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{
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{
"id": "mp-1225888",
"created_at": "2022-09-04T14:46:31.231962Z",
"structure_string": "In16 Bi8 Pb3 S38\n1.0\n7.785979 0.000000 0.000000\n-1.944049 14.675121 0.000000\n-1.955518 -6.579158 13.400643\nIn Bi Pb S\n16 8 3 38\ndirect\n0.013791 0.919993 0.135813 In\n0.513764 0.920049 0.135205 In\n0.986567 0.079289 0.863600 In\n0.485972 0.079611 0.863633 In\n0.175622 0.105293 0.596640 In\n0.675955 0.107354 0.596952 In\n0.824377 0.894778 0.404247 In\n0.324810 0.895274 0.404218 In\n0.814253 0.144297 0.115529 In\n0.314517 0.144251 0.115666 In\n0.181072 0.853972 0.882448 In\n0.688111 0.854116 0.882521 In\n0.975111 0.657938 0.241891 In\n0.476215 0.658125 0.241697 In\n0.021777 0.341882 0.754725 In\n0.525734 0.341896 0.754944 In\n0.151296 0.219130 0.382087 Bi\n0.651693 0.218145 0.384411 Bi\n0.849009 0.777176 0.620571 Bi\n0.347412 0.779893 0.612562 Bi\n0.384311 0.597503 0.939028 Bi\n0.886458 0.601127 0.941535 Bi\n0.613765 0.399558 0.054040 Bi\n0.113918 0.398910 0.054567 Bi\n0.291860 0.521712 0.635056 Pb\n0.208247 0.480506 0.365374 Pb\n0.710507 0.479832 0.369869 Pb\n0.027579 0.845809 0.267284 S\n0.527871 0.846164 0.267031 S\n0.974754 0.155174 0.734302 S\n0.471093 0.155401 0.734093 S\n0.179294 0.946032 0.770316 S\n0.679794 0.946060 0.770265 S\n0.820184 0.055176 0.230626 S\n0.322722 0.055090 0.230673 S\n0.327213 0.401441 0.909678 S\n0.828126 0.402789 0.908868 S\n0.673454 0.597432 0.093693 S\n0.170140 0.597250 0.093720 S\n0.295850 0.204771 0.978343 S\n0.795727 0.204863 0.977888 S\n0.704555 0.796279 0.021854 S\n0.203628 0.796383 0.022078 S\n0.111795 0.911601 0.530766 S\n0.612143 0.912862 0.531213 S\n0.889410 0.088738 0.468777 S\n0.387051 0.088860 0.468539 S\n0.234219 0.304529 0.634204 S\n0.732553 0.299929 0.632979 S\n0.765526 0.695389 0.365437 S\n0.266226 0.695840 0.365045 S\n0.500497 0.000089 0.000257 S\n0.000447 0.003009 0.000892 S\n0.917121 0.465791 0.206896 S\n0.419513 0.465887 0.206678 S\n0.084737 0.534621 0.797613 S\n0.580511 0.534354 0.797280 S\n0.053865 0.635053 0.549491 S\n0.539050 0.635423 0.549503 S\n0.958261 0.364537 0.449195 S\n0.449281 0.364518 0.449006 S\n0.380231 0.740624 0.778316 S\n0.880145 0.739026 0.780491 S\n0.620437 0.260377 0.222823 S\n0.119967 0.260120 0.220555 S\n",
"nsites": 65,
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"elements": [
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],
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"density_atomic": 0.04245147653044803,
"volume": 1531.1599339396168,
"volume_molar": 14.18593945885642,
"formula_full": "In16 Bi8 Pb3 S38",
"formula_reduced": "In16Bi8Pb3S38",
"formula_anonymous": "A3B8C16D38",
"energy": -292.1226654999999,
"energy_per_atom": -4.494194853846153,
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"band_gap": 0.0,
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"total_magnetization": 0.0017805,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:32.620000Z",
"spacegroup": 1
},
{
"id": "mp-1233220",
"created_at": "2022-09-04T14:46:31.352922Z",
