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{
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"results": [
{
"id": "mp-1174644",
"created_at": "2022-09-04T14:40:26.754191Z",
"structure_string": "Li8 Mn2 Co4 O14\n1.0\n4.994339 0.000000 0.000000\n-1.623882 5.670284 0.000000\n-0.807274 -0.331648 8.799090\nLi Mn Co O\n8 2 4 14\ndirect\n0.421885 0.362138 0.847567 Li\n0.698469 0.922943 0.436530 Li\n0.856629 0.216481 0.708052 Li\n0.147712 0.781377 0.296155 Li\n0.288037 0.068249 0.569867 Li\n0.573644 0.641690 0.146423 Li\n0.006229 0.500006 0.998432 Li\n0.284116 0.575745 0.576233 Li\n0.000858 0.997393 0.996171 Mn\n0.856030 0.711559 0.711447 Mn\n0.574619 0.146331 0.146184 Co\n0.138033 0.290612 0.298893 Co\n0.429139 0.856300 0.855116 Co\n0.708029 0.438840 0.432700 Co\n0.274882 0.289057 0.067893 O\n0.582276 0.881994 0.662094 O\n0.716527 0.150348 0.930829 O\n0.982080 0.747380 0.515991 O\n0.140339 0.012211 0.794408 O\n0.434875 0.590046 0.354575 O\n0.855679 0.453871 0.214192 O\n0.599401 0.415495 0.647115 O\n0.858529 0.974183 0.192943 O\n0.994674 0.254158 0.486646 O\n0.282106 0.837340 0.054626 O\n0.431899 0.113305 0.350867 O\n0.719633 0.703761 0.919493 O\n0.143668 0.567188 0.788561 O\n",
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],
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"volume": 249.1842500143535,
"volume_molar": 5.35936653129096,
"formula_full": "Li8 Mn2 Co4 O14",
"formula_reduced": "Li4MnCo2O7",
"formula_anonymous": "AB2C4D7",
"energy": -183.36130523,
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"updated_at": "2021-11-28T01:34:59.870000Z",
"spacegroup": 1
},
{
"id": "mp-9780",
"created_at": "2022-09-04T14:40:26.747326Z",
"structure_string": "Rb2 Hf2 Ag2 Te6\n1.0\n4.246102 0.000000 0.000000\n0.000000 9.274198 0.000000\n0.000000 4.263189 10.218767\nRb Hf Ag Te\n2 2 2 6\ndirect\n0.750000 0.747869 0.282327 Rb\n0.250000 0.252131 0.717673 Rb\n0.250000 0.693533 0.832258 Hf\n0.750000 0.306467 0.167742 Hf\n0.250000 0.075421 0.398627 Ag\n0.750000 0.924579 0.601373 Ag\n0.250000 0.738800 0.564170 Te\n0.750000 0.894387 0.862241 Te\n0.750000 0.456397 0.875080 Te\n0.750000 0.261200 0.435830 Te\n0.250000 0.543603 0.124920 Te\n0.250000 0.105613 0.137759 Te\n",
"nsites": 12,
"nelements": 4,
"elements": [
"Rb",
"Hf",
"Ag",
"Te"
],
"chemical_system": "Ag-Hf-Rb-Te",
"density": 6.227956555955067,
"density_atomic": 0.029820571546769425,
"volume": 402.40677416861934,
"volume_molar": 20.194585306841315,
"formula_full": "Rb2 Hf2 Ag2 Te6",
"formula_reduced": "RbHfAgTe3",
"formula_anonymous": "ABCD3",
"energy": -58.18457524,
"energy_per_atom": -4.848714603333334,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -55.65257524,
"band_gap": 0.3193999999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0024635,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:58.302000Z",
"spacegroup": 11
},
{
"id": "mp-1110856",
"created_at": "2022-09-04T14:40:26.746294Z",
"structure_string": "K2 Cu1 Sb1 Cl6\n1.0\n0.000000 5.176708 5.176708\n5.176708 0.000000 5.176708\n5.176708 5.176708 0.000000\nK Cu Sb Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 Cu\n0.000000 0.000000 0.000000 Sb\n0.741924 0.258076 0.258076 Cl\n0.258076 0.258076 0.741924 Cl\n0.258076 0.741924 0.741924 Cl\n0.258076 0.741924 0.258076 Cl\n0.741924 0.258076 0.741924 Cl\n0.741924 0.741924 0.258076 Cl\n",
