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{
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"results": [
{
"id": "mp-1520366",
"created_at": "2022-09-04T14:43:24.237933Z",
"structure_string": "Ba2 Sr2 Nb2 Sb2 O12\n1.0\n6.007623 0.015102 0.012936\n0.016514 5.990499 -0.016822\n0.019427 -0.022864 8.485559\nBa Sr Nb Sb O\n2 2 2 2 12\ndirect\n0.996277 0.019843 0.250391 Ba\n0.003723 0.980157 0.749609 Ba\n0.502834 0.525865 0.251399 Sr\n0.497166 0.474135 0.748601 Sr\n-0.000000 0.500000 -0.000000 Nb\n0.500000 0.000000 0.500000 Nb\n0.500000 0.000000 -0.000000 Sb\n-0.000000 0.500000 0.500000 Sb\n0.203885 0.235362 0.965064 O\n0.304681 0.727504 0.536980 O\n0.796115 0.764638 0.034936 O\n0.695319 0.272496 0.463020 O\n0.267097 0.699589 0.959598 O\n0.237805 0.207349 0.531178 O\n0.732903 0.300411 0.040402 O\n0.762195 0.792651 0.468822 O\n0.441665 0.976358 0.265912 O\n0.078443 0.495209 0.233196 O\n0.558335 0.023642 0.734088 O\n0.921557 0.504791 0.766804 O\n",
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"formula_full": "Ba2 Sr2 Nb2 Sb2 O12",
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"updated_at": "2021-11-28T01:36:16.490000Z",
"spacegroup": 2
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{
"id": "mp-31250",
"created_at": "2022-09-04T14:43:40.306167Z",
"structure_string": "Bi4 B4 O12\n1.0\n5.111149 0.000000 0.000000\n0.000000 6.651645 0.000000\n0.000000 2.845082 7.968308\nBi B O\n4 4 12\ndirect\n0.735535 0.744602 0.377716 Bi\n0.235535 0.255398 0.122284 Bi\n0.264465 0.255398 0.622284 Bi\n0.764465 0.744602 0.877716 Bi\n0.756071 0.217037 0.386491 B\n0.256071 0.782963 0.113509 B\n0.243929 0.782963 0.613509 B\n0.743929 0.217037 0.886491 B\n0.474844 0.241347 0.863049 O\n0.974844 0.758653 0.636951 O\n0.525156 0.758653 0.136951 O\n0.025156 0.241347 0.363049 O\n0.886714 0.081440 0.825670 O\n0.386714 0.918560 0.674330 O\n0.113286 0.918560 0.174330 O\n0.613286 0.081440 0.325670 O\n0.867528 0.340413 0.967272 O\n0.367528 0.659587 0.532728 O\n0.132472 0.659587 0.032728 O\n0.632472 0.340413 0.467272 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
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],
"chemical_system": "B-Bi-O",
"density": 6.565821599863407,
"density_atomic": 0.07382717979542543,
"volume": 270.9029392077532,
"volume_molar": 8.157078161034063,
"formula_full": "Bi4 B4 O12",
"formula_reduced": "BiBO3",
"formula_anonymous": "ABC3",
"energy": -147.46257138,
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"updated_at": "2021-11-28T01:36:13.490000Z",
"spacegroup": 14
},
{
"id": "mp-1233629",
"created_at": "2022-09-04T14:43:41.145907Z",
"structure_string": "Mg1 Au4 Se4 Cl4 O12\n1.0\n4.456591 -0.172156 -0.088258\n-0.009961 10.427266 1.531990\n-0.380726 -0.162471 11.309258\nMg Au Se Cl O\n1 4 4 4 12\ndirect\n0.199412 0.392663 0.296244 Mg\n0.964399 0.602943 0.179221 Au\n0.031697 0.971294 0.983369 Au\n0.012563 0.402044 0.828289 Au\n0.969040 0.040561 0.482543 Au\n0.759858 0.887209 0.258736 Se\n0.205979 0.690587 0.912453 Se\n0.842138 0.227942 0.086440 Se\n0.286397 0.134057 0.736327 Se\n0.311146 0.494943 0.679044 Cl\n0.697278 0.495015 0.342126 Cl\n0.306887 0.220009 0.450770 Cl\n0.648045 0.868057 0.527177 Cl\n0.704835 0.936566 0.102627 O\n0.723962 0.319231 0.953732 O\n0.085091 0.814178 0.274578 O\n0.135491 0.138038 0.044719 O\n0.091957 0.327441 0.151078 O\n0.924631 0.801738 0.917971 O\n0.307215 0.651050 0.061492 O\n0.990649 0.227052 0.768320 O\n0.867883 0.044255 0.305721 O\n0.929002 0.570912 0.886794 O\n0.356640 0.025888 0.863077 O\n0.050585 0.028828 0.663105 O\n",
