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{
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"results": [
{
"id": "mp-1075766",
"created_at": "2022-09-04T14:47:04.189623Z",
"structure_string": "Mg10 Si18\n1.0\n5.395150 0.000000 0.000000\n-1.859565 7.118141 0.000000\n-1.258351 -0.818597 12.700383\nMg Si\n10 18\ndirect\n0.120538 0.048699 0.717375 Mg\n0.788309 0.936541 0.444313 Mg\n0.501998 0.554578 0.500147 Mg\n0.536270 0.612465 0.269248 Mg\n0.933314 0.330170 0.547395 Mg\n0.346900 0.105432 0.510295 Mg\n0.240941 0.937787 0.274175 Mg\n0.394871 0.763889 0.848817 Mg\n0.099429 0.217420 0.101805 Mg\n0.841512 0.512895 0.938372 Mg\n0.809920 0.769303 0.097775 Si\n0.300745 0.330133 0.913551 Si\n0.090675 0.292983 0.342193 Si\n0.799490 0.688510 0.743790 Si\n0.019913 0.552609 0.191769 Si\n0.675154 0.157204 0.763292 Si\n0.603556 0.284624 0.356911 Si\n0.085915 0.425868 0.755403 Si\n0.628155 0.270756 0.155512 Si\n0.546551 0.872446 0.644343 Si\n0.979250 0.964831 0.910693 Si\n0.302308 0.910743 0.042506 Si\n0.753179 0.002513 0.229269 Si\n0.477980 0.385971 0.686802 Si\n0.643919 0.121782 0.955989 Si\n0.354583 0.589672 0.051022 Si\n0.089746 0.717121 0.604756 Si\n0.034990 0.643197 0.402244 Si\n",
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"formula_full": "Mg10 Si18",
"formula_reduced": "Mg5Si9",
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"spacegroup": 1
},
{
"id": "mp-4210",
"created_at": "2022-09-04T14:47:04.201671Z",
"structure_string": "Sm2 Cu1 O4\n1.0\n-1.968241 1.968241 6.057943\n1.968241 -1.968241 6.057943\n1.968241 1.968241 -6.057943\nSm Cu O\n2 1 4\ndirect\n0.650507 0.650507 0.000000 Sm\n0.349493 0.349493 0.000000 Sm\n0.000000 0.000000 0.000000 Cu\n0.750000 0.250000 0.500000 O\n0.250000 0.750000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
"nsites": 7,
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"elements": [
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"Cu",
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],
"chemical_system": "Cu-O-Sm",
"density": 7.575626216473968,
"density_atomic": 0.07456865632653065,
"volume": 93.8732216032902,
"volume_molar": 8.07596791556695,
"formula_full": "Sm2 Cu1 O4",
"formula_reduced": "Sm2CuO4",
"formula_anonymous": "AB2C4",
"energy": -54.46466507,
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"band_gap": 0.0,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:37:47.795000Z",
"spacegroup": 139
},
{
"id": "mp-1221258",
"created_at": "2022-09-04T14:47:04.225542Z",
"structure_string": "Na2 Th1 F6\n1.0\n-2.058104 2.820937 5.822135\n2.058104 -2.820937 5.822135\n2.058104 2.820937 -5.822135\nNa Th F\n2 1 6\ndirect\n0.672894 0.672894 0.000000 Na\n0.327106 0.327106 0.000000 Na\n0.000000 0.000000 0.000000 Th\n0.771835 0.500000 0.271835 F\n0.399245 0.155660 0.243585 F\n0.087924 0.844340 0.243585 F\n0.228165 0.500000 0.728165 F\n0.912076 0.155660 0.756415 F\n0.600755 0.844340 0.756415 F\n",
"nsites": 9,
"nelements": 3,
"elements": [
"Na",
"Th",
"F"
],
"chemical_system": "F-Na-Th",
"density": 4.814387919451296,
"density_atomic": 0.066564020067452,
"volume": 135.2081798977877,
"volume_molar": 9.047141013865332,
"formula_full": "Na2 Th1 F6",
"formula_reduced": "Na2ThF6",
"formula_anonymous": "AB2C6",
"energy": -56.11253905,
"energy_per_atom": -6.234726561111112,
"energy_above_hull": null,
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"energy_uncorrected": -53.34053905,
