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{
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{
"id": "mp-1103526",
"created_at": "2022-09-04T14:42:52.066320Z",
"structure_string": "Zn4 Si2 O9\n1.0\n0.000000 0.000000 -5.191741\n-4.200999 5.457390 -2.595871\n4.200999 5.457390 -2.595871\nZn Si O\n4 2 9\ndirect\n0.154403 0.634301 0.046610 Zn\n0.835314 0.365699 0.953390 Zn\n0.154403 0.046610 0.634301 Zn\n0.835314 0.953390 0.365699 Zn\n0.629423 0.854461 0.854461 Si\n0.338345 0.145539 0.145539 Si\n0.560820 0.633160 0.956462 O\n0.150441 0.366840 0.043538 O\n0.560820 0.956462 0.633160 O\n0.150441 0.043538 0.366840 O\n0.962160 0.834357 0.834357 O\n0.630875 0.165643 0.165643 O\n0.946150 0.700590 0.299410 O\n0.946150 0.299410 0.700590 O\n0.400441 0.000000 0.000000 O\n",
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"formula_full": "Zn4 Si2 O9",
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{
"id": "mp-867172",
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"structure_string": "Sr1 Mg1 Tl2\n1.0\n0.000000 3.886229 3.886229\n3.886229 0.000000 3.886229\n3.886229 3.886229 0.000000\nSr Mg Tl\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Sr\n0.500000 0.500000 0.500000 Mg\n0.250000 0.250000 0.250000 Tl\n0.750000 0.750000 0.750000 Tl\n",
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"formula_full": "Sr1 Mg1 Tl2",
"formula_reduced": "SrMgTl2",
"formula_anonymous": "ABC2",
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"updated_at": "2021-11-28T01:35:52.431000Z",
"spacegroup": 225
},
{
"id": "mp-1201554",
"created_at": "2022-09-04T14:42:51.992184Z",
"structure_string": "Ba2 Yb12 Si14 O48\n1.0\n27.906554 0.000000 0.000000\n0.000000 5.665680 0.000000\n0.000000 2.011753 6.753790\nBa Yb Si O\n2 12 14 48\ndirect\n0.750000 0.712949 0.911559 Ba\n0.250000 0.287051 0.088441 Ba\n0.687406 0.111973 0.240601 Yb\n0.187406 0.888027 0.759399 Yb\n0.312594 0.888027 0.759399 Yb\n0.812594 0.111973 0.240601 Yb\n0.600722 0.782901 0.591720 Yb\n0.100722 0.217099 0.408280 Yb\n0.399278 0.217099 0.408280 Yb\n0.899278 0.782901 0.591720 Yb\n0.542379 0.181602 0.818231 Yb\n0.042379 0.818398 0.181769 Yb\n0.457621 0.818398 0.181769 Yb\n0.957621 0.181602 0.818231 Yb\n0.473615 0.722073 0.701856 Si\n0.973615 0.277927 0.298144 Si\n0.526385 0.277927 0.298144 Si\n0.026385 0.722073 0.701856 Si\n0.610983 0.680485 0.113503 Si\n0.110983 0.319515 0.886497 Si\n0.389017 0.319515 0.886497 Si\n0.889017 0.680485 0.113503 Si\n0.669740 0.251621 0.696854 Si\n0.169740 0.748379 0.303146 Si\n0.330260 0.748379 0.303146 Si\n0.830260 0.251621 0.696854 Si\n0.750000 0.546434 0.423605 Si\n0.250000 0.453566 0.576395 Si\n0.450512 0.879617 0.491445 O\n0.950512 0.120383 0.508555 O\n0.549488 0.120383 0.508555 O\n0.049488 0.879617 0.491445 O\n0.524650 0.593921 0.674884 O\n0.024650 0.406079 0.325116 O\n0.475350 0.406079 0.325116 O\n0.975350 0.593921 0.674884 O\n0.434985 0.497994 0.795576 O\n0.934985 0.502006 0.204424 O\n0.565015 0.502006 0.204424 O\n0.065015 0.497994 0.795576 O\n0.480985 0.885503 0.855720 O\n0.980985 0.114497 0.144280 O\n0.519015 0.114497 0.144280 O\n0.019015 0.885503 0.855720 O\n0.658992 0.520338 0.095532 O\n0.158992 0.479662 0.904468 O\n0.341008 0.479662 0.904468 O\n0.841008 0.520338 0.095532 O\n0.593968 0.848531 0.897608 O\n0.093968 0.151469 0.102392 O\n0.406032 0.151469 0.102392 O\n0.906032 0.848531 0.897608 O\n0.624912 0.835951 0.267038 O\n0.124912 0.164049 0.732962 O\n0.375088 0.164049 0.732962 O\n0.875088 0.835951 0.267038 O\n0.697168 0.128733 0.908196 O\n0.197168 0.871267 0.091804 O\n0.302832 0.871267 0.091804 O\n0.802832 0.128733 0.908196 O\n0.618015 0.367856 0.731794 O\n0.118015 0.632144 0.268206 O\n0.381985 0.632144 0.268206 O\n0.881985 0.367856 0.731794 O\n0.665603 0.059242 0.565461 O\n0.165603 0.940758 0.434539 O\n0.334397 0.940758 0.434539 O\n0.834397 0.059242 0.565461 O\n0.703436 0.497038 0.579156 O\n0.203436 0.502962 0.420844 O\n0.296564 0.502962 0.420844 O\n0.796564 0.497038 0.579156 O\n0.750000 0.360258 0.285271 O\n0.250000 0.639742 0.714729 O\n0.750000 0.830673 0.290254 O\n0.250000 0.169327 0.709746 O\n",
