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{
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"results": [
{
"id": "mp-1177833",
"created_at": "2022-09-04T14:39:10.719827Z",
"structure_string": "Li8 V12 Bi4 O32\n1.0\n6.207264 6.187858 0.000000\n-6.207264 6.187858 0.000000\n0.000000 0.003223 8.738472\nLi V Bi O\n8 12 4 32\ndirect\n0.000122 0.247355 0.622568 Li\n0.752645 0.999878 0.377432 Li\n0.747848 0.499358 0.880737 Li\n0.500642 0.252152 0.119263 Li\n0.495741 0.755354 0.627688 Li\n0.251607 0.996270 0.872146 Li\n0.244646 0.504259 0.372312 Li\n0.003730 0.748393 0.127854 Li\n0.893916 0.106084 0.000000 V\n0.876525 0.858348 0.768559 V\n0.859138 0.623600 0.517387 V\n0.641398 0.876523 0.013772 V\n0.625774 0.639801 0.268150 V\n0.603351 0.396649 0.500000 V\n0.390088 0.891659 0.251353 V\n0.376400 0.140862 0.482613 V\n0.360199 0.374226 0.731850 V\n0.141652 0.123475 0.231441 V\n0.123477 0.358602 0.986228 V\n0.108341 0.609912 0.748647 V\n0.876070 0.367940 0.250303 Bi\n0.632060 0.123930 0.749697 Bi\n0.374359 0.625641 0.000000 Bi\n0.123040 0.876960 0.500000 Bi\n0.912252 0.114028 0.240746 O\n0.899275 0.339447 0.983921 O\n0.876574 0.627143 0.738954 O\n0.885972 0.087748 0.759254 O\n0.861783 0.853618 0.538876 O\n0.869482 0.877503 0.998496 O\n0.852811 0.643319 0.297136 O\n0.836768 0.398328 0.514995 O\n0.660553 0.100725 0.016079 O\n0.635481 0.861837 0.798047 O\n0.629110 0.625081 0.496542 O\n0.638756 0.645311 0.038342 O\n0.609780 0.426743 0.259023 O\n0.622527 0.863722 0.243440 O\n0.601672 0.163232 0.485005 O\n0.573257 0.390220 0.740977 O\n0.414332 0.887072 0.016353 O\n0.396097 0.664169 0.262279 O\n0.374919 0.370890 0.503458 O\n0.385839 0.916232 0.488691 O\n0.356681 0.147189 0.702864 O\n0.372857 0.123426 0.261046 O\n0.354689 0.361244 0.961658 O\n0.335831 0.603903 0.737721 O\n0.164984 0.888756 0.239502 O\n0.146382 0.138217 0.461124 O\n0.136278 0.377473 0.756560 O\n0.138163 0.364519 0.201953 O\n0.112928 0.585668 0.983647 O\n0.122497 0.130518 0.001504 O\n0.111244 0.835016 0.760498 O\n0.083768 0.614161 0.511309 O\n",
"nsites": 56,
"nelements": 4,
"elements": [
"Li",
"V",
"Bi",
"O"
],
"chemical_system": "Bi-Li-O-V",
"density": 4.983787949119169,
"density_atomic": 0.08342226491896955,
"volume": 671.283620198929,
"volume_molar": 7.218865090572017,
"formula_full": "Li8 V12 Bi4 O32",
"formula_reduced": "Li2V3BiO8",
"formula_anonymous": "AB2C3D8",
"energy": -426.30015676,
"energy_per_atom": -7.612502799285714,
"energy_above_hull": null,
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"energy_uncorrected": -383.91615676,
"band_gap": 0.4689999999999998,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:28.015000Z",
"spacegroup": 5
},
{
"id": "mp-35200",
"created_at": "2022-09-04T14:39:10.724348Z",
"structure_string": "Al2 O6\n1.0\n4.647428 -2.579027 0.000000\n4.647428 2.579027 0.000000\n3.216232 0.000000 4.231527\nAl O\n2 6\ndirect\n0.000000 0.000000 0.000000 Al\n0.500000 0.500000 0.500000 Al\n0.778249 0.250000 0.721751 O\n0.250000 0.721751 0.778249 O\n0.721751 0.778249 0.250000 O\n0.221751 0.750000 0.278249 O\n0.278249 0.221751 0.750000 O\n0.750000 0.278249 0.221751 O\n",
"nsites": 8,
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"elements": [
"Al",
"O"
],
"chemical_system": "Al-O",
"density": 2.4548634744323863,
"density_atomic": 0.07886681746699697,
"volume": 101.4368305573852,
"volume_molar": 7.635835898310537,
