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{
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"results": [
{
"id": "mp-1228545",
"created_at": "2022-09-04T14:41:50.572542Z",
"structure_string": "Ba2 Sr2 Y2 Cu6 O13\n1.0\n0.000000 3.912139 11.767659\n3.821921 0.000000 11.767659\n3.821921 3.912139 0.000000\nBa Sr Y Cu O\n2 2 2 6 13\ndirect\n0.398012 0.914309 0.601988 Ba\n0.914309 0.398012 0.085691 Ba\n0.103726 0.591273 0.896274 Sr\n0.591273 0.103726 0.408727 Sr\n0.749049 0.248417 0.250951 Y\n0.248417 0.749049 0.751583 Y\n0.320759 0.817965 0.182035 Cu\n0.817965 0.320759 0.679241 Cu\n0.175394 0.678480 0.321520 Cu\n0.678480 0.175394 0.824606 Cu\n0.007558 0.497230 0.502770 Cu\n0.497230 0.007558 0.992442 Cu\n0.447508 0.902285 0.097715 O\n0.902285 0.447508 0.552492 O\n0.050810 0.607851 0.392149 O\n0.607851 0.050810 0.949190 O\n0.061163 0.061163 0.938837 O\n0.559044 0.559044 0.440956 O\n0.059075 0.059075 0.440925 O\n0.559075 0.559075 0.940925 O\n0.937088 0.937088 0.062912 O\n0.433339 0.433339 0.566661 O\n0.937028 0.937028 0.562972 O\n0.437028 0.437028 0.062972 O\n0.256533 0.256533 0.743467 O\n",
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"formula_full": "Ba2 Sr2 Y2 Cu6 O13",
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"spacegroup": 42
},
{
"id": "mp-1196798",
"created_at": "2022-09-04T14:41:50.436401Z",
"structure_string": "Mn14 As4 O32\n1.0\n0.039231 0.000000 -5.167792\n9.915994 0.000000 0.882375\n0.000000 -11.553329 0.000000\nMn As O\n14 4 32\ndirect\n0.500000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.758328 0.712984 0.677255 Mn\n0.741672 0.787016 0.177255 Mn\n0.241672 0.287016 0.322745 Mn\n0.258328 0.212984 0.822745 Mn\n0.763600 0.496682 0.921186 Mn\n0.736400 0.003318 0.421186 Mn\n0.236400 0.503318 0.078814 Mn\n0.263600 0.996682 0.578814 Mn\n0.251180 0.499516 0.785962 Mn\n0.248820 0.000484 0.285962 Mn\n0.748820 0.500484 0.214038 Mn\n0.751180 0.999516 0.714038 Mn\n0.938556 0.290674 0.573652 As\n0.561444 0.209326 0.073652 As\n0.061444 0.709326 0.426348 As\n0.438556 0.790674 0.926348 As\n0.934752 0.592884 0.791230 O\n0.565248 0.907116 0.291230 O\n0.065248 0.407116 0.208770 O\n0.434752 0.092884 0.708770 O\n0.560265 0.385677 0.064787 O\n0.939735 0.114323 0.564787 O\n0.439735 0.614323 0.935213 O\n0.060265 0.885677 0.435213 O\n0.447276 0.583797 0.655604 O\n0.052724 0.916203 0.155604 O\n0.552724 0.416203 0.344396 O\n0.947276 0.083797 0.844396 O\n0.090340 0.323427 0.703142 O\n0.409660 0.176573 0.203142 O\n0.909660 0.676573 0.296858 O\n0.590340 0.823427 0.796858 O\n0.072758 0.408100 0.928585 O\n0.427242 0.091900 0.428585 O\n0.927242 0.591900 0.071415 O\n0.572758 0.908100 0.571415 O\n0.487892 0.624460 0.174255 O\n0.012108 0.875540 0.674255 O\n0.512108 0.375540 0.825745 O\n0.987892 0.124460 0.325745 O\n0.130342 0.369920 0.467805 O\n0.369658 0.130080 0.967805 O\n0.869658 0.630080 0.532195 O\n0.630342 0.869920 0.032195 O\n0.135749 0.840612 0.927618 O\n0.364251 0.659388 0.427618 O\n0.864251 0.159388 0.072382 O\n0.635749 0.340612 0.572382 O\n",
"nsites": 50,
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"elements": [
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"As",
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],
"chemical_system": "As-Mn-O",
"density": 4.4308217508612575,
"density_atomic": 0.08439725184996139,
