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{
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"results": [
{
"id": "mp-1176791",
"created_at": "2022-09-04T14:42:23.002539Z",
"structure_string": "Li18 Mn2 Si4 O20\n1.0\n5.360364 0.000000 0.000000\n-0.203179 5.916626 0.000000\n-2.156512 -1.739473 15.056146\nLi Mn Si O\n18 2 4 20\ndirect\n0.950414 0.653006 0.728267 Li\n0.227831 0.528866 0.614348 Li\n0.767718 0.612667 0.871731 Li\n0.495109 0.160109 0.266547 Li\n0.250490 0.499370 0.986913 Li\n0.824693 0.267357 0.545320 Li\n0.657254 0.166687 0.827963 Li\n0.040966 0.919318 0.266023 Li\n0.801325 0.976795 0.391926 Li\n0.241830 0.058774 0.609057 Li\n0.968612 0.068691 0.728776 Li\n0.150442 0.741935 0.469659 Li\n0.728087 0.520573 0.023178 Li\n0.477881 0.834293 0.723361 Li\n0.436909 0.696150 0.360920 Li\n0.220107 0.396922 0.134136 Li\n0.807510 0.460451 0.390775 Li\n0.003514 0.348467 0.263126 Li\n0.087115 0.928366 0.093344 Mn\n0.026635 0.017391 0.911518 Mn\n0.287883 0.372891 0.813708 Si\n0.304771 0.232800 0.432260 Si\n0.672530 0.653807 0.192049 Si\n0.711531 0.770331 0.564328 Si\n0.846384 0.560340 0.612231 O\n0.998791 0.754564 0.974923 O\n0.284931 0.585785 0.756614 O\n0.608207 0.227089 0.423344 O\n0.159818 0.129265 0.194503 O\n0.505457 0.413418 0.903343 O\n0.231833 0.276571 0.531646 O\n0.006976 0.314194 0.847640 O\n0.340404 0.132912 0.755259 O\n0.175695 0.978300 0.385004 O\n0.109603 0.188198 0.023409 O\n0.872143 0.006722 0.610875 O\n0.663528 0.883726 0.259739 O\n0.465788 0.615322 0.099852 O\n0.737876 0.733762 0.457047 O\n0.959352 0.664592 0.153924 O\n0.817210 0.876369 0.808531 O\n0.415383 0.786706 0.584283 O\n0.665200 0.439565 0.250960 O\n0.180307 0.445316 0.377470 O\n",
"nsites": 44,
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"elements": [
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"Mn",
"Si",
"O"
],
"chemical_system": "Li-Mn-O-Si",
"density": 2.319992193954718,
"density_atomic": 0.092144721029109,
"volume": 477.5097206719001,
"volume_molar": 6.535524436714692,
"formula_full": "Li18 Mn2 Si4 O20",
"formula_reduced": "Li9Mn(SiO5)2",
"formula_anonymous": "AB2C9D10",
"energy": -283.13357468000004,
"energy_per_atom": -6.434853970000001,
"energy_above_hull": null,
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"band_gap": 1.1311,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:49.439000Z",
"spacegroup": 1
},
{
"id": "mp-1179355",
"created_at": "2022-09-04T14:42:24.298754Z",
"structure_string": "Sr2 N4 O20\n1.0\n7.087851 5.094339 0.000000\n-7.087851 5.094339 0.000000\n0.000000 3.626614 5.751886\nSr N O\n2 4 20\ndirect\n0.205986 0.794014 0.250000 Sr\n0.794014 0.205986 0.750000 Sr\n0.825754 0.654184 0.653982 N\n0.345816 0.174246 0.846018 N\n0.174246 0.345816 0.346018 N\n0.654184 0.825754 0.153982 N\n0.920353 0.813758 0.486678 O\n0.186242 0.079647 0.013322 O\n0.079647 0.186242 0.513322 O\n0.813758 0.920353 0.986678 O\n0.899275 0.543870 0.646945 O\n0.456130 0.100725 0.853055 O\n0.100725 0.456130 0.353055 O\n0.543870 0.899275 0.146945 O\n0.677716 0.602516 0.813439 O\n0.397484 0.322284 0.686561 O\n0.322284 0.397484 0.186561 O\n0.602516 0.677716 0.313439 O\n0.292379 0.612572 0.720441 O\n0.387428 0.707621 0.779559 O\n0.707621 0.387428 0.279559 O\n0.612572 0.292379 0.220441 O\n0.090533 0.807628 0.854488 O\n0.192372 0.909467 0.645512 O\n0.909467 0.192372 0.145512 O\n0.807628 0.090533 0.354488 O\n",