"structure_string": "Mg1 Nb2 Te4 Cl10 O1\n1.0\n6.917110 0.030382 0.430787\n2.452706 8.634085 1.521247\n-0.218851 -0.005489 9.810234\nMg Nb Te Cl O\n1 2 4 10 1\ndirect\n0.892670 0.732693 0.656788 Mg\n0.503135 0.620429 0.627158 Nb\n0.481414 0.357123 0.355529 Nb\n0.203718 0.899351 0.160378 Te\n0.089489 0.182595 0.990463 Te\n0.921863 0.804075 0.035409 Te\n0.802276 0.089923 0.867821 Te\n0.455891 0.191920 0.196719 Cl\n0.359671 0.503640 0.823744 Cl\n0.802813 0.207042 0.431082 Cl\n0.150748 0.536618 0.289771 Cl\n0.617727 0.515700 0.187179 Cl\n0.323729 0.224852 0.530302 Cl\n0.856364 0.471204 0.703785 Cl\n0.666722 0.794761 0.463218 Cl\n0.172983 0.825239 0.586768 Cl\n0.599675 0.810438 0.796795 Cl\n0.488001 0.503827 0.497091 O\n",
"nsites": 18,
"nelements": 5,
"elements": [
"Mg",
"Nb",
"Te",
"Cl",
"O"
],
"chemical_system": "Cl-Mg-Nb-O-Te",
"density": 3.091574716629943,
"density_atomic": 0.03071564442371661,
"volume": 586.0205878051374,
"volume_molar": 19.60610260011376,
"formula_full": "Mg1 Nb2 Te4 Cl10 O1",
"formula_reduced": "MgNb2Te4Cl10O",
"formula_anonymous": "ABC2D4E10",
"energy": -83.80344737,
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"updated_at": "2021-11-28T01:37:35.121000Z",
"spacegroup": 1
},
{
"id": "mp-1177674",
"created_at": "2022-09-04T14:46:31.476683Z",
"structure_string": "Li12 Mn16 O32\n1.0\n-8.357872 0.000000 0.000000\n-0.033080 -8.888038 0.000000\n4.120207 4.426721 8.123742\nLi Mn O\n12 16 32\ndirect\n0.749940 0.237412 0.000557 Li\n0.627053 0.880461 0.750851 Li\n0.125105 0.873324 0.750723 Li\n0.624620 0.374745 0.749256 Li\n0.249643 0.736280 0.999074 Li\n0.122328 0.365684 0.748013 Li\n0.500463 0.514079 0.503491 Li\n0.999394 0.985637 0.496264 Li\n0.872567 0.615966 0.248527 Li\n0.374974 0.624756 0.249709 Li\n0.875535 0.123219 0.251250 Li\n0.377534 0.132650 0.251565 Li\n0.374513 0.123972 0.749496 Mn\n0.000648 0.500423 0.500942 Mn\n0.249620 0.749522 0.499748 Mn\n0.125502 0.375082 0.250271 Mn\n0.750186 0.749696 0.500047 Mn\n0.250257 0.249707 0.500125 Mn\n0.498940 0.998392 0.999703 Mn\n0.874849 0.624908 0.750001 Mn\n0.499320 0.998165 0.499120 Mn\n0.749686 0.249531 0.499822 Mn\n0.002912 0.998788 0.001510 Mn\n0.624862 0.874171 0.249634 Mn\n0.250066 0.250346 0.999957 Mn\n0.500922 0.498681 0.999397 Mn\n0.750105 0.750361 0.000046 Mn\n0.998545 0.498643 0.999605 Mn\n0.482070 0.250073 0.988479 O\n0.378938 0.909974 0.757442 O\n0.982246 0.749888 0.988983 O\n0.599228 0.117895 0.739281 O\n0.234423 0.501330 0.488884 O\n0.240631 0.473501 0.999026 O\n0.870667 0.839572 0.743046 O\n0.150005 0.130346 0.760509 O\n0.741331 0.974453 0.999782 O\n0.370566 0.338167 0.742007 O\n0.991326 0.725412 0.499582 O\n0.650622 0.630266 0.761076 O\n0.265561 0.997911 0.511151 O\n0.900598 0.380224 0.260720 O\n0.490929 0.220760 0.499226 O\n0.119576 0.588830 0.242151 O\n0.879163 0.409959 0.757107 O\n0.508687 0.773296 0.500336 O\n0.099633 0.621375 0.740177 O\n0.733501 0.999193 0.488083 O\n0.350008 0.370740 0.239558 O\n0.009193 0.277979 0.500820 O\n0.630290 0.659641 0.257181 O\n0.259054 0.029918 0.000898 O\n0.849174 0.871122 0.238930 O\n0.130482 0.161068 0.258282 O\n0.758339 0.528873 0.000286 O\n0.766338 0.499980 0.511872 O\n0.400154 0.876801 0.259791 O\n0.018072 0.249068 0.011613 O\n0.619290 0.088913 0.242471 O\n0.517669 0.749057 0.010957 O\n",
"nsites": 60,
"nelements": 3,
"elements": [
"Li",
"Mn",
"O"
],
"chemical_system": "Li-Mn-O",
"density": 4.056689598243908,
"density_atomic": 0.09942452153383216,
"volume": 603.4728563373897,
"volume_molar": 6.0569974761716985,
"formula_full": "Li12 Mn16 O32",
"formula_reduced": "Li3Mn4O8",
"formula_anonymous": "A3B4C8",
"energy": -451.75544368,
"energy_per_atom": -7.529257394666667,
"energy_above_hull": null,
