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"results": [
{
"id": "mp-1219788",
"created_at": "2022-09-04T14:45:21.715254Z",
"structure_string": "Pr4 Ta4 Ti4 O24\n1.0\n5.427120 0.000000 0.000000\n0.000000 7.577924 0.000000\n0.000000 0.000000 11.096941\nPr Ta Ti O\n4 4 4 24\ndirect\n0.455813 0.748785 0.956748 Pr\n0.044187 0.748785 0.456748 Pr\n0.544187 0.248785 0.043252 Pr\n0.955813 0.248785 0.543252 Pr\n0.461980 0.505503 0.643737 Ta\n0.538020 0.005503 0.356263 Ta\n0.961980 0.005503 0.856263 Ta\n0.038020 0.505503 0.143737 Ta\n0.035006 0.993291 0.143181 Ti\n0.964994 0.493291 0.856819 Ti\n0.535006 0.493291 0.356819 Ti\n0.464994 0.993291 0.643181 Ti\n0.046734 0.748813 0.855652 O\n0.453266 0.748813 0.355652 O\n0.953266 0.248813 0.144348 O\n0.546734 0.248813 0.644348 O\n0.153770 0.752325 0.122835 O\n0.346230 0.752325 0.622835 O\n0.846230 0.252325 0.877165 O\n0.653770 0.252325 0.377165 O\n0.631072 0.558121 0.790297 O\n0.873758 0.942727 0.287965 O\n0.368928 0.058121 0.209703 O\n0.126242 0.442727 0.712035 O\n0.373758 0.442727 0.212035 O\n0.131072 0.058121 0.709703 O\n0.626242 0.942727 0.787965 O\n0.868928 0.558121 0.290297 O\n0.233036 0.037445 0.972999 O\n0.271284 0.462990 0.474448 O\n0.766964 0.537445 0.027001 O\n0.728716 0.962990 0.525552 O\n0.771284 0.962990 0.025552 O\n0.733036 0.537445 0.527001 O\n0.228716 0.462990 0.974448 O\n0.266964 0.037445 0.472999 O\n",
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],
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"volume": 456.3761568170004,
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"formula_full": "Pr4 Ta4 Ti4 O24",
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"updated_at": "2021-11-28T01:37:05.383000Z",
"spacegroup": 33
},
{
"id": "mp-867824",
"created_at": "2022-09-04T14:45:21.721490Z",
"structure_string": "Li2 Ag6 F16\n1.0\n-5.388644 0.002896 0.006446\n-2.689113 6.352841 -0.050615\n2.700039 1.217127 -9.527776\nLi Ag F\n2 6 16\ndirect\n0.719465 0.749192 0.250654 Li\n0.282937 0.250531 0.749465 Li\n0.885763 0.869362 0.611707 Ag\n0.643749 0.630296 0.888787 Ag\n0.999671 0.000312 0.999832 Ag\n0.500360 0.499836 0.500108 Ag\n0.354971 0.370127 0.111161 Ag\n0.113597 0.130075 0.388459 Ag\n0.632211 0.898248 0.409593 F\n0.619984 0.602355 0.090481 F\n0.744682 0.485466 0.373974 F\n0.819212 0.139352 0.201670 F\n0.741935 0.640426 0.702418 F\n0.644047 0.986112 0.873204 F\n0.940731 0.290317 0.914498 F\n0.816174 0.209977 0.585748 F\n0.184304 0.789542 0.414031 F\n0.058982 0.710154 0.085457 F\n0.355509 0.014457 0.126520 F\n0.257190 0.361159 0.297652 F\n0.181577 0.859264 0.798257 F\n0.256514 0.514157 0.626159 F\n0.379320 0.397250 0.909761 F\n0.367117 0.102032 0.590405 F\n",
"nsites": 24,
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"elements": [
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],
"chemical_system": "Ag-F-Li",
