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{
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"results": [
{
"id": "mp-1518893",
"created_at": "2022-09-04T14:45:06.919164Z",
"structure_string": "Ba4 Sr4 Dy4 Sb4 O24\n1.0\n8.436975 0.000000 0.000000\n0.000000 8.419251 0.000000\n0.000000 0.000000 8.427896\nBa Sr Dy Sb O\n4 4 4 4 24\ndirect\n0.000000 0.000000 0.000000 Ba\n0.500000 0.500000 0.500000 Ba\n0.500000 0.000000 0.500000 Ba\n0.500000 0.000000 0.000000 Ba\n0.000000 0.500000 0.500000 Sr\n0.500000 0.500000 0.000000 Sr\n0.000000 0.500000 0.000000 Sr\n0.000000 0.000000 0.500000 Sr\n0.752624 0.748144 0.749385 Dy\n0.247376 0.251856 0.749385 Dy\n0.247376 0.748144 0.250615 Dy\n0.752624 0.251856 0.250615 Dy\n0.246246 0.252649 0.251008 Sb\n0.753754 0.747351 0.251008 Sb\n0.753754 0.252649 0.748992 Sb\n0.246246 0.747351 0.748992 Sb\n0.011746 0.222286 0.278098 O\n0.988254 0.777714 0.278098 O\n0.988254 0.222286 0.721902 O\n0.011746 0.777714 0.721902 O\n0.268596 0.014620 0.229116 O\n0.268596 0.985380 0.770884 O\n0.731404 0.985380 0.229116 O\n0.731404 0.014620 0.770884 O\n0.220249 0.279514 0.013948 O\n0.779751 0.279514 0.986052 O\n0.220249 0.720486 0.986052 O\n0.779751 0.720486 0.013948 O\n0.484392 0.280258 0.223779 O\n0.515608 0.719742 0.223779 O\n0.515608 0.280258 0.776221 O\n0.484392 0.719742 0.776221 O\n0.217813 0.487881 0.277492 O\n0.217813 0.512119 0.722508 O\n0.782187 0.512119 0.277492 O\n0.782187 0.487881 0.722508 O\n0.270656 0.231857 0.487307 O\n0.729344 0.231857 0.512693 O\n0.270656 0.768143 0.512693 O\n0.729344 0.768143 0.487307 O\n",
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"volume": 598.6588225807889,
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"formula_full": "Ba4 Sr4 Dy4 Sb4 O24",
"formula_reduced": "BaSrDySbO6",
"formula_anonymous": "ABCDE6",
"energy": -291.58266143,
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"updated_at": "2021-11-28T01:36:53.418000Z",
"spacegroup": 16
},
{
"id": "mp-1222413",
"created_at": "2022-09-04T14:44:58.218715Z",
"structure_string": "Li4 B12\n1.0\n5.981240 0.000000 0.000000\n0.000000 5.981240 0.000000\n0.000000 0.000000 4.162590\nLi B\n4 12\ndirect\n0.678372 0.178372 0.500000 Li\n0.321628 0.821628 0.500000 Li\n0.178372 0.321628 0.500000 Li\n0.821628 0.678372 0.500000 Li\n0.500000 0.500000 0.705849 B\n0.000000 0.000000 0.705849 B\n0.500000 0.500000 0.294151 B\n0.000000 0.000000 0.294151 B\n0.636581 0.660225 0.000000 B\n0.363419 0.339775 0.000000 B\n0.136581 0.839775 0.000000 B\n0.863419 0.160225 0.000000 B\n0.339775 0.636581 0.000000 B\n0.660225 0.363419 0.000000 B\n0.160225 0.136581 0.000000 B\n0.839775 0.863419 0.000000 B\n",
"nsites": 16,
"nelements": 2,
"elements": [
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],
"chemical_system": "B-Li",
"density": 1.7561941701187223,
"density_atomic": 0.10744195152132054,
"volume": 148.91762271113436,
"volume_molar": 5.6050180350689,
"formula_full": "Li4 B12",
"formula_reduced": "LiB3",
"formula_anonymous": "AB3",
"energy": -91.58124034,
"energy_per_atom": -5.72382752125,
