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{
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"results": [
{
"id": "mp-556940",
"created_at": "2022-09-04T14:47:10.598737Z",
"structure_string": "Mg16 Si16 O48\n1.0\n5.290159 0.000000 0.000000\n0.000000 9.185069 0.000000\n0.000000 0.000000 18.429241\nMg Si O\n16 16 48\ndirect\n0.644171 0.155325 0.389827 Mg\n0.144171 0.344675 0.389827 Mg\n0.154576 0.495527 0.133572 Mg\n0.855829 0.155325 0.889827 Mg\n0.654576 0.504473 0.366428 Mg\n0.644171 0.655325 0.110173 Mg\n0.845424 0.004473 0.633572 Mg\n0.144171 0.844675 0.110173 Mg\n0.154576 0.995527 0.366428 Mg\n0.654576 0.004473 0.133572 Mg\n0.355829 0.844675 0.610173 Mg\n0.345424 0.495527 0.633572 Mg\n0.345424 0.995527 0.866428 Mg\n0.355829 0.344675 0.889827 Mg\n0.855829 0.655325 0.610173 Mg\n0.845424 0.504473 0.866428 Mg\n0.577784 0.782756 0.740456 Si\n0.577784 0.282756 0.759544 Si\n0.201755 0.166042 0.034824 Si\n0.298245 0.666042 0.965176 Si\n0.922216 0.282756 0.259544 Si\n0.922216 0.782756 0.240456 Si\n0.077784 0.717244 0.740456 Si\n0.077784 0.217244 0.759544 Si\n0.798245 0.833958 0.965176 Si\n0.701755 0.333958 0.034824 Si\n0.422216 0.217244 0.259544 Si\n0.798245 0.333958 0.534824 Si\n0.298245 0.166042 0.534824 Si\n0.701755 0.833958 0.465176 Si\n0.422216 0.717244 0.240456 Si\n0.201755 0.666042 0.465176 Si\n0.196504 0.655933 0.553991 O\n0.678650 0.232881 0.206707 O\n0.681845 0.971415 0.923056 O\n0.929437 0.440409 0.298738 O\n0.540755 0.171170 0.827734 O\n0.178650 0.267119 0.206707 O\n0.681845 0.471415 0.576944 O\n0.181845 0.028585 0.576944 O\n0.040755 0.328830 0.827734 O\n0.929437 0.940409 0.201262 O\n0.070563 0.059591 0.798738 O\n0.318155 0.528585 0.423056 O\n0.959245 0.671170 0.172266 O\n0.070563 0.559591 0.701262 O\n0.821350 0.732881 0.793293 O\n0.459245 0.828830 0.172266 O\n0.892864 0.192096 0.058437 O\n0.696504 0.844067 0.553991 O\n0.196504 0.155933 0.946009 O\n0.303496 0.155933 0.446009 O\n0.892864 0.692096 0.441563 O\n0.107136 0.807904 0.941563 O\n0.607136 0.192096 0.558437 O\n0.821350 0.232881 0.706707 O\n0.607136 0.692096 0.941563 O\n0.959245 0.171170 0.327734 O\n0.678650 0.732881 0.293293 O\n0.803496 0.844067 0.053991 O\n0.321350 0.767119 0.793293 O\n0.570563 0.440409 0.798738 O\n0.181845 0.528585 0.923056 O\n0.803496 0.344067 0.446009 O\n0.696504 0.344067 0.946009 O\n0.429437 0.059591 0.298738 O\n0.459245 0.328830 0.327734 O\n0.040755 0.828830 0.672266 O\n0.321350 0.267119 0.706707 O\n0.318155 0.028585 0.076944 O\n0.392864 0.307904 0.058437 O\n0.392864 0.807904 0.441563 O\n0.429437 0.559591 0.201262 O\n0.178650 0.767119 0.293293 O\n0.818155 0.971415 0.423056 O\n0.818155 0.471415 0.076944 O\n0.540755 0.671170 0.672266 O\n0.107136 0.307904 0.558437 O\n0.570563 0.940409 0.701262 O\n0.303496 0.655933 0.053991 O\n",
"nsites": 80,
"nelements": 3,
"elements": [
"Mg",
"Si",
"O"
],
"chemical_system": "Mg-O-Si",
"density": 2.978484282043063,
"density_atomic": 0.08933700508179435,
"volume": 895.4855821140897,
"volume_molar": 6.740925280051982,
"formula_full": "Mg16 Si16 O48",
"formula_reduced": "MgSiO3",
"formula_anonymous": "ABC3",
"energy": -600.1396906,
"energy_per_atom": -7.5017461325,
"energy_above_hull": null,
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"decomposes_to": null,
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"energy_uncorrected": -567.1636906,
"band_gap": 4.159700000000001,
