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{
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"results": [
{
"id": "mp-764594",
"created_at": "2022-09-04T14:46:56.060465Z",
"structure_string": "Li4 Fe3 O1 F8\n1.0\n1.466933 4.929537 0.000000\n-1.466933 4.929537 0.000000\n0.000000 2.542113 11.383199\nLi Fe O F\n4 3 1 8\ndirect\n0.131980 0.131980 0.439471 Li\n0.226666 0.226666 0.123325 Li\n0.848774 0.848774 0.552038 Li\n0.002054 0.002054 0.007741 Li\n0.577017 0.577017 0.729835 Fe\n0.760740 0.760740 0.876957 Fe\n0.427815 0.427815 0.297124 Fe\n0.128303 0.128303 0.838916 O\n0.629479 0.629479 0.051872 F\n0.087743 0.087743 0.275186 F\n0.185082 0.185082 0.597212 F\n0.785543 0.785543 0.394225 F\n0.867532 0.867532 0.169933 F\n0.911336 0.911336 0.712676 F\n0.370918 0.370918 0.958292 F\n0.483363 0.483363 0.474491 F\n",
"nsites": 16,
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"elements": [
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"O",
"F"
],
"chemical_system": "F-Fe-Li-O",
"density": 3.6642625039487715,
"density_atomic": 0.09718724015705327,
"volume": 164.63066524107708,
"volume_molar": 6.196431496838785,
"formula_full": "Li4 Fe3 O1 F8",
"formula_reduced": "Li4Fe3OF8",
"formula_anonymous": "AB3C4D8",
"energy": -95.88905848,
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"energy_uncorrected": -84.73805848,
"band_gap": 2.5653,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:37:49Z",
"spacegroup": 8
},
{
"id": "mp-1027051",
"created_at": "2022-09-04T14:46:56.062512Z",
"structure_string": "Mo3 W1 Se4 S4\n1.0\n1.626675 -2.817484 0.000000\n1.626675 2.817484 0.000000\n0.000000 0.000000 37.097939\nMo W Se S\n3 1 4 4\ndirect\n0.333333 0.666667 0.093915 Mo\n0.333333 0.666667 0.469659 Mo\n0.666667 0.333333 0.281803 Mo\n0.666667 0.333333 0.657545 W\n0.666667 0.333333 0.048154 Se\n0.666667 0.333333 0.423891 Se\n0.666667 0.333333 0.139700 Se\n0.666667 0.333333 0.515421 Se\n0.333333 0.666667 0.323455 S\n0.333333 0.666667 0.699339 S\n0.333333 0.666667 0.240126 S\n0.333333 0.666667 0.615739 S\n",
"nsites": 12,
"nelements": 4,
"elements": [
"Mo",
"W",
"Se",
"S"
],
"chemical_system": "Mo-S-Se-W",
"density": 4.471865555806821,
"density_atomic": 0.03528898905325083,
"volume": 340.0494126338413,
"volume_molar": 17.065211901969292,
"formula_full": "Mo3 W1 Se4 S4",
"formula_reduced": "Mo3W(SeS)4",
"formula_anonymous": "AB3C4D4",
"energy": -88.85261211000001,
"energy_per_atom": -7.404384342500001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
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"energy_uncorrected": -84.95261211,
"band_gap": 0.6818,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 7.03e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:46.693000Z",
"spacegroup": 156
},
{
"id": "mp-1423059",
"created_at": "2022-09-04T14:46:56.068508Z",
"structure_string": "Sb2 N2\n1.0\n3.322500 0.000000 0.000000\n-0.014811 3.910106 0.000000\n-0.162381 -0.137182 5.987793\nSb N\n2 2\ndirect\n0.638368 0.795770 0.955606 Sb\n0.118244 0.279281 0.541703 Sb\n0.621125 0.970441 0.625199 N\n0.132967 0.480926 0.872192 N\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Sb",
