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{
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"results": [
{
"id": "mp-1211273",
"created_at": "2022-09-04T14:44:16.708777Z",
"structure_string": "La4 Cr4 Se8 O4\n1.0\n0.000017 -3.898326 -0.000044\n-8.783120 0.000039 0.000053\n0.000070 -0.000130 -11.705610\nLa Cr Se O\n4 4 8 4\ndirect\n0.749998 0.953860 0.861732 La\n0.249982 0.046125 0.138275 La\n0.250004 0.546127 0.361700 La\n0.749998 0.453874 0.638292 La\n0.250011 0.675256 0.026404 Cr\n0.750037 0.324765 0.973596 Cr\n0.750014 0.824708 0.526415 Cr\n0.249997 0.175267 0.473585 Cr\n0.749997 0.746398 0.171028 Se\n0.249996 0.253609 0.828981 Se\n0.249999 0.753600 0.671031 Se\n0.750003 0.246394 0.328968 Se\n0.750008 0.595825 0.893456 Se\n0.250011 0.404169 0.106542 Se\n0.249999 0.904178 0.393463 Se\n0.750004 0.095833 0.606540 Se\n0.749989 0.609505 0.464352 O\n0.250005 0.390497 0.535643 O\n0.249976 0.890509 0.964342 O\n0.749969 0.109501 0.035656 O\n",
"nsites": 20,
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"chemical_system": "Cr-La-O-Se",
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"volume": 400.7938244948116,
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"formula_full": "La4 Cr4 Se8 O4",
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"updated_at": "2021-11-28T01:36:26.289000Z",
"spacegroup": 62
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{
"id": "mp-569505",
"created_at": "2022-09-04T14:44:15.025766Z",
"structure_string": "Tb2 Re4 Si2 C2\n1.0\n1.979925 -5.448372 0.000000\n1.979925 5.448372 0.000000\n0.000000 0.000000 7.315482\nTb Re Si C\n2 4 2 2\ndirect\n0.457409 0.542591 0.750000 Tb\n0.542591 0.457409 0.250000 Tb\n0.174688 0.825312 0.560361 Re\n0.825312 0.174688 0.439639 Re\n0.825312 0.174688 0.060361 Re\n0.174688 0.825312 0.939639 Re\n0.734800 0.265200 0.750000 Si\n0.265200 0.734800 0.250000 Si\n0.000000 0.000000 0.000000 C\n0.000000 0.000000 0.500000 C\n",
"nsites": 10,
"nelements": 4,
"elements": [
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"Re",
"Si",
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],
"chemical_system": "C-Re-Si-Tb",
"density": 12.024247716547157,
"density_atomic": 0.06335947449119984,
"volume": 157.82959186930955,
"volume_molar": 9.504720183303338,
"formula_full": "Tb2 Re4 Si2 C2",
"formula_reduced": "TbRe2SiC",
"formula_anonymous": "ABCD2",
"energy": -93.02960447,
"energy_per_atom": -9.302960447,
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"band_gap": 0.0,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:36:36.798000Z",
"spacegroup": 63
},
{
"id": "mp-569748",
"created_at": "2022-09-04T14:45:19.355480Z",
"structure_string": "Th2 Fe4 Si2 C2\n1.0\n1.947276 -5.346616 0.000000\n1.947276 5.346616 0.000000\n0.000000 0.000000 6.790101\nTh Fe Si C\n2 4 2 2\ndirect\n0.058538 0.941462 0.250000 Th\n0.941462 0.058538 0.750000 Th\n0.336235 0.663765 0.060569 Fe\n0.336235 0.663765 0.439431 Fe\n0.663765 0.336235 0.939431 Fe\n0.663765 0.336235 0.560569 Fe\n0.775349 0.224651 0.250000 Si\n0.224651 0.775349 0.750000 Si\n0.500000 0.500000 0.500000 C\n0.500000 0.500000 0.000000 C\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Th",
"Fe",
"Si",
"C"
],
"chemical_system": "C-Fe-Si-Th",
"density": 9.015686039742516,
"density_atomic": 0.0707273302605457,
"volume": 141.38805979473491,
"volume_molar": 8.514587978671905,
"formula_full": "Th2 Fe4 Si2 C2",
"formula_reduced": "ThFe2SiC",
"formula_anonymous": "ABCD2",
"energy": -82.85668803,
"energy_per_atom": -8.285668803,
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"energy_uncorrected": -82.99868802999998,
"band_gap": 0.0,