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"total_magnetization": 0.0007452,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:55.177000Z",
"spacegroup": 61
},
{
"id": "mp-1638873",
"created_at": "2022-09-04T14:47:10.573288Z",
"structure_string": "Li6 Fe4 P8 H2 O28\n1.0\n5.209749 0.003184 -0.089801\n0.260458 8.463726 1.063107\n2.732216 0.172895 12.647420\nLi Fe P H O\n6 4 8 2 28\ndirect\n0.500172 0.000050 0.499891 Li\n0.000451 0.499949 0.499868 Li\n0.694860 0.448496 0.058624 Li\n0.194821 0.948562 0.058674 Li\n0.805121 0.051455 0.941350 Li\n0.305131 0.551558 0.941354 Li\n0.374337 0.918386 0.768574 Fe\n0.625774 0.081531 0.231265 Fe\n0.874821 0.418244 0.768452 Fe\n0.125052 0.581753 0.231605 Fe\n0.433221 0.333387 0.631652 P\n0.932821 0.833492 0.631755 P\n0.067203 0.166475 0.368190 P\n0.566736 0.666580 0.368447 P\n0.349073 0.228214 0.857491 P\n0.848919 0.728166 0.857514 P\n0.151065 0.271907 0.142443 P\n0.650830 0.771764 0.142576 P\n0.750504 0.249846 0.499928 H\n0.249553 0.750147 0.500147 H\n0.164378 0.409597 0.633615 O\n0.663922 0.909532 0.633683 O\n0.336138 0.090447 0.366202 O\n0.835555 0.590307 0.366382 O\n0.185484 0.379568 0.864510 O\n0.685296 0.879499 0.864558 O\n0.314687 0.120575 0.135391 O\n0.814470 0.620448 0.135512 O\n0.209302 0.075380 0.914812 O\n0.709290 0.575316 0.914830 O\n0.290740 0.424778 0.085177 O\n0.790517 0.924661 0.085297 O\n0.390272 0.190205 0.734625 O\n0.890092 0.690201 0.734630 O\n0.109836 0.309817 0.265343 O\n0.609558 0.809703 0.265444 O\n0.519916 0.243081 0.536349 O\n0.019701 0.743305 0.536366 O\n0.980457 0.256592 0.463614 O\n0.480289 0.756963 0.463718 O\n0.872828 0.252995 0.121402 O\n0.372577 0.752897 0.121519 O\n0.627328 0.247088 0.878528 O\n0.127189 0.747102 0.878528 O\n0.642509 0.441164 0.649835 O\n0.141999 0.941332 0.649951 O\n0.858003 0.058654 0.349987 O\n0.357201 0.558834 0.350395 O\n",
"nsites": 48,
"nelements": 5,
"elements": [
"Li",
"Fe",
"P",
"H",
"O"
],
"chemical_system": "Fe-H-Li-O-P",
"density": 2.861180147716813,
"density_atomic": 0.08590024764739375,
"volume": 558.7876789020683,
"volume_molar": 7.010620952712369,
"formula_full": "Li6 Fe4 P8 H2 O28",
"formula_reduced": "Li3Fe2P4HO14",
"formula_anonymous": "AB2C3D4E14",
"energy": -351.12461224,
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"energy_above_hull": null,
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"energy_uncorrected": -322.86461224,
"band_gap": 4.2043,
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"total_magnetization": 1.08e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:58.966000Z",
"spacegroup": 2
},
{
"id": "mp-744831",
"created_at": "2022-09-04T14:46:58.539444Z",
"structure_string": "Mn4 H48 C8 N4 Cl12 O8\n1.0\n6.700707 -9.636358 0.000000\n6.700707 9.636358 0.000000\n0.000000 0.000000 11.798537\nMn H C N Cl O\n4 48 8 4 12 8\ndirect\n0.378950 0.378950 0.614379 Mn\n0.621050 0.621050 0.385621 Mn\n0.121050 0.121050 0.114379 Mn\n0.878950 0.878950 0.885621 Mn\n0.817807 0.778445 0.724215 H\n0.221555 0.182193 0.275785 H\n0.721555 0.682193 0.224215 H\n0.317807 0.278445 0.775785 H\n0.182193 0.221555 0.275785 H\n0.778445 0.817807 0.724215 H\n0.278445 0.317807 0.775785 H\n0.682193 0.721555 0.224215 H\n0.508202 0.252129 0.009210 H\n0.747871 0.491798 0.990790 H\n0.247871 0.991798 0.509210 H\n0.008202 0.752129 0.490790 H\n0.491798 0.747871 0.990790 H\n0.252129 0.508202 0.009210 H\n0.752129 