"nsites": 26,
"nelements": 3,
"elements": [
"Sr",
"N",
"O"
],
"chemical_system": "N-O-Sr",
"density": 2.20373208709791,
"density_atomic": 0.06259370541369966,
"volume": 415.3772304764286,
"volume_molar": 9.621000578569289,
"formula_full": "Sr2 N4 O20",
"formula_reduced": "Sr(NO5)2",
"formula_anonymous": "AB2C10",
"energy": -156.19453473,
"energy_per_atom": -6.007482104999999,
"energy_above_hull": null,
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"energy_uncorrected": -152.97453473,
"band_gap": 0.8941999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9981262,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:46.839000Z",
"spacegroup": 15
},
{
"id": "mp-1185290",
"created_at": "2022-09-04T14:42:17.718021Z",
"structure_string": "Li3 W1\n1.0\n-1.909797 1.909797 4.389788\n1.909797 -1.909797 4.389788\n1.909797 1.909797 -4.389788\nLi W\n3 1\ndirect\n0.750000 0.250000 0.500000 Li\n0.250000 0.750000 0.500000 Li\n0.500000 0.500000 0.000000 Li\n0.000000 0.000000 0.000000 W\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Li",
"W"
],
"chemical_system": "Li-W",
"density": 5.306528259909113,
"density_atomic": 0.06245713224009045,
"volume": 64.04392671478519,
"volume_molar": 9.642038537489018,
"formula_full": "Li3 W1",
"formula_reduced": "Li3W",
"formula_anonymous": "AB3",
"energy": -14.78390601,
"energy_per_atom": -3.6959765025,
"energy_above_hull": null,
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"energy_uncorrected": -14.78390601,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.0269389,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:46.325000Z",
"spacegroup": 139
},
{
"id": "mp-1216903",
"created_at": "2022-09-04T14:42:23.012251Z",
"structure_string": "Ti1 Cr1 S2\n1.0\n1.719742 -2.978681 0.000000\n1.719742 2.978681 0.000000\n0.000000 0.000000 5.930335\nTi Cr S\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Ti\n0.000000 0.000000 0.500000 Cr\n0.333333 0.666667 0.253980 S\n0.666667 0.333333 0.746020 S\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Ti",
"Cr",
"S"
],
"chemical_system": "Cr-S-Ti",
"density": 4.482065069763771,
"density_atomic": 0.06583600591713769,
"volume": 60.75702716587133,
"volume_molar": 9.147184243800526,
"formula_full": "Ti1 Cr1 S2",
"formula_reduced": "TiCrS2",
"formula_anonymous": "ABC2",
"energy": -30.62332275,
"energy_per_atom": -7.6558306875,
"energy_above_hull": null,
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"energy_uncorrected": -29.61732275,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 3.532854,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:46.722000Z",
"spacegroup": 164
},
{
"id": "mp-1225687",
"created_at": "2022-09-04T14:42:18.052341Z",
"structure_string": "Cu1 Ni1\n1.0\n4.159990 -1.250407 0.000000\n4.159990 1.250407 0.000000\n3.784143 0.000000 2.132908\nCu Ni\n1 1\ndirect\n0.000000 0.000000 0.000000 Cu\n0.500000 0.500000 0.500000 Ni\n",
"nsites": 2,
"nelements": 2,
"elements": [
"Cu",
"Ni"
],
"chemical_system": "Cu-Ni",
"density": 9.147754592774849,
"density_atomic": 0.09013307626618625,
"volume": 22.18941239832405,
"volume_molar": 6.681388242219831,
"formula_full": "Cu1 Ni1",
"formula_reduced": "CuNi",
"formula_anonymous": "AB",
"energy": -9.84238189,
"energy_per_atom": -4.921190945,