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"total_magnetization": 0.0001518,
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"updated_at": "2021-11-28T01:37:04.520000Z",
"spacegroup": 63
},
{
"id": "mp-570102",
"created_at": "2022-09-04T14:45:17.484948Z",
"structure_string": "Ho2 Si2 Ru4 C2\n1.0\n1.894855 -5.576166 0.000000\n1.894855 5.576166 0.000000\n0.000000 0.000000 7.149072\nHo Si Ru C\n2 2 4 2\ndirect\n0.546682 0.453318 0.250000 Ho\n0.453318 0.546682 0.750000 Ho\n0.268420 0.731580 0.250000 Si\n0.731580 0.268420 0.750000 Si\n0.836158 0.163842 0.443247 Ru\n0.163842 0.836158 0.943247 Ru\n0.163842 0.836158 0.556753 Ru\n0.836158 0.163842 0.056753 Ru\n0.000000 0.000000 0.500000 C\n0.000000 0.000000 0.000000 C\n",
"nsites": 10,
"nelements": 4,
"elements": [
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"Si",
"Ru",
"C"
],
"chemical_system": "C-Ho-Ru-Si",
"density": 8.950757901163362,
"density_atomic": 0.06619248066873913,
"volume": 151.07456162649487,
"volume_molar": 9.097922753700468,
"formula_full": "Ho2 Si2 Ru4 C2",
"formula_reduced": "HoSiRu2C",
"formula_anonymous": "ABCD2",
"energy": -81.57156487,
"energy_per_atom": -8.157156487,
"energy_above_hull": null,
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"total_magnetization": 8.86e-05,
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"updated_at": "2021-11-28T01:36:57.281000Z",
"spacegroup": 63
},
{
"id": "mp-1205607",
"created_at": "2022-09-04T14:45:19.529818Z",
"structure_string": "Tm2 Si2 Os4 C2\n1.0\n1.910771 -5.568535 0.000000\n1.910771 5.568535 0.000000\n0.000000 0.000000 7.112396\nTm Si Os C\n2 2 4 2\ndirect\n0.546040 0.453960 0.250000 Tm\n0.453960 0.546040 0.750000 Tm\n0.267431 0.732569 0.250000 Si\n0.732569 0.267431 0.750000 Si\n0.835440 0.164560 0.057617 Os\n0.164560 0.835440 0.942383 Os\n0.164560 0.835440 0.557617 Os\n0.835440 0.164560 0.442383 Os\n0.000000 0.000000 0.000000 C\n0.000000 0.000000 0.500000 C\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Tm",
"Si",
"Os",
"C"
],
"chemical_system": "C-Os-Si-Tm",
"density": 12.934817861402033,
"density_atomic": 0.06607002639215467,
"volume": 151.3545634240495,
"volume_molar": 9.114784856079737,
"formula_full": "Tm2 Si2 Os4 C2",
"formula_reduced": "TmSiOs2C",
"formula_anonymous": "ABCD2",
"energy": -88.1415228,
"energy_per_atom": -8.81415228,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -88.1415228,
"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 8.55e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:02.551000Z",
"spacegroup": 63
},
{
"id": "mp-1222738",
"created_at": "2022-09-04T14:45:17.301303Z",
"structure_string": "La2 Ti2 N2 O4\n1.0\n-2.820906 2.830120 3.911150\n2.820906 -2.830120 3.911150\n2.820906 2.830120 -3.911150\nLa Ti N O\n2 2 2 4\ndirect\n0.990997 0.750000 0.740997 La\n0.509003 0.250000 0.759003 La\n0.250000 0.520271 0.270271 Ti\n0.750000 0.979729 0.229729 Ti\n0.961202 0.711202 0.250000 N\n0.538798 0.788798 0.750000 N\n0.420010 0.750000 0.170010 O\n0.079990 0.250000 0.329990 O\n0.952745 0.202745 0.750000 O\n0.547255 0.297255 0.250000 O\n",
"nsites": 10,
"nelements": 4,
"elements": [
"La",
"Ti",
"N",
"O"
],
"chemical_system": "La-N-O-Ti",
"density": 6.1896065152964015,
"density_atomic": 0.08006488263689507,
"volume": 124.89870303502892,
"volume_molar": 7.521575704183834,
"formula_full": "La2 Ti2 N2 O4",
"formula_reduced": "LaTiNO2",
"formula_anonymous": "ABCD2",
"energy": -92.57821392,
"energy_per_atom": -9.257821392,
"energy_above_hull": null,
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"energy_uncorrected": -89.10821392,
"band_gap": 1.3069999999999995,
