n9 2 5 16\ndirect\n0.998123 0.500207 0.001058 Li\n0.497042 0.743058 0.128379 Li\n0.000992 0.999797 0.249652 Li\n0.500230 0.251736 0.873406 Li\n0.999694 0.998403 0.751301 Li\n0.500283 0.750212 0.624997 Li\n0.001406 0.501642 0.498167 Li\n0.501944 0.255708 0.373555 Li\n0.000133 0.500801 0.250464 Li\n0.998941 0.999274 0.001184 Mn\n0.499589 0.249279 0.624424 Mn\n0.494344 0.262377 0.130633 Co\n0.502864 0.740034 0.370112 Co\n0.000629 0.998461 0.497945 Co\n0.997908 0.502341 0.750302 Co\n0.502226 0.748218 0.874908 Co\n0.521516 0.756275 0.994032 O\n0.022835 0.011648 0.121660 O\n0.504609 0.246886 0.238239 O\n0.024251 0.513082 0.869203 O\n0.524140 0.263539 0.746301 O\n0.024659 0.003777 0.618442 O\n0.524425 0.763732 0.489829 O\n0.021981 0.519937 0.375114 O\n0.477270 0.242591 0.009607 O\n0.978613 0.481472 0.125526 O\n0.496913 0.754724 0.262415 O\n0.975731 0.988187 0.879105 O\n0.475931 0.736659 0.756008 O\n0.975788 0.494634 0.630310 O\n0.477767 0.235612 0.503157 O\n0.977223 0.985696 0.380562 O\n",
"nsites": 32,
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"elements": [
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"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.136941677526537,
"density_atomic": 0.1102658683285952,
"volume": 290.2076633962484,
"volume_molar": 5.4614731206340865,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -207.22996024,
"energy_per_atom": -6.4759362575,
"energy_above_hull": null,
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"band_gap": 0.1896999999999997,
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"updated_at": "2021-11-28T01:38:13.681000Z",
"spacegroup": 1
},
{
"id": "mp-759135",
"created_at": "2022-09-04T14:47:20.364950Z",
"structure_string": "Li2 Ni8 P6 O24\n1.0\n3.190761 -7.389433 0.000000\n3.190761 7.389433 0.000000\n0.000000 0.000000 9.925312\nLi Ni P O\n2 8 6 24\ndirect\n0.022076 0.977924 0.253939 Li\n0.977924 0.022076 0.753939 Li\n0.625868 0.374132 0.439880 Ni\n0.053660 0.452653 0.250372 Ni\n0.547347 0.946340 0.250372 Ni\n0.631972 0.368028 0.061997 Ni\n0.374132 0.625868 0.939880 Ni\n0.452653 0.053660 0.750372 Ni\n0.946340 0.547347 0.750372 Ni\n0.368028 0.631972 0.561997 Ni\n0.184854 0.815146 0.463365 P\n0.478825 0.521175 0.204651 P\n0.184884 0.815116 0.034759 P\n0.815146 0.184854 0.963365 P\n0.521175 0.478825 0.704651 P\n0.815116 0.184884 0.534759 P\n0.324331 0.060133 0.423419 O\n0.939867 0.675669 0.423419 O\n0.280815 0.719185 0.387097 O\n0.785236 0.214764 0.380893 O\n0.227210 0.362211 0.253301 O\n0.637789 0.772790 0.253301 O\n0.578389 0.421611 0.252436 O\n0.784217 0.215783 0.117255 O\n0.280259 0.719741 0.112456 O\n0.324367 0.060630 0.074174 O\n0.939370 0.675633 0.074174 O\n0.488335 0.511665 0.048513 O\n0.060133 0.324331 0.923419 O\n0.675669 0.939867 0.923419 O\n0.719185 0.280815 0.887097 O\n0.214764 0.785236 0.880893 O\n0.421611 0.578389 0.752436 O\n0.772790 0.637789 0.753301 O\n0.362211 0.227210 0.753301 O\n0.215783 0.784217 0.617255 O\n0.719741 0.280259 0.612456 O\n0.675633 0.939370 0.574174 O\n0.060630 0.324367 0.574174 O\n0.511665 0.488334 0.548513 O\n",
"nsites": 40,
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"elements": [
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"P",
"O"
],
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"density": 3.7368361089666804,
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"volume": 468.0363179947113,
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"formula_full": "Li2 Ni8 P6 O24",
"formula_reduced": "LiNi4(PO4)3",
"formula_anonymous": "AB3C4D12",
"energy": -287.38481709,
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{
"id": "mp-1272971",
"created_at": "2022-09-04T14:47:28.450396Z",
"structure_string": "Sr8 Zr4 V4 O24\n1.0\n-0.014133 5.689206 -0.014935\n2.861789 -2.862314 4.080968\n17.092588 -0.020411 -8.123382\nSr Zr V O\n8 4 4 24\ndirect\n0.314822 0.621685 0.063339 Sr\n0.554331 0.130715 0.310694 Sr\n0.811815 0.627041 0.562382 Sr\n0.075628 0.116461 0.811921 Sr\n0.933443 0.882198 0.187033 Sr\n0.176267 0.383344 0.437720 Sr\n0.437264 0.868784 0.687973 Sr\n0.697734 0.370246 0.938690 Sr\n0.623502 0.251474 0.124880 Zr\n0.866063 0.756175 0.375769 Zr\n0.125567 0.248570 0.624766 Zr\n0.385284 0.743990 0.874573 Zr\n0.496003 0.003833 0.499897 V\n0.753480 0.493475 0.749995 V\n0.006568 0.999371 0.999557 V\n0.244329 0.503472 0.250489 V\n0.778824 