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{
"id": "mp-754684",
"created_at": "2022-09-04T14:42:18.025124Z",
"structure_string": "Ba8 Ir2 O12\n1.0\n5.212804 -5.193179 0.000000\n5.212804 5.193179 0.000000\n0.039175 0.000000 7.358050\nBa Ir O\n8 2 12\ndirect\n0.750000 0.120092 0.379908 Ba\n0.620092 0.250000 0.879908 Ba\n0.879908 0.620092 0.250000 Ba\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Ba\n0.120092 0.379908 0.750000 Ba\n0.379908 0.750000 0.120092 Ba\n0.250000 0.879908 0.620092 Ba\n0.000000 0.000000 0.000000 Ir\n0.500000 0.500000 0.500000 Ir\n0.930289 0.059454 0.729433 O\n0.940546 0.270567 0.069711 O\n0.770567 0.440546 0.569711 O\n0.430289 0.229433 0.559454 O\n0.270567 0.069711 0.940546 O\n0.559454 0.430289 0.229433 O\n0.440546 0.569711 0.770567 O\n0.569711 0.770567 0.440546 O\n0.729433 0.930289 0.059454 O\n0.229433 0.559454 0.430289 O\n0.059454 0.729433 0.930289 O\n0.069711 0.940546 0.270567 O\n",
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"spacegroup": 167
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{
"id": "mp-754685",
"created_at": "2022-09-04T14:39:26.092603Z",
"structure_string": "Li4 Cr1 Fe1 W2 O12\n1.0\n5.104899 0.000000 0.000000\n0.003856 5.407822 0.000000\n0.007090 0.536109 7.487872\nLi Cr Fe W O\n4 1 1 2 12\ndirect\n0.997147 0.437231 0.706062 Li\n0.492593 0.915108 0.214630 Li\n0.000666 0.454643 0.227783 Li\n0.512649 0.925530 0.708819 Li\n0.004970 0.980267 0.981211 Cr\n0.502116 0.496744 0.501746 Fe\n0.989809 0.003451 0.477754 W\n0.504743 0.479793 0.002297 W\n0.706824 0.198113 0.574686 O\n0.875873 0.014812 0.244933 O\n0.697900 0.819593 0.948518 O\n0.810054 0.713832 0.573025 O\n0.192679 0.708406 0.066649 O\n0.614860 0.524497 0.244551 O\n0.377459 0.525593 0.765273 O\n0.812350 0.311542 0.945976 O\n0.177707 0.314923 0.456610 O\n0.303108 0.196879 0.068517 O\n0.118920 0.007672 0.768788 O\n0.307573 0.828971 0.450975 O\n",
"nsites": 20,
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"elements": [
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"density": 5.585210792487116,
"density_atomic": 0.09675246567811827,
"volume": 206.71307816109993,
"volume_molar": 6.22427626809513,
"formula_full": "Li4 Cr1 Fe1 W2 O12",
"formula_reduced": "Li4CrFe(WO6)2",
"formula_anonymous": "ABC2D4E12",
"energy": -153.25058492,
"energy_per_atom": -7.662529246,
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"updated_at": "2021-11-28T01:34:37.187000Z",
"spacegroup": 1
},
{
"id": "mp-754687",
"created_at": "2022-09-04T14:43:14.035054Z",
"structure_string": "Li4 Mn3 Co2 Sb3 O16\n1.0\n3.048397 5.376703 0.000000\n-3.048397 5.376703 0.000000\n0.000000 0.136752 9.813941\nLi Mn Co Sb O\n4 3 2 3 16\ndirect\n0.662993 0.662993 0.124254 Li\n0.987259 0.987259 0.007285 Li\n0.995258 0.995258 0.493856 Li\n0.326567 0.326567 0.603275 Li\n0.831632 0.831632 0.783039 Mn\n0.169189 0.663291 0.284926 Mn\n0.663291 0.169189 0.284926 Mn\n0.673027 0.673027 0.488470 Co\n0.343111 0.343111 0.018627 Co\n0.337956 0.831125 0.784789 Sb\n0.831125 0.337956 0.784789 Sb\n0.171914 0.171914 0.284937 Sb\n0.320619 0.849088 0.398308 O\n0.514001 0.514001 0.667839 O\n0.653009 0.653009 0.903344 O\n0.012303 0.012303 0.677518 O\n0.010708 0.010708 0.185278 O\n0.849088 0.320619 0.398308 O\n0.511519 0.963419 0.670273 O\n0.963419 0.511519 0.670273 O\n0.154238 0.154238 0.898305 O\n0.846505 0.846505 0.388662 O\n0.035134 0.481036 0.163257 O\n0.481036 0.035134 0.163257 O\n0.325327 0.325327 0.400774 O\n0.164083 0.687197 0.893678 O\n0.478277 0.478277 0.176293 O\n0.687197 0.164083 0.893678 O\n",