"band_gap": 6.4581,
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"total_magnetization": 0.0001089,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:56.647000Z",
"spacegroup": 71
},
{
"id": "mp-1101892",
"created_at": "2022-09-04T14:47:04.233056Z",
"structure_string": "Ce4 As8\n1.0\n3.994490 0.000000 0.000000\n0.000000 7.084152 0.000000\n0.000000 0.000000 9.840694\nCe As\n4 8\ndirect\n0.250000 0.304075 0.145383 Ce\n0.250000 0.804075 0.354617 Ce\n0.750000 0.695925 0.854617 Ce\n0.750000 0.195925 0.645383 Ce\n0.250000 0.393569 0.452164 As\n0.250000 0.893569 0.047836 As\n0.750000 0.606431 0.547836 As\n0.750000 0.106431 0.952164 As\n0.750000 0.615161 0.170648 As\n0.750000 0.115161 0.329352 As\n0.250000 0.384839 0.829352 As\n0.250000 0.884839 0.670648 As\n",
"nsites": 12,
"nelements": 2,
"elements": [
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"As"
],
"chemical_system": "As-Ce",
"density": 6.91625576029596,
"density_atomic": 0.04309295832143625,
"volume": 278.46776984978294,
"volume_molar": 13.974767559655643,
"formula_full": "Ce4 As8",
"formula_reduced": "CeAs2",
"formula_anonymous": "AB2",
"energy": -72.89853877,
"energy_per_atom": -6.074878230833334,
"energy_above_hull": null,
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"energy_uncorrected": -72.89853877,
"band_gap": 0.0693000000000001,
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"total_magnetization": 1.78e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:54.656000Z",
"spacegroup": 62
},
{
"id": "mp-1228250",
"created_at": "2022-09-04T14:47:04.243935Z",
"structure_string": "Ba6 Ho4 Mo2 O18\n1.0\n3.033488 5.276334 0.000000\n-3.033488 5.276334 0.000000\n0.000000 0.095019 14.889313\nBa Ho Mo O\n6 4 2 18\ndirect\n0.667723 0.665784 0.085966 Ba\n0.998438 0.001562 0.750000 Ba\n0.334216 0.332277 0.414034 Ba\n0.332277 0.334216 0.914034 Ba\n0.665784 0.667723 0.585966 Ba\n0.001562 0.998438 0.250000 Ba\n0.332882 0.333538 0.167954 Ho\n0.667118 0.666462 0.832046 Ho\n0.333538 0.332882 0.667954 Ho\n0.666462 0.667118 0.332046 Ho\n0.000000 0.000000 0.500000 Mo\n0.000000 0.000000 0.000000 Mo\n0.977969 0.543886 0.238900 O\n0.286160 0.885065 0.915700 O\n0.676777 0.189568 0.565467 O\n0.022031 0.456114 0.761100 O\n0.323223 0.810432 0.434533 O\n0.713840 0.114935 0.084300 O\n0.543886 0.977969 0.738900 O\n0.885065 0.286160 0.415700 O\n0.189568 0.676777 0.065467 O\n0.810432 0.323223 0.934533 O\n0.114935 0.713840 0.584300 O\n0.456114 0.022031 0.261100 O\n0.152933 0.152225 0.075063 O\n0.499168 0.500832 0.750000 O\n0.847775 0.847067 0.424937 O\n0.847067 0.847775 0.924937 O\n0.152225 0.152933 0.575063 O\n0.500832 0.499168 0.250000 O\n",
"nsites": 30,
"nelements": 4,
"elements": [
"Ba",
"Ho",
"Mo",
"O"
],
"chemical_system": "Ba-Ho-Mo-O",
"density": 6.84088665539728,
"density_atomic": 0.06294221742865477,
"volume": 476.62763127157234,
"volume_molar": 9.567728952075953,
"formula_full": "Ba6 Ho4 Mo2 O18",
"formula_reduced": "Ba3Ho2MoO9",
"formula_anonymous": "AB2C3D9",
"energy": -236.99754315,
"energy_per_atom": -7.899918105,
"energy_above_hull": null,
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"energy_uncorrected": -218.22754315,
"band_gap": 2.1402,
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"total_magnetization": 0.0013253,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:54.788000Z",
"spacegroup": 15
},
{
"id": "mp-1042864",
"created_at": "2022-09-04T14:47:04.246605Z",
