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{
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"results": [
{
"id": "mp-1218684",
"created_at": "2022-09-04T14:43:04.512518Z",
"structure_string": "Sr4 Ca1 Y1 Fe1 Cu4 Pb1 O14\n1.0\n-3.811718 3.811718 0.000000\n-3.811718 -3.811718 0.000000\n-3.811718 0.000000 12.073439\nSr Ca Y Fe Cu Pb O\n4 1 1 1 4 1 14\ndirect\n0.104705 0.604705 0.790590 Sr\n0.606004 0.106004 0.787992 Sr\n0.395296 0.895296 0.209410 Sr\n0.893997 0.393996 0.212008 Sr\n0.750000 0.250000 0.500000 Ca\n0.250000 0.750000 0.500000 Y\n0.000000 0.000000 0.000000 Fe\n0.181693 0.181694 0.636613 Cu\n0.678796 0.678796 0.642409 Cu\n0.321204 0.321205 0.357591 Cu\n0.818306 0.818306 0.363387 Cu\n0.500000 0.500000 0.000000 Pb\n0.431086 0.933416 0.626639 O\n0.942274 0.439945 0.626639 O\n0.942274 0.933416 0.626639 O\n0.431086 0.439945 0.626639 O\n0.560054 0.057726 0.373361 O\n0.066585 0.568914 0.373361 O\n0.066584 0.057726 0.373361 O\n0.560055 0.568913 0.373361 O\n0.076281 0.076281 0.847438 O\n0.589243 0.589243 0.821513 O\n0.410757 0.410757 0.178487 O\n0.923719 0.923719 0.152562 O\n0.500571 0.000571 0.998859 O\n0.999429 0.499429 0.001141 O\n",
"nsites": 26,
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"elements": [
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"Y",
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"Cu",
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"O"
],
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"density": 5.777633587414118,
"density_atomic": 0.07410897968869222,
"volume": 350.83467764928844,
"volume_molar": 8.126060816512464,
"formula_full": "Sr4 Ca1 Y1 Fe1 Cu4 Pb1 O14",
"formula_reduced": "Sr4CaYFeCu4PbO14",
"formula_anonymous": "ABCDE4F4G14",
"energy": -169.65221476,
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"updated_at": "2021-11-28T01:35:54.268000Z",
"spacegroup": 119
},
{
"id": "mp-1096855",
"created_at": "2022-09-04T14:43:05.055687Z",
"structure_string": "Ba2 Cu2 Se2 O2\n1.0\n4.309657 0.000000 0.000000\n0.000000 4.309657 0.000000\n0.000000 0.000000 9.781563\nBa Cu Se O\n2 2 2 2\ndirect\n0.000000 0.500000 0.640226 Ba\n0.500000 0.000000 0.359774 Ba\n0.500000 0.500000 0.000000 Cu\n0.000000 0.000000 0.000000 Cu\n0.500000 0.000000 0.869684 Se\n0.000000 0.500000 0.130316 Se\n0.500000 0.500000 0.500000 O\n0.000000 0.000000 0.500000 O\n",
"nsites": 8,
"nelements": 4,
"elements": [
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"O"
],
"chemical_system": "Ba-Cu-O-Se",
"density": 5.407931230909392,
"density_atomic": 0.04403482932118456,
"volume": 181.6743728390315,
"volume_molar": 13.675858071517107,
"formula_full": "Ba2 Cu2 Se2 O2",
"formula_reduced": "BaCuSeO",
"formula_anonymous": "ABCD",
"energy": -41.02791994,
"energy_per_atom": -5.1284899925,
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"band_gap": 0.0,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:36:15.031000Z",
"spacegroup": 129
},
{
"id": "mp-755397",
"created_at": "2022-09-04T14:43:05.053445Z",
"structure_string": "Li10 Mn6 Sn4 O20\n1.0\n-1.181145 5.239482 -0.097946\n-1.656445 -2.699117 7.486607\n10.672092 0.215393 0.187001\nLi Mn Sn O\n10 6 4 20\ndirect\n0.499991 0.500003 0.249998 Li\n0.500000 0.500004 0.750005 Li\n0.906772 0.400613 0.114616 Li\n0.906799 0.400649 0.614648 Li\n0.093170 0.599338 0.385352 Li\n0.093219 0.599408 0.885391 Li\n0.283153 0.778688 0.197511 Li\n0.283096 0.778652 0.697551 Li\n0.716885 0.221342 0.302458 Li\n0.716831 0.221323 0.802472 Li\n0.500043 0.000003 0.499997 Mn\n0.891077 0.896768 0.846236 Mn\n0.108926 0.103233 0.153775 Mn\n0.500077 0.000000 0.999985 Mn\n0.891047 0.896761 0.346223 Mn\n0.108975 0.103252 0.653774 