0.611430 0.050003 O\n0.016000 0.116454 0.301105 O\n0.307425 0.617176 0.552182 O\n0.563777 0.107418 0.799987 O\n0.468237 0.889178 0.199437 O\n0.682300 0.389787 0.449178 O\n0.944548 0.880947 0.697755 O\n0.237835 0.387372 0.950298 O\n0.961259 0.443972 0.186912 O\n0.168487 0.927561 0.443478 O\n0.436270 0.416852 0.693458 O\n0.739668 0.942043 0.934831 O\n0.279845 0.054350 0.065119 O\n0.519758 0.562003 0.312552 O\n0.817027 0.082959 0.555469 O\n0.076257 0.568906 0.808637 O\n0.832837 0.119746 0.066150 O\n0.071299 0.623966 0.318408 O\n0.347962 0.105870 0.572593 O\n0.614855 0.602034 0.821518 O\n0.408318 0.379763 0.182503 O\n0.629677 0.894141 0.427632 O\n0.906303 0.392795 0.678095 O\n0.189130 0.882448 0.933026 O\n",
"nsites": 40,
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"elements": [
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"V",
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"density": 5.200074546352955,
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"volume": 528.0462801350559,
"volume_molar": 7.949922566919246,
"formula_full": "Sr8 Zr4 V4 O24",
"formula_reduced": "Sr2ZrVO6",
"formula_anonymous": "ABC2D6",
"energy": -334.06126057,
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{
"id": "mp-770550",
"created_at": "2022-09-04T14:47:28.470932Z",
"structure_string": "Li8 Al4 Co4 O16\n1.0\n5.185023 0.000000 0.000000\n0.000000 6.199743 0.000000\n0.000000 0.000000 11.039894\nLi Al Co O\n8 4 4 16\ndirect\n0.194989 0.989822 0.169099 Li\n0.305011 0.989822 0.669099 Li\n0.194989 0.510178 0.169099 Li\n0.305011 0.510178 0.669099 Li\n0.694989 0.489822 0.330901 Li\n0.805011 0.489822 0.830901 Li\n0.805011 0.010178 0.830901 Li\n0.694989 0.010178 0.330901 Li\n0.182152 0.250000 0.421028 Al\n0.317848 0.250000 0.921028 Al\n0.682152 0.750000 0.078972 Al\n0.817848 0.750000 0.578972 Al\n0.820802 0.250000 0.081360 Co\n0.679198 0.250000 0.581360 Co\n0.320802 0.750000 0.418640 Co\n0.179198 0.750000 0.918640 Co\n0.283925 0.014571 0.341112 O\n0.216075 0.014571 0.841112 O\n0.839090 0.250000 0.428206 O\n0.186398 0.250000 0.068763 O\n0.313602 0.250000 0.568763 O\n0.660910 0.250000 0.928206 O\n0.283925 0.485429 0.341112 O\n0.216075 0.485429 0.841112 O\n0.716075 0.514571 0.658888 O\n0.783925 0.514571 0.158888 O\n0.686398 0.750000 0.431237 O\n0.339090 0.750000 0.071794 O\n0.813602 0.750000 0.931237 O\n0.160910 0.750000 0.571794 O\n0.783925 0.985429 0.158888 O\n0.716075 0.985429 0.658888 O\n",
"nsites": 32,
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"elements": [
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],
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"density": 3.065622568510343,
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"volume": 354.88633548607737,
"volume_molar": 6.678673331555441,
"formula_full": "Li8 Al4 Co4 O16",
"formula_reduced": "Li2AlCoO4",
"formula_anonymous": "ABC2D4",
"energy": -212.44671563,
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"spacegroup": 62
},
{
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{
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{
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"structure_string": "K2 Li14 Pb3 O14\n1.0\n-3.680175 4.053855 6.489172\n3.680175 -4.053855 6.489172\n3.680175 4.053855 -6.489172\nK Li Pb O\n2 14 3 14\ndirect\n0.500000 0.246734 0.746734 K\n0.500000 0.753266 0.253266 K\n0.841516 0.500000 0.341516 Li\n0.158484 0.500000 0.658484 Li\n0.416581 0.771102 0.645480 Li\n0.583419 0.228898 0.354520 Li\n0.874378 0.228898 0.645480 Li\n0.125622 0.771102 0.354520 Li\n0.709913 0.592999 0.571836 Li\n0.290087 0.861923 0.883086 Li\n0.978837 0.407001 0.116914 Li\n0.021163 0.138077 0.428164 Li\n0.290087 0.407001 0.428164 Li\n0.709913 0.138077 0.116914 Li\n0.021163 0.592999 0.883086 Li\n0.978837 0.861923 0.571836 Li\n0.727445 0.727445 0.000000 Pb\n0.272555 0.272555 0.000000 Pb\n0.000000 0.000000 0.000000 Pb\n0.748090 0.040571 0.292480 O\n0.251910 0.544390 0.292480 O\n0.251910 0.959429 0.707520 O\n0.748090 0.455610 0.707520 O\n0.000000 0.704090 0.704090 O\n0.000000 0.295910 0.295910 O\n0.686964 0.872609 0.814355 O\n0.313036 0.127391 0.185645 O\n0.941745 0.127391 0.814355 O\n0.058255 0.872609 0.185645 O\n0.411075 0.627650 0.783424 O\n0.588925 0.372350 0.216576 O\n0.155774 0.372350 0.783424 O\n0.844226 0.627650 0.216576 O\n",
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}