"formula_full": "Al2 O6",
"formula_reduced": "AlO3",
"formula_anonymous": "AB3",
"energy": -49.87640345,
"energy_per_atom": -6.23455043125,
"energy_above_hull": null,
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"energy_uncorrected": -45.75440345,
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"updated_at": "2021-11-28T01:34:31.087000Z",
"spacegroup": 167
},
{
"id": "mp-1068775",
"created_at": "2022-09-04T14:39:10.728290Z",
"structure_string": "Nd1 Si3 Os1\n1.0\n-2.129056 2.129056 4.980152\n2.129056 -2.129056 4.980152\n2.129056 2.129056 -4.980152\nNd Si Os\n1 3 1\ndirect\n0.999078 0.999078 0.000000 Nd\n0.418081 0.418081 0.000000 Si\n0.260980 0.760980 0.500000 Si\n0.760980 0.260980 0.500000 Si\n0.654881 0.654881 0.000000 Os\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Nd",
"Si",
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],
"chemical_system": "Nd-Os-Si",
"density": 7.700250611960903,
"density_atomic": 0.05537238698647199,
"volume": 90.2977146573354,
"volume_molar": 10.875710959455779,
"formula_full": "Nd1 Si3 Os1",
"formula_reduced": "NdSi3Os",
"formula_anonymous": "ABC3",
"energy": -35.17428408,
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"updated_at": "2021-11-28T01:34:36.568000Z",
"spacegroup": 107
},
{
"id": "mp-1043870",
"created_at": "2022-09-04T14:39:10.731459Z",
"structure_string": "La2 Mg2 Fe2 Ni2 O12\n1.0\n5.463001 0.000175 -0.000121\n0.000170 5.315619 0.014047\n-0.000171 0.021713 7.604697\nLa Mg Fe Ni O\n2 2 2 2 12\ndirect\n0.034928 0.992544 0.249150 La\n0.465101 0.492640 0.749144 La\n0.558252 0.528482 0.247873 Mg\n0.941703 0.028550 0.747841 Mg\n0.502570 0.000402 0.001945 Fe\n0.997442 0.500341 0.501953 Fe\n0.497027 0.001343 0.497575 Ni\n0.002975 0.501375 0.997576 Ni\n0.020863 0.630711 0.742286 O\n0.206642 0.184037 0.941162 O\n0.193245 0.200551 0.556955 O\n0.306716 0.700475 0.056940 O\n0.293337 0.683953 0.441162 O\n0.479142 0.130668 0.242319 O\n0.549101 0.926570 0.755896 O\n0.739243 0.272715 0.558231 O\n0.732469 0.262802 0.948885 O\n0.767654 0.762772 0.448915 O\n0.760721 0.772621 0.058257 O\n0.950870 0.426450 0.255931 O\n",
"nsites": 20,
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"elements": [
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"Mg",
"Fe",
"Ni",
"O"
],
"chemical_system": "Fe-La-Mg-Ni-O",
"density": 5.6207081533965635,
"density_atomic": 0.09056621822218959,
"volume": 220.83289324208317,
"volume_molar": 6.649433837709387,
"formula_full": "La2 Mg2 Fe2 Ni2 O12",
"formula_reduced": "LaMgFeNiO6",
"formula_anonymous": "ABCDE6",
"energy": -144.82454546,
"energy_per_atom": -7.241227273,
"energy_above_hull": null,
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"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 10.0068856,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:28.187000Z",
"spacegroup": 7
},
{
"id": "mp-1184317",
"created_at": "2022-09-04T14:39:10.739878Z",
"structure_string": "Gd2 Mg2 O5\n1.0\n3.899529 0.000000 0.000000\n0.000000 3.899529 0.000000\n0.000000 0.000000 7.303567\nGd Mg O\n2 2 5\ndirect\n0.000000 0.000000 0.000000 Gd\n0.000000 0.000000 0.500000 Gd\n0.500000 0.500000 0.239884 Mg\n0.500000 0.500000 0.760116 Mg\n0.500000 0.000000 0.201164 O\n0.500000 0.000000 0.798836 O\n0.000000 0.500000 0.201164 O\n0.000000 0.500000 0.798836 O\n0.500000 0.500000 0.500000 O\n",
"nsites": 9,
