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{
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"results": [
{
"id": "mp-1227570",
"created_at": "2022-09-04T14:39:23.802708Z",
"structure_string": "Ca4 La4 Mn8 O24\n1.0\n7.673181 0.000000 0.000000\n0.000000 5.526958 0.000000\n0.000000 0.071513 11.057778\nCa La Mn O\n4 4 8 24\ndirect\n0.000000 0.012573 0.982696 Ca\n0.500000 0.991013 0.518507 Ca\n0.000000 0.481731 0.736617 Ca\n0.500000 0.521247 0.268691 Ca\n0.500000 0.994650 0.011336 La\n0.500000 0.493763 0.757916 La\n0.000000 0.503143 0.235285 La\n0.000000 0.002522 0.489811 La\n0.755071 0.992015 0.749754 Mn\n0.255577 0.008309 0.251321 Mn\n0.744423 0.008309 0.251321 Mn\n0.244929 0.992015 0.749754 Mn\n0.746499 0.500399 0.499471 Mn\n0.253501 0.500399 0.499471 Mn\n0.753290 0.499204 0.999415 Mn\n0.246710 0.499204 0.999415 Mn\n0.000000 0.909087 0.755981 O\n0.500000 0.095820 0.235983 O\n0.213245 0.214588 0.615253 O\n0.710280 0.792317 0.388843 O\n0.289720 0.792317 0.388843 O\n0.786755 0.214588 0.615253 O\n0.784638 0.263184 0.860392 O\n0.289495 0.734810 0.142321 O\n0.710505 0.734810 0.142321 O\n0.215362 0.263184 0.860392 O\n0.500000 0.056860 0.744316 O\n0.000000 0.938830 0.262382 O\n0.705725 0.765013 0.886259 O\n0.204050 0.228556 0.109762 O\n0.795950 0.228556 0.109762 O\n0.294275 0.765013 0.886259 O\n0.000000 0.566027 0.502419 O\n0.500000 0.419454 0.496765 O\n0.500000 0.429315 0.994332 O\n0.000000 0.585865 0.005796 O\n0.285477 0.715080 0.636930 O\n0.788974 0.285574 0.360861 O\n0.211026 0.285574 0.360861 O\n0.714523 0.715080 0.636930 O\n",
"nsites": 40,
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"elements": [
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"La",
"Mn",
"O"
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"volume": 468.9531676204519,
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"formula_full": "Ca4 La4 Mn8 O24",
"formula_reduced": "CaLaMn2O6",
"formula_anonymous": "ABC2D6",
"energy": -330.78697542,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:34:36.287000Z",
"spacegroup": 6
},
{
"id": "mp-1205285",
"created_at": "2022-09-04T14:45:10.373740Z",
"structure_string": "H24 C4 I4 N12 O8 F8\n1.0\n8.044307 0.000000 0.000000\n0.439762 10.440339 0.000000\n3.518081 2.765440 9.551392\nH C I N O F\n24 4 4 12 8 8\ndirect\n0.284152 0.975083 0.689147 H\n0.715848 0.024917 0.310853 H\n0.284842 0.952640 0.530167 H\n0.715158 0.047360 0.469833 H\n0.202257 0.241153 0.508695 H\n0.797743 0.758847 0.491305 H\n0.196352 0.173127 0.376409 H\n0.803648 0.826873 0.623591 H\n0.277130 0.783177 0.875493 H\n0.722870 0.216823 0.124507 H\n0.282201 0.624972 0.848260 H\n0.717799 0.375028 0.151740 H\n0.328508 0.747096 0.488181 H\n0.671492 0.252904 0.511819 H\n0.164453 0.489647 0.147935 H\n0.835547 0.510353 