"volume": 592.4363519429321,
"volume_molar": 7.135470205482474,
"formula_full": "Mn14 As4 O32",
"formula_reduced": "Mn7(AsO8)2",
"formula_anonymous": "A2B7C16",
"energy": -396.2370624,
"energy_per_atom": -7.924741248,
"energy_above_hull": null,
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"energy_uncorrected": -350.9010624,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:35:31.587000Z",
"spacegroup": 14
},
{
"id": "mp-1223687",
"created_at": "2022-09-04T14:41:50.439649Z",
"structure_string": "Li3 Ce4 B12 H48 Cl4\n1.0\n5.788387 8.135574 0.000000\n-5.788387 8.135574 0.000000\n0.000000 8.034513 8.263159\nLi Ce B H Cl\n3 4 12 48 4\ndirect\n0.239716 0.760284 0.500000 Li\n0.504860 0.493612 0.245637 Li\n0.506388 0.495140 0.754363 Li\n0.288371 0.000858 0.712786 Ce\n0.997709 0.282477 0.005628 Ce\n0.717523 0.002291 0.994372 Ce\n0.999142 0.711629 0.287214 Ce\n0.482701 0.248168 0.509822 B\n0.484111 0.752764 0.756932 B\n0.243151 0.993870 0.515369 B\n0.243368 0.488762 0.755561 B\n0.753886 0.482350 0.006721 B\n0.000230 0.242336 0.241525 B\n0.511238 0.756632 0.244439 B\n0.517650 0.246114 0.993279 B\n0.757664 0.999770 0.758475 B\n0.751832 0.517299 0.490178 B\n0.247236 0.515889 0.243068 B\n0.006130 0.756849 0.484631 B\n0.527154 0.143497 0.468462 H\n0.528277 0.855513 0.612602 H\n0.388366 0.995744 0.471961 H\n0.141903 0.531142 0.857778 H\n0.857388 0.525962 0.005745 H\n0.999563 0.387731 0.139111 H\n0.468858 0.858097 0.142222 H\n0.474038 0.142612 0.994255 H\n0.612269 0.000437 0.860889 H\n0.856503 0.472846 0.531538 H\n0.144487 0.471723 0.387398 H\n0.004256 0.611634 0.528039 H\n0.579064 0.358758 0.413822 H\n0.581495 0.641990 0.771537 H\n0.228196 0.996107 0.417104 H\n0.353232 0.587770 0.646175 H\n0.643267 0.580362 0.005430 H\n0.000344 0.225475 0.353248 H\n0.412230 0.646768 0.353825 H\n0.419638 0.356733 0.994570 H\n0.774525 0.999656 0.646752 H\n0.641242 0.420936 0.586178 H\n0.358010 0.418505 0.228463 H\n0.003893 0.771804 0.582896 H\n0.469538 0.180034 0.644851 H\n0.346177 0.707871 0.817527 H\n0.176149 0.114341 0.532018 H\n0.344210 0.293227 0.526401 H\n0.181713 0.872407 0.651736 H\n0.469178 0.822779 0.823984 H\n0.174859 0.473501 0.702397 H\n0.708256 0.345366 0.127668 H\n0.120522 0.180171 0.164004 H\n0.297388 0.353714 0.822933 H\n0.879091 0.182013 0.282745 H\n0.822239 0.465448 0.886946 H\n0.526499 0.825141 0.297603 H\n0.654634 0.291744 0.872332 H\n0.819829 0.879478 0.835996 H\n0.646286 0.702612 0.177067 H\n0.817987 0.120909 0.717255 H\n0.534552 0.177761 0.113054 H\n0.819966 0.530462 0.355149 H\n0.292129 0.653823 0.182473 H\n0.885659 0.823851 0.467982 H\n0.706773 0.655790 0.473599 H\n0.127593 0.818287 0.348264 H\n0.177221 0.530822 0.176016 H\n0.786852 0.000251 0.212982 Cl\n0.000414 0.786565 0.999232 Cl\n0.213435 0.999586 0.000768 Cl\n0.999749 0.213148 0.787018 Cl\n",
"nsites": 71,
"nelements": 5,
"elements": [
"Li",
"Ce",
"B",
"H",
"Cl"
],
"chemical_system": "B-Ce-Cl-H-Li",
"density": 1.922889184861652,
"density_atomic": 0.09122974990832805,
"volume": 778.2549011845823,
"volume_molar": 6.6010712142161205,
"formula_full": "Li3 Ce4 B12 H48 Cl4",
"formula_reduced": "Li3Ce4B12(H12Cl)4",
"formula_anonymous": "A3B4C4D12E48",
"energy": -312.9493797,
"energy_per_atom": -4.407737742253521,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:35:26.966000Z",
"spacegroup": 5
},
{
"id": "mp-1113817",