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"updated_at": "2021-11-28T01:36:56.773000Z",
"spacegroup": 24
},
{
"id": "mp-1216316",
"created_at": "2022-09-04T14:45:20.039437Z",
"structure_string": "U1 Co1 Ni1 Ge2\n1.0\n-1.990491 1.990491 4.945643\n1.990491 -1.990491 4.945643\n1.990491 1.990491 -4.945643\nU Co Ni Ge\n1 1 1 2\ndirect\n0.000000 0.000000 0.000000 U\n0.250000 0.750000 0.500000 Co\n0.750000 0.250000 0.500000 Ni\n0.622996 0.622996 0.000000 Ge\n0.377004 0.377004 0.000000 Ge\n",
"nsites": 5,
"nelements": 4,
"elements": [
"U",
"Co",
"Ni",
"Ge"
],
"chemical_system": "Co-Ge-Ni-U",
"density": 10.612744782009104,
"density_atomic": 0.06379208731601163,
"volume": 78.3796268529532,
"volume_molar": 9.440262912495198,
"formula_full": "U1 Co1 Ni1 Ge2",
"formula_reduced": "UCoNiGe2",
"formula_anonymous": "ABCD2",
"energy": -35.13432408,
"energy_per_atom": -7.026864816,
"energy_above_hull": null,
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"energy_uncorrected": -35.13432408,
"band_gap": 0.0,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:36:57.976000Z",
"spacegroup": 119
},
{
"id": "mp-1227957",
"created_at": "2022-09-04T14:45:19.374607Z",
"structure_string": "Ba1 Fe1 As2 Ru1\n1.0\n-2.047432 2.047432 6.323553\n2.047432 -2.047432 6.323553\n2.047432 2.047432 -6.323553\nBa Fe As Ru\n1 1 2 1\ndirect\n0.000000 0.000000 0.000000 Ba\n0.750000 0.250000 0.500000 Fe\n0.651036 0.651036 0.000000 As\n0.348964 0.348964 0.000000 As\n0.250000 0.750000 0.500000 Ru\n",
"nsites": 5,
"nelements": 4,
"elements": [
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"As",
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],
"chemical_system": "As-Ba-Fe-Ru",
"density": 6.954649854678861,
"density_atomic": 0.047155230996060137,
"volume": 106.03277503651195,
"volume_molar": 12.770885928865784,
"formula_full": "Ba1 Fe1 As2 Ru1",
"formula_reduced": "BaFeAs2Ru",
"formula_anonymous": "ABCD2",
"energy": -31.92363508,
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"spacegroup": 119
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{
"id": "mp-780318",
"created_at": "2022-09-04T14:45:07.470877Z",
"structure_string": "Li8 Co8 O8 F16\n1.0\n5.099799 0.000000 0.000000\n0.000000 8.887892 -0.236012\n0.000000 -0.260080 9.441028\nLi Co O F\n8 8 8 16\ndirect\n0.180298 0.165579 0.996664 Li\n0.160360 0.829526 0.797605 Li\n0.339640 0.329526 0.297605 Li\n0.319702 0.665579 0.496664 Li\n0.674507 0.356452 0.992069 Li\n0.664972 0.661376 0.795081 Li\n0.835028 0.161376 0.295081 Li\n0.825493 0.856452 0.492069 Li\n0.199345 0.469500 0.800379 Co\n0.227572 0.133256 0.587750 Co\n0.272428 0.633256 0.087750 Co\n0.300655 0.969500 0.300379 Co\n0.655063 0.016090 0.800561 Co\n0.654117 0.337303 0.566497 Co\n0.845883 0.837303 0.066497 Co\n0.844937 0.516090 0.300561 Co\n0.065151 0.022950 0.434009 O\n0.005005 0.693113 0.953721 O\n0.156524 0.825790 0.171568 O\n0.138188 0.501794 0.203738 O\n0.361812 0.001794 0.703738 O\n0.343476 0.325790 0.671568 O\n0.494995 0.193113 0.453721 O\n0.434849 0.522950 0.934009 O\n0.016890 0.333912 0.924660 F\n0.180879 0.155160 0.194793 F\n0.319121 0.655160 0.694793 F\n0.483110 0.833912 0.424660 F\n0.528180 0.169779 0.937581 F\n0.528547 0.500037 0.427330 F\n0.542598 0.842635 0.932513 F\n0.646089 0.660647 0.179617 F\n0.669206 0.341731 0.194417 F\n0.661588 0.983369 0.198225 F\n0.838412 0.483369 0.698225 F\n0.830794 0.841731 0.694417 F\n0.853911 0.160647 0.679617 F\n0.957402 0.342635 0.432513 F\n0.971453 0.000037 0.927330 F\n0.971820 0.669779 0.437581 F\n",
"nsites": 40,
"nelements": 4,
"elements": [
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"O",
"F"
],
"chemical_system": "Co-F-Li-O",
