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"results": [
{
"id": "mp-1202237",
"created_at": "2022-09-04T14:40:03.991183Z",
"structure_string": "Mg4 B8 H52 N12\n1.0\n9.035117 0.000000 0.000000\n0.000000 8.093640 0.000000\n0.000000 0.835188 8.825887\nMg B H N\n4 8 52 12\ndirect\n0.075706 0.717952 0.728184 Mg\n0.575706 0.282048 0.771816 Mg\n0.924294 0.282048 0.271816 Mg\n0.424294 0.717952 0.228184 Mg\n0.225422 0.801102 0.033499 B\n0.725422 0.198898 0.466501 B\n0.774578 0.198898 0.966501 B\n0.274578 0.801102 0.533499 B\n0.741768 0.650944 0.754928 B\n0.241768 0.349056 0.745072 B\n0.258232 0.349056 0.245072 B\n0.758232 0.650944 0.254928 B\n0.218676 0.791761 0.175395 H\n0.718676 0.208239 0.324605 H\n0.781324 0.208239 0.824605 H\n0.281324 0.791761 0.675395 H\n0.204465 0.947933 0.990997 H\n0.704465 0.052067 0.509003 H\n0.795535 0.052067 0.009003 H\n0.295535 0.947933 0.490997 H\n0.351773 0.763586 0.993701 H\n0.851773 0.236414 0.506299 H\n0.648227 0.236414 0.006299 H\n0.148227 0.763586 0.493701 H\n0.007111 0.705972 0.014318 H\n0.507111 0.294028 0.485682 H\n0.992889 0.294028 0.985682 H\n0.492889 0.705972 0.514318 H\n0.132604 0.564293 0.000441 H\n0.632604 0.435707 0.499559 H\n0.867396 0.435707 0.999559 H\n0.367396 0.564293 0.500441 H\n0.775675 0.681022 0.884459 H\n0.275675 0.318978 0.615541 H\n0.224325 0.318978 0.115541 H\n0.724325 0.681022 0.384459 H\n0.682101 0.774343 0.689741 H\n0.182101 0.225657 0.810259 H\n0.317899 0.225657 0.310259 H\n0.817899 0.774343 0.189741 H\n0.647554 0.537961 0.766044 H\n0.147554 0.462039 0.733956 H\n0.352446 0.462039 0.233956 H\n0.852446 0.537961 0.266044 H\n0.903550 0.477156 0.683920 H\n0.403550 0.522844 0.816080 H\n0.096450 0.522844 0.316080 H\n0.596450 0.477156 0.183920 H\n0.858461 0.618435 0.549630 H\n0.358461 0.381565 0.950370 H\n0.141539 0.381565 0.450370 H\n0.641539 0.618435 0.049630 H\n0.062074 0.060581 0.703685 H\n0.562074 0.939419 0.796315 H\n0.937926 0.939419 0.296315 H\n0.437926 0.060581 0.203685 H\n0.908669 0.987188 0.635310 H\n0.408669 0.012812 0.864690 H\n0.091331 0.012812 0.364690 H\n0.591331 0.987188 0.135310 H\n0.932563 0.982740 0.816600 H\n0.432563 0.017260 0.683400 H\n0.067437 0.017260 0.183400 H\n0.567437 0.982740 0.316600 H\n0.108724 0.685984 0.967054 N\n0.608724 0.314016 0.532946 N\n0.891276 0.314016 0.032946 N\n0.391276 0.685984 0.467054 N\n0.881393 0.601386 0.663301 N\n0.381393 0.398614 0.836699 N\n0.118607 0.398614 0.336699 N\n0.618607 0.601386 0.163301 N\n0.987336 0.964764 0.718331 N\n0.487336 0.035236 0.781669 N\n0.012664 0.035236 0.281669 N\n0.512664 0.964764 0.218331 N\n",
"nsites": 76,
"nelements": 4,
"elements": [
"Mg",
"B",
"H",
"N"
],
"chemical_system": "B-H-Mg-N",
"density": 1.0399459190870943,
"density_atomic": 0.11775451426991211,
"volume": 645.4105005757647,
"volume_molar": 5.114148529538574,
"formula_full": "Mg4 B8 H52 N12",
"formula_reduced": "MgB2H13N3",
"formula_anonymous": "AB2C3D13",
"energy": -368.52068652,
"energy_per_atom": -4.848956401578948,
"energy_above_hull": null,
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"energy_uncorrected": -364.18868652,
"band_gap": 4.9993,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:34:46.194000Z",
"spacegroup": 14
},
{
"id": "mp-542888",
"created_at": "2022-09-04T14:40:03.999659Z",
"structure_string": "La6 Ag2 Sn2 S14\n1.0\n5.238379 -9.073139 0.000000\n5.238379 9.073139 0.000000\n0.000000 0.000000 6.071429\nLa Ag Sn S\n6 2 2 14\ndirect\n0.131854 0.358762 0.081890 La\n0.773093 0.131854 0.581890 La\n0.358762 0.226907 0.581890 La\n0.641238 0.773093 0.081890 La\n0.226907 0.868146 0.081890 La\n0.868146 0.641238 0.581890 La\n0.000000 0.000000 0.002541 Ag\n0.000000 0.000000 0.502541 Ag\n0.333333 0.666667 0.657494 Sn\n0.666667 0.333333 0.157494 Sn\n0.267661 0.166376 0.055156 S\n0.101285 0.267661 0.555156 S\n0.166376 0.898715 0.555156 S\n0.833624 0.101285 0.055156 S\n0.898715 0.732339 0.055156 S\n0.732339 0.833624 0.555156 S\n0.515862 0.093672 0.327816 S\n0.422190 0.515862 0.827816 S\n0.093672 0.577810 0.827816 S\n0.906328 0.422190 0.327816 S\n0.577810 0.484138 0.327816 S\n0.484138 0.906328 0.827816 S\n0.333333 0.666667 0.265680 S\n0.666667 0.333333 0.765680 S\n",