"nsites": 10,
"nelements": 4,
"elements": [
"K",
"Cu",
"Sb",
"Cl"
],
"chemical_system": "Cl-Cu-K-Sb",
"density": 2.8501405282985517,
"density_atomic": 0.036042009634035435,
"volume": 277.4540071860125,
"volume_molar": 16.70867085700219,
"formula_full": "K2 Cu1 Sb1 Cl6",
"formula_reduced": "K2CuSbCl6",
"formula_anonymous": "ABC2D6",
"energy": -37.13579128,
"energy_per_atom": -3.713579128,
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"band_gap": 0.6278999999999999,
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"total_magnetization": 4.6e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:50.192000Z",
"spacegroup": 225
},
{
"id": "mp-1223953",
"created_at": "2022-09-04T14:40:26.741008Z",
"structure_string": "K10 Ba2 Nb2 As8\n1.0\n9.145592 5.213364 0.000000\n-9.145592 5.213364 0.000000\n0.000000 0.176606 8.190536\nK Ba Nb As\n10 2 2 8\ndirect\n0.465990 0.525226 0.609024 K\n0.059062 0.526055 0.609816 K\n0.525226 0.465990 0.109024 K\n0.526055 0.059062 0.109816 K\n0.864903 0.145859 0.786861 K\n0.287739 0.152353 0.801401 K\n0.853535 0.713259 0.778966 K\n0.145859 0.864903 0.286861 K\n0.713259 0.853535 0.278966 K\n0.152353 0.287739 0.301401 K\n0.466352 0.936044 0.605699 Ba\n0.936044 0.466352 0.105699 Ba\n0.668470 0.334932 0.501694 Nb\n0.334932 0.668470 0.001694 Nb\n0.675105 0.332443 0.809506 As\n0.332443 0.675105 0.309506 As\n0.200920 0.796460 0.898800 As\n0.595176 0.802848 0.890524 As\n0.194552 0.402717 0.914909 As\n0.796460 0.200920 0.398800 As\n0.402717 0.194552 0.414909 As\n0.802848 0.595176 0.390524 As\n",
"nsites": 22,
"nelements": 4,
"elements": [
"K",
"Ba",
"Nb",
"As"
],
"chemical_system": "As-Ba-K-Nb",
"density": 3.0845456846226162,
"density_atomic": 0.02816764185119097,
"volume": 781.0380477082716,
"volume_molar": 21.379641191885483,
"formula_full": "K10 Ba2 Nb2 As8",
"formula_reduced": "K5BaNbAs4",
"formula_anonymous": "ABC4D5",
"energy": -86.14607225,
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"band_gap": 1.1094,
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"total_magnetization": 0.0004583,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:55.394000Z",
"spacegroup": 9
},
{
"id": "mp-1179579",
"created_at": "2022-09-04T14:40:26.736593Z",
"structure_string": "U2 N8 O28\n1.0\n6.989262 0.000000 0.239361\n0.000000 10.193584 0.000000\n3.574054 0.000000 11.426369\nU N O\n2 8 28\ndirect\n0.000000 0.500000 0.500000 U\n0.000000 0.000000 0.000000 U\n0.244890 0.101759 0.707724 N\n0.755110 0.601759 0.792276 N\n0.755110 0.898241 0.292276 N\n0.244890 0.398241 0.207724 N\n0.612677 0.155626 0.420370 N\n0.387323 0.655626 0.079630 N\n0.387323 0.844374 0.579630 N\n0.612677 0.344374 0.920370 N\n0.181113 0.512191 0.577962 O\n0.818887 0.012191 0.922038 O\n0.818887 0.487809 0.422038 O\n0.181113 0.987809 0.077962 O\n0.861376 0.321442 0.651656 O\n0.138624 0.821442 0.848344 O\n0.138624 0.678558 0.348344 O\n0.861376 0.178558 0.151656 O\n0.168420 0.324895 0.402203 O\n0.831580 0.824895 0.097797 O\n0.831580 0.675105 0.597797 O\n0.168420 0.175105 0.902203 O\n0.240143 0.127572 0.611682 O\n0.759857 0.627572 0.888318 O\n0.759857 0.872428 0.388318 O\n0.240143 0.372428 0.111682 O\n0.159525 0.287801 0.291309 O\n0.840475 0.787801 0.208691 O\n0.840475 0.712199 0.708691 O\n0.159525 0.212199 0.791309 O\n0.785422 0.220446 0.620419 O\n0.214578 0.720446 0.879581 O\n0.214578 0.779554 0.379581 O\n0.785422 0.279554 0.120419 O\n0.640998 0.247462 0.466834 O\n0.359002 0.747462 0.033166 O\n0.359002 0.752538 0.533166 O\n0.640998 0.252538 0.966834 O\n",