"nsites": 28,
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"elements": [
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"Co",
"Sb",
"O"
],
"chemical_system": "Co-Li-Mn-O-Sb",
"density": 4.809181175698775,
"density_atomic": 0.08703561851082794,
"volume": 321.7073708336613,
"volume_molar": 6.919168109606524,
"formula_full": "Li4 Mn3 Co2 Sb3 O16",
"formula_reduced": "Li4Mn3Co2Sb3O16",
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"updated_at": "2021-11-28T01:36:19.447000Z",
"spacegroup": 8
},
{
"id": "mp-754688",
"created_at": "2022-09-04T14:44:09.685306Z",
"structure_string": "Li4 Co3 O1 F11\n1.0\n5.749596 0.000000 0.000000\n-0.784296 5.854871 0.000000\n-1.176703 -1.315559 6.049738\nLi Co O F\n4 3 1 11\ndirect\n0.124069 0.337770 0.567872 Li\n0.599306 0.152014 0.324121 Li\n0.851589 0.644128 0.398340 Li\n0.321240 0.603627 0.147543 Li\n0.690335 0.379632 0.866052 Co\n0.001412 0.006780 0.009706 Co\n0.411734 0.857388 0.657853 Co\n0.681001 0.059295 0.869543 O\n0.085670 0.323053 0.966618 F\n0.388847 0.173171 0.588454 F\n0.432252 0.590074 0.807083 F\n0.932719 0.103386 0.289464 F\n0.806447 0.410614 0.599062 F\n0.183499 0.602860 0.415398 F\n0.092900 0.889917 0.725020 F\n0.591431 0.414101 0.159776 F\n0.603909 0.821803 0.450625 F\n0.886291 0.681972 0.030127 F\n0.315349 0.948416 0.127341 F\n",
"nsites": 19,
"nelements": 4,
"elements": [
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"Co",
"O",
"F"
],
"chemical_system": "Co-F-Li-O",
"density": 3.5024098305708784,
"density_atomic": 0.09329586029135274,
"volume": 203.65319469336671,
"volume_molar": 6.454885287721787,
"formula_full": "Li4 Co3 O1 F11",
"formula_reduced": "Li4Co3OF11",
"formula_anonymous": "AB3C4D11",
"energy": -102.03341077,
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"updated_at": "2021-11-28T01:36:33.246000Z",
"spacegroup": 1
},
{
"id": "mp-754689",
"created_at": "2022-09-04T14:47:20.539515Z",
"structure_string": "Gd1 Al2 Ge2\n1.0\n2.138709 -3.704353 0.000000\n2.138709 3.704353 0.000000\n0.000000 0.000000 6.673976\nGd Al Ge\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Gd\n0.666667 0.333333 0.356515 Al\n0.333333 0.666667 0.643485 Al\n0.666667 0.333333 0.739950 Ge\n0.333333 0.666667 0.260050 Ge\n",
"nsites": 5,
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"elements": [
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"Al",
"Ge"
],
"chemical_system": "Al-Gd-Ge",
"density": 5.597853126780632,
"density_atomic": 0.047281506501760634,
"volume": 105.74959154090857,
"volume_molar": 12.736778511437135,
"formula_full": "Gd1 Al2 Ge2",
"formula_reduced": "Gd(AlGe)2",
"formula_anonymous": "AB2C2",
"energy": -32.9905038,
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"updated_at": "2021-11-28T01:38:05.726000Z",
"spacegroup": 164
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{
"id": "mp-754690",
"created_at": "2022-09-04T14:41:07.952191Z",