"density": 4.921349257185509,
"density_atomic": 0.07370373096408349,
"volume": 325.6280202652892,
"volume_molar": 8.1707407226571,
"formula_full": "Li2 Ag6 F16",
"formula_reduced": "LiAg3F8",
"formula_anonymous": "AB3C8",
"energy": -90.78102361,
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"updated_at": "2021-11-28T01:37:09.912000Z",
"spacegroup": 15
},
{
"id": "mp-1016236",
"created_at": "2022-09-04T14:45:21.761392Z",
"structure_string": "Mg3 Sb1\n1.0\n3.284526 0.000000 0.000000\n0.000000 5.218539 0.000000\n0.000000 0.000000 5.524087\nMg Sb\n3 1\ndirect\n0.000000 0.000000 0.667539 Mg\n0.000000 0.500000 0.334942 Mg\n0.500000 0.500000 0.831793 Mg\n0.500000 0.000000 0.165726 Sb\n",
"nsites": 4,
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"elements": [
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"Sb"
],
"chemical_system": "Mg-Sb",
"density": 3.414107043649487,
"density_atomic": 0.04224524606378806,
"volume": 94.68521011713872,
"volume_molar": 14.255191580389637,
"formula_full": "Mg3 Sb1",
"formula_reduced": "Mg3Sb",
"formula_anonymous": "AB3",
"energy": -9.36733297,
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"spacegroup": 25
},
{
"id": "mp-1328326",
"created_at": "2022-09-04T14:45:21.295405Z",
"structure_string": "Mg8 Cu8 Bi8 O40\n1.0\n5.146939 0.000000 0.000000\n0.000000 10.069294 0.000000\n0.000000 0.000000 15.660944\nMg Cu Bi O\n8 8 8 40\ndirect\n0.507017 0.381367 0.583389 Mg\n0.007017 0.118633 0.583389 Mg\n0.007017 0.618633 0.916611 Mg\n0.992983 0.381367 0.083389 Mg\n0.492983 0.118633 0.083389 Mg\n0.992983 0.881367 0.416611 Mg\n0.492983 0.618633 0.416611 Mg\n0.507017 0.881367 0.916611 Mg\n0.004410 0.367253 0.480049 Cu\n0.495590 0.867253 0.519951 Cu\n0.995590 0.632747 0.519951 Cu\n0.504410 0.132747 0.480049 Cu\n0.995590 0.132747 0.980049 Cu\n0.004410 0.867253 0.019951 Cu\n0.495590 0.367253 0.980049 Cu\n0.504410 0.632747 0.019951 Cu\n0.940405 0.854691 0.737264 Bi\n0.059595 0.145309 0.262736 Bi\n0.559595 0.354691 0.262736 Bi\n0.059595 0.645309 0.237264 Bi\n0.440405 0.145309 0.762736 Bi\n0.440405 0.645309 0.737264 Bi\n0.559595 0.854691 0.237264 Bi\n0.940405 0.354691 0.762736 Bi\n0.879488 0.307041 0.340784 O\n0.248220 0.001257 0.994759 O\n0.251780 0.501257 0.005241 O\n0.242309 0.799687 0.822029 O\n0.257691 0.299687 0.177971 O\n0.879488 0.807041 0.159216 O\n0.257691 0.799687 0.322029 O\n0.620512 0.807041 0.659216 O\n0.248220 0.501257 0.505241 O\n0.120512 0.692959 0.659216 O\n0.620512 0.307041 0.840784 O\n0.757004 0.249286 0.517516 O\n0.748220 0.998743 0.505241 O\n0.757691 0.700313 0.322029 O\n0.324246 0.013545 0.184467 O\n0.748220 0.498743 0.994759 O\n0.120512 0.192959 0.840784 O\n0.742309 0.200313 0.677971 O\n0.257004 0.750714 0.982484 O\n0.251780 0.001257 0.494759 O\n0.242996 0.750714 0.482484 O\n0.675754 0.986455 0.815533 O\n0.757691 0.200313 0.177971 O\n0.824246 