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"band_gap": 0.0918999999999998,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:36:43.141000Z",
"spacegroup": 127
},
{
"id": "mp-1218107",
"created_at": "2022-09-04T14:45:03.231155Z",
"structure_string": "Sr2 Pr2 Co2 Ru2 O12\n1.0\n5.662629 0.000000 0.000000\n0.000000 5.612396 0.000000\n0.000000 5.596693 7.927607\nSr Pr Co Ru O\n2 2 2 2 12\ndirect\n0.215392 0.245537 0.249354 Sr\n0.784608 0.245537 0.749354 Sr\n0.297673 0.758593 0.751819 Pr\n0.702327 0.758593 0.251819 Pr\n0.754095 0.500166 0.000167 Co\n0.245905 0.500166 0.500167 Co\n0.751928 0.000617 0.499770 Ru\n0.248072 0.000617 0.999770 Ru\n0.762306 0.328084 0.257036 O\n0.237694 0.328084 0.757036 O\n0.729336 0.692587 0.743139 O\n0.270664 0.692587 0.243139 O\n0.038762 0.154621 0.543188 O\n0.961238 0.154621 0.043188 O\n0.474619 0.825089 0.461977 O\n0.525381 0.825089 0.961977 O\n0.950456 0.755480 0.457607 O\n0.049544 0.755480 0.957607 O\n0.536952 0.239225 0.535942 O\n0.463048 0.239225 0.035942 O\n",
"nsites": 20,
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"elements": [
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"Pr",
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"Ru",
"O"
],
"chemical_system": "Co-O-Pr-Ru-Sr",
"density": 6.386880168441189,
"density_atomic": 0.07938189606839803,
"volume": 251.9466149154128,
"volume_molar": 7.5862898951306565,
"formula_full": "Sr2 Pr2 Co2 Ru2 O12",
"formula_reduced": "SrPrCoRuO6",
"formula_anonymous": "ABCDE6",
"energy": -151.7953505,
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"energy_uncorrected": -140.2753505,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:36:48.419000Z",
"spacegroup": 7
},
{
"id": "mp-1227907",
"created_at": "2022-09-04T14:45:06.418787Z",
"structure_string": "Ca4 Ti10 Bi8 O36\n1.0\n2.758243 -24.437962 0.000000\n2.758243 24.437962 0.000000\n0.000000 0.000000 5.472191\nCa Ti Bi O\n4 10 8 36\ndirect\n0.532158 0.452823 0.490958 Ca\n0.452823 0.532158 0.509042 Ca\n0.032158 0.952823 0.009042 Ca\n0.952823 0.032158 0.990958 Ca\n0.843458 0.177728 0.497535 Ti\n0.177728 0.843458 0.502465 Ti\n0.343458 0.677728 0.002465 Ti\n0.677728 0.343458 0.997535 Ti\n0.007656 0.007656 0.500000 Ti\n0.507656 0.507656 0.000000 Ti\n0.937620 0.093110 0.494205 Ti\n0.093110 0.937620 0.505795 Ti\n0.437620 0.593110 0.005795 Ti\n0.593110 0.437620 0.994205 Ti\n0.723485 0.275713 0.528566 Bi\n0.275713 0.723485 0.471434 Bi\n0.223485 0.775713 0.971434 Bi\n0.775713 0.223485 0.028566 Bi\n0.591210 0.341425 0.491452 Bi\n0.341425 0.591210 0.508548 Bi\n0.091210 0.841425 0.008548 Bi\n0.841425 0.091210 0.991452 Bi\n0.021058 0.099193 0.417449 O\n0.099193 0.021058 0.582551 O\n0.521058 0.599193 0.082551 O\n0.599193 0.521058 0.917449 O\n0.287409 0.273346 0.243828 O\n0.273346 0.287409 0.756172 O\n0.787409 0.773346 0.256172 O\n0.773346 0.787409 0.743828 O\n0.333201 0.190429 0.206485 O\n0.190429 0.333201 0.793515 O\n0.833201 0.690429 0.293515 O\n0.690429 0.833201 0.706485 O\n0.270004 0.437612 0.303891 O\n0.437612 0.270004 0.696109 O\n0.770004 0.937612 0.196109 O\n0.937612 0.770004 0.803891 O\n0.817989 0.223621 0.435311 O\n0.223621 0.817989 0.564689 O\n0.317989 