"structure_string": "Mn6 O5 F7\n1.0\n4.773308 0.000000 0.000000\n0.106644 5.683999 0.000000\n0.056396 0.506041 7.903665\nMn O F\n6 5 7\ndirect\n0.453600 0.510187 0.991429 Mn\n0.543725 0.163205 0.343974 Mn\n0.519282 0.819054 0.657142 Mn\n0.992681 0.672760 0.329009 Mn\n0.996576 0.345046 0.663650 Mn\n0.994402 0.993017 0.017724 Mn\n0.810210 0.614769 0.547634 O\n0.806971 0.964913 0.240083 O\n0.695287 0.118543 0.570842 O\n0.303333 0.545481 0.757050 O\n0.174117 0.709327 0.105928 O\n0.802384 0.289952 0.916895 F\n0.695929 0.800972 0.893902 F\n0.684390 0.473348 0.215418 F\n0.298040 0.871473 0.439641 F\n0.320427 0.191560 0.116140 F\n0.214685 0.370487 0.414596 F\n0.193962 0.045904 0.778945 F\n",
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"density": 4.201827226493771,
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"volume": 214.43811226616552,
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"formula_full": "Mn6 O5 F7",
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"energy": -136.64822041,
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"updated_at": "2021-11-28T01:35:17.273000Z",
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{
"id": "mp-754691",
"created_at": "2022-09-04T14:41:16.414053Z",
"structure_string": "V6 O7 F5\n1.0\n4.662841 0.000000 0.000000\n0.149102 5.613558 0.000000\n0.178762 0.509852 7.782089\nV O F\n6 7 5\ndirect\n0.515677 0.834018 0.651402 V\n0.512664 0.484710 0.004935 V\n0.492482 0.167135 0.341636 V\n0.020177 0.340712 0.684142 V\n0.983182 0.658516 0.315157 V\n0.983674 0.010806 0.004833 V\n0.793847 0.702197 0.088151 O\n0.695835 0.206435 0.107316 O\n0.689463 0.535660 0.768559 O\n0.705568 0.867077 0.427916 O\n0.296857 0.128254 0.571230 O\n0.306886 0.463039 0.232043 O\n0.205810 0.299948 0.908509 O\n0.803543 0.365596 0.442881 F\n0.799979 0.038600 0.769486 F\n0.297093 0.801383 0.894653 F\n0.200281 0.960911 0.229673 F\n0.196979 0.635005 0.557478 F\n",
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"elements": [
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"spacegroup": 1
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{
"id": "mp-754692",
"created_at": "2022-09-04T14:43:00.347341Z",
"structure_string": "Bi4 B2 O10\n1.0\n2.742837 -6.930263 0.000000\n2.742837 6.930263 0.000000\n0.000000 0.000000 5.589836\nBi B O\n4 2 10\ndirect\n0.612540 0.928475 0.765469 Bi\n0.071525 0.387460 0.265469 Bi\n0.387460 0.071525 0.265469 Bi\n0.928475 0.612540 0.765469 Bi\n0.695207 0.695207 0.340450 B\n0.304793 0.304793 0.840450 B\n0.096536 0.271358 0.856052 O\n0.728642 0.903464 0.356052 O\n0.742356 0.259971 0.534991 O\n0.740029 0.257644 0.034991 O\n0.259971 0.742356 0.534991 O\n0.257644 0.740029 0.034991 O\n0.903464 0.728642 0.356052 O\n0.271358 0.096536 0.856052 O\n0.557831 0.557831 0.821265 O\n0.442169 0.442169 0.321265 O\n",
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"density": 7.950982291437373,
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"volume": 212.50970944232205,
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"formula_full": "Bi4 B2 O10",
"formula_reduced": "Bi2BO5",
"formula_anonymous": "AB2C5",
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{
"id": "mp-754693",
"created_at": "2022-09-04T14:45:38.611687Z",