"structure_string": "Ti2 Ge4 O12\n1.0\n4.525542 5.029106 0.000000\n-4.525542 5.029106 0.000000\n0.000000 1.764398 5.306859\nTi Ge O\n2 4 12\ndirect\n0.107017 0.892983 0.750000 Ti\n0.892983 0.107017 0.250000 Ti\n0.208773 0.380231 0.772826 Ge\n0.619769 0.791227 0.727174 Ge\n0.791227 0.619769 0.227174 Ge\n0.380231 0.208773 0.272826 Ge\n0.385156 0.346288 0.500253 O\n0.653712 0.614844 0.999747 O\n0.614844 0.653712 0.499747 O\n0.346288 0.385156 0.000253 O\n0.630580 0.096993 0.214321 O\n0.903007 0.369420 0.285679 O\n0.369420 0.903007 0.785679 O\n0.096993 0.630580 0.714321 O\n0.040064 0.176106 0.883702 O\n0.823894 0.959936 0.616298 O\n0.959936 0.823894 0.116298 O\n0.176106 0.040064 0.383702 O\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Ti",
"Ge",
"O"
],
"chemical_system": "Ge-O-Ti",
"density": 3.9752408158591406,
"density_atomic": 0.0745149769306391,
"volume": 241.56217637636752,
"volume_molar": 8.081785713502398,
"formula_full": "Ti2 Ge4 O12",
"formula_reduced": "Ti(GeO3)2",
"formula_anonymous": "AB2C6",
"energy": -139.09182772,
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"updated_at": "2021-11-28T01:37:47.586000Z",
"spacegroup": 15
},
{
"id": "mp-1072996",
"created_at": "2022-09-04T14:47:10.739019Z",
"structure_string": "Mg8 Si12\n1.0\n3.552350 0.000000 0.000000\n-1.774340 5.804027 0.000000\n-1.379326 -2.010917 17.813935\nMg Si\n8 12\ndirect\n0.724868 0.136718 0.202456 Mg\n0.826906 0.737520 0.804797 Mg\n0.466654 0.815784 0.055340 Mg\n0.086739 0.067968 0.946607 Mg\n0.068847 0.345031 0.696904 Mg\n0.462802 0.538004 0.297503 Mg\n0.093066 0.561687 0.545983 Mg\n0.735690 0.874826 0.453840 Mg\n0.736138 0.303994 0.051934 Si\n0.802416 0.566693 0.949637 Si\n0.347775 0.448321 0.141745 Si\n0.195972 0.422728 0.857353 Si\n0.350083 0.961802 0.678275 Si\n0.169263 0.918240 0.315641 Si\n0.403433 0.136910 0.553763 Si\n0.452809 0.372686 0.441016 Si\n0.707162 0.692716 0.657303 Si\n0.833356 0.217535 0.354884 Si\n0.011572 0.749699 0.181683 Si\n0.524261 0.131159 0.813225 Si\n",
"nsites": 20,
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"elements": [
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"volume": 367.2865595080029,
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"formula_full": "Mg8 Si12",
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"updated_at": "2021-11-28T01:37:55.775000Z",
"spacegroup": 1
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{
"id": "mp-1246857",
"created_at": "2022-09-04T14:47:04.235420Z",
"structure_string": "Sr6 Y6 N10\n1.0\n6.631960 -0.275994 -0.385690\n-1.072000 8.058475 0.086132\n-2.680523 -3.125704 8.553700\nSr Y N\n6 6 10\ndirect\n0.794709 0.437079 0.587167 Sr\n0.205291 0.562921 0.412833 Sr\n0.691828 0.820034 0.880446 Sr\n0.308172 0.179966 0.119554 Sr\n0.670069 0.609702 0.202512 Sr\n0.329931 0.390298 0.797488 Sr\n0.869960 0.299020 0.955249 Y\n0.130040 0.700980 0.044751 Y\n0.737311 0.959082 0.567845 Y\n0.262689 0.040918 0.432155 Y\n0.182792 0.871816 0.729957 Y\n0.817208 0.128184 0.270043 Y\n0.011649 0.084850 0.820051 N\n0.988351 0.915150 0.179949 N\n0.866112 0.711159 0.505708 N\n0.133888 0.288841 0.494292 N\n0.778226 0.514709 0.863840 N\n0.221774 0.485291 0.136160 N\n0.424974 0.901213 0.610078 N\n0.575026 0.098787 0.389922 N\n0.313587 0.718980 0.885054 N\n0.686413 0.281020 0.114946 N\n",
"nsites": 22,
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"elements": [