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"elements": [
"Gd",
"Mg",
"O"
],
"chemical_system": "Gd-Mg-O",
"density": 6.625190672832506,
"density_atomic": 0.08103696788062897,
"volume": 111.06042384578599,
"volume_molar": 7.431350058495375,
"formula_full": "Gd2 Mg2 O5",
"formula_reduced": "Gd2Mg2O5",
"formula_anonymous": "A2B2C5",
"energy": -84.79487935,
"energy_per_atom": -9.42165326111111,
"energy_above_hull": null,
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"energy_uncorrected": -81.35987935,
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"updated_at": "2021-11-28T01:34:32.002000Z",
"spacegroup": 123
},
{
"id": "mp-1175318",
"created_at": "2022-09-04T14:39:10.740435Z",
"structure_string": "Li14 Mn10 O24\n1.0\n5.918320 0.088081 -0.520530\n1.102158 7.465290 1.506484\n0.276815 -0.069060 9.958587\nLi Mn O\n14 10 24\ndirect\n0.333264 0.666684 0.000006 Li\n0.833395 0.666658 0.000000 Li\n0.460071 0.166354 0.253961 Li\n0.960126 0.166363 0.253951 Li\n0.206548 0.166968 0.746052 Li\n0.706591 0.166984 0.746037 Li\n0.114570 0.517039 0.240940 Li\n0.614607 0.516941 0.240965 Li\n0.052098 0.816303 0.759059 Li\n0.552057 0.816384 0.759037 Li\n0.367281 0.507138 0.757230 Li\n0.867295 0.507125 0.757221 Li\n0.299354 0.826208 0.242774 Li\n0.799402 0.826192 0.242770 Li\n0.583449 0.666732 0.499988 Mn\n0.997402 0.990126 0.003708 Mn\n0.169266 0.343220 0.996305 Mn\n0.250937 0.999270 0.502253 Mn\n0.915707 0.334022 0.497784 Mn\n0.083235 0.666696 0.499911 Mn\n0.497456 0.990017 0.003728 Mn\n0.669202 0.343319 0.996279 Mn\n0.750954 0.999049 0.502055 Mn\n0.415678 0.334228 0.497968 Mn\n0.237326 0.082553 0.104880 O\n0.737292 0.082575 0.104855 O\n0.429370 0.250759 0.895152 O\n0.929333 0.250789 0.895123 O\n0.457367 0.094111 0.619180 O\n0.957331 0.094117 0.619117 O\n0.209322 0.239197 0.380877 O\n0.709316 0.239192 0.380830 O\n0.419756 0.398901 0.108221 O\n0.919747 0.398904 0.108241 O\n0.246917 0.934438 0.891767 O\n0.746900 0.934437 0.891778 O\n0.124378 0.425115 0.614897 O\n0.624434 0.425154 0.614911 O\n0.042295 0.908209 0.385099 O\n0.542244 0.908202 0.385063 O\n0.051997 0.771014 0.117207 O\n0.552007 0.770941 0.117224 O\n0.114662 0.562310 0.882806 O\n0.614665 0.562398 0.882783 O\n0.291584 0.758208 0.620324 O\n0.791606 0.758200 0.620307 O\n0.375107 0.575129 0.379709 O\n0.875096 0.575128 0.379668 O\n",
"nsites": 48,
"nelements": 3,
"elements": [
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"Mn",
"O"
],
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"density": 3.882229670516823,
"density_atomic": 0.10889513806240195,
"volume": 440.7910293707859,
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"formula_full": "Li14 Mn10 O24",
"formula_reduced": "Li7Mn5O12",
"formula_anonymous": "A5B7C12",
"energy": -339.21527232,
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"updated_at": "2021-11-28T01:34:36.885000Z",
"spacegroup": 2
},
{
"id": "mp-569373",
"created_at": "2022-09-04T14:39:10.742830Z",
