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{
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"results": [
{
"id": "mp-1105692",
"created_at": "2022-09-04T14:42:50.293622Z",
"structure_string": "Tl4 Hg6 Se8\n1.0\n3.521763 6.280784 0.000000\n-3.521763 6.280784 0.000000\n0.000000 6.209606 12.402262\nTl Hg Se\n4 6 8\ndirect\n0.088284 0.253878 0.948187 Tl\n0.746122 0.911716 0.551813 Tl\n0.911716 0.746122 0.051813 Tl\n0.253878 0.088284 0.448187 Tl\n0.132989 0.867011 0.250000 Hg\n0.867011 0.132989 0.750000 Hg\n0.556836 0.322109 0.152546 Hg\n0.677891 0.443164 0.347454 Hg\n0.443164 0.677891 0.847454 Hg\n0.322109 0.556836 0.652546 Hg\n0.717484 0.921503 0.259909 Se\n0.078497 0.282516 0.240091 Se\n0.282516 0.078497 0.740091 Se\n0.921503 0.717484 0.759909 Se\n0.263919 0.547064 0.430042 Se\n0.452936 0.736081 0.069958 Se\n0.736081 0.452936 0.569958 Se\n0.547064 0.263919 0.930042 Se\n",
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"spacegroup": 15
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{
"id": "mp-560333",
"created_at": "2022-09-04T14:42:50.356220Z",
"structure_string": "Ta2 Te4 Br10 O1\n1.0\n7.455005 0.000000 0.000000\n-2.387436 8.591306 0.000000\n-0.323836 -1.220428 9.599238\nTa Te Br O\n2 4 10 1\ndirect\n0.514476 0.362781 0.633729 Ta\n0.485524 0.637219 0.366271 Ta\n0.084939 0.814352 0.001131 Te\n0.915061 0.185648 0.998869 Te\n0.814265 0.893515 0.850182 Te\n0.185735 0.106485 0.149818 Te\n0.537990 0.166334 0.822686 Br\n0.397188 0.527383 0.821176 Br\n0.851228 0.531515 0.722332 Br\n0.190993 0.195441 0.570352 Br\n0.338436 0.793606 0.533454 Br\n0.661564 0.206394 0.466546 Br\n0.809007 0.804559 0.429648 Br\n0.148772 0.468485 0.277668 Br\n0.602812 0.472617 0.178824 Br\n0.462010 0.833666 0.177314 Br\n0.500000 0.500000 0.500000 O\n",
"nsites": 17,
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"elements": [
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"density": 4.557288970243012,
"density_atomic": 0.02765063026534773,
"volume": 614.8141954400478,
"volume_molar": 21.779397801094813,
"formula_full": "Ta2 Te4 Br10 O1",
"formula_reduced": "Ta2Te4Br10O",
"formula_anonymous": "AB2C4D10",
"energy": -77.66312933,
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"updated_at": "2021-11-28T01:35:53.072000Z",
"spacegroup": 2
},
{
"id": "mp-979176",
"created_at": "2022-09-04T14:42:50.552197Z",
"structure_string": "Tm2 Ag1 Hg1\n1.0\n0.000000 3.635505 3.635505\n3.635505 0.000000 3.635505\n3.635505 3.635505 0.000000\nTm Ag Hg\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Tm\n0.750000 0.750000 0.750000 Tm\n0.500000 0.500000 0.500000 Ag\n0.000000 0.000000 0.000000 Hg\n",
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"elements": [
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"chemical_system": "Ag-Hg-Tm",
"density": 11.16803860125535,
"density_atomic": 0.04162322789249515,
"volume": 96.10018738410284,
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"formula_full": "Tm2 Ag1 Hg1",
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"formula_anonymous": "ABC2",