0.008202 0.490790 H\n0.991798 0.247871 0.509210 H\n0.598096 0.340067 0.564395 H\n0.659933 0.401904 0.435605 H\n0.159933 0.901904 0.064395 H\n0.098096 0.840067 0.935605 H\n0.401904 0.659933 0.435605 H\n0.340067 0.598096 0.564395 H\n0.840067 0.098096 0.935605 H\n0.901904 0.159933 0.064395 H\n0.307671 0.969953 0.915986 H\n0.030047 0.692329 0.084014 H\n0.530047 0.192329 0.415986 H\n0.807671 0.469953 0.584014 H\n0.692329 0.030047 0.084014 H\n0.969953 0.307671 0.915986 H\n0.469953 0.807671 0.584014 H\n0.192329 0.530047 0.415986 H\n0.293501 0.816079 0.884283 H\n0.183921 0.706499 0.115717 H\n0.683921 0.206499 0.384283 H\n0.793501 0.316079 0.615717 H\n0.706499 0.183921 0.115717 H\n0.816079 0.293501 0.884283 H\n0.316079 0.793501 0.615717 H\n0.206499 0.683921 0.384283 H\n0.618285 0.146839 0.518515 H\n0.853161 0.381715 0.481485 H\n0.353161 0.881715 0.018515 H\n0.118285 0.646839 0.981485 H\n0.381715 0.853161 0.481485 H\n0.146839 0.618285 0.518515 H\n0.646839 0.118285 0.981485 H\n0.881715 0.353161 0.018515 H\n0.287286 0.878793 0.951437 C\n0.121207 0.712714 0.048563 C\n0.621207 0.212714 0.451437 C\n0.787286 0.378793 0.548563 C\n0.712714 0.121207 0.048563 C\n0.878793 0.287286 0.951437 C\n0.378793 0.787286 0.548563 C\n0.212714 0.621207 0.451437 C\n0.662881 0.337119 0.500000 N\n0.162881 0.837119 0.000000 N\n0.337119 0.662881 0.500000 N\n0.837119 0.162881 0.000000 N\n0.146870 0.146870 0.930760 Cl\n0.853130 0.853130 0.069240 Cl\n0.353130 0.353130 0.430760 Cl\n0.646870 0.646870 0.569240 Cl\n0.513254 0.263387 0.900541 Cl\n0.736613 0.486746 0.099459 Cl\n0.236613 0.986746 0.400541 Cl\n0.013254 0.763387 0.599459 Cl\n0.486746 0.736613 0.099459 Cl\n0.263387 0.513254 0.900541 Cl\n0.763387 0.013254 0.599459 Cl\n0.986746 0.236613 0.400541 Cl\n0.170616 0.007178 0.154024 O\n0.992822 0.829384 0.845976 O\n0.492822 0.329384 0.654024 O\n0.670616 0.507178 0.345976 O\n0.829384 0.992822 0.845976 O\n0.007178 0.170616 0.154024 O\n0.507178 0.670616 0.345976 O\n0.329384 0.492822 0.654024 O\n",
"nsites": 84,
"nelements": 6,
"elements": [
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"H",
"C",
"N",
"Cl",
"O"
],
"chemical_system": "C-Cl-H-Mn-N-O",
"density": 1.0611389489359193,
"density_atomic": 0.0551299473125006,
"volume": 1523.6727784964376,
"volume_molar": 10.923538028911723,
"formula_full": "Mn4 H48 C8 N4 Cl12 O8",
"formula_reduced": "MnH12C2NCl3O2",
"formula_anonymous": "ABC2D2E3F12",
"energy": -402.60858075,
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"updated_at": "2021-11-28T01:37:47.128000Z",
"spacegroup": 64
},
{
"id": "mp-1033419",
"created_at": "2022-09-04T14:47:10.666846Z",
"structure_string": "Ba1 Mg6 Cd1 O8\n1.0\n9.016430 0.000000 0.000000\n0.000000 4.709479 0.000000\n0.000000 0.000000 4.709479\nBa Mg Cd O\n1 6 1 8\ndirect\n-0.000000 0.000000 0.000000 Ba\n0.500000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.272927 0.000000 0.500000 Mg\n0.727073 -0.000000 0.500000 Mg\n0.272927 0.500000 0.000000 Mg\n0.727073 0.500000 -0.000000 Mg\n-0.000000 0.500000 0.500000 Cd\n0.283557 -0.000000 -0.000000 O\n0.716443 0.000000 0.000000 O\n0.269546 0.500000 0.500000 O\n0.730454 0.500000 0.500000 O\n-0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n-0.000000 0.500000 0.000000 O\n0.500000 0.500000 0.000000 O\n",
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"elements": [
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],