"nsites": 25,
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"elements": [
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],
"chemical_system": "Au-Cl-Mg-O-Se",
"density": 4.6114880124013835,
"density_atomic": 0.04749405617654945,
"volume": 526.3816572555439,
"volume_molar": 12.679777733899842,
"formula_full": "Mg1 Au4 Se4 Cl4 O12",
"formula_reduced": "MgAu4Se4(ClO3)4",
"formula_anonymous": "AB4C4D4E12",
"energy": -120.63170816,
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"updated_at": "2021-11-28T01:36:15.024000Z",
"spacegroup": 1
},
{
"id": "mp-1517590",
"created_at": "2022-09-04T14:43:40.462285Z",
"structure_string": "K1 Nd1 Y1 Sb1 O6\n1.0\n-0.000000 -4.184909 -4.184909\n4.184909 -0.000000 -4.184909\n4.184909 -4.184909 0.000000\nK Nd Y Sb O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 Nd\n0.500000 0.500000 0.500000 Y\n-0.000000 -0.000000 0.000000 Sb\n0.762890 0.237110 0.237110 O\n0.237110 0.762890 0.762890 O\n0.762890 0.237110 0.762890 O\n0.237110 0.762890 0.237110 O\n0.762890 0.762890 0.237110 O\n0.237110 0.237110 0.762890 O\n",
"nsites": 10,
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"elements": [
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"Nd",
"Y",
"Sb",
"O"
],
"chemical_system": "K-Nd-O-Sb-Y",
"density": 5.550848644792012,
"density_atomic": 0.0682200365854111,
"volume": 146.58450069108443,
"volume_molar": 8.827524963960277,
"formula_full": "K1 Nd1 Y1 Sb1 O6",
"formula_reduced": "KNdYSbO6",
"formula_anonymous": "ABCDE6",
"energy": -74.19501058,
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"energy_above_hull": null,
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"band_gap": 3.1408,
"is_gap_direct": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:36:19.695000Z",
"spacegroup": 216
},
{
"id": "mp-1027140",
"created_at": "2022-09-04T14:43:40.621158Z",
"structure_string": "Mo1 W3 Se4 S4\n1.0\n1.628543 -2.820719 0.000000\n1.628543 2.820719 0.000000\n0.000000 0.000000 36.941398\nMo W Se S\n1 3 4 4\ndirect\n0.000000 0.000000 0.093910 Mo\n0.000000 0.000000 0.469719 W\n0.333333 0.666667 0.281758 W\n0.333333 0.666667 0.657566 W\n0.000000 0.000000 0.327972 Se\n0.333333 0.666667 0.423467 Se\n0.333333 0.666667 0.515911 Se\n0.000000 0.000000 0.235514 Se\n0.000000 0.000000 0.699524 S\n0.333333 0.666667 0.052157 S\n0.333333 0.666667 0.135659 S\n0.000000 0.000000 0.615590 S\n",
"nsites": 12,
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"elements": [
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"S"
],
"chemical_system": "Mo-S-Se-W",
"density": 5.340652659899769,
"density_atomic": 0.035357281775769765,
"volume": 339.39260591643,
"volume_molar": 17.032250381099583,
"formula_full": "Mo1 W3 Se4 S4",
"formula_reduced": "MoW3(SeS)4",
"formula_anonymous": "AB3C4D4",
"energy": -92.37166336,
"energy_per_atom": -7.697638613333333,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:36:14.510000Z",
"spacegroup": 156
},
{
"id": "mp-1517800",
"created_at": "2022-09-04T14:43:40.647997Z",