"structure_string": "Li16 Zn4 Ge6\n1.0\n8.397848 -3.782528 0.000000\n8.397848 3.782528 0.000000\n6.694135 0.000000 6.326130\nLi Zn Ge\n16 4 6\ndirect\n0.060440 0.060440 0.060440 Li\n0.296833 0.593922 0.956031 Li\n0.560440 0.560440 0.560440 Li\n0.205339 0.907463 0.559246 Li\n0.593922 0.956031 0.296833 Li\n0.059246 0.407463 0.705339 Li\n0.907463 0.559246 0.205339 Li\n0.796833 0.456031 0.093922 Li\n0.956031 0.296833 0.593922 Li\n0.559246 0.205339 0.907463 Li\n0.456031 0.093922 0.796833 Li\n0.705339 0.059246 0.407463 Li\n0.093922 0.796833 0.456031 Li\n0.458225 0.458225 0.458225 Li\n0.958225 0.958225 0.958225 Li\n0.407463 0.705339 0.059246 Li\n0.674783 0.674783 0.674783 Zn\n0.335808 0.335808 0.335808 Zn\n0.835808 0.835808 0.835808 Zn\n0.174783 0.174783 0.174783 Zn\n0.179777 0.502055 0.828450 Ge\n0.679777 0.328450 0.002055 Ge\n0.828450 0.179777 0.502055 Ge\n0.328450 0.002055 0.679777 Ge\n0.002055 0.679777 0.328450 Ge\n0.502055 0.828450 0.179777 Ge\n",
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],
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"volume": 401.900243391913,
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"formula_full": "Li16 Zn4 Ge6",
"formula_reduced": "Li8Zn2Ge3",
"formula_anonymous": "A2B3C8",
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"updated_at": "2021-11-28T01:34:45.002000Z",
"spacegroup": 161
},
{
"id": "mp-1219053",
"created_at": "2022-09-04T14:39:18.873080Z",
"structure_string": "Sm1 Eu1 S2\n1.0\n4.085963 0.000000 0.000000\n0.000000 4.085963 0.000000\n0.000000 0.000000 5.767219\nSm Eu S\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Sm\n0.000000 0.000000 0.000000 Eu\n0.000000 0.000000 0.500000 S\n0.500000 0.500000 0.000000 S\n",
"nsites": 4,
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],
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"density": 6.319944457425492,
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"volume": 96.28426123221358,
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"formula_full": "Sm1 Eu1 S2",
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"formula_anonymous": "ABC2",
"energy": -32.60178803,
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"spacegroup": 123
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{
"id": "mp-1234791",
"created_at": "2022-09-04T14:39:10.722580Z",
"structure_string": "Sr2 Pr2 Mg1 Fe2 Ru2 O12\n1.0\n-0.001533 -5.680657 0.119308\n-5.468840 -0.001478 0.165393\n0.225757 0.181016 -9.194625\nSr Pr Mg Fe Ru O\n2 2 1 2 2 12\ndirect\n0.533311 0.511622 0.713720 Sr\n0.951374 0.046385 0.246105 Sr\n0.031084 0.953562 0.745183 Pr\n0.420937 0.534277 0.336332 Pr\n0.553051 0.549230 0.031023 Mg\n0.042840 0.469552 0.960905 Fe\n0.491498 0.020555 0.525048 Fe\n0.979628 0.494042 0.508343 Ru\n0.516626 0.015285 0.981244 Ru\n0.977045 0.384748 0.717857 O\n0.451189 0.099319 0.780287 O\n0.998251 0.588599 0.307597 O\n0.539658 0.845395 0.174231 O\n0.214483 0.216606 0.457602 O\n0.776458 0.268024 0.028360 O\n0.764221 0.758096 0.911866 O\n0.259514 0.728803 0.559757 O\n0.755389 0.781114 0.556771 O\n0.283770 0.720220 0.915015 O\n0.310365 0.298650 0.088397 O\n0.696927 0.275440 0.446029 O\n",
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"elements": [
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],
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"formula_full": "Sr2 Pr2 Mg1 Fe2 Ru2 O12",
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{
"id": "mp-714960",
"created_at": "2022-09-04T14:39:10.731175Z",
"structure_string": "V4 O8\n1.0\n-0.071060 0.098145 5.888648\n5.136683 0.099431 2.882900\n-3.400733 4.804309 0.120916\nV O\n4 8\ndirect\n0.500283 0.500050 0.000069 V\n0.499682 0.500237 0.500247 V\n0.000002 0.999740 0.499978 V\n0.499987 0.999948 0.499771 V\n0.267314 0.529884 0.261192 O\n0.261859 0.971241 0.268631 O\n0.267957 0.970387 0.702761 O\n0.702626 0.528667 0.267585 O\n0.297354 0.471465 0.732500 O\n0.731914 0.029687 0.297214 O\n0.738250 0.028625 0.731247 O\n0.732772 0.470069 0.738806 O\n",