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"density": 4.347482737159431,
"density_atomic": 0.08000914656764822,
"volume": 199.97713619494618,
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"formula_full": "Ba1 Mg6 Cd1 O8",
"formula_reduced": "BaMg6CdO8",
"formula_anonymous": "ABC6D8",
"energy": -91.67491727,
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"updated_at": "2021-11-28T01:37:52.798000Z",
"spacegroup": 123
},
{
"id": "mp-1205683",
"created_at": "2022-09-04T14:47:10.682909Z",
"structure_string": "Cs2 K1 Cr1 Cl6\n1.0\n0.000000 5.419008 5.419008\n5.419008 0.000000 5.419008\n5.419008 5.419008 0.000000\nCs K Cr Cl\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Cs\n0.750000 0.750000 0.750000 Cs\n0.500000 0.500000 0.500000 K\n0.000000 0.000000 0.000000 Cr\n0.780750 0.219250 0.219250 Cl\n0.219250 0.780750 0.780750 Cl\n0.219250 0.780750 0.219250 Cl\n0.780750 0.219250 0.780750 Cl\n0.219250 0.219250 0.780750 Cl\n0.780750 0.780750 0.219250 Cl\n",
"nsites": 10,
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],
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"volume": 318.26535966700885,
"volume_molar": 19.166387949467538,
"formula_full": "Cs2 K1 Cr1 Cl6",
"formula_reduced": "Cs2KCrCl6",
"formula_anonymous": "ABC2D6",
"energy": -44.07550977,
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"spacegroup": 225
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{
"id": "mp-1226959",
"created_at": "2022-09-04T14:47:10.701165Z",
"structure_string": "Cd2 In1 Ag1 Te4\n1.0\n0.000000 0.000000 -6.614266\n6.614266 0.000000 0.000000\n3.307133 -6.557363 -3.307133\nCd In Ag Te\n2 1 1 4\ndirect\n0.250000 0.750000 0.500000 Cd\n0.750000 0.250000 0.500000 Cd\n0.500000 0.500000 0.000000 In\n0.000000 0.000000 0.000000 Ag\n0.370960 0.874413 0.754627 Te\n0.629040 0.629040 0.245373 Te\n0.874413 0.370960 0.754627 Te\n0.125587 0.125587 0.245373 Te\n",
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],
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"formula_full": "Cd2 In1 Ag1 Te4",
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"formula_anonymous": "ABC2D4",
"energy": -24.64662107,
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{
"id": "mp-1190185",
"created_at": "2022-09-04T14:46:59.769539Z",
"structure_string": "Rb2 Pr2 Nb4 O14\n1.0\n-2.772950 2.786422 11.243152\n2.772950 -2.786422 11.243152\n2.772950 2.786422 -11.243152\nRb Pr Nb O\n2 2 4 14\ndirect\n0.500000 0.500000 0.000000 Rb\n0.000000 0.000000 0.000000 Rb\n0.229008 0.250000 0.979008 Pr\n0.770992 0.750000 0.020992 Pr\n0.354817 0.852696 0.502122 Nb\n0.645183 0.147304 0.497878 Nb\n0.850574 0.352696 0.497878 Nb\n0.149426 0.647304 0.502122 Nb\n0.224101 0.750000 0.474101 O\n0.775899 0.250000 0.525899 O\n0.429253 0.932990 0.496262 O\n0.570747 0.067010 0.503738 O\n0.936728 0.432990 0.503738 O\n0.063272 0.567010 0.496262 O\n0.581537 0.581537 0.500000 O\n0.418463 0.918463 0.000000 O\n0.581537 0.081537 0.000000 O\n0.418463 0.418463 0.500000 O\n0.083990 0.083990 0.500000 O\n0.916010 0.416010 0.000000 O\n0.083990 0.583990 0.000000 O\n0.916010 0.916010 0.500000 O\n",
"nsites": 22,
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"elements": [
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"formula_full": "Rb2 Pr2 Nb4 O14",
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{
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