"structure_string": "K1 Pr1 Zn1 W1 O6\n1.0\n0.000000 -4.015272 -4.015272\n4.015272 0.000000 -4.015272\n4.015272 -4.015272 0.000000\nK Pr Zn W O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 Pr\n0.000000 0.000000 0.000000 Zn\n0.500000 0.500000 0.500000 W\n0.741615 0.258385 0.258385 O\n0.258385 0.741615 0.741615 O\n0.741615 0.258385 0.741615 O\n0.258385 0.741615 0.258385 O\n0.741615 0.741615 0.258385 O\n0.258385 0.258385 0.741615 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"K",
"Pr",
"Zn",
"W",
"O"
],
"chemical_system": "K-O-Pr-W-Zn",
"density": 6.736609418829107,
"density_atomic": 0.07723694604373771,
"volume": 129.47171673951485,
"volume_molar": 7.796969026442066,
"formula_full": "K1 Pr1 Zn1 W1 O6",
"formula_reduced": "KPrZnWO6",
"formula_anonymous": "ABCDE6",
"energy": -74.29336053,
"energy_per_atom": -7.429336053,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:36:23.184000Z",
"spacegroup": 216
},
{
"id": "mp-1519867",
"created_at": "2022-09-04T14:43:24.220203Z",
"structure_string": "Na1 Pr1 Dy1 Sb1 O6\n1.0\n0.000000 -4.155954 -4.155954\n4.155954 0.000000 -4.155954\n4.155954 -4.155954 0.000000\nNa Pr Dy Sb O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Na\n0.750000 0.750000 0.750000 Pr\n0.000000 0.000000 0.000000 Dy\n0.500000 0.500000 0.500000 Sb\n0.737735 0.262265 0.262265 O\n0.262265 0.737735 0.737735 O\n0.737735 0.262265 0.737735 O\n0.262265 0.737735 0.262265 O\n0.737735 0.737735 0.262265 O\n0.262265 0.262265 0.737735 O\n",
"nsites": 10,
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"elements": [
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],
"chemical_system": "Dy-Na-O-Pr-Sb",
"density": 6.294026798403018,
"density_atomic": 0.06965588404845895,
"volume": 143.56288972002844,
"volume_molar": 8.645559298063684,
"formula_full": "Na1 Pr1 Dy1 Sb1 O6",
"formula_reduced": "NaPrDySbO6",
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"energy": -72.55227039,
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"spacegroup": 216
},
{
"id": "mp-759138",
"created_at": "2022-09-04T14:43:46.772277Z",
"structure_string": "Li4 Mn2 Fe2 P4 O16\n1.0\n-0.000072 0.000018 4.772376\n10.530942 0.000698 -0.000161\n0.000411 6.118103 0.000023\nLi Mn Fe P O\n4 2 2 4 16\ndirect\n0.999298 0.000594 0.001109 Li\n0.999253 0.000565 0.498892 Li\n0.500747 0.500608 0.001117 Li\n0.500790 0.500580 0.498883 Li\n0.021162 0.718875 0.749983 Mn\n0.478792 0.218898 0.749981 Mn\n0.976373 0.281417 0.250003 Fe\n0.523734 0.781431 0.249995 Fe\n0.411559 0.093493 0.249941 P\n0.088374 0.593523 0.249938 P\n0.919223 0.406626 0.750044 P\n0.580800 0.906599 0.750045 P\n0.709856 0.042107 0.749969 O\n0.790201 0.542128 0.749967 O\n0.733899 0.098269 0.250052 O\n0.766042 0.598226 0.250047 O\n0.241243 0.405605 0.749989 O\n0.258771 0.905563 0.749994 O\n0.208375 0.455916 0.250050 O\n0.291617 0.955888 0.250052 O\n0.275765 0.162598 0.048236 O\n0.275636 0.162653 0.451529 O\n0.224187 0.662620 0.048228 O\n0.224306 0.662680 0.451524 O\n0.789715 0.335620 0.547523 O\n0.789758 0.335668 0.952694 O\n0.710284 0.835604 0.547535 O\n0.710240 0.835648 0.952678 O\n",
"nsites": 28,
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"elements": [
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"Mn",
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],
"chemical_system": "Fe-Li-Mn-O-P",
"density": 3.3980509012877746,
"density_atomic": 0.09106245936978195,
"volume": 307.4812627923761,