"created_at": "2022-09-04T14:41:50.446345Z",
"structure_string": "Rb2 Cu1 Bi1 F6\n1.0\n6.396958 -0.000000 -0.000000\n3.198479 5.539928 -0.000000\n3.198479 1.846643 5.223094\nRb Cu Bi F\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Rb\n0.750000 0.750000 0.750000 Rb\n0.500000 0.500000 0.500000 Cu\n0.000000 0.000000 0.000000 Bi\n0.253399 0.746601 0.253399 F\n0.746601 0.746601 0.253399 F\n0.746601 0.253399 0.746601 F\n0.746601 0.253399 0.253399 F\n0.253399 0.746601 0.746601 F\n0.253399 0.253399 0.746601 F\n",
"nsites": 10,
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"elements": [
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"Cu",
"Bi",
"F"
],
"chemical_system": "Bi-Cu-F-Rb",
"density": 5.000937654578033,
"density_atomic": 0.054024970492514354,
"volume": 185.09959207447582,
"volume_molar": 11.146957980910736,
"formula_full": "Rb2 Cu1 Bi1 F6",
"formula_reduced": "Rb2CuBiF6",
"formula_anonymous": "ABC2D6",
"energy": -46.56058755,
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"updated_at": "2021-11-28T01:35:29.216000Z",
"spacegroup": 225
},
{
"id": "mp-1227781",
"created_at": "2022-09-04T14:41:50.447060Z",
"structure_string": "Ca1 Ga2 Cu3 Ru2 O12\n1.0\n3.706014 5.273400 0.000000\n-3.706014 5.273400 0.000000\n0.000000 5.265691 5.301316\nCa Ga Cu Ru O\n1 2 3 2 12\ndirect\n0.000000 0.000000 0.000000 Ca\n0.500000 0.000000 0.500000 Ga\n0.000000 0.500000 0.500000 Ga\n0.500000 0.500000 0.000000 Cu\n0.500000 0.500000 0.500000 Cu\n0.000000 0.000000 0.500000 Cu\n0.000000 0.500000 0.000000 Ru\n0.500000 0.000000 0.000000 Ru\n0.827535 0.827535 0.478611 O\n0.172465 0.172465 0.521389 O\n0.827380 0.827380 0.864670 O\n0.172620 0.172620 0.135330 O\n0.305039 0.689716 0.831457 O\n0.694961 0.310284 0.168543 O\n0.689716 0.305039 0.831457 O\n0.310284 0.694961 0.168543 O\n0.135522 0.481757 0.694483 O\n0.864478 0.518243 0.305517 O\n0.518243 0.864478 0.305517 O\n0.481757 0.135522 0.694483 O\n",
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"formula_full": "Ca1 Ga2 Cu3 Ru2 O12",
"formula_reduced": "CaGa2Cu3(RuO6)2",
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"spacegroup": 12
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{
"id": "mp-1208563",
"created_at": "2022-09-04T14:41:50.450552Z",
"structure_string": "Tb8 Sc12 Si16\n1.0\n7.116026 0.000000 0.000000\n0.000000 7.403734 0.000000\n0.000000 0.000000 14.041390\nTb Sc Si\n8 12 16\ndirect\n0.011981 0.174118 0.097319 Tb\n0.988019 0.825882 0.902681 Tb\n0.488019 0.674118 0.902681 Tb\n0.988019 0.825882 0.597319 Tb\n0.511981 0.325882 0.097319 Tb\n0.011981 0.174118 0.402681 Tb\n0.511981 0.325882 0.402681 Tb\n0.488019 0.674118 0.597319 Tb\n0.160812 0.502560 0.750000 Sc\n0.839188 0.497440 0.250000 Sc\n0.339188 0.002560 0.250000 Sc\n0.660812 0.997440 0.750000 Sc\n0.329946 0.176496 0.624879 Sc\n0.670054 0.823504 0.375121 Sc\n0.170054 0.676496 0.375121 Sc\n0.670054 0.823504 0.124879 Sc\n0.829946 0.323504 0.624879 Sc\n0.329946 0.176496 0.875121 Sc\n0.829946 0.323504 0.875121 Sc\n0.170054 0.676496 0.124879 Sc\n0.033344 0.120131 0.750000 Si\n0.966656 0.879869 0.250000 Si\n0.466656 0.620131 0.250000 Si\n0.533344 0.379869 0.750000 Si\n0.286074 0.875862 0.750000 Si\n0.713926 0.124138 0.250000 Si\n0.213926 0.375862 0.250000 Si\n0.786074 0.624138 0.750000 Si\n0.156596 0.464234 0.539424 Si\n0.843404 0.535766 0.460576 Si\n0.343404 0.964234 0.460576 Si\n0.843404 0.535766 0.039424 Si\n0.656596 0.035766 0.539424 Si\n0.156596 0.464234 0.960576 Si\n0.656596 0.035766 0.960576 Si\n0.343404 0.964234 0.039424 Si\n",