"energy_above_hull": null,
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"energy_uncorrected": -9.84238189,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 0.1029717,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:41.597000Z",
"spacegroup": 166
},
{
"id": "mp-1648324",
"created_at": "2022-09-04T14:42:17.727713Z",
"structure_string": "Li8 Co10 Ni2 O24\n1.0\n-2.432961 4.294186 -0.197801\n-0.758359 -1.306976 20.070281\n4.925163 0.046511 -0.200682\nLi Co Ni O\n8 10 2 24\ndirect\n0.566379 0.375413 0.244235 Li\n0.588823 0.872472 0.250816 Li\n0.742323 0.127219 0.413736 Li\n0.762879 0.624993 0.432781 Li\n0.239234 0.373804 0.564392 Li\n0.257311 0.871989 0.586954 Li\n0.412688 0.127249 0.742637 Li\n0.435991 0.626906 0.762117 Li\n0.492481 0.251410 0.493553 Co\n0.501050 0.748416 0.508953 Co\n0.832538 0.250611 0.165278 Co\n0.830018 0.749944 0.165637 Co\n0.163834 0.250591 0.833805 Co\n0.174371 0.748754 0.836931 Co\n0.333048 0.500297 0.662237 Co\n0.333299 0.999789 0.670125 Co\n0.673504 0.999854 0.330085 Co\n0.663097 0.500211 0.331907 Co\n0.997748 0.500185 0.997652 Ni\n0.003224 0.999888 0.000257 Ni\n0.219673 0.304823 0.220749 O\n0.204646 0.798861 0.217050 O\n0.779013 0.199089 0.779795 O\n0.786262 0.698526 0.803434 O\n0.396593 0.051678 0.393424 O\n0.386380 0.553429 0.391828 O\n0.603505 0.447280 0.609896 O\n0.610005 0.947869 0.606366 O\n0.673055 0.053062 0.035147 O\n0.684708 0.550388 0.022602 O\n0.972822 0.450001 0.310491 O\n0.968086 0.946693 0.330007 O\n0.038586 0.053015 0.670263 O\n0.028054 0.549786 0.687391 O\n0.308257 0.450629 0.966897 O\n0.332606 0.946711 0.964881 O\n0.464388 0.196752 0.148465 O\n0.506358 0.695073 0.163097 O\n0.147681 0.196814 0.464970 O\n0.157894 0.693467 0.499909 O\n0.836625 0.304912 0.506599 O\n0.852446 0.801030 0.514599 O\n0.505042 0.304750 0.838310 O\n0.533475 0.805370 0.859743 O\n",
"nsites": 44,
"nelements": 4,
"elements": [
"Li",
"Co",
"Ni",
"O"
],
"chemical_system": "Co-Li-Ni-O",
"density": 4.487044521583687,
"density_atomic": 0.10372687557168356,
"volume": 424.19093178597177,
"volume_molar": 5.805767046206092,
"formula_full": "Li8 Co10 Ni2 O24",
"formula_reduced": "Li4Co5NiO12",
"formula_anonymous": "AB4C5D12",
"energy": -282.27801446,
"energy_per_atom": -6.415409419545455,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -244.32801446,
"band_gap": 0.048,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:44.181000Z",
"spacegroup": 1
},
{
"id": "mp-1224486",
"created_at": "2022-09-04T14:42:24.311247Z",
"structure_string": "K6 Mn8 P10 H6 O40\n1.0\n5.304836 6.357779 0.000000\n-5.304836 6.357779 0.000000\n0.000000 3.273999 13.459662\nK Mn P H O\n6 8 10 6 40\ndirect\n0.000337 0.999445 0.748209 K\n0.999445 0.000337 0.248209 K\n0.691262 0.838637 0.584406 K\n0.167153 0.312306 0.914747 K\n0.312306 0.167153 0.414747 K\n0.838637 0.691262 0.084406 K\n0.041478 0.477666 0.666756 Mn\n0.521523 0.956681 0.833011 Mn\n0.956681 0.521523 0.333011 Mn\n0.477666 0.041478 0.166756 Mn\n0.502087 0.498644 0.500276 Mn\n0.498644 0.502087 0.000276 Mn\n0.355647 0.645499 0.248875 Mn\n0.645499 0.355647 0.748875 Mn\n0.376866 0.623067 0.749809 P\n0.623067 0.376866 0.249809 P\n0.145633 0.730321 0.463620 P\n0.266254 0.858169 0.036789 P\n0.858169 0.266254 0.536789 P\n0.730321 0.145633 0.963620 P\n0.340596 0.207521 0.657878 P\n0.792334 