0.852065 H\n0.218969 0.467739 0.473961 H\n0.781031 0.532261 0.526039 H\n0.197190 0.320413 0.158962 H\n0.802810 0.679587 0.841038 H\n0.224333 0.577999 0.313234 H\n0.775667 0.422001 0.686766 H\n0.305012 0.603297 0.626105 H\n0.694988 0.396703 0.373895 H\n0.300126 0.781865 0.676205 C\n0.699874 0.218135 0.323795 C\n0.201324 0.379370 0.328089 C\n0.798676 0.620630 0.671911 C\n0.819011 0.695494 0.191393 I\n0.180989 0.304506 0.808607 I\n0.317281 0.970530 0.192724 I\n0.682719 0.029470 0.807276 I\n0.298502 0.914416 0.626525 N\n0.701498 0.085584 0.373475 N\n0.290742 0.726331 0.809313 N\n0.709258 0.273669 0.190687 N\n0.315110 0.705417 0.590849 N\n0.684890 0.294583 0.409151 N\n0.197486 0.399197 0.198021 N\n0.802514 0.600803 0.801979 N\n0.200053 0.255997 0.409664 N\n0.799947 0.744003 0.590336 N\n0.206887 0.483717 0.377177 N\n0.793113 0.516283 0.622823 N\n0.733402 0.575053 0.359794 O\n0.266598 0.424947 0.640206 O\n0.052738 0.676101 0.133517 O\n0.947262 0.323899 0.866483 O\n0.227444 0.999037 0.362776 O\n0.772556 0.000963 0.637224 O\n0.543977 0.030671 0.128940 O\n0.456023 0.969329 0.871060 O\n0.767746 0.559376 0.101610 F\n0.232254 0.440624 0.898390 F\n0.843964 0.834624 0.289389 F\n0.156036 0.165376 0.710611 F\n0.230352 0.150000 0.106615 F\n0.769648 0.850000 0.893385 F\n0.373759 0.781027 0.287197 F\n0.626241 0.218973 0.712803 F\n",
"nsites": 60,
"nelements": 6,
"elements": [
"H",
"C",
"I",
"N",
"O",
"F"
],
"chemical_system": "C-F-H-I-N-O",
"density": 2.1278254544181525,
"density_atomic": 0.0747965116879631,
"volume": 802.1764470823005,
"volume_molar": 8.051365797810508,
"formula_full": "H24 C4 I4 N12 O8 F8",
"formula_reduced": "H6CIN3(OF)2",
"formula_anonymous": "ABC2D2E3F6",
"energy": -330.80147077,
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"band_gap": 4.0078,
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"updated_at": "2021-11-28T01:36:50.968000Z",
"spacegroup": 2
},
{
"id": "mp-1977420",
"created_at": "2022-09-04T14:47:44.887595Z",
"structure_string": "Li14 Mn8 Co2 O24\n1.0\n2.959469 0.057056 -0.240690\n1.144344 7.432131 1.500618\n2.492063 -7.528797 18.101220\nLi Mn Co O\n14 8 2 24\ndirect\n0.333240 0.333336 0.999961 Li\n0.833462 0.833285 0.500018 Li\n0.768670 0.306131 0.120481 Li\n0.269850 0.806563 0.620730 Li\n0.398015 0.860534 0.379516 Li\n0.896837 0.360125 0.879272 Li\n0.028909 0.553209 0.377820 Li\n0.524396 0.054284 0.877333 Li\n0.137745 0.613473 0.122190 Li\n0.642271 0.112392 0.622669 Li\n0.463408 0.959858 0.126623 Li\n0.963126 0.461120 0.626707 Li\n0.703262 0.206834 0.373376 Li\n0.203556 0.705552 0.873302 Li\n0.506040 0.508060 0.498135 Mn\n0.005102 0.008190 0.997927 Mn\n0.660652 0.658449 0.001844 Mn\n0.161525 0.158475 0.502088 Mn\n0.238948 0.251166 0.248819 Mn\n0.745890 0.752301 0.748700 Mn\n0.927697 