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"updated_at": "2021-11-28T01:35:55.061000Z",
"spacegroup": 225
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{
"id": "mp-759165",
"created_at": "2022-09-04T14:42:50.267293Z",
"structure_string": "Na16 Fe4 O20\n1.0\n0.000000 0.000001 4.571034\n7.456860 0.003255 0.000001\n0.006487 14.890179 0.000006\nNa Fe O\n16 4 20\ndirect\n0.500001 0.291731 0.052834 Na\n0.500002 0.291551 0.552253 Na\n0.000002 0.791033 0.302242 Na\n0.999992 0.791416 0.802736 Na\n0.999994 0.394117 0.895614 Na\n0.999998 0.394464 0.395355 Na\n0.500002 0.893928 0.145958 Na\n0.499999 0.894272 0.645806 Na\n0.999998 0.605500 0.104423 Na\n0.999993 0.606026 0.604084 Na\n0.499999 0.105584 0.354304 Na\n0.500003 0.104839 0.854403 Na\n0.500000 0.708487 0.947708 Na\n0.500001 0.708708 0.447303 Na\n0.999999 0.209239 0.197169 Na\n0.999997 0.208264 0.697340 Na\n0.000089 0.000214 0.500290 Fe\n0.499671 0.500682 0.749818 Fe\n0.000204 0.000222 0.000156 Fe\n0.499935 0.500002 0.249849 Fe\n0.499795 0.000150 0.000342 O\n0.499913 0.000113 0.500300 O\n0.000083 0.499974 0.249786 O\n0.000300 0.500201 0.749801 O\n0.999994 0.238303 0.032993 O\n0.999998 0.238468 0.533274 O\n0.500004 0.738115 0.283156 O\n0.500013 0.738983 0.783858 O\n0.500013 0.433098 0.869445 O\n0.500005 0.433436 0.369237 O\n0.999993 0.933408 0.119206 O\n0.999995 0.933114 0.619504 O\n0.500006 0.566276 0.130546 O\n0.500011 0.566618 0.630116 O\n0.999996 0.066084 0.380874 O\n0.999994 0.066054 0.880745 O\n0.999994 0.762235 0.966718 O\n0.999995 0.762200 0.466670 O\n0.500005 0.261721 0.216725 O\n0.500013 0.261174 0.717062 O\n",
"nsites": 40,
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"elements": [
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"Fe",
"O"
],
"chemical_system": "Fe-Na-O",
"density": 2.981223836214193,
"density_atomic": 0.07881152192926624,
"volume": 507.5400020304165,
"volume_molar": 7.641193333894635,
"formula_full": "Na16 Fe4 O20",
"formula_reduced": "Na4FeO5",
"formula_anonymous": "AB4C5",
"energy": -211.59212315,
"energy_per_atom": -5.289803078749999,
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"updated_at": "2021-11-28T01:35:50.404000Z",
"spacegroup": 87
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{
"id": "mp-758570",
"created_at": "2022-09-04T14:42:50.268135Z",
"structure_string": "Li2 V4 C8 O24\n1.0\n-4.696362 5.051664 5.162260\n4.696362 -5.051664 5.162260\n4.696362 5.051664 -5.162260\nLi V C O\n2 4 8 24\ndirect\n0.066729 0.316729 0.750000 Li\n0.433271 0.183271 0.250000 Li\n0.217892 0.250000 0.467892 V\n0.768679 0.018679 0.750000 V\n0.282108 0.750000 0.032108 V\n0.731321 0.481321 0.250000 V\n0.417047 0.444352 0.930341 C\n0.517793 0.573506 0.484492 C\n0.910986 0.926494 0.444287 C\n0.082953 0.013294 0.027306 C\n0.982207 0.466699 0.055713 C\n0.014012 0.486706 0.569659 C\n0.485988 0.055647 0.472694 C\n0.589014 0.033301 0.015508 C\n0.540759 0.457236 0.348478 O\n0.298787 0.336318 0.744359 O\n0.027332 0.987770 0.396287 O\n0.391238 0.573538 0.043496 O\n0.408517 0.512230 0.539562 O\n0.802074 0.742250 0.348014 O\n0.952891 0.946190 0.857095 