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],
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"volume": 446.8343664986039,
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"formula_full": "Sr6 Y6 N10",
"formula_reduced": "Sr3Y3N5",
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"energy": -157.97918398000002,
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},
{
"id": "mp-562517",
"created_at": "2022-09-04T14:47:04.333895Z",
"structure_string": "Ca2 Mg2 Si4 O12\n1.0\n4.917572 5.035859 0.000000\n-4.917572 5.035859 0.000000\n0.000000 1.887781 5.185321\nCa Mg Si O\n2 2 4 12\ndirect\n0.108430 0.891570 0.750000 Ca\n0.891570 0.108430 0.250000 Ca\n0.240567 0.759433 0.250000 Mg\n0.759433 0.240567 0.750000 Mg\n0.782928 0.617592 0.290043 Si\n0.382408 0.217072 0.209957 Si\n0.217072 0.382408 0.709957 Si\n0.617592 0.782928 0.790043 Si\n0.835031 0.391772 0.391259 O\n0.320199 0.365146 0.956597 O\n0.634854 0.679801 0.543403 O\n0.223480 0.029960 0.317154 O\n0.970040 0.776520 0.182846 O\n0.608228 0.164969 0.108741 O\n0.029960 0.223480 0.817154 O\n0.391772 0.835031 0.891259 O\n0.365146 0.320199 0.456597 O\n0.164969 0.608228 0.608741 O\n0.776520 0.970040 0.682846 O\n0.679801 0.634854 0.043403 O\n",
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"elements": [
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],
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"formula_full": "Ca2 Mg2 Si4 O12",
"formula_reduced": "CaMg(SiO3)2",
"formula_anonymous": "ABC2D6",
"energy": -154.0706775,
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{
"id": "mp-1203345",
"created_at": "2022-09-04T14:47:04.253643Z",
"structure_string": "Rb8 P4 H20 O24\n1.0\n-6.620088 0.000000 3.694832\n0.121870 0.000000 -7.990625\n0.000000 -13.715356 0.000000\nRb P H O\n8 4 20 24\ndirect\n0.246844 0.742980 0.236228 Rb\n0.753156 0.757020 0.736228 Rb\n0.753156 0.257020 0.763772 Rb\n0.246844 0.242980 0.263772 Rb\n0.735970 0.759846 0.415646 Rb\n0.264030 0.740154 0.915646 Rb\n0.264030 0.240154 0.584354 Rb\n0.735970 0.259846 0.084354 Rb\n0.729967 0.238447 0.354446 P\n0.270033 0.261553 0.854446 P\n0.270033 0.761553 0.645554 P\n0.729967 0.738447 0.145554 P\n0.134234 0.932187 0.082991 H\n0.865766 0.567813 0.582991 H\n0.865766 0.067813 0.917009 H\n0.134234 0.432187 0.417009 H\n0.753535 0.488804 0.264476 H\n0.246465 0.011196 0.764476 H\n0.246465 0.511196 0.735524 H\n0.753535 0.988804 0.235524 H\n0.337195 0.043111 0.412570 H\n0.662805 0.456889 0.912570 H\n0.662805 0.956889 0.587430 H\n0.337195 0.543111 0.087430 H\n0.315435 0.110410 0.024980 H\n0.684565 0.389590 0.524980 H\n0.684565 0.889590 0.975020 H\n0.315435 0.610410 0.475020 H\n0.166540 0.864453 0.470974 H\n0.833460 0.635547 0.970974 H\n0.833460 0.135547 0.529026 H\n0.166540 0.364453 0.029026 H\n0.845769 0.438839 0.293087 O\n0.154231 0.061161 0.793087 O\n0.154231 0.561161 0.706913 O\n0.845769 0.938839 0.206913 O\n0.569675 0.249153 0.419806 O\n0.430325 0.250847 0.919806 O\n0.430325 0.750847 0.580194 O\n0.569675 0.749153 0.080194 O\n0.628180 0.071413 0.279917 O\n0.371820 0.428587 0.779917 O\n0.371820 0.928587 0.720083 O\n0.628180 0.571413 0.220083 O\n0.899803 0.229470 0.411774 O\n0.100197 0.270530 0.911774 O\n0.100197 0.770530 0.588226 O\n0.899803 0.729470 0.088226 O\n0.190550 0.937932 0.408615 O\n0.809450 0.562068 0.908615 O\n0.809450 0.062068 0.591385 O\n0.190550 0.437932 0.091385 O\n0.283963 0.029392 0.084894 O\n0.716037 0.470608 0.584894 O\n0.716037 0.970608 0.915106 O\n0.283963 0.529392 0.415106 O\n",