Mn\n0.704671 0.693723 0.050480 Sn\n0.704672 0.693672 0.550486 Sn\n0.295350 0.306266 0.449526 Sn\n0.295328 0.306327 0.949523 Sn\n0.077537 0.842197 0.027981 O\n0.077525 0.842205 0.527979 O\n0.922460 0.157788 0.472026 O\n0.922437 0.157814 0.972015 O\n0.686788 0.939978 0.160399 O\n0.686797 0.939958 0.660403 O\n0.313231 0.060010 0.339618 O\n0.313189 0.060048 0.839581 O\n0.323661 0.547430 0.072904 O\n0.323682 0.547432 0.572904 O\n0.676312 0.452578 0.427091 O\n0.676321 0.452572 0.927104 O\n0.496041 0.228181 0.109570 O\n0.496034 0.228080 0.609560 O\n0.503963 0.771828 0.390415 O\n0.503953 0.771862 0.890428 O\n0.895214 0.655785 0.223285 O\n0.895239 0.655794 0.723287 O\n0.104764 0.344220 0.276722 O\n0.104769 0.344212 0.776721 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
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"Sn",
"O"
],
"chemical_system": "Li-Mn-O-Sn",
"density": 4.7205932595738265,
"density_atomic": 0.09524710699695013,
"volume": 419.9602619036064,
"volume_molar": 6.322649526974958,
"formula_full": "Li10 Mn6 Sn4 O20",
"formula_reduced": "Li5Mn3(SnO5)2",
"formula_anonymous": "A2B3C5D10",
"energy": -274.88389087,
"energy_per_atom": -6.87209727175,
"energy_above_hull": null,
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"total_magnetization": 1.32e-05,
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"updated_at": "2021-11-28T01:36:00.563000Z",
"spacegroup": 2
},
{
"id": "mp-760328",
"created_at": "2022-09-04T14:43:05.060947Z",
"structure_string": "Li6 Co2 Ni6 O16\n1.0\n2.840203 -4.922510 0.006474\n-5.682094 -0.000947 -0.004297\n0.010451 -0.022015 -9.186287\nLi Co Ni O\n6 2 6 16\ndirect\n0.168887 0.830708 0.053334 Li\n0.662974 0.831768 0.053141 Li\n0.168642 0.337971 0.053332 Li\n0.830858 0.662094 0.553045 Li\n0.338137 0.169094 0.553124 Li\n0.831054 0.168313 0.552747 Li\n0.333424 0.666663 0.508713 Co\n0.666641 0.333443 0.008643 Co\n0.169779 0.830079 0.786177 Ni\n0.660071 0.830120 0.786091 Ni\n0.169804 0.339761 0.786125 Ni\n0.830115 0.660328 0.286140 Ni\n0.339765 0.169949 0.286139 Ni\n0.830044 0.169865 0.286136 Ni\n0.163890 0.836272 0.410047 O\n0.481885 0.963464 0.651036 O\n0.672836 0.836562 0.409461 O\n0.331381 0.666192 0.894767 O\n0.036267 0.517683 0.650569 O\n0.481775 0.518183 0.651570 O\n0.836266 0.672901 0.909653 O\n0.163836 0.327544 0.409719 O\n0.518224 0.481965 0.150437 O\n0.665117 0.333414 0.394869 O\n0.001392 0.000031 0.186859 O\n0.963396 0.481527 0.151208 O\n0.001553 0.000373 0.686882 O\n0.327548 0.164046 0.909996 O\n0.518153 0.036289 0.150837 O\n0.836458 0.163396 0.909317 O\n",
"nsites": 30,
"nelements": 4,
"elements": [
"Li",
"Co",
"Ni",
"O"
],
"chemical_system": "Co-Li-Ni-O",
"density": 4.960685954239697,
"density_atomic": 0.11674631328712076,
"volume": 256.9674292516571,
"volume_molar": 5.158313432296068,
"formula_full": "Li6 Co2 Ni6 O16",
"formula_reduced": "Li3CoNi3O8",
"formula_anonymous": "AB3C3D8",
"energy": -176.20624081,
"energy_per_atom": -5.873541360333333,
"energy_above_hull": null,
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"energy_uncorrected": -146.69224081,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:59.944000Z",
"spacegroup": 186
},
{
"id": "mp-776595",
"created_at": "2022-09-04T14:43:05.071010Z",