O\n0.891242 0.042764 0.583522 O\n0.108762 0.152258 0.182299 O\n0.959241 0.307719 0.916478 O\n0.605764 0.757750 0.559824 O\n0.030041 0.347742 0.456504 O\n0.894236 0.454059 0.151986 O\n0.091959 0.554428 0.755641 O\n0.697926 0.045941 0.940176 O\n0.469959 0.926462 0.317701 O\n0.589095 0.095796 0.642905 O\n0.910905 0.553810 0.506700 O\n0.408041 0.163682 0.462469 O\n0.472668 0.868955 0.960438 O\n0.608758 0.192281 0.151522 O\n0.091483 0.631045 0.103713 O\n0.547109 0.404204 0.993300 O\n0.201213 0.945572 0.037531 O\n",
"nsites": 38,
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"elements": [
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"V",
"C",
"O"
],
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"density_atomic": 0.07756891360743677,
"volume": 489.88696931236666,
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"formula_full": "Li2 V4 C8 O24",
"formula_reduced": "LiV2(CO3)4",
"formula_anonymous": "AB2C4D12",
"energy": -309.8203464400001,
"energy_per_atom": -8.15316701157895,
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"spacegroup": 24
},
{
"id": "mp-1094579",
"created_at": "2022-09-04T14:42:50.272928Z",
"structure_string": "Li2 Mg4\n1.0\n1.562688 -8.228166 0.000000\n1.562688 8.228166 0.000000\n0.000000 0.000000 5.069189\nLi Mg\n2 4\ndirect\n0.444811 0.555189 0.250000 Li\n0.555189 0.444811 0.750000 Li\n0.108822 0.891178 0.250000 Mg\n0.779331 0.220669 0.250000 Mg\n0.220669 0.779331 0.750000 Mg\n0.891178 0.108822 0.750000 Mg\n",
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"volume": 130.35983481263884,
"volume_molar": 13.084087911534324,
"formula_full": "Li2 Mg4",
"formula_reduced": "LiMg2",
"formula_anonymous": "AB2",
"energy": -10.49772968,
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"spacegroup": 63
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{
"id": "mp-1177082",
"created_at": "2022-09-04T14:42:50.281951Z",
"structure_string": "Li5 Mn1 F8\n1.0\n2.856171 -4.430829 0.000000\n2.856171 4.430829 0.000000\n0.000000 0.000000 5.821280\nLi Mn F\n5 1 8\ndirect\n0.500000 0.000000 0.235547 Li\n0.500000 0.000000 0.764453 Li\n0.500000 0.500000 0.000000 Li\n0.000000 0.500000 0.764453 Li\n0.000000 0.500000 0.235547 Li\n0.500000 0.500000 0.500000 Mn\n0.726997 0.273003 0.000000 F\n0.736669 0.263331 0.500000 F\n0.273491 0.273491 0.736212 F\n0.726509 0.726509 0.736212 F\n0.273491 0.273491 0.263788 F\n0.726509 0.726509 0.263788 F\n0.263331 0.736669 0.500000 F\n0.273003 0.726997 0.000000 F\n",
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"volume": 147.3389869681919,
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"formula_full": "Li5 Mn1 F8",
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{
"id": "mp-554094",
"created_at": "2022-09-04T14:42:50.282973Z",