0.659635 0.842384 P\n0.659635 0.792334 0.342384 P\n0.207521 0.340596 0.157878 P\n0.349828 0.936862 0.668157 H\n0.063108 0.650606 0.831742 H\n0.650606 0.063108 0.331742 H\n0.936862 0.349828 0.168157 H\n0.014062 0.989674 0.494707 H\n0.989674 0.014062 0.994707 H\n0.343775 0.344983 0.565512 O\n0.655014 0.657072 0.934902 O\n0.657072 0.655014 0.434902 O\n0.344983 0.343775 0.065512 O\n0.138559 0.670958 0.363938 O\n0.332984 0.861809 0.135407 O\n0.861809 0.332984 0.635407 O\n0.670958 0.138559 0.863938 O\n0.492998 0.172239 0.712259 O\n0.827528 0.507110 0.788297 O\n0.507110 0.827528 0.288297 O\n0.172239 0.492998 0.212259 O\n0.330864 0.042872 0.615077 O\n0.957176 0.669592 0.884915 O\n0.669592 0.957176 0.384915 O\n0.042872 0.330864 0.115077 O\n0.109348 0.925949 0.442322 O\n0.074682 0.899501 0.057025 O\n0.899501 0.074682 0.557025 O\n0.925949 0.109348 0.942322 O\n0.192247 0.612192 0.744319 O\n0.387546 0.807637 0.755526 O\n0.807637 0.387546 0.255526 O\n0.612192 0.192247 0.244319 O\n0.323821 0.683416 0.489162 O\n0.313484 0.677974 0.011590 O\n0.677974 0.313484 0.511590 O\n0.683416 0.323821 0.989162 O\n0.178726 0.251249 0.728403 O\n0.748398 0.821370 0.771822 O\n0.821370 0.748398 0.271822 O\n0.251249 0.178726 0.228403 O\n0.499903 0.564263 0.658471 O\n0.436253 0.500041 0.841093 O\n0.500041 0.436253 0.341093 O\n0.564263 0.499903 0.158471 O\n0.014509 0.667374 0.548379 O\n0.338253 0.986026 0.951914 O\n0.986026 0.338253 0.451914 O\n0.667374 0.014509 0.048379 O\n",
"nsites": 70,
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"elements": [
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"Mn",
"P",
"H",
"O"
],
"chemical_system": "H-K-Mn-O-P",
"density": 2.980963368057032,
"density_atomic": 0.07710037683178561,
"volume": 907.907365391003,
"volume_molar": 7.8107799306076755,
"formula_full": "K6 Mn8 P10 H6 O40",
"formula_reduced": "K3Mn4P5H3O20",
"formula_anonymous": "A3B3C4D5E20",
"energy": -522.91835391,
"energy_per_atom": -7.470262198714285,
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"updated_at": "2021-11-28T01:35:46.582000Z",
"spacegroup": 9
},
{
"id": "mp-1271793",
"created_at": "2022-09-04T14:42:17.733625Z",
"structure_string": "Co6 O8\n1.0\n1.719950 4.786167 2.948723\n-0.024395 -0.016124 5.939464\n5.084095 0.027319 2.947839\nCo O\n6 8\ndirect\n0.625000 0.625000 0.625000 Co\n0.625000 0.625000 0.125000 Co\n0.125000 0.625000 0.625000 Co\n0.254083 0.241500 0.254168 Co\n0.995917 0.008501 0.995831 Co\n0.625000 0.125000 0.625000 Co\n0.389423 0.844758 0.389970 O\n0.403498 0.878561 0.857125 O\n0.392429 0.371481 0.846589 O\n0.846502 0.371438 0.392874 O\n0.391546 0.372928 0.391490 O\n0.857571 0.878520 0.403411 O\n0.860577 0.405243 0.860030 O\n0.858454 0.877072 0.858510 O\n",
"nsites": 14,
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"elements": [
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],
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"density": 5.524739582189392,
"density_atomic": 0.09671845460506542,
"volume": 144.75003821314965,
"volume_molar": 6.226465036678329,
"formula_full": "Co6 O8",
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"formula_anonymous": "A3B4",
"energy": -100.4489235,
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"spacegroup": 166
},
{
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}