0.986455 0.315533 O\n0.242996 0.250714 0.017516 O\n0.257004 0.250714 0.517516 O\n0.751780 0.498743 0.494759 O\n0.751780 0.998743 0.005241 O\n0.824246 0.486455 0.184467 O\n0.742996 0.749286 0.482484 O\n0.742996 0.249286 0.017516 O\n0.757004 0.749286 0.982484 O\n0.675754 0.486455 0.684467 O\n0.742309 0.700313 0.822029 O\n0.242309 0.299687 0.677971 O\n0.324246 0.513545 0.315533 O\n0.175754 0.513545 0.815533 O\n0.379488 0.192959 0.340784 O\n0.175754 0.013545 0.684467 O\n0.379488 0.692959 0.159216 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Mg",
"Cu",
"Bi",
"O"
],
"chemical_system": "Bi-Cu-Mg-O",
"density": 6.167607552565426,
"density_atomic": 0.07885223268060186,
"volume": 811.644741363733,
"volume_molar": 7.637248249384679,
"formula_full": "Mg8 Cu8 Bi8 O40",
"formula_reduced": "MgCuBiO5",
"formula_anonymous": "ABCD5",
"energy": -370.72955963,
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"updated_at": "2021-11-28T01:37:01.598000Z",
"spacegroup": 61
},
{
"id": "mp-756564",
"created_at": "2022-09-04T14:45:21.789509Z",
"structure_string": "Ba2 Y2 Cl10\n1.0\n9.680823 2.790085 0.000000\n-9.680823 2.790085 0.000000\n0.000000 0.381520 6.869880\nBa Y Cl\n2 2 10\ndirect\n0.328318 0.671682 0.750000 Ba\n0.671682 0.328318 0.250000 Ba\n0.076232 0.923768 0.750000 Y\n0.923768 0.076232 0.250000 Y\n0.727284 0.790498 0.595389 Cl\n0.790498 0.727284 0.095389 Cl\n0.805496 0.179710 0.999858 Cl\n0.626717 0.373283 0.750000 Cl\n0.820290 0.194504 0.500142 Cl\n0.179710 0.805496 0.499858 Cl\n0.373283 0.626717 0.250000 Cl\n0.194504 0.820290 0.000142 Cl\n0.209502 0.272716 0.904611 Cl\n0.272716 0.209502 0.404611 Cl\n",
"nsites": 14,
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"elements": [
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"Y",
"Cl"
],
"chemical_system": "Ba-Cl-Y",
"density": 3.610866709993428,
"density_atomic": 0.037724124974854834,
"volume": 371.1153011324121,
"volume_molar": 15.96363272577981,
"formula_full": "Ba2 Y2 Cl10",
"formula_reduced": "BaYCl5",
"formula_anonymous": "ABC5",
"energy": -74.5081351,
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"updated_at": "2021-11-28T01:36:59.988000Z",
"spacegroup": 15
},
{
"id": "mp-1343472",
"created_at": "2022-09-04T14:45:21.411331Z",
"structure_string": "Mg4 Ni8 O16\n1.0\n2.896973 0.000000 0.000000\n0.000000 8.659506 0.000000\n0.000000 0.000000 10.187092\nMg Ni O\n4 8 16\ndirect\n0.250000 0.744510 0.839214 Mg\n0.750000 0.255490 0.160786 Mg\n0.250000 0.244510 0.660786 Mg\n0.750000 0.755490 0.339214 Mg\n0.750000 0.913898 0.600000 Ni\n0.250000 0.586102 0.100000 Ni\n0.750000 0.413898 0.900000 Ni\n0.250000 0.086102 0.400000 Ni\n0.250000 0.060614 0.884668 Ni\n0.750000 0.939386 0.115332 Ni\n0.250000 0.560614 0.615332 Ni\n0.750000 0.439386 0.384668 Ni\n0.750000 0.404321 0.574812 O\n0.250000 0.595679 0.425188 O\n0.750000 0.904321 0.925188 O\n0.250000 0.095679 0.074812 O\n0.750000 0.527211 0.212618 O\n0.250000 0.472789 0.787382 O\n0.750000 0.027211 0.287382 O\n0.250000 0.972789 0.712618 O\n0.750000 0.121316 0.532508 O\n0.250000 0.878684 0.467492 O\n0.750000 0.621316 0.967492 O\n0.250000 0.378684 0.032508 O\n0.250000 0.288624 0.322732 O\n0.750000 0.711376 0.677268 O\n0.750000 0.211376 0.822732 O\n0.250000 0.788624 0.177268 O\n",