"nsites": 36,
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],
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"volume": 739.7729298982804,
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"formula_full": "Tb8 Sc12 Si16",
"formula_reduced": "Tb2Sc3Si4",
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"energy": -228.7659373,
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"updated_at": "2021-11-28T01:35:29.718000Z",
"spacegroup": 62
},
{
"id": "mp-1192866",
"created_at": "2022-09-04T14:41:50.492619Z",
"structure_string": "La2 Br6 O14\n1.0\n6.750866 0.665952 0.925399\n0.893317 8.202393 0.652721\n-1.120402 -1.557779 7.819698\nLa Br O\n2 6 14\ndirect\n0.801857 0.736628 0.785242 La\n0.198143 0.263372 0.214758 La\n0.330961 0.773575 0.016619 Br\n0.669039 0.226425 0.983381 Br\n0.274852 0.656831 0.551377 Br\n0.725148 0.343169 0.448623 Br\n0.156222 0.301366 0.727105 Br\n0.843778 0.698634 0.272895 Br\n0.938119 0.440317 0.789056 O\n0.061881 0.559683 0.210944 O\n0.116874 0.764480 0.901465 O\n0.883126 0.235520 0.098535 O\n0.703490 0.026571 0.877995 O\n0.296510 0.973429 0.122005 O\n0.532822 0.639029 0.634911 O\n0.467178 0.360971 0.365089 O\n0.711324 0.701474 0.076725 O\n0.288676 0.298526 0.923275 O\n0.509246 0.012856 0.577340 O\n0.490754 0.987144 0.422660 O\n0.969319 0.731059 0.523791 O\n0.030681 0.268941 0.476209 O\n",
"nsites": 22,
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"elements": [
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"density": 3.6868132533087623,
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"volume": 441.9440017452633,
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"formula_full": "La2 Br6 O14",
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{
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{
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{
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"structure_string": "Li9 Mn2 Co5 O16\n1.0\n5.813164 0.000000 0.000000\n2.888882 5.062830 0.000000\n1.498786 0.833191 9.630532\nLi Mn Co O\n9 2 5 16\ndirect\n0.874189 0.875406 0.754333 Li\n0.618071 0.137489 0.242951 Li\n0.380454 0.374302 0.754491 Li\n0.387992 0.857410 0.760753 Li\n0.124631 0.126122 0.245679 Li\n0.865235 0.383739 0.753189 Li\n0.134222 0.615691 0.244418 Li\n0.619776 0.626019 0.245330 Li\n0.500212 0.499449 0.000380 Li\n0.001027 0.999601 0.999553 Mn\n0.748845 0.251632 0.499417 Mn\n0.248032 0.751410 0.500866 Co\n0.500198 0.999787 0.000471 Co\n0.249911 0.248730 0.500705 Co\n0.000664 0.499528 0.999497 Co\n0.749696 0.751098 0.499483 Co\n0.166707 0.695984 0.889943 O\n0.933259 0.954531 0.384940 O\n0.692630 0.163564 0.893213 O\n0.677203 0.712219 0.890456 O\n0.422155 0.938550 0.384735 O\n0.194448 0.167225 0.888096 O\n0.451659 0.429310 0.380797 O\n0.933151 0.424496 0.383806 O\n0.565949 0.079335 0.614650 O\n0.323331 0.288456 0.109015 O\n0.077836 0.557849 0.616978 O\n0.043038 0.074801 0.616594 O\n0.835016 0.304442 0.107741 O\n0.565691 0.546507 0.617584 O\n0.807798 0.830537 0.111939 O\n0.306975 0.834785 0.107992 O\n",
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{
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}