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"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 60.0002722,
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"updated_at": "2021-11-28T01:37:35.405000Z",
"spacegroup": 1
},
{
"id": "mp-766030",
"created_at": "2022-09-04T14:46:31.355646Z",
"structure_string": "Li12 Mn4 O10 F4\n1.0\n5.830261 0.000000 0.000000\n-2.738683 5.158281 0.000000\n-1.301518 -1.221382 9.692555\nLi Mn O F\n12 4 10 4\ndirect\n0.130329 0.471453 0.609950 Li\n0.121307 0.901218 0.599321 Li\n0.145459 0.679275 0.106629 Li\n0.148768 0.226672 0.102636 Li\n0.408351 0.336205 0.880465 Li\n0.409102 0.067081 0.392631 Li\n0.577259 0.912323 0.611923 Li\n0.586737 0.670473 0.106891 Li\n0.889404 0.824437 0.899607 Li\n0.869925 0.319353 0.891906 Li\n0.843400 0.059223 0.404249 Li\n0.853245 0.516232 0.391131 Li\n0.400666 0.824338 0.874234 Mn\n0.352167 0.537620 0.368211 Mn\n0.615516 0.424841 0.634949 Mn\n0.645758 0.200432 0.132100 Mn\n0.252754 0.518908 0.971017 O\n0.236308 0.729253 0.474823 O\n0.510985 0.139924 0.755411 O\n0.496300 0.628988 0.745485 O\n0.301274 0.017617 0.006688 O\n0.769655 0.026078 0.011021 O\n0.492454 0.361550 0.247625 O\n0.689618 0.688932 0.498522 O\n0.747413 0.250305 0.527276 O\n0.999845 0.369100 0.246765 O\n0.197201 0.194042 0.498833 F\n0.517881 0.870651 0.252193 F\n0.009442 0.689275 0.747945 F\n0.781479 0.544203 0.009560 F\n",
"nsites": 30,
"nelements": 4,
"elements": [
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"Mn",
"O",
"F"
],
"chemical_system": "F-Li-Mn-O",
"density": 3.070663387016692,
"density_atomic": 0.10291767979135409,
"volume": 291.4951061937974,
"volume_molar": 5.8514152011673195,
"formula_full": "Li12 Mn4 O10 F4",
"formula_reduced": "Li6Mn2O5F2",
"formula_anonymous": "A2B2C5D6",
"energy": -186.65400082,
"energy_per_atom": -6.221800027333333,
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"updated_at": "2021-11-28T01:37:39.209000Z",
"spacegroup": 1
},
{
"id": "mp-1175903",
"created_at": "2022-09-04T14:46:31.634775Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n5.143514 0.000000 0.000000\n0.884956 7.648175 0.000000\n2.512027 0.770167 7.305542\nLi Mn Co O\n9 2 5 16\ndirect\n0.505563 0.815162 0.056466 Li\n0.491584 0.683592 0.441746 Li\n0.499729 0.441129 0.189956 Li\n0.499849 0.313017 0.557798 Li\n0.494589 0.064373 0.317274 Li\n0.507442 0.926062 0.688634 Li\n0.496407 0.569583 0.807157 Li\n0.502669 0.187152 0.938253 Li\n0.999397 0.747777 0.751320 Li\n0.001552 0.999466 0.996916 Mn\n0.003727 0.377537 0.874542 Mn\n0.997751 0.873519 0.381832 Co\n0.006447 0.628206 0.118328 Co\n0.998206 0.503943 0.505121 Co\n0.994860 0.255148 0.255086 Co\n0.997779 0.114747 0.625203 Co\n0.774693 0.974681 0.850498 O\n0.776385 0.855686 0.206983 O\n0.779346 0.579553 0.973040 O\n0.769450 0.462489 0.335671 O\n0.778119 0.217374 0.078836 O\n0.760376 0.095435 0.468979 O\n0.762109 0.709395 0.578341 O\n0.781027 0.340031 0.723377 O\n0.229659 0.653603 0.280840 O\n0.231684 0.515264 0.669169 O\n0.225751 0.284460 0.412130 O\n0.223553 0.155668 0.796037 O\n0.228669 0.914558 0.521089 O\n0.235324 0.795600 0.918513 O\n0.230230 0.405514 0.024355 O\n0.216077 0.040276 0.156510 O\n",
"nsites": 32,
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"elements": [
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"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.177515693043011,
"density_atomic": 0.11134732642040393,
"volume": 287.38902880506106,