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"elements": [
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"H",
"O"
],
"chemical_system": "H-O-P-Rb",
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"density_atomic": 0.07784829401411111,
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"volume_molar": 7.735738896100153,
"formula_full": "Rb8 P4 H20 O24",
"formula_reduced": "Rb2PH5O6",
"formula_anonymous": "AB2C5D6",
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"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -306.52817534,
"band_gap": 4.7546,
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"updated_at": "2021-11-28T01:37:53.629000Z",
"spacegroup": 14
},
{
"id": "mp-1209983",
"created_at": "2022-09-04T14:47:04.255917Z",
"structure_string": "Nd16 Cd4 Ir4\n1.0\n0.000000 7.038262 7.038262\n7.038262 0.000000 7.038262\n7.038262 7.038262 0.000000\nNd Cd Ir\n16 4 4\ndirect\n0.347522 0.347522 0.347522 Nd\n0.347522 0.347522 0.957434 Nd\n0.347522 0.957434 0.347522 Nd\n0.957434 0.347522 0.347522 Nd\n0.810441 0.189559 0.189559 Nd\n0.189559 0.810441 0.810441 Nd\n0.189559 0.810441 0.189559 Nd\n0.810441 0.189559 0.810441 Nd\n0.189559 0.189559 0.810441 Nd\n0.810441 0.810441 0.189559 Nd\n0.937706 0.562294 0.562294 Nd\n0.562294 0.937706 0.937706 Nd\n0.562294 0.937706 0.562294 Nd\n0.937706 0.562294 0.937706 Nd\n0.562294 0.562294 0.937706 Nd\n0.937706 0.937706 0.562294 Nd\n0.579575 0.579575 0.579575 Cd\n0.579575 0.579575 0.261274 Cd\n0.579575 0.261274 0.579575 Cd\n0.261274 0.579575 0.579575 Cd\n0.141566 0.141566 0.141566 Ir\n0.141566 0.141566 0.575301 Ir\n0.141566 0.575301 0.141566 Ir\n0.575301 0.141566 0.141566 Ir\n",
"nsites": 24,
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"elements": [
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"Cd",
"Ir"
],
"chemical_system": "Cd-Ir-Nd",
"density": 8.397546469650178,
"density_atomic": 0.03441794669872648,
"volume": 697.3106272167026,
"volume_molar": 17.49709479392863,
"formula_full": "Nd16 Cd4 Ir4",
"formula_reduced": "Nd4CdIr",
"formula_anonymous": "ABC4",
"energy": -125.99536461,
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"updated_at": "2021-11-28T01:37:52.548000Z",
"spacegroup": 216
},
{
"id": "mp-6560",
"created_at": "2022-09-04T14:47:04.277267Z",
"structure_string": "K2 S2 O4 F2\n1.0\n5.815997 0.000000 0.000000\n0.000000 4.709044 0.000000\n0.000000 2.250869 6.787793\nK S O F\n2 2 4 2\ndirect\n0.750000 0.843528 0.289361 K\n0.250000 0.156472 0.710639 K\n0.750000 0.600553 0.815379 S\n0.250000 0.399447 0.184621 S\n0.539780 0.665456 0.692417 O\n0.039780 0.334544 0.307583 O\n0.460220 0.334544 0.307583 O\n0.960220 0.665456 0.692417 O\n0.250000 0.808952 0.117030 F\n0.750000 0.191048 0.882969 F\n",
"nsites": 10,
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"elements": [
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"O",
"F"
],
"chemical_system": "F-K-O-S",
"density": 2.1823499563841695,
"density_atomic": 0.05379160319907339,
"volume": 185.90262058172416,
"volume_molar": 11.195317487960162,
"formula_full": "K2 S2 O4 F2",
"formula_reduced": "KSO2F",
"formula_anonymous": "ABCD2",
"energy": -55.96307142,
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"band_gap": 3.9815,
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"updated_at": "2021-11-28T01:37:50.882000Z",
"spacegroup": 11
}
]
}