0.915524 0.251167 Mn\n0.420817 0.414391 0.751297 Mn\n0.083335 0.083347 0.749998 Co\n0.583335 0.583347 0.250001 Co\n0.443895 0.120246 0.053806 O\n0.944272 0.620445 0.553907 O\n0.722779 0.046396 0.446188 O\n0.222358 0.546213 0.946116 O\n0.597509 0.401802 0.307380 O\n0.103397 0.904662 0.806027 O\n0.569164 0.764888 0.192617 O\n0.063270 0.262030 0.693967 O\n0.711819 0.495698 0.058949 O\n0.214794 0.995106 0.558922 O\n0.454810 0.670964 0.441061 O\n0.951887 0.171534 0.941075 O\n0.993020 0.732256 0.308966 O\n0.452382 0.231655 0.808878 O\n0.173642 0.434439 0.191034 O\n0.714294 0.935044 0.691118 O\n0.083678 0.802443 0.052751 O\n0.583756 0.302332 0.553083 O\n0.082955 0.364213 0.447273 O\n0.582905 0.864298 0.946927 O\n0.276415 0.071024 0.309483 O\n0.771477 0.572088 0.809623 O\n0.890249 0.095672 0.190503 O\n0.395186 0.594605 0.690370 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 3.94502500853339,
"density_atomic": 0.10980514953109279,
"volume": 437.13796852859036,
"volume_molar": 5.484388287540877,
"formula_full": "Li14 Mn8 Co2 O24",
"formula_reduced": "Li7Mn4CoO12",
"formula_anonymous": "AB4C7D12",
"energy": -330.80592458,
"energy_per_atom": -6.891790095416667,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:38:17.775000Z",
"spacegroup": 2
},
{
"id": "mp-572778",
"created_at": "2022-09-04T14:41:26.215783Z",
"structure_string": "Cu12 Bi4 Te8 Cl4 O32\n1.0\n6.448783 0.000000 0.000000\n0.000000 10.024075 0.000000\n0.000000 0.000000 14.532694\nCu Bi Te Cl O\n12 4 8 4 32\ndirect\n0.194476 0.750000 0.640846 Cu\n0.015341 0.012481 0.759332 Cu\n0.305524 0.750000 0.140846 Cu\n0.984659 0.987519 0.240668 Cu\n0.484659 0.487519 0.259332 Cu\n0.694476 0.250000 0.859154 Cu\n0.015341 0.487519 0.759332 Cu\n0.805524 0.250000 0.359154 Cu\n0.484659 0.012481 0.259332 Cu\n0.515341 0.987519 0.740668 Cu\n0.984659 0.512481 0.240668 Cu\n0.515341 0.512481 0.740668 Cu\n0.765179 0.250000 0.635255 Bi\n0.265179 0.750000 0.864745 Bi\n0.234821 0.750000 0.364745 Bi\n0.734821 0.250000 0.135255 Bi\n0.741887 0.563237 0.956850 Te\n0.258113 0.063237 0.043150 Te\n0.241887 0.063237 0.543150 Te\n0.241887 0.436763 0.543150 Te\n0.758113 0.563237 0.456850 Te\n0.758113 0.936763 0.456850 Te\n0.258113 0.436763 0.043150 Te\n0.741887 0.936763 0.956850 Te\n0.779925 0.750000 0.677523 Cl\n0.279925 0.250000 0.822477 Cl\n0.720075 0.750000 0.177523 Cl\n0.220075 0.250000 0.322477 Cl\n0.007357 0.441622 0.114278 O\n0.992643 0.558378 0.885722 O\n0.749949 0.113593 0.762090 O\n0.549549 0.602415 0.859593 O\n0.750051 0.386407 0.262090 O\n0.049549 0.102415 0.640407 O\n0.178386 0.879267 0.536598 O\n0.450451 0.102415 0.140407 O\n0.992643 0.941622 0.885722 O\n0.492643 0.441622 0.614278 O\n0.007357 0.058378 0.114278 O\n0.250051 0.613593 0.237910 O\n0.321614 0.879267 0.036598 