0.723621 0.064689 O\n0.723621 0.317989 0.935311 O\n0.119411 0.429169 0.247944 O\n0.429169 0.119411 0.752056 O\n0.619411 0.929169 0.252056 O\n0.929169 0.619411 0.747944 O\n0.506434 0.007804 0.252090 O\n0.007804 0.506434 0.747910 O\n0.006434 0.507804 0.247910 O\n0.507804 0.006434 0.752090 O\n0.944650 0.179638 0.565307 O\n0.179638 0.944650 0.434693 O\n0.444650 0.679638 0.934693 O\n0.679638 0.444650 0.065307 O\n0.448479 0.122168 0.260089 O\n0.122168 0.448479 0.739911 O\n0.948479 0.622168 0.239911 O\n0.622168 0.948479 0.760089 O\n",
"nsites": 58,
"nelements": 4,
"elements": [
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"Ti",
"Bi",
"O"
],
"chemical_system": "Bi-Ca-O-Ti",
"density": 6.4979682156324605,
"density_atomic": 0.0786211225869308,
"volume": 737.7152359516341,
"volume_molar": 7.6596982615471605,
"formula_full": "Ca4 Ti10 Bi8 O36",
"formula_reduced": "Ca2Ti5(Bi2O9)2",
"formula_anonymous": "A2B4C5D18",
"energy": -461.91354864,
"energy_per_atom": -7.964026700689655,
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"energy_uncorrected": -437.18154864,
"band_gap": 2.2698,
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"updated_at": "2021-11-28T01:36:50.107000Z",
"spacegroup": 41
},
{
"id": "mp-1233765",
"created_at": "2022-09-04T14:44:58.489049Z",
"structure_string": "Mg1 H20 Br4 N4 O4\n1.0\n6.414705 -0.491417 -3.061200\n-0.417055 7.557357 0.297029\n-0.048960 0.331441 8.565212\nMg H Br N O\n1 20 4 4 4\ndirect\n0.559598 0.059964 0.532101 Mg\n0.217758 0.129282 0.551081 H\n0.678389 0.399412 0.060044 H\n0.724584 0.847037 0.402229 H\n0.316404 0.607803 0.948921 H\n0.176183 0.925572 0.465787 H\n0.668321 0.621596 0.990103 H\n0.908379 0.000579 0.522824 H\n0.328741 0.383707 0.017397 H\n0.291690 0.950574 0.679236 H\n0.637007 0.556598 0.179431 H\n0.747221 0.052304 0.322263 H\n0.348068 0.451985 0.820960 H\n0.276996 0.890944 0.012681 H\n0.676873 0.527214 0.446155 H\n0.744344 0.111578 0.007389 H\n0.260697 0.480220 0.541367 H\n0.070023 0.797697 0.879301 H\n0.462048 0.606764 0.330318 H\n0.939690 0.224129 0.136817 H\n0.476139 0.401477 0.655157 H\n0.135188 0.632986 0.300687 Br\n0.728616 0.851032 0.823216 Br\n0.793629 0.346401 0.680610 Br\n0.301521 0.155210 0.194347 Br\n0.382881 0.487983 0.952964 N\n0.756134 0.980734 0.431814 N\n0.609332 0.518420 0.051730 N\n0.277017 0.010160 0.563354 N\n0.223506 0.808935 0.914790 O\n0.609659 0.608201 0.345137 O\n0.786533 0.200295 0.098440 O\n0.331832 0.400984 0.645255 O\n",
"nsites": 33,
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"elements": [
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],
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"density": 1.9505022866071309,
"density_atomic": 0.08007048436708564,
"volume": 412.13688490643403,
"volume_molar": 7.521049494831712,
"formula_full": "Mg1 H20 Br4 N4 O4",
"formula_reduced": "MgH20Br4(NO)4",
"formula_anonymous": "AB4C4D4E20",
"energy": -159.08825343,
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"updated_at": "2021-11-28T01:36:49.894000Z",
"spacegroup": 1
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{
"id": "mp-3668",