"structure_string": "Li4 V3 Cr3 Sb2 O16\n1.0\n2.995045 5.197200 0.000000\n-2.995045 5.197200 0.000000\n0.000000 0.094605 9.696727\nLi V Cr Sb O\n4 3 3 2 16\ndirect\n0.332843 0.332843 0.903493 Li\n0.999412 0.999412 0.990418 Li\n0.999307 0.999307 0.490693 Li\n0.666933 0.666933 0.400313 Li\n0.170128 0.170128 0.216575 V\n0.342877 0.824034 0.715271 V\n0.824034 0.342877 0.715271 V\n0.169694 0.658979 0.213605 Cr\n0.658979 0.169694 0.213605 Cr\n0.830394 0.830394 0.713381 Cr\n0.333115 0.333115 0.487725 Sb\n0.666803 0.666803 0.989176 Sb\n0.163624 0.665359 0.593819 O\n0.480794 0.480794 0.342121 O\n0.332562 0.332562 0.109026 O\n0.999160 0.999160 0.304251 O\n0.000185 0.000185 0.803810 O\n0.665359 0.163624 0.593819 O\n0.037531 0.483419 0.345297 O\n0.483419 0.037531 0.345297 O\n0.833847 0.833847 0.096094 O\n0.165373 0.165373 0.591693 O\n0.525478 0.962251 0.845105 O\n0.962251 0.525478 0.845105 O\n0.667821 0.667821 0.607099 O\n0.330613 0.833510 0.094337 O\n0.518211 0.518211 0.848310 O\n0.833510 0.330613 0.094337 O\n",
"nsites": 28,
"nelements": 5,
"elements": [
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"V",
"Cr",
"Sb",
"O"
],
"chemical_system": "Cr-Li-O-Sb-V",
"density": 4.599098658362828,
"density_atomic": 0.09275345274775919,
"volume": 301.87555471541674,
"volume_molar": 6.492632437497576,
"formula_full": "Li4 V3 Cr3 Sb2 O16",
"formula_reduced": "Li4V3Cr3(SbO8)2",
"formula_anonymous": "A2B3C3D4E16",
"energy": -217.18566605,
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"energy_above_hull": null,
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"energy_uncorrected": -195.09666605,
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"updated_at": "2021-11-28T01:36:03.898000Z",
"spacegroup": 8
},
{
"id": "mp-773418",
"created_at": "2022-09-04T14:43:05.088783Z",
"structure_string": "Li8 Ni4 Sn4 O16\n1.0\n-3.175278 5.077008 -0.000062\n-0.000045 0.000046 -5.988167\n-5.955336 -7.256057 -2.994073\nLi Ni Sn O\n8 4 4 16\ndirect\n0.874998 0.625001 0.250000 Li\n0.374998 0.125001 0.250000 Li\n0.624999 0.375001 0.750000 Li\n0.124998 0.875001 0.750000 Li\n0.500000 0.000000 0.000001 Li\n0.999999 0.500000 0.000001 Li\n0.249999 0.750000 0.500001 Li\n0.749999 0.250000 0.500000 Li\n0.749995 0.750000 0.500003 Ni\n0.499995 0.499998 0.999999 Ni\n0.250002 0.250000 0.499999 Ni\n0.000017 0.000004 0.999999 Ni\n0.375007 0.624998 0.250000 Sn\n0.875005 0.124996 0.249999 Sn\n0.125002 0.374995 0.750001 Sn\n0.625008 0.874994 0.750001 Sn\n0.489682 0.510320 0.479357 O\n0.989674 0.010322 0.479357 O\n0.239677 0.260325 0.979357 O\n0.739679 0.760317 0.979356 O\n0.260324 0.739681 0.020643 O\n0.760316 0.239679 0.020642 O\n0.010320 0.489684 0.520642 O\n0.510319 0.989676 0.520643 O\n0.631544 0.868455 0.263093 O\n0.131543 0.368455 0.263091 O\n0.381544 0.618456 0.763093 O\n0.881544 0.118455 0.763092 O\n0.618453 0.381547 0.236907 O\n0.118453 0.881547 0.236908 O\n0.368454 0.131546 0.736909 O\n0.868453 0.631546 0.736907 O\n",
"nsites": 32,
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"elements": [
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"Sn",
"O"
],
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"density": 5.315102212750286,
"density_atomic": 0.10030685534103273,
"volume": 319.02106681745107,
"volume_molar": 6.003718030562673,
"formula_full": "Li8 Ni4 Sn4 O16",
"formula_reduced": "Li2NiSnO4",
"formula_anonymous": "ABC2D4",
"energy": -196.30435182,
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"updated_at": "2021-11-28T01:36:09.688000Z",
"spacegroup": 119
},
{
"id": "mp-14037",
"created_at": "2022-09-04T14:43:05.088865Z",
"structure_string": "Na1 Tl2 Rh1 F6\n1.0\n0.000000 4.336208 4.336208\n4.336208 0.000000 4.336208\n4.336208 4.336208 0.000000\nNa Tl Rh F\n1 2 1 6\ndirect\n0.500000 0.500000 0.500000 Na\n0.250000 0.250000 0.250000 Tl\n0.750000 0.750000 0.750000 Tl\n0.000000 0.000000 0.000000 Rh\n0.766883 0.766883 0.233117 F\n0.766883 0.233117 0.766883 F\n0.233117 0.766883 0.233117 F\n0.766883 0.233117 0.233117 F\n0.233117 0.233117 0.766883 F\n0.233117 0.766883 0.766883 F\n",
"nsites": 10,