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"formula_full": "Mg4 Ni8 O16",
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{
"id": "mp-764918",
"created_at": "2022-09-04T14:45:20.736009Z",
"structure_string": "Mn2 Fe3 Ni1 P6 O24\n1.0\n7.403831 -4.339332 0.000000\n7.403831 4.339332 0.000000\n4.860580 0.000000 7.072573\nMn Fe Ni P O\n2 3 1 6 24\ndirect\n0.000916 0.000916 0.000916 Mn\n0.500341 0.500341 0.500341 Mn\n0.854672 0.854672 0.854672 Fe\n0.646194 0.646194 0.646194 Fe\n0.354508 0.354508 0.354508 Fe\n0.143435 0.143435 0.143435 Ni\n0.954453 0.249913 0.545343 P\n0.545343 0.954453 0.249913 P\n0.249913 0.545343 0.954453 P\n0.750372 0.454195 0.045981 P\n0.454195 0.045981 0.750372 P\n0.045981 0.750372 0.454195 P\n0.891287 0.680775 0.496756 O\n0.680775 0.496756 0.891287 O\n0.940978 0.090297 0.743582 O\n0.496756 0.891287 0.680775 O\n0.987442 0.184951 0.392885 O\n0.756414 0.409653 0.564029 O\n0.743582 0.940978 0.090297 O\n0.564029 0.756414 0.409653 O\n0.819059 0.608874 0.004129 O\n0.409653 0.564029 0.756414 O\n0.908494 0.257239 0.058208 O\n0.608874 0.004129 0.819059 O\n0.392885 0.987442 0.184951 O\n0.090297 0.743582 0.940978 O\n0.590443 0.440788 0.242699 O\n0.184951 0.392885 0.987442 O\n0.440788 0.242699 0.590443 O\n0.257239 0.058208 0.908494 O\n0.242699 0.590443 0.440788 O\n0.004129 0.819059 0.608874 O\n0.504070 0.109831 0.316798 O\n0.058208 0.908494 0.257239 O\n0.316798 0.504070 0.109831 O\n0.109831 0.316798 0.504070 O\n",
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"formula_full": "Mn2 Fe3 Ni1 P6 O24",
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{
"id": "mp-1206663",
"created_at": "2022-09-04T14:45:21.430057Z",
"structure_string": "Gd2 Br2 O4\n1.0\n3.832518 0.000000 0.000000\n0.000000 6.063995 0.000000\n0.000000 2.973716 6.260639\nGd Br O\n2 2 4\ndirect\n0.250000 0.203894 0.596981 Gd\n0.750000 0.796106 0.403019 Gd\n0.250000 0.743417 0.041097 Br\n0.750000 0.256583 0.958903 Br\n0.250000 0.597729 0.576827 O\n0.750000 0.402271 0.423173 O\n0.250000 0.039252 0.352031 O\n0.750000 0.960748 0.647969 O\n",
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"volume": 145.49956673012983,
"volume_molar": 10.952735892098183,
"formula_full": "Gd2 Br2 O4",
"formula_reduced": "GdBrO2",
"formula_anonymous": "ABC2",
"energy": -67.38632454,
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{
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{
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}