O\n0.249949 0.613593 0.737910 O\n0.250051 0.886407 0.237910 O\n0.321614 0.620733 0.036598 O\n0.821614 0.120733 0.463402 O\n0.249949 0.886407 0.737910 O\n0.178386 0.620733 0.536598 O\n0.507357 0.558378 0.385722 O\n0.507357 0.941622 0.385722 O\n0.821614 0.379267 0.463402 O\n0.049549 0.397585 0.640407 O\n0.678386 0.120733 0.963402 O\n0.950451 0.602415 0.359593 O\n0.678386 0.379267 0.963402 O\n0.450451 0.397585 0.140407 O\n0.749949 0.386407 0.762090 O\n0.750051 0.113593 0.262090 O\n0.492643 0.058378 0.614278 O\n0.549549 0.897585 0.859593 O\n0.950451 0.897585 0.359593 O\n",
"nsites": 60,
"nelements": 5,
"elements": [
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"Bi",
"Te",
"Cl",
"O"
],
"chemical_system": "Bi-Cl-Cu-O-Te",
"density": 5.7854309353720055,
"density_atomic": 0.06386796087383172,
"volume": 939.4381655385445,
"volume_molar": 9.429048113648827,
"formula_full": "Cu12 Bi4 Te8 Cl4 O32",
"formula_reduced": "Cu3BiTe2ClO8",
"formula_anonymous": "ABC2D3E8",
"energy": -330.8076894,
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"updated_at": "2021-11-28T01:35:16.301000Z",
"spacegroup": 62
},
{
"id": "mp-766466",
"created_at": "2022-09-04T14:40:58.653042Z",
"structure_string": "Li8 Mn4 B8 O24\n1.0\n8.492187 0.000000 0.000000\n0.000000 5.222095 0.000000\n0.000000 4.502619 9.852379\nLi Mn B O\n8 4 8 24\ndirect\n0.670109 0.436383 0.376185 Li\n0.962402 0.944955 0.876480 Li\n0.170109 0.563617 0.123815 Li\n0.462402 0.055045 0.623520 Li\n0.537598 0.944955 0.376480 Li\n0.829891 0.436383 0.876185 Li\n0.037598 0.055045 0.123520 Li\n0.329891 0.563617 0.623815 Li\n0.286233 0.036775 0.871372 Mn\n0.786233 0.963225 0.628628 Mn\n0.213767 0.036775 0.371372 Mn\n0.713767 0.963225 0.128628 Mn\n0.306292 0.462897 0.380112 B\n0.633577 0.954407 0.869454 B\n0.806292 0.537103 0.119888 B\n0.133577 0.045593 0.630546 B\n0.866423 0.954407 0.369454 B\n0.193708 0.462897 0.880112 B\n0.366423 0.045593 0.130546 B\n0.693708 0.537103 0.619888 B\n0.320017 0.885465 0.062139 O\n0.657407 0.308252 0.594553 O\n0.909284 0.760512 0.096719 O\n0.659786 0.585250 0.163576 O\n0.254146 0.168082 0.676072 O\n0.983968 0.079573 0.665190 O\n0.159786 0.414750 0.336424 O\n0.409284 0.239488 0.403281 O\n0.483968 0.920427 0.834810 O\n0.754146 0.831918 0.823928 O\n0.820017 0.114535 0.437861 O\n0.157407 0.691748 0.905447 O\n0.842593 0.308252 0.094553 O\n0.179983 0.885465 0.562139 O\n0.245854 0.168082 0.176072 O\n0.516032 0.079573 0.165190 O\n0.590716 0.760512 0.596719 O\n0.840214 0.585250 0.663576 O\n0.016032 0.920427 0.334810 O\n0.745854 0.831918 0.323928 O\n0.340214 0.414750 0.836424 O\n0.090716 0.239488 0.903281 O\n0.342593 0.691748 0.405447 O\n0.679983 0.114535 0.937861 O\n",
"nsites": 44,
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"elements": [
"Li",