"density": 3.72389767769728,
"density_atomic": 0.09354200760472312,
"volume": 427.61536794278,
"volume_molar": 6.437899842226533,
"formula_full": "Li8 Co8 O8 F16",
"formula_reduced": "LiCoOF2",
"formula_anonymous": "ABCD2",
"energy": -227.84454244,
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"energy_above_hull": null,
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"updated_at": "2021-11-28T01:36:48.664000Z",
"spacegroup": 7
},
{
"id": "mp-972831",
"created_at": "2022-09-04T14:45:06.580944Z",
"structure_string": "Si2 Ge2 N4 O2\n1.0\n5.008923 0.000000 0.000000\n0.000000 5.385999 0.000000\n0.000000 2.440701 4.806357\nSi Ge N O\n2 2 4 2\ndirect\n0.314439 0.665166 0.481891 Si\n0.814439 0.334834 0.518109 Si\n0.316131 0.019492 0.824338 Ge\n0.816131 0.980508 0.175662 Ge\n0.675126 0.086938 0.826390 N\n0.654679 0.652784 0.425296 N\n0.154679 0.347216 0.574704 N\n0.175126 0.913062 0.173610 N\n0.243623 0.748873 0.732040 O\n0.743623 0.251127 0.267960 O\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Si",
"Ge",
"N",
"O"
],
"chemical_system": "Ge-N-O-Si",
"density": 3.707113739091221,
"density_atomic": 0.07712112397980427,
"volume": 129.66615998255813,
"volume_molar": 7.808678672236442,
"formula_full": "Si2 Ge2 N4 O2",
"formula_reduced": "SiGeN2O",
"formula_anonymous": "ABCD2",
"energy": -76.97506713,
"energy_per_atom": -7.697506713,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:36:48.897000Z",
"spacegroup": 4
},
{
"id": "mp-554061",
"created_at": "2022-09-04T14:44:42.745898Z",
"structure_string": "Mn2 Sb2 S4 Br2\n1.0\n1.931327 6.362857 0.000000\n-1.931327 6.362857 0.000000\n0.000000 0.244434 9.595877\nMn Sb S Br\n2 2 4 2\ndirect\n0.000000 0.000000 0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.289642 0.289642 0.809434 Sb\n0.710358 0.710358 0.190566 Sb\n0.362050 0.362050 0.050483 S\n0.925485 0.925485 0.757559 S\n0.637950 0.637950 0.949517 S\n0.074515 0.074515 0.242441 S\n0.632671 0.632671 0.569186 Br\n0.367329 0.367329 0.430814 Br\n",
"nsites": 10,
"nelements": 4,
"elements": [
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"Sb",
"S",
"Br"
],
"chemical_system": "Br-Mn-S-Sb",
"density": 4.516466604746967,
"density_atomic": 0.042401122783077144,
"volume": 235.84281131326867,
"volume_molar": 14.202786069626244,
"formula_full": "Mn2 Sb2 S4 Br2",
"formula_reduced": "MnSbS2Br",
"formula_anonymous": "ABCD2",
"energy": -54.38235021,
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"updated_at": "2021-11-28T01:36:41.981000Z",
"spacegroup": 12
},
{
"id": "mp-722050",
"created_at": "2022-09-04T14:41:10.472106Z",
"structure_string": "C4 Br2 N2 O2\n1.0\n4.517089 0.000000 0.000000\n-0.938040 6.235416 0.000000\n-1.203883 -3.291027 7.855237\nC Br N O\n4 2 2 2\ndirect\n0.827053 0.987804 0.689717 C\n0.172947 0.012196 0.310283 C\n0.646341 0.702019 0.773883 C\n0.353659 0.297981 0.226117 C\n0.773148 0.182409 0.749553 Br\n0.226852 0.817591 0.250447 Br\n0.501068 0.472577 0.841714 N\n0.498932 0.527423 0.158286 N\n0.988457 0.086882 0.596130 O\n0.011543 0.913118 0.403870 O\n",
"nsites": 10,
"nelements": 4,
"elements": [
"C",
"Br",
"N",
"O"
],
"chemical_system": "Br-C-N-O",
"density": 2.010381378000358,
"density_atomic": 0.04519773034642625,
"volume": 221.25004780888722,
"volume_molar": 13.323989310618485,
"formula_full": "C4 Br2 N2 O2",
"formula_reduced": "C2BrNO",
"formula_anonymous": "ABCD2",
"energy": -12.02487455,
"energy_per_atom": -1.202487455,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -8.86087455,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.5872905,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:17.682000Z",
"spacegroup": 2
}
]
}