"nsites": 38,
"nelements": 3,
"elements": [
"U",
"N",
"O"
],
"chemical_system": "N-O-U",
"density": 2.1362857840233374,
"density_atomic": 0.04718396477900949,
"volume": 805.3583495574514,
"volume_molar": 12.763108798095411,
"formula_full": "U2 N8 O28",
"formula_reduced": "U(N2O7)2",
"formula_anonymous": "AB4C14",
"energy": -248.0890484,
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"energy_uncorrected": -243.5810484,
"band_gap": 0.2805999999999999,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:58.687000Z",
"spacegroup": 14
},
{
"id": "mp-12524",
"created_at": "2022-09-04T14:40:26.734467Z",
"structure_string": "Al6 W3\n1.0\n2.436434 -4.220028 0.000000\n2.436434 4.220028 0.000000\n0.000000 0.000000 6.786791\nAl W\n6 3\ndirect\n0.168545 0.831455 0.166667 Al\n0.337089 0.168545 0.833333 Al\n0.831455 0.662911 0.500000 Al\n0.831455 0.168545 0.166667 Al\n0.662911 0.831455 0.833333 Al\n0.168545 0.337089 0.500000 Al\n0.500000 0.000000 0.500000 W\n0.000000 0.500000 0.833333 W\n0.500000 0.500000 0.166667 W\n",
"nsites": 9,
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"elements": [
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"W"
],
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"density": 8.488351739360981,
"density_atomic": 0.06448787326182838,
"volume": 139.5611228092286,
"volume_molar": 9.338408068675792,
"formula_full": "Al6 W3",
"formula_reduced": "Al2W",
"formula_anonymous": "AB2",
"energy": -61.66731566,
"energy_per_atom": -6.851923962222222,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:34:46.122000Z",
"spacegroup": 181
},
{
"id": "mp-1234921",
"created_at": "2022-09-04T14:40:26.731698Z",
"structure_string": "Mg1 Fe10 O16 F4\n1.0\n-4.914509 -0.115774 0.002098\n0.228668 9.663918 -8.839709\n-0.113587 -4.866834 -2.980587\nMg Fe O F\n1 10 16 4\ndirect\n0.010568 0.603730 0.701178 Mg\n0.492088 0.999468 0.479310 Fe\n0.482051 0.401403 0.320885 Fe\n0.483021 0.197339 0.893815 Fe\n0.515990 0.606641 0.674748 Fe\n0.525344 0.804742 0.068233 Fe\n0.014928 0.373349 0.840258 Fe\n0.964226 0.822638 0.564844 Fe\n0.022115 0.192081 0.415158 Fe\n0.937979 0.595247 0.195671 Fe\n0.038185 0.994904 0.011501 Fe\n0.800754 0.247718 0.709438 O\n0.821735 0.867720 0.902023 O\n0.799906 0.675190 0.505607 O\n0.820194 0.060211 0.307622 O\n0.789593 0.455024 0.113980 O\n0.705068 0.482529 0.606932 O\n0.724903 0.658636 0.976129 O\n0.683212 0.867341 0.394286 O\n0.304042 0.332708 0.010293 O\n0.302275 0.722769 0.785778 O\n0.315607 0.131922 0.579734 O\n0.311379 0.934742 0.175904 O\n0.276019 0.541026 0.423555 O\n0.191608 0.136591 0.089749 O\n0.202671 0.944401 0.684998 O\n0.194780 0.331351 0.507164 O\n0.684935 0.059561 0.809342 F\n0.689024 0.259881 0.218027 F\n0.200365 0.531632 0.905966 F\n0.195439 0.735213 0.270730 F\n",
"nsites": 31,
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"elements": [
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"F"
],