"volume_molar": 6.613198019993714,
"formula_full": "Li4 Mn2 Fe2 P4 O16",
"formula_reduced": "Li2MnFe(PO4)2",
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"energy": -215.28524644,
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"spacegroup": 26
},
{
"id": "mp-15003",
"created_at": "2022-09-04T14:43:24.966150Z",
"structure_string": "Ca12 Hf4 Si8 O36\n1.0\n10.259475 0.000000 0.000000\n0.000000 7.423144 0.000000\n0.000000 0.243819 10.507164\nCa Hf Si O\n12 4 8 36\ndirect\n0.922102 0.363988 0.111588 Ca\n0.422102 0.636012 0.388412 Ca\n0.077898 0.636012 0.888412 Ca\n0.577898 0.363988 0.611588 Ca\n0.328753 0.881205 0.087226 Ca\n0.828753 0.118795 0.412774 Ca\n0.671247 0.118795 0.912774 Ca\n0.171247 0.881205 0.587226 Ca\n0.303798 0.372206 0.098560 Ca\n0.803798 0.627794 0.401440 Ca\n0.696202 0.627794 0.901440 Ca\n0.196202 0.372206 0.598560 Ca\n0.560783 0.878388 0.615850 Hf\n0.060783 0.121612 0.884150 Hf\n0.439217 0.121612 0.384150 Hf\n0.939217 0.878388 0.115850 Hf\n0.137086 0.598587 0.308071 Si\n0.637086 0.401413 0.191929 Si\n0.862914 0.401413 0.691929 Si\n0.362914 0.598587 0.808071 Si\n0.124167 0.167319 0.318192 Si\n0.624167 0.832681 0.181808 Si\n0.875833 0.832681 0.681808 Si\n0.375833 0.167319 0.818192 Si\n0.391989 0.339041 0.483141 O\n0.891989 0.660959 0.016859 O\n0.608011 0.660959 0.516859 O\n0.108011 0.339041 0.983141 O\n0.111043 0.907699 0.010746 O\n0.611043 0.092301 0.489254 O\n0.888957 0.092301 0.989254 O\n0.388957 0.907699 0.510746 O\n0.169030 0.620459 0.457983 O\n0.669030 0.379541 0.042017 O\n0.830970 0.379541 0.542017 O\n0.330970 0.620459 0.957983 O\n0.003089 0.697459 0.261010 O\n0.503089 0.302541 0.238990 O\n0.885509 0.856770 0.529123 O\n0.996911 0.302541 0.738990 O\n0.232054 0.642886 0.724095 O\n0.732054 0.357114 0.775905 O\n0.767946 0.357114 0.275905 O\n0.267946 0.642886 0.224095 O\n0.766612 0.893931 0.237970 O\n0.266612 0.106069 0.262030 O\n0.233388 0.106069 0.762030 O\n0.733388 0.893931 0.737970 O\n0.393703 0.383491 0.772432 O\n0.893703 0.616509 0.727568 O\n0.606297 0.616509 0.227568 O\n0.106297 0.383491 0.272432 O\n0.002282 0.916326 0.754210 O\n0.502282 0.083674 0.745790 O\n0.997718 0.083674 0.245790 O\n0.497718 0.916326 0.254210 O\n0.614491 0.856770 0.029123 O\n0.114491 0.143230 0.470877 O\n0.385509 0.143230 0.970877 O\n0.496911 0.697459 0.761010 O\n",
"nsites": 60,
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"elements": [
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"density": 4.141093205565741,
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"volume": 800.1999758006132,
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"formula_full": "Ca12 Hf4 Si8 O36",
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"updated_at": "2021-11-28T01:36:17.328000Z",
"spacegroup": 14
},
{
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"created_at": "2022-09-04T14:43:46.235995Z",
"structure_string": "Rb2 H2 F4\n1.0\n-2.986194 2.986194 3.672563\n2.986194 -2.986194 3.672563\n2.986194 2.986194 -3.672563\nRb H F\n2 2 4\ndirect\n0.750000 0.750000 0.000000 Rb\n0.250000 0.250000 0.000000 Rb\n0.500000 0.000000 0.500000 H\n0.000000 0.500000 0.500000 H\n0.363553 0.863553 0.227105 F\n0.863553 0.636447 0.500000 F\n0.636447 0.136447 0.772895 F\n0.136447 0.363553 0.500000 F\n",
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