"structure_string": "Ca2 Mg4 S6 O24\n1.0\n4.234792 -7.334876 0.000000\n4.234792 7.334876 0.000000\n0.000000 0.000000 7.447176\nCa Mg S O\n2 4 6 24\ndirect\n0.000000 0.000000 0.000000 Ca\n0.000000 0.000000 0.500000 Ca\n0.666667 0.333333 0.952839 Mg\n0.333333 0.666667 0.047161 Mg\n0.333333 0.666667 0.452839 Mg\n0.666667 0.333333 0.547161 Mg\n0.033499 0.670064 0.750000 S\n0.670064 0.636565 0.250000 S\n0.636565 0.966501 0.750000 S\n0.363435 0.033499 0.250000 S\n0.966501 0.329936 0.250000 S\n0.329936 0.363435 0.750000 S\n0.872392 0.480223 0.750000 O\n0.162777 0.963337 0.250000 O\n0.441527 0.142345 0.085802 O\n0.199439 0.162777 0.750000 O\n0.607830 0.127608 0.750000 O\n0.519777 0.392170 0.750000 O\n0.857655 0.299182 0.085802 O\n0.142345 0.700818 0.585802 O\n0.299182 0.441527 0.585802 O\n0.127608 0.519777 0.250000 O\n0.036663 0.199439 0.250000 O\n0.963337 0.800561 0.750000 O\n0.800561 0.837223 0.250000 O\n0.299182 0.441527 0.914198 O\n0.142345 0.700818 0.914198 O\n0.480223 0.607830 0.250000 O\n0.700818 0.558473 0.085802 O\n0.441527 0.142345 0.414198 O\n0.392170 0.872392 0.250000 O\n0.857655 0.299182 0.414198 O\n0.700818 0.558473 0.414198 O\n0.837223 0.036663 0.750000 O\n0.558473 0.857655 0.585802 O\n0.558473 0.857655 0.914198 O\n",
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"elements": [
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"S",
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],
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"density": 2.7053961702041955,
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"volume": 462.64350933038645,
"volume_molar": 7.739178708022114,
"formula_full": "Ca2 Mg4 S6 O24",
"formula_reduced": "CaMg2(SO4)3",
"formula_anonymous": "AB2C3D12",
"energy": -243.94260254,
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{
"id": "mp-1235280",
"created_at": "2022-09-04T14:42:50.284097Z",
"structure_string": "Li1 Fe8 O14 F2\n1.0\n4.711560 0.012226 0.013272\n0.012241 4.726971 0.003018\n0.033515 0.008049 11.895977\nLi Fe O F\n1 8 14 2\ndirect\n0.975900 0.499758 0.878230 Li\n0.005374 0.992981 0.011264 Fe\n0.000426 0.991230 0.253878 Fe\n0.029613 0.019367 0.500560 Fe\n0.007814 0.991116 0.742996 Fe\n0.499624 0.491520 0.126630 Fe\n0.499608 0.488050 0.631585 Fe\n0.471657 0.530264 0.877660 Fe\n0.501407 0.490883 0.371731 Fe\n0.199761 0.806909 0.132656 O\n0.216998 0.816975 0.620565 O\n0.186100 0.835188 0.878493 O\n0.202109 0.812370 0.377121 O\n0.273342 0.333948 0.996299 O\n0.306279 0.302072 0.249105 O\n0.323389 0.319360 0.499231 O\n0.269682 0.336665 0.761589 O\n0.702773 0.670334 0.997019 O\n0.698084 0.678951 0.251865 O\n0.708128 0.671439 0.759684 O\n0.799073 0.176439 0.129797 O\n0.816198 0.182815 0.377413 O\n0.809047 0.185539 0.623049 O\n0.714976 0.688400 0.501307 F\n0.768747 0.173544 0.878052 F\n",
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"formula_full": "Li1 Fe8 O14 F2",
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{
"id": "mp-570668",
"created_at": "2022-09-04T14:42:50.356806Z",
"structure_string": "La4 Se8\n1.0\n4.280068 0.000000 0.000000\n0.000000 8.562773 0.000000\n0.000000 0.031834 8.638033\nLa Se\n4 8\ndirect\n0.220240 0.127767 0.723544 La\n0.279760 0.627767 0.723544 La\n0.779760 0.872233 0.276456 La\n0.720240 0.372233 0.276456 La\n0.677650 0.117239 0.997629 Se\n0.177650 0.382761 0.002371 Se\n0.822350 0.617239 0.997629 Se\n0.758623 0.874905 0.634515 Se\n0.258623 0.625095 0.365485 Se\n0.322350 0.882761 0.002371 Se\n0.741377 0.374905 0.634515 Se\n0.241377 0.125095 0.365485 Se\n",