"N"
],
"chemical_system": "N-Sb",
"density": 5.796316030552932,
"density_atomic": 0.05142090223522714,
"volume": 77.7893779790527,
"volume_molar": 11.711464595567492,
"formula_full": "Sb2 N2",
"formula_reduced": "SbN",
"formula_anonymous": "AB",
"energy": -24.03927345,
"energy_per_atom": -6.0098183625,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -23.31727345,
"band_gap": 1.1109999999999998,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003288,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:46.836000Z",
"spacegroup": 1
},
{
"id": "mp-10254",
"created_at": "2022-09-04T14:46:56.070740Z",
"structure_string": "Sr2 Ir1 O4\n1.0\n-1.977157 1.977157 6.384251\n1.977157 -1.977157 6.384251\n1.977157 1.977157 -6.384251\nSr Ir O\n2 1 4\ndirect\n0.646277 0.646277 0.000000 Sr\n0.353723 0.353723 0.000000 Sr\n0.000000 0.000000 0.000000 Ir\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.836983 0.836983 0.000000 O\n0.163017 0.163017 0.000000 O\n",
"nsites": 7,
"nelements": 3,
"elements": [
"Sr",
"Ir",
"O"
],
"chemical_system": "Ir-O-Sr",
"density": 7.176818170329531,
"density_atomic": 0.07012062560443244,
"volume": 99.82797414684673,
"volume_molar": 8.588258744256457,
"formula_full": "Sr2 Ir1 O4",
"formula_reduced": "Sr2IrO4",
"formula_anonymous": "AB2C4",
"energy": -48.33332686,
"energy_per_atom": -6.90476098,
"energy_above_hull": null,
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"energy_uncorrected": -45.58532686,
"band_gap": 0.0,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:37:46.658000Z",
"spacegroup": 139
},
{
"id": "mp-1111208",
"created_at": "2022-09-04T14:46:56.077623Z",
"structure_string": "Na2 Hg1 As1 F6\n1.0\n0.000000 4.575662 4.575662\n4.575662 0.000000 4.575662\n4.575662 4.575662 0.000000\nNa Hg As F\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Na\n0.750000 0.750000 0.750000 Na\n0.500000 0.500000 0.500000 Hg\n0.000000 0.000000 0.000000 As\n0.219515 0.219515 0.780485 F\n0.219515 0.780485 0.780485 F\n0.780485 0.780485 0.219515 F\n0.219515 0.780485 0.219515 F\n0.780485 0.219515 0.780485 F\n0.780485 0.219515 0.219515 F\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Na",
"Hg",
"As",
"F"
],
"chemical_system": "As-F-Hg-Na",
"density": 3.7742186946881118,
"density_atomic": 0.0521925115800566,
"volume": 191.59836722287807,
"volume_molar": 11.538323368023418,
"formula_full": "Na2 Hg1 As1 F6",
"formula_reduced": "Na2HgAsF6",
"formula_anonymous": "ABC2D6",
"energy": -40.74077612,
"energy_per_atom": -4.074077612,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -37.96877612,
"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 0.0121236,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:45.740000Z",
"spacegroup": 225
},
{
"id": "mp-1196499",
"created_at": "2022-09-04T14:46:56.077802Z",