"nsites": 24,
"nelements": 4,
"elements": [
"La",
"Ag",
"Sn",
"S"
],
"chemical_system": "Ag-La-S-Sn",
"density": 4.9934203050112504,
"density_atomic": 0.041584917512338795,
"volume": 577.1323219020185,
"volume_molar": 14.481550331831608,
"formula_full": "La6 Ag2 Sn2 S14",
"formula_reduced": "La3AgSnS7",
"formula_anonymous": "ABC3D7",
"energy": -144.29001574,
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"band_gap": 1.9522999999999997,
"is_gap_direct": false,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:34:48.018000Z",
"spacegroup": 173
},
{
"id": "mp-772240",
"created_at": "2022-09-04T14:40:03.936933Z",
"structure_string": "Li4 Mn2 H8 S4 O20\n1.0\n13.073220 0.000000 0.000000\n0.000000 5.484638 0.000000\n0.000000 1.030224 5.406676\nLi Mn H S O\n4 2 8 4 20\ndirect\n0.113126 0.270165 0.403294 Li\n0.386874 0.770165 0.403294 Li\n0.613126 0.229835 0.596706 Li\n0.886874 0.729835 0.596706 Li\n0.500000 0.500000 0.000000 Mn\n0.000000 0.000000 0.000000 Mn\n0.293335 0.522039 0.108106 H\n0.206665 0.022039 0.108106 H\n0.343369 0.332287 0.328351 H\n0.156631 0.832287 0.328351 H\n0.843369 0.167713 0.671649 H\n0.656631 0.667713 0.671649 H\n0.793335 0.977961 0.891894 H\n0.706665 0.477961 0.891894 H\n0.883655 0.446601 0.241116 S\n0.616345 0.946601 0.241116 S\n0.383655 0.053399 0.758884 S\n0.116345 0.553399 0.758884 S\n0.330054 0.017414 0.997746 O\n0.169946 0.517414 0.997746 O\n0.549203 0.167634 0.255803 O\n0.356124 0.493307 0.212255 O\n0.950223 0.218748 0.272498 O\n0.950797 0.667634 0.255803 O\n0.143876 0.993307 0.212255 O\n0.549777 0.718748 0.272498 O\n0.813314 0.424086 0.457343 O\n0.313314 0.075914 0.542657 O\n0.686686 0.924086 0.457343 O\n0.186686 0.575914 0.542657 O\n0.450223 0.281252 0.727502 O\n0.856124 0.006693 0.787745 O\n0.049203 0.332366 0.744197 O\n0.049777 0.781252 0.727502 O\n0.643876 0.506693 0.787745 O\n0.450797 0.832366 0.744197 O\n0.830054 0.482586 0.002254 O\n0.669946 0.982586 0.002254 O\n",
"nsites": 38,
"nelements": 5,
"elements": [
"Li",
"Mn",
"H",
"S",
"O"
],
"chemical_system": "H-Li-Mn-O-S",
"density": 2.5441298791394966,
"density_atomic": 0.09802180912842214,
"volume": 387.6688293950456,
"volume_molar": 6.143674365477342,
"formula_full": "Li4 Mn2 H8 S4 O20",
"formula_reduced": "Li2MnH4(SO5)2",
"formula_anonymous": "AB2C2D4E10",
"energy": -239.93016009,
"energy_per_atom": -6.313951581315789,
"energy_above_hull": null,
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"energy_uncorrected": -222.85416009,
"band_gap": 4.0138,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:49.888000Z",
"spacegroup": 14
},
{
"id": "mp-983497",
"created_at": "2022-09-04T14:40:03.944677Z",
"structure_string": "Pa3 Zn1\n1.0\n4.508804 0.000000 0.000000\n0.000000 4.508804 0.000000\n0.000000 0.000000 4.508804\nPa Zn\n3 1\ndirect\n0.500000 0.000000 0.000000 Pa\n0.000000 0.500000 0.000000 Pa\n0.000000 0.000000 0.500000 Pa\n0.500000 0.500000 0.500000 Zn\n",
"nsites": 4,
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"elements": [
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"Zn"
],
"chemical_system": "Pa-Zn",
"density": 13.74137336417751,
"density_atomic": 0.043639113659201575,
"volume": 91.66089007301768,
"volume_molar": 13.79986955516498,
"formula_full": "Pa3 Zn1",
"formula_reduced": "Pa3Zn",
"formula_anonymous": "AB3",
"energy": -29.54188921,