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"formula_full": "La4 Se8",
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"energy_uncorrected": -68.81041018,
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"updated_at": "2021-11-28T01:35:51.533000Z",
"spacegroup": 14
},
{
"id": "mp-12681",
"created_at": "2022-09-04T14:42:50.560512Z",
"structure_string": "Li1 Mn1 Te2\n1.0\n4.240676 0.000000 0.000000\n-2.120338 3.672533 0.000000\n0.000000 0.000000 7.213493\nLi Mn Te\n1 1 2\ndirect\n0.666667 0.333333 0.796971 Li\n0.000000 0.000000 0.348770 Mn\n0.000000 0.000000 0.997302 Te\n0.333333 0.666667 0.509657 Te\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Li",
"Mn",
"Te"
],
"chemical_system": "Li-Mn-Te",
"density": 4.686733132184738,
"density_atomic": 0.035605212115264004,
"volume": 112.34310266291588,
"volume_molar": 16.91364944128026,
"formula_full": "Li1 Mn1 Te2",
"formula_reduced": "LiMnTe2",
"formula_anonymous": "ABC2",
"energy": -19.4354543,
"energy_per_atom": -4.858863575,
"energy_above_hull": null,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:35:51.031000Z",
"spacegroup": 156
},
{
"id": "mp-1175775",
"created_at": "2022-09-04T14:42:48.300035Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n5.934196 0.000000 0.000000\n-1.653864 -6.232544 0.000000\n-1.887690 0.309682 -7.643477\nLi Mn Co O\n9 2 5 16\ndirect\n0.126365 0.619050 0.870770 Li\n0.746430 0.247876 0.747697 Li\n0.008237 0.492349 0.503672 Li\n0.621284 0.126225 0.379686 Li\n0.877490 0.376628 0.123647 Li\n0.497063 0.011679 0.992003 Li\n0.374369 0.879583 0.623215 Li\n0.249122 0.748178 0.256015 Li\n0.248133 0.251205 0.747753 Li\n0.005385 0.001161 0.997990 Mn\n0.618587 0.620380 0.873415 Mn\n0.872346 0.880357 0.625143 Co\n0.490350 0.498316 0.504087 Co\n0.123326 0.126537 0.382252 Co\n0.754907 0.747838 0.250915 Co\n0.380684 0.371358 0.120283 Co\n0.929729 0.699118 0.051114 O\n0.568926 0.331602 0.933154 O\n0.783235 0.578866 0.691913 O\n0.424635 0.198775 0.545486 O\n0.674031 0.450577 0.300830 O\n0.306177 0.069093 0.171831 O\n0.150767 0.941180 0.818828 O\n0.052737 0.820626 0.428799 O\n0.329320 0.572082 0.698521 O\n0.930842 0.167164 0.561205 O\n0.200346 0.424497 0.323804 O\n0.841846 0.044396 0.187007 O\n0.076753 0.302234 0.957380 O\n0.695825 0.931911 0.831091 O\n0.577073 0.797565 0.441930 O\n0.463686 0.671590 0.058563 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.246880804662698,
"density_atomic": 0.11319618116882955,
"volume": 282.69504915782204,
"volume_molar": 5.320091806823513,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -208.86011583,
"energy_per_atom": -6.5268786196875,
"energy_above_hull": null,
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"energy_uncorrected": -186.34211583,
"band_gap": 0.5312000000000001,
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"is_magnetic": true,
"total_magnetization": 14.0014187,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:53.696000Z",
"spacegroup": 1
}
]
}