"structure_string": "Ba20 Zn5 Hg99\n1.0\n0.000000 12.094831 12.094831\n12.094831 0.000000 12.094831\n12.094831 12.094831 0.000000\nBa Zn Hg\n20 5 99\ndirect\n0.596618 0.596618 0.210145 Ba\n0.596618 0.210145 0.596618 Ba\n0.210145 0.596618 0.596618 Ba\n0.596618 0.596618 0.596618 Ba\n0.843829 0.843829 0.468512 Ba\n0.843829 0.468512 0.843829 Ba\n0.468512 0.843829 0.843829 Ba\n0.843829 0.843829 0.843829 Ba\n0.185150 0.185150 0.814850 Ba\n0.814850 0.185150 0.814850 Ba\n0.185150 0.814850 0.814850 Ba\n0.814850 0.814850 0.185150 Ba\n0.185150 0.814850 0.185150 Ba\n0.814850 0.185150 0.185150 Ba\n0.051378 0.051378 0.448622 Ba\n0.448622 0.051378 0.448622 Ba\n0.051378 0.448622 0.448622 Ba\n0.448622 0.448622 0.051378 Ba\n0.051378 0.448622 0.051378 Ba\n0.448622 0.051378 0.051378 Ba\n0.000000 0.000000 0.000000 Zn\n0.130850 0.130850 0.607449 Zn\n0.130850 0.607449 0.130850 Zn\n0.607449 0.130850 0.130850 Zn\n0.130850 0.130850 0.130850 Zn\n0.417647 0.826255 0.108347 Hg\n0.647751 0.417648 0.108347 Hg\n0.826255 0.647751 0.108347 Hg\n0.647751 0.826255 0.108347 Hg\n0.826255 0.417648 0.108347 Hg\n0.417647 0.647751 0.108347 Hg\n0.647751 0.108347 0.826255 Hg\n0.826255 0.108347 0.417647 Hg\n0.417648 0.108347 0.647751 Hg\n0.417648 0.108347 0.826255 Hg\n0.647751 0.108347 0.417647 Hg\n0.826255 0.108347 0.647751 Hg\n0.108347 0.647751 0.417648 Hg\n0.108347 0.826255 0.647751 Hg\n0.108347 0.417648 0.826255 Hg\n0.108347 0.417648 0.647751 Hg\n0.108347 0.647751 0.826255 Hg\n0.108347 0.826255 0.417647 Hg\n0.826255 0.417648 0.647751 Hg\n0.417647 0.647751 0.826255 Hg\n0.647751 0.826255 0.417647 Hg\n0.826255 0.647751 0.417647 Hg\n0.417648 0.826255 0.647751 Hg\n0.647751 0.417647 0.826255 Hg\n0.617709 0.795616 0.968966 Hg\n0.617709 0.617709 0.968966 Hg\n0.795616 0.617709 0.968966 Hg\n0.617709 0.968966 0.795616 Hg\n0.795616 0.968966 0.617709 Hg\n0.617709 0.968966 0.617709 Hg\n0.968966 0.617709 0.617709 Hg\n0.968966 0.795616 0.617709 Hg\n0.968966 0.617709 0.795616 Hg\n0.795616 0.617709 0.617709 Hg\n0.617709 0.617709 0.795616 Hg\n0.617709 0.795616 0.617709 Hg\n0.999133 0.295017 0.706716 Hg\n0.999133 0.999133 0.706716 Hg\n0.295017 0.999133 0.706716 Hg\n0.999133 0.706716 0.295017 Hg\n0.295017 0.706716 0.999133 Hg\n0.999133 0.706716 0.999133 Hg\n0.706716 0.999133 0.999133 Hg\n0.706716 0.295017 0.999133 Hg\n0.706716 0.999133 0.295017 Hg\n0.295017 0.999133 0.999133 Hg\n0.999133 0.999133 0.295017 Hg\n0.999133 0.295017 0.999133 Hg\n0.452924 0.827196 0.266956 Hg\n0.452924 0.452924 0.266956 Hg\n0.827196 0.452924 0.266956 Hg\n0.452924 0.266956 0.827196 Hg\n0.827196 0.266956 0.452924 Hg\n0.452924 0.266956 0.452924 Hg\n0.266956 0.452924 0.452924 Hg\n0.266956 0.827196 0.452924 Hg\n0.266956 0.452924 0.827196 Hg\n0.827196 0.452924 0.452924 Hg\n0.452924 0.452924 0.827196 Hg\n0.452924 0.827196 0.452924 Hg\n0.201235 0.201235 0.396295 Hg\n0.201235 0.396295 0.201235 Hg\n0.396295 0.201235 0.201235 Hg\n0.201235 0.201235 0.201235 Hg\n0.326561 0.326561 0.020317 Hg\n0.326561 0.020317 0.326561 Hg\n0.020317 0.326561 0.326561 Hg\n0.326561 0.326561 0.326561 Hg\n0.453849 0.453849 0.638454 Hg\n0.453849 0.638454 