"Mn",
"B",
"O"
],
"chemical_system": "B-Li-Mn-O",
"density": 2.834256386120734,
"density_atomic": 0.10070412250193918,
"volume": 436.92352315718483,
"volume_molar": 5.980033995017471,
"formula_full": "Li8 Mn4 B8 O24",
"formula_reduced": "Li2Mn(BO3)2",
"formula_anonymous": "AB2C2D6",
"energy": -330.81148545,
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"energy_uncorrected": -307.65148545,
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"updated_at": "2021-11-28T01:35:11.665000Z",
"spacegroup": 14
},
{
"id": "mp-1640193",
"created_at": "2022-09-04T14:42:05.966279Z",
"structure_string": "Li14 Mn8 Co2 O24\n1.0\n2.960867 0.057478 -0.240694\n-0.669915 14.805361 3.229392\n0.337674 -0.082300 9.908010\nLi Mn Co O\n14 8 2 24\ndirect\n0.500005 0.166664 0.000002 Li\n0.000006 0.666668 0.000001 Li\n0.979564 0.092928 0.240770 Li\n0.483712 0.592959 0.241094 Li\n0.020422 0.240403 0.759234 Li\n0.516277 0.740377 0.758906 Li\n0.496256 0.087787 0.755815 Li\n0.989257 0.588643 0.754450 Li\n0.503752 0.245543 0.244190 Li\n0.010745 0.744692 0.245549 Li\n0.010133 0.416822 0.253928 Li\n0.506536 0.916590 0.252924 Li\n0.493449 0.416743 0.747075 Li\n0.989867 0.916511 0.746071 Li\n0.009915 0.004915 0.996471 Mn\n0.508494 0.505133 0.996042 Mn\n0.990089 0.328415 0.003543 Mn\n0.491510 0.828198 0.003965 Mn\n0.484139 0.000236 0.497602 Mn\n0.998545 0.502758 0.497938 Mn\n0.515878 0.333096 0.502392 Mn\n0.001411 0.830581 0.502055 Mn\n0.499975 0.666668 0.499996 Co\n0.000006 0.166666 0.500005 Co\n0.531529 0.033326 0.108141 O\n0.030883 0.533350 0.107797 O\n0.468481 0.300003 0.891863 O\n0.969155 0.799986 0.892199 O\n0.947923 0.046996 0.614386 O\n0.461037 0.549414 0.612911 O\n0.052086 0.286335 0.385614 O\n0.538930 0.783921 0.387084 O\n0.988430 0.218509 0.117615 O\n0.492171 0.718226 0.117757 O\n0.011578 0.114820 0.882389 O\n0.507857 0.615109 0.882242 O\n0.515988 0.212154 0.617740 O\n0.970544 0.710752 0.617409 O\n0.484023 0.121180 0.382261 O\n0.029423 0.622584 0.382587 O\n0.511109 0.374957 0.105392 O\n0.011408 0.874701 0.106217 O\n0.988620 0.458632 0.893784 O\n0.488911 0.958375 0.894608 O\n0.970246 0.382101 0.619169 O\n0.459088 0.879909 0.619075 O\n0.540892 0.453426 0.380915 O\n0.029746 0.951236 0.380823 O\n",
"nsites": 48,
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"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 3.948477985132086,
"density_atomic": 0.10990125908956887,
"volume": 436.75568776587255,
"volume_molar": 5.4795921447014475,
"formula_full": "Li14 Mn8 Co2 O24",
"formula_reduced": "Li7Mn4CoO12",
"formula_anonymous": "AB4C7D12",
"energy": -330.81197482,
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"updated_at": "2021-11-28T01:35:38.947000Z",
"spacegroup": 2
},
{
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