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"energy_above_hull": null,
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"energy_uncorrected": -29.54188921,
"band_gap": 0.0,
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"total_magnetization": 0.2254993,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:44.315000Z",
"spacegroup": 221
},
{
"id": "mp-754559",
"created_at": "2022-09-04T14:40:03.947060Z",
"structure_string": "Li4 Fe3 O1 F11\n1.0\n5.871475 0.000000 0.000000\n-0.857506 5.901025 0.000000\n-1.073293 -1.231040 5.948545\nLi Fe O F\n4 3 1 11\ndirect\n0.123130 0.334303 0.583192 Li\n0.601995 0.132439 0.309802 Li\n0.859860 0.662996 0.401267 Li\n0.329091 0.602910 0.145855 Li\n0.687065 0.373755 0.866845 Fe\n0.994068 0.003599 0.007191 Fe\n0.409095 0.857146 0.658391 Fe\n0.679045 0.045533 0.873310 O\n0.079900 0.321527 0.953680 F\n0.398779 0.179628 0.593164 F\n0.437183 0.592641 0.816890 F\n0.946230 0.117623 0.306279 F\n0.809514 0.430769 0.605616 F\n0.193483 0.601490 0.421622 F\n0.081449 0.892505 0.708659 F\n0.582283 0.399238 0.157098 F\n0.600114 0.823090 0.428671 F\n0.882513 0.682501 0.045013 F\n0.305205 0.946305 0.117452 F\n",
"nsites": 19,
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"elements": [
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"Fe",
"O",
"F"
],
"chemical_system": "F-Fe-Li-O",
"density": 3.386127151731183,
"density_atomic": 0.09218668093447487,
"volume": 206.10352609944772,
"volume_molar": 6.532549712122147,
"formula_full": "Li4 Fe3 O1 F11",
"formula_reduced": "Li4Fe3OF11",
"formula_anonymous": "AB3C4D11",
"energy": -111.26187502,
"energy_per_atom": -5.855888158947368,
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"updated_at": "2021-11-28T01:34:47.602000Z",
"spacegroup": 1
},
{
"id": "mp-1018062",
"created_at": "2022-09-04T14:40:03.959428Z",
"structure_string": "Fe1 Sn1 Rh2\n1.0\n-2.081946 2.081946 3.539141\n2.081946 -2.081946 3.539141\n2.081946 2.081946 -3.539141\nFe Sn Rh\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Fe\n0.500000 0.500000 0.000000 Sn\n0.750000 0.250000 0.500000 Rh\n0.250000 0.750000 0.500000 Rh\n",
"nsites": 4,
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"elements": [
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"Rh"
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"density": 10.293285255229476,
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"volume": 61.36161458126175,
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"formula_full": "Fe1 Sn1 Rh2",
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"formula_anonymous": "ABC2",
"energy": -28.41230368,
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"updated_at": "2021-11-28T01:34:44.619000Z",
"spacegroup": 139
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{
"id": "mp-23861",
"created_at": "2022-09-04T14:40:03.962487Z",
"structure_string": "Ba2 H2 Cl2\n1.0\n4.435320 0.000000 0.000000\n0.000000 4.435320 0.000000\n0.000000 0.000000 7.314739\nBa H Cl\n2 2 2\ndirect\n0.000000 0.500000 0.792142 Ba\n0.500000 0.000000 0.207858 Ba\n0.500000 0.500000 0.000000 H\n0.000000 0.000000 0.000000 H\n0.500000 0.000000 0.653016 Cl\n0.000000 0.500000 0.346984 Cl\n",
"nsites": 6,
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"elements": [
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"Cl"
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"density": 4.010975195912121,
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"formula_full": "Ba2 H2 Cl2",
"formula_reduced": "BaHCl",
"formula_anonymous": "ABC",
"energy": -25.332217869999997,
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"updated_at": "2021-11-28T01:34:49.199000Z",
"spacegroup": 129
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{
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