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"volume": 352.79210045100695,
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"formula_full": "Mg1 Fe10 O16 F4",
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"formula_anonymous": "AB4C10D16",
"energy": -224.94889813,
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"updated_at": "2021-11-28T01:34:45.508000Z",
"spacegroup": 1
},
{
"id": "mp-1216999",
"created_at": "2022-09-04T14:40:26.728954Z",
"structure_string": "U4 Mn4 Al4\n1.0\n2.640436 -4.635619 0.000000\n2.640436 4.635619 0.000000\n0.000000 0.000000 8.171927\nU Mn Al\n4 4 4\ndirect\n0.331117 0.668883 0.194614 U\n0.672520 0.327480 0.337329 U\n0.672520 0.327480 0.662671 U\n0.331117 0.668883 0.805386 U\n0.827771 0.172229 0.000000 Mn\n0.173788 0.345695 0.500000 Mn\n0.654305 0.826212 0.500000 Mn\n0.169620 0.830380 0.500000 Mn\n0.997190 0.002810 0.258804 Al\n0.997190 0.002810 0.741196 Al\n0.829528 0.659698 0.000000 Al\n0.340302 0.170472 0.000000 Al\n",
"nsites": 12,
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"elements": [
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"Mn",
"Al"
],
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"density": 10.623100860271329,
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"volume": 200.04967660979176,
"volume_molar": 10.03939426280538,
"formula_full": "U4 Mn4 Al4",
"formula_reduced": "UMnAl",
"formula_anonymous": "ABC",
"energy": -97.83768939,
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"spacegroup": 38
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{
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{
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{
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"structure_string": "Cd14 I28\n1.0\n2.171151 -3.760544 0.000000\n2.171151 3.760544 0.000000\n0.000000 0.000000 103.171522\nCd I\n14 28\ndirect\n0.000000 0.000000 0.803569 Cd\n0.000000 0.000000 0.517848 Cd\n0.666667 0.333333 0.303580 Cd\n0.666667 0.333333 0.160712 Cd\n0.666667 0.333333 0.589282 Cd\n0.666667 0.333333 0.374991 Cd\n0.000000 0.000000 0.232146 Cd\n0.000000 0.000000 0.946431 Cd\n0.000000 0.000000 0.660713 Cd\n0.000000 0.000000 0.732149 Cd\n0.666667 0.333333 0.017857 Cd\n0.666667 0.333333 0.446440 Cd\n0.000000 0.000000 0.089284 Cd\n0.000000 0.000000 0.874999 Cd\n0.666667 0.333333 0.072533 I\n0.333333 0.666667 0.534601 I\n0.333333 0.666667 0.177467 I\n0.333333 0.666667 0.106048 I\n0.333333 0.666667 0.463180 I\n0.666667 0.333333 0.786822 I\n0.333333 0.666667 0.820331 I\n0.000000 0.000000 0.286811 I\n0.666667 0.333333 0.643946 I\n0.333333 0.666667 0.320338 I\n0.333333 0.666667 0.606048 I\n0.000000 0.000000 0.143951 I\n0.333333 0.666667 0.963174 I\n0.000000 0.000000 0.358233 I\n0.000000 0.000000 0.001120 I\n0.666667 0.333333 0.858255 I\n0.666667 0.333333 0.929672 I\n0.333333 0.666667 0.677464 I\n0.666667 0.333333 0.715396 I\n0.666667 0.333333 0.215394 I\n0.333333 0.666667 0.034613 I\n0.333333 0.666667 0.891743 I\n0.333333 0.666667 0.248907 I\n0.333333 0.666667 0.391736 I\n0.666667 0.333333 0.501088 I\n0.000000 0.000000 0.572540 I\n0.000000 0.000000 0.429677 I\n0.333333 0.666667 0.748909 I\n",
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{
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}