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"elements": [
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"Tl",
"Rh",
"F"
],
"chemical_system": "F-Na-Rh-Tl",
"density": 6.60542456792536,
"density_atomic": 0.06132530054672259,
"volume": 163.06483475578221,
"volume_molar": 9.819993879054605,
"formula_full": "Na1 Tl2 Rh1 F6",
"formula_reduced": "NaTl2RhF6",
"formula_anonymous": "ABC2D6",
"energy": -47.043407,
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"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -44.27140700000001,
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"total_magnetization": 8.2e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:55.580000Z",
"spacegroup": 225
},
{
"id": "mp-1234536",
"created_at": "2022-09-04T14:43:05.093852Z",
"structure_string": "Mg1 Mn4 Co2 O12\n1.0\n5.082758 0.024188 -0.042951\n2.549490 4.396108 0.002284\n-0.085599 0.054802 10.237235\nMg Mn Co O\n1 4 2 12\ndirect\n0.495336 0.833359 0.250083 Mg\n0.331459 0.331544 0.000522 Mn\n0.328053 0.833585 0.511053 Mn\n0.666887 0.166082 0.499557 Mn\n0.672411 0.664381 0.989368 Mn\n0.997682 0.004227 0.990794 Co\n0.997862 0.503153 0.508793 Co\n0.994777 0.158469 0.597393 O\n0.003613 0.344249 0.096685 O\n0.005876 0.652472 0.901933 O\n0.344200 0.008477 0.899858 O\n0.000094 0.846035 0.403744 O\n0.341744 0.144136 0.399396 O\n0.348102 0.493215 0.598215 O\n0.349006 0.670771 0.097934 O\n0.653292 0.984277 0.101828 O\n0.659207 0.334437 0.904232 O\n0.646210 0.518416 0.399997 O\n0.664188 0.846216 0.598615 O\n",
"nsites": 19,
"nelements": 4,
"elements": [
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"Mn",
"Co",
"O"
],
"chemical_system": "Co-Mg-Mn-O",
"density": 4.032612594876728,
"density_atomic": 0.08330034604691111,
"volume": 228.09028895630314,
"volume_molar": 7.229430663599637,
"formula_full": "Mg1 Mn4 Co2 O12",
"formula_reduced": "MgMn4(CoO6)2",
"formula_anonymous": "AB2C4D12",
"energy": -143.79260833,
"energy_per_atom": -7.568032017368421,
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"updated_at": "2021-11-28T01:35:56.535000Z",
"spacegroup": 5
},
{
"id": "mp-754889",
"created_at": "2022-09-04T14:43:05.095215Z",
"structure_string": "Li2 Mn4 B4 O12\n1.0\n-5.860548 -0.123237 0.069185\n2.223279 8.106508 -3.801928\n1.951539 -2.658295 -4.101722\nLi Mn B O\n2 4 4 12\ndirect\n0.665934 0.188597 0.253742 Li\n0.334067 0.811403 0.746257 Li\n0.749895 0.396091 0.768011 Mn\n0.753447 0.876500 0.272241 Mn\n0.246549 0.123494 0.727763 Mn\n0.250090 0.603917 0.231987 Mn\n0.744109 0.059841 0.774930 B\n0.734597 0.532074 0.271347 B\n0.265401 0.467927 0.728659 B\n0.255896 0.940158 0.225065 B\n0.834702 0.076811 0.560687 O\n0.875134 0.563452 0.102419 O\n0.718302 0.401893 0.385767 O\n0.681339 0.182473 0.871060 O\n0.612670 0.637998 0.299055 O\n0.301143 0.073494 0.123132 O\n0.698862 0.926503 0.876860 O\n0.387328 0.362000 0.700957 O\n0.318665 0.817524 0.128935 O\n0.281697 0.598106 0.614236 O\n0.124868 0.436553 0.897586 O\n0.165304 0.923191 0.439308 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
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"Mn",
"B",
"O"
],
"chemical_system": "B-Li-Mn-O",
"density": 3.08488943384027,
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"volume": 252.38459795163624,
"volume_molar": 6.908616247821642,
"formula_full": "Li2 Mn4 B4 O12",
"formula_reduced": "LiMn2(BO3)2",
"formula_anonymous": "AB2C2D6",
"energy": -180.01478923,
"energy_per_atom": -8.182490419545454,
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"updated_at": "2021-11-28T01:35:53.836000Z",
"spacegroup": 2
},
{
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{
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}