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"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -209.20270686,
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"spacegroup": 1
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{
"id": "mp-685468",
"created_at": "2022-09-04T14:46:31.430166Z",
"structure_string": "Cr2 Bi28 O47\n1.0\n8.863249 0.000000 0.000000\n-0.049067 8.876581 0.000000\n-0.129141 -0.030970 17.128857\nCr Bi O\n2 28 47\ndirect\n0.001971 0.952748 0.978519 Cr\n0.538478 0.450916 0.478566 Cr\n0.703769 0.107057 0.833332 Bi\n0.611342 0.796395 0.667258 Bi\n0.498072 0.490619 0.839997 Bi\n0.393173 0.197808 0.666146 Bi\n0.283350 0.947603 0.499547 Bi\n0.301743 0.887025 0.828897 Bi\n0.206459 0.610589 0.330529 Bi\n0.109939 0.295513 0.167123 Bi\n0.202781 0.608788 0.667692 Bi\n0.056644 0.284689 0.498212 Bi\n0.111265 0.292472 0.828616 Bi\n0.999563 0.994564 0.339268 Bi\n0.002615 0.000352 0.660158 Bi\n0.892384 0.700146 0.166228 Bi\n0.939607 0.709522 0.500555 Bi\n0.784587 0.445871 0.000418 Bi\n0.802820 0.391156 0.330233 Bi\n0.891348 0.692454 0.829770 Bi\n0.799076 0.387703 0.664263 Bi\n0.701542 0.108064 0.167117 Bi\n0.714161 0.054790 0.498420 Bi\n0.556413 0.784467 0.998867 Bi\n0.608466 0.794825 0.329029 Bi\n0.497818 0.497133 0.159943 Bi\n0.442671 0.210665 0.001212 Bi\n0.391526 0.199555 0.330245 Bi\n0.295864 0.889642 0.164930 Bi\n0.212204 0.553666 0.998130 Bi\n0.835714 0.012043 0.010787 O\n0.746392 0.578056 0.746335 O\n0.682102 0.620676 0.919819 O\n0.622555 0.316723 0.920579 O\n0.578998 0.247841 0.754135 O\n0.499934 0.996740 0.616211 O\n0.505490 0.994830 0.884400 O\n0.418776 0.745825 0.747604 O\n0.376138 0.679432 0.919362 O\n0.246528 0.079225 0.248393 O\n0.321505 0.372663 0.918847 O\n0.249002 0.077164 0.745540 O\n0.252904 0.419933 0.751380 O\n0.179248 0.120842 0.419864 O\n0.179433 0.118410 0.580282 O\n0.122923 0.818676 0.419796 O\n0.079166 0.753964 0.250722 O\n0.124848 0.815964 0.580935 O\n0.998442 0.496484 0.116696 O\n0.084964 0.744856 0.748005 O\n0.006788 0.495751 0.385412 O\n0.999847 0.500454 0.616475 O\n0.921134 0.247036 0.250607 O\n0.007020 0.982889 0.881684 O\n0.999166 0.489832 0.880558 O\n0.877698 0.182385 0.419787 O\n0.923593 0.246320 0.743754 O\n0.881600 0.179128 0.578137 O\n0.818377 0.877987 0.420284 O\n0.816244 0.876558 0.579374 O\n0.754131 0.581508 0.247253 O\n0.752331 0.918711 0.249558 O\n0.680062 0.619573 0.079189 O\n0.746645 0.917087 0.748712 O\n0.622367 0.318429 0.079861 O\n0.709745 0.516836 0.512137 O\n0.581150 0.247724 0.247489 O\n0.497660 0.999648 0.114924 O\n0.485222 0.516486 0.384924 O\n0.500529 0.997047 0.382765 O\n0.443998 0.297733 0.511028 O\n0.417982 0.750149 0.245191 O\n0.377347 0.678952 0.078458 O\n0.319841 0.372391 0.081406 O\n0.249198 0.418560 0.246954 O\n0.146837 0.042184 0.021929 O\n0.014771 0.766496 0.993040 O\n",
"nsites": 77,
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"elements": [
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"Bi",
"O"
],
"chemical_system": "Bi-Cr-O",
"density": 8.264892967758644,
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"volume": 1347.6187796933013,
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"formula_full": "Cr2 Bi28 O47",
"formula_reduced": "Cr2Bi28O47",
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"energy": -487.64943165000005,
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"spacegroup": 1
},
{
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}