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"formula_full": "V4 O8",
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},
{
"id": "mp-1176139",
"created_at": "2022-09-04T14:39:10.811952Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n5.109123 0.000000 0.000000\n-0.095227 5.908349 0.000000\n-1.814811 -2.552276 9.546972\nLi Mn Co O\n9 2 5 16\ndirect\n0.498526 0.750563 0.000869 Li\n0.261094 0.374556 0.743732 Li\n0.508559 0.244806 0.995742 Li\n0.241150 0.867550 0.745813 Li\n0.751322 0.127859 0.254019 Li\n0.743739 0.635275 0.257442 Li\n0.997198 0.498331 0.498576 Li\n0.997195 0.006145 0.502631 Li\n0.746626 0.627058 0.749108 Li\n0.002047 0.992672 0.996710 Mn\n0.000379 0.492963 0.994666 Mn\n0.503760 0.261308 0.505272 Co\n0.246673 0.876190 0.250051 Co\n0.752842 0.120999 0.749926 Co\n0.498000 0.751051 0.509126 Co\n0.255440 0.376656 0.252018 Co\n0.349765 0.053369 0.127859 O\n0.116215 0.702806 0.891881 O\n0.358189 0.541864 0.122313 O\n0.105163 0.160266 0.870589 O\n0.617505 0.448905 0.381253 O\n0.587096 0.936170 0.374254 O\n0.849965 0.848474 0.633399 O\n0.847291 0.294894 0.628434 O\n0.657166 0.408547 0.867638 O\n0.403633 0.067186 0.631707 O\n0.658922 0.951277 0.875086 O\n0.370443 0.567740 0.614876 O\n0.895406 0.827273 0.125386 O\n0.898744 0.290190 0.110188 O\n0.142954 0.204410 0.376193 O\n0.136992 0.692650 0.363243 O\n",
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"nelements": 4,
"elements": [
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"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.165912337547188,
"density_atomic": 0.11103805107426531,
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"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
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"updated_at": "2021-11-28T01:34:37.147000Z",
"spacegroup": 1
},
{
"id": "mp-677611",
"created_at": "2022-09-04T14:39:05.822181Z",
"structure_string": "Tl2 Ag2 As4 Pb2 S10\n1.0\n8.099882 0.000000 0.000000\n3.404295 7.482222 0.000000\n2.315271 3.268421 8.372890\nTl Ag As Pb S\n2 2 4 2 10\ndirect\n0.695872 0.853830 0.864232 Tl\n0.304128 0.146170 0.135768 Tl\n0.890253 0.244012 0.912744 Ag\n0.109747 0.755988 0.087256 Ag\n0.889317 0.954551 0.372885 As\n0.550715 0.383363 0.191519 As\n0.449285 0.616637 0.808481 As\n0.110683 0.045449 0.627115 As\n0.751363 0.540540 0.407252 Pb\n0.248637 0.459460 0.592748 Pb\n0.816601 0.434703 0.091709 S\n0.869125 0.691581 0.589478 S\n0.787801 0.919720 0.183233 S\n0.631895 0.177874 0.450979 S\n0.378147 0.651115 0.247384 S\n0.621853 0.348885 0.752616 S\n0.368105 0.822126 0.549021 S\n0.212199 0.080280 0.816767 S\n0.130875 0.308419 0.410522 S\n0.183399 0.565297 0.908291 S\n",
"nsites": 20,
"nelements": 5,
"elements": [
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"Ag",
"As",
"Pb",
"S"
],
"chemical_system": "Ag-As-Pb-S-Tl",
"density": 5.429670583627168,
"density_atomic": 0.03941352953206628,
"volume": 507.4399638258301,
"volume_molar": 15.279374447042283,
"formula_full": "Tl2 Ag2 As4 Pb2 S10",
"formula_reduced": "TlAgAs2PbS5",
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"updated_at": "2021-11-28T01:34:36.727000Z",
"spacegroup": 2
}
]
}