"structure_string": "Lu2 Bi6 O12\n1.0\n4.787703 -5.060992 0.000000\n4.787703 5.060992 0.000000\n-0.562180 0.000000 6.944040\nLu Bi O\n2 6 12\ndirect\n0.000000 0.000000 0.000000 Lu\n0.500000 0.500000 0.500000 Lu\n0.554107 0.071493 0.250637 Bi\n0.071493 0.250637 0.554107 Bi\n0.749363 0.445893 0.928507 Bi\n0.250637 0.554107 0.071493 Bi\n0.928507 0.749363 0.445893 Bi\n0.445893 0.928507 0.749363 Bi\n0.695581 0.066566 0.928397 O\n0.933434 0.071603 0.304419 O\n0.402493 0.193954 0.528483 O\n0.071603 0.304419 0.933434 O\n0.528483 0.402493 0.193954 O\n0.806046 0.471517 0.597507 O\n0.193954 0.528483 0.402493 O\n0.471517 0.597507 0.806046 O\n0.928397 0.695581 0.066566 O\n0.597507 0.806046 0.471517 O\n0.066566 0.928397 0.695581 O\n0.304419 0.933434 0.071603 O\n",
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"formula_full": "Lu2 Bi6 O12",
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{
"id": "mp-754694",
"created_at": "2022-09-04T14:43:06.263050Z",
"structure_string": "Na4 W1 O4\n1.0\n-3.641040 3.641040 2.451809\n3.641040 -3.641040 2.451809\n3.641040 3.641040 -2.451809\nNa W O\n4 1 4\ndirect\n0.802366 0.406952 0.209318 Na\n0.406952 0.197634 0.604586 Na\n0.593048 0.802366 0.395414 Na\n0.197634 0.593048 0.790682 Na\n0.000000 0.000000 0.000000 W\n0.252340 0.918864 0.171204 O\n0.918864 0.747660 0.666524 O\n0.081136 0.252340 0.333476 O\n0.747660 0.081136 0.828796 O\n",
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{
"id": "mp-754695",
"created_at": "2022-09-04T14:43:57.426040Z",
"structure_string": "Li2 Ti1 Cr3 O8\n1.0\n-3.520040 -4.113762 -2.547197\n5.225737 1.563287 -2.463091\n5.239437 -1.473410 2.529803\nLi Ti Cr O\n2 1 3 8\ndirect\n0.000000 0.000014 0.499988 Li\n0.500018 0.500042 0.499984 Li\n0.000012 0.000001 0.000005 Ti\n0.499970 0.500008 0.000108 Cr\n0.500003 0.999799 0.499995 Cr\n0.999912 0.500033 0.499970 Cr\n0.735966 0.265525 0.272449 O\n0.262422 0.235492 0.241782 O\n0.764167 0.738310 0.241849 O\n0.762326 0.237819 0.730989 O\n0.237716 0.762225 0.269018 O\n0.235858 0.261701 0.758163 O\n0.737606 0.764559 0.758217 O\n0.264027 0.734473 0.727482 O\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Li",
"Ti",
"Cr",
"O"
],
"chemical_system": "Cr-Li-O-Ti",
"density": 3.910702481878156,
"density_atomic": 0.09536598715563728,
"volume": 146.8028635529353,
"volume_molar": 6.314767916334644,
"formula_full": "Li2 Ti1 Cr3 O8",
"formula_reduced": "Li2TiCr3O8",
"formula_anonymous": "AB2C3D8",
"energy": -115.07075743,
"energy_per_atom": -8.21933981642857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -103.57775743,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0000004,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:12.486000Z",
"spacegroup": 12
},
{
"id": "mp-754696",
"created_at": "2022-09-04T14:40:36.064791Z",
"structure_string": "Pr1 Ti1 O3\n1.0\n3.943236 0.000000 0.000000\n0.000000 3.943236 0.000000\n0.000000 0.000000 3.943236\nPr Ti O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Pr\n0.500000 0.500000 0.500000 Ti\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.000000 O\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Pr",
"Ti",
"O"
],
"chemical_system": "O-Pr-Ti",
"density": 6.412430763114484,
"density_atomic": 0.08154769578221216,
"volume": 61.31381091813314,
"volume_molar": 7.384807997620452,
"formula_full": "Pr1 Ti1 O3",
"formula_reduced": "PrTiO3",
"formula_anonymous": "ABC3",
"energy": -44.94246743,
"energy_per_atom": -8.988493486,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -42.88146743,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001911,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:07.569000Z",
"spacegroup": 221
}
]
}