0.453849 Hg\n0.638454 0.453849 0.453849 Hg\n0.453849 0.453849 0.453849 Hg\n0.064136 0.064136 0.807593 Hg\n0.064136 0.807593 0.064136 Hg\n0.807593 0.064136 0.064136 Hg\n0.064136 0.064136 0.064136 Hg\n0.928779 0.928779 0.213664 Hg\n0.928779 0.213664 0.928779 Hg\n0.213664 0.928779 0.928779 Hg\n0.928779 0.928779 0.928779 Hg\n0.236452 0.966426 0.560670 Hg\n0.236452 0.236452 0.560670 Hg\n0.966426 0.236452 0.560670 Hg\n0.236452 0.560670 0.966426 Hg\n0.966426 0.560670 0.236452 Hg\n0.236452 0.560670 0.236452 Hg\n0.560670 0.236452 0.236452 Hg\n0.560670 0.966426 0.236452 Hg\n0.560670 0.236452 0.966426 Hg\n0.966426 0.236452 0.236452 Hg\n0.236452 0.236452 0.966426 Hg\n0.236452 0.966426 0.236452 Hg\n0.326630 0.326630 0.673370 Hg\n0.673370 0.326630 0.673370 Hg\n0.326630 0.673370 0.673370 Hg\n0.673370 0.673370 0.326630 Hg\n0.326630 0.673370 0.326630 Hg\n0.673370 0.326630 0.326630 Hg\n0.750000 0.750000 0.750000 Hg\n",
"nsites": 124,
"nelements": 3,
"elements": [
"Ba",
"Zn",
"Hg"
],
"chemical_system": "Ba-Hg-Zn",
"density": 10.7612204202169,
"density_atomic": 0.03504227361661585,
"volume": 3538.5831797513115,
"volume_molar": 17.185359676960307,
"formula_full": "Ba20 Zn5 Hg99",
"formula_reduced": "Ba20Zn5Hg99",
"formula_anonymous": "A5B20C99",
"energy": -111.30668816,
"energy_per_atom": -0.8976345819354838,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -111.30668816,
"band_gap": 0.0608000000000004,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 2.1867045,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:47.791000Z",
"spacegroup": 216
},
{
"id": "mp-1106332",
"created_at": "2022-09-04T14:46:56.095008Z",
"structure_string": "Cs6 Fe2 Br10\n1.0\n-5.110738 5.110738 7.278579\n5.110738 -5.110738 7.278579\n5.110738 5.110738 -7.278579\nCs Fe Br\n6 2 10\ndirect\n0.668256 0.168256 0.836512 Cs\n0.331744 0.831744 0.163488 Cs\n0.168256 0.331744 0.500000 Cs\n0.831744 0.668256 0.500000 Cs\n0.750000 0.750000 0.000000 Cs\n0.250000 0.250000 0.000000 Cs\n0.750000 0.250000 0.500000 Fe\n0.250000 0.750000 0.500000 Fe\n0.981779 0.481779 0.779715 Br\n0.702065 0.202065 0.220285 Br\n0.481779 0.702065 0.500000 Br\n0.202065 0.981779 0.500000 Br\n0.018221 0.518221 0.220285 Br\n0.297935 0.797935 0.779715 Br\n0.518221 0.297935 0.500000 Br\n0.797935 0.018221 0.500000 Br\n0.000000 0.000000 0.000000 Br\n0.500000 0.500000 0.000000 Br\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Cs",
"Fe",
"Br"
],
"chemical_system": "Br-Cs-Fe",
"density": 3.729962864544361,
"density_atomic": 0.02367002292221952,
"volume": 760.4555373329632,
"volume_molar": 25.442057153002995,
"formula_full": "Cs6 Fe2 Br10",
"formula_reduced": "Cs3FeBr5",
"formula_anonymous": "AB3C5",
"energy": -68.67547119,
"energy_per_atom": -3.8153039549999996,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -63.33547119,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 7.9956265,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:47.335000Z",
"spacegroup": 140
},
{
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