"created_at": "2022-09-04T14:44:49.552443Z",
"structure_string": "Cd2 Ge2 P4\n1.0\n-2.905468 2.905468 5.486024\n2.905468 -2.905468 5.486024\n2.905468 2.905468 -5.486024\nCd Ge P\n2 2 4\ndirect\n0.000000 0.000000 0.000000 Cd\n0.750000 0.250000 0.500000 Cd\n0.250000 0.750000 0.500000 Ge\n0.500000 0.500000 0.000000 Ge\n0.592373 0.625000 0.467373 P\n0.375000 0.842373 0.967373 P\n0.157627 0.125000 0.532627 P\n0.875000 0.407627 0.032627 P\n",
"nsites": 8,
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"elements": [
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],
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"density_atomic": 0.04318571349882999,
"volume": 185.24644730523534,
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"formula_full": "Cd2 Ge2 P4",
"formula_reduced": "CdGeP2",
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"updated_at": "2021-11-28T01:36:46.444000Z",
"spacegroup": 122
},
{
"id": "mp-755153",
"created_at": "2022-09-04T14:44:57.711772Z",
"structure_string": "Li4 Cr3 Fe1 O8\n1.0\n0.000146 5.109840 -0.003246\n1.486289 0.848677 4.881902\n5.943727 0.000173 0.000405\nLi Cr Fe O\n4 3 1 8\ndirect\n0.000465 0.000230 0.999870 Li\n0.499526 0.999778 0.250127 Li\n0.999210 0.000080 0.500061 Li\n0.500791 0.999915 0.749939 Li\n0.750016 0.499994 0.125005 Cr\n0.249835 0.500039 0.374449 Cr\n0.250147 0.499978 0.875544 Cr\n0.750008 0.499992 0.625004 Fe\n0.121360 0.274430 0.181357 O\n0.378639 0.725574 0.068640 O\n0.620849 0.272011 0.430514 O\n0.879151 0.727985 0.819490 O\n0.879213 0.727559 0.316632 O\n0.620788 0.272437 0.933372 O\n0.124802 0.273135 0.681792 O\n0.375202 0.726862 0.568208 O\n",
"nsites": 16,
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"elements": [
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"density": 4.116438019421434,
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"volume": 148.28395422432536,
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"formula_full": "Li4 Cr3 Fe1 O8",
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"energy": -121.33900517,
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"updated_at": "2021-11-28T01:36:41.604000Z",
"spacegroup": 2
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{
"id": "mp-1369222",
"created_at": "2022-09-04T14:44:57.223218Z",
"structure_string": "Mn4 Nb4 O18\n1.0\n2.481720 -4.298465 0.000000\n2.481720 4.298465 0.000000\n0.000000 0.000000 14.342212\nMn Nb O\n4 4 18\ndirect\n0.333333 0.666667 0.000000 Mn\n0.333333 0.666667 0.500000 Mn\n0.666667 0.333333 0.000000 Mn\n0.666667 0.333333 0.500000 Mn\n0.000000 0.000000 0.660202 Nb\n0.000000 0.000000 0.160202 Nb\n0.000000 0.000000 0.839798 Nb\n0.000000 0.000000 0.339798 Nb\n0.651215 0.651215 0.575789 O\n0.000000 0.706561 0.750000 O\n0.651215 0.000000 0.424211 O\n0.348785 0.348785 0.424211 O\n0.000000 0.348785 0.575789 O\n0.706561 0.706561 0.250000 O\n0.000000 0.348785 0.924211 O\n0.348785 0.000000 0.575789 O\n0.348785 0.348785 0.075789 O\n0.000000 0.651215 0.424211 O\n0.651215 0.651215 0.924211 O\n0.651215 0.000000 0.075789 O\n0.706561 0.000000 0.750000 O\n0.293439 0.293439 0.750000 O\n0.293439 0.000000 0.250000 O\n0.000000 0.651215 0.075789 O\n0.000000 0.293439 0.250000 O\n0.348785 0.000000 0.924211 O\n",
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"density": 4.772071069952076,
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"volume": 305.9935759380046,
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"formula_full": "Mn4 Nb4 O18",
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"formula_anonymous": "A2B2C9",
"energy": -224.79286845,
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{
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{
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"structure_string": "In4 Hg24 Sb16 Br28\n1.0\n13.375963 0.000000 0.000000\n0.000000 13.375963 0.000000\n0.000000 0.000000 13.375963\nIn Hg Sb Br\n4 24 16 28\ndirect\n0.500000 0.500000 0.000000 In\n0.500000 0.000000 0.500000 In\n0.000000 0.500000 0.500000 In\n0.000000 0.000000 0.000000 In\n0.448496 0.687066 0.703760 Hg\n0.551504 0.187066 0.796240 Hg\n0.051504 0.312934 0.203760 Hg\n0.948496 0.812934 0.296240 Hg\n0.703760 0.448496 0.687066 Hg\n0.796240 0.551504 0.187066 Hg\n0.203760 0.051504 0.312934 Hg\n0.296240 0.948496 0.812934 Hg\n0.687066 0.703760 0.448496 Hg\n0.187066 0.796240 0.551504 Hg\n0.312934 0.203760 0.051504 Hg\n0.812934 0.296240 0.948496 Hg\n0.551504 0.312934 0.296240 Hg\n0.448496 0.812934 0.203760 Hg\n0.948496 0.687066 0.796240 Hg\n0.051504 0.187066 0.703760 Hg\n0.296240 0.551504 0.312934 Hg\n0.203760 0.448496 0.812934 Hg\n0.796240 0.948496 0.687066 Hg\n0.703760 0.051504 0.187066 Hg\n0.312934 0.296240 0.551504 Hg\n0.812934 0.203760 0.448496 Hg\n0.687066 0.796240 0.948496 Hg\n0.187066 0.703760 0.051504 Hg\n0.633283 0.633283 0.633283 Sb\n0.366717 0.133283 0.866717 Sb\n0.866717 0.366717 0.133283 Sb\n0.133283 0.866717 0.366717 Sb\n0.366717 0.366717 0.366717 Sb\n0.633283 0.866717 0.133283 Sb\n0.133283 0.633283 0.866717 Sb\n0.866717 0.133283 0.633283 Sb\n0.261784 0.761784 0.738216 Sb\n0.738216 0.261784 0.761784 Sb\n0.238216 0.238216 0.238216 Sb\n0.761784 0.738216 0.261784 Sb\n0.738216 0.238216 0.261784 Sb\n0.261784 0.738216 0.238216 Sb\n0.761784 0.761784 0.761784 Sb\n0.238216 0.261784 0.738216 Sb\n0.452308 0.695246 0.960990 Br\n0.547692 0.195246 0.539010 Br\n0.047692 0.304754 0.460990 Br\n0.952308 0.804754 0.039010 Br\n0.960990 0.452308 0.695246 Br\n0.539010 0.547692 0.195246 Br\n0.460990 0.047692 0.304754 Br\n0.039010 0.952308 0.804754 Br\n0.695246 0.960990 0.452308 Br\n0.195246 0.539010 0.547692 Br\n0.304754 0.460990 0.047692 Br\n0.804754 0.039010 0.952308 Br\n0.547692 0.304754 0.039010 Br\n0.452308 0.804754 0.460990 Br\n0.952308 0.695246 0.539010 Br\n0.047692 0.195246 0.960990 Br\n0.039010 0.547692 0.304754 Br\n0.460990 0.452308 0.804754 Br\n0.539010 0.952308 0.695246 Br\n0.960990 0.047692 0.195246 Br\n0.304754 0.039010 0.547692 Br\n0.804754 0.460990 0.452308 Br\n0.695246 0.539010 0.952308 Br\n0.195246 0.960990 0.047692 Br\n0.500000 0.500000 0.500000 Br\n0.500000 0.000000 0.000000 Br\n0.000000 0.500000 0.000000 Br\n0.000000 0.000000 0.500000 Br\n",
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]
}