"nsites": 76,
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"elements": [
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"Yb",
"Si",
"O"
],
"chemical_system": "Ba-O-Si-Yb",
"density": 5.46179212786056,
"density_atomic": 0.071171773218928,
"volume": 1067.839068252805,
"volume_molar": 8.461417339533735,
"formula_full": "Ba2 Yb12 Si14 O48",
"formula_reduced": "BaYb6Si7O24",
"formula_anonymous": "AB6C7D24",
"energy": -575.10010548,
"energy_per_atom": -7.567106651052632,
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"updated_at": "2021-11-28T01:35:55.959000Z",
"spacegroup": 11
},
{
"id": "mp-777476",
"created_at": "2022-09-04T14:42:52.000031Z",
"structure_string": "Cr2 Fe4 P6 O24\n1.0\n7.225212 -4.307152 0.000000\n7.225212 4.307152 0.000000\n4.657597 0.000000 7.004430\nCr Fe P O\n2 4 6 24\ndirect\n0.000000 0.000000 0.000000 Cr\n0.500000 0.500000 0.500000 Cr\n0.146110 0.146110 0.146110 Fe\n0.353890 0.353890 0.353890 Fe\n0.646110 0.646110 0.646110 Fe\n0.853890 0.853890 0.853890 Fe\n0.750000 0.048400 0.451600 P\n0.048400 0.451600 0.750000 P\n0.451600 0.750000 0.048400 P\n0.548400 0.250000 0.951600 P\n0.951600 0.548400 0.250000 P\n0.250000 0.951600 0.548400 P\n0.324675 0.105481 0.504953 O\n0.504953 0.324675 0.105481 O\n0.905172 0.063003 0.248103 O\n0.105481 0.504953 0.324675 O\n0.824675 0.004953 0.605481 O\n0.594828 0.251897 0.436997 O\n0.063003 0.248103 0.905172 O\n0.251897 0.436997 0.594828 O\n0.394519 0.175325 0.995047 O\n0.436997 0.594828 0.251897 O\n0.751897 0.094828 0.936997 O\n0.995047 0.394519 0.175325 O\n0.004953 0.605481 0.824675 O\n0.248103 0.905172 0.063003 O\n0.563003 0.405172 0.748103 O\n0.605481 0.824675 0.004953 O\n0.748103 0.563003 0.405172 O\n0.936997 0.751897 0.094828 O\n0.405172 0.748103 0.563003 O\n0.175325 0.995047 0.394519 O\n0.894519 0.495047 0.675325 O\n0.094828 0.936997 0.751897 O\n0.495047 0.675325 0.894519 O\n0.675325 0.894519 0.495047 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
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"P",
"O"
],
"chemical_system": "Cr-Fe-O-P",
"density": 3.4173932275832786,
"density_atomic": 0.0825769642025976,
"volume": 435.95693239189774,
"volume_molar": 7.2927611448939205,
"formula_full": "Cr2 Fe4 P6 O24",
"formula_reduced": "CrFe2(PO4)3",
"formula_anonymous": "AB2C3D12",
"energy": -290.09463664,
"energy_per_atom": -8.05818435111111,
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"updated_at": "2021-11-28T01:36:02.064000Z",
"spacegroup": 167
},
{
"id": "mp-1042021",
"created_at": "2022-09-04T14:42:52.109681Z",
"structure_string": "Ca4 Fe4 P8 O28\n1.0\n6.217950 -0.037324 0.190653\n2.372337 6.123040 8.136101\n-2.369988 -6.105250 6.472567\nCa Fe P O\n4 4 8 28\ndirect\n0.303563 0.673893 0.968386 Ca\n0.303560 0.173865 0.468410 Ca\n0.696477 0.326095 0.031639 Ca\n0.696562 0.826126 0.531688 Ca\n0.254868 0.661586 0.531519 Fe\n0.745358 0.338578 0.468533 Fe\n0.254936 0.161632 0.031518 Fe\n0.745171 0.838338 0.968481 Fe\n0.167756 0.389121 0.730020 P\n0.167761 0.889140 0.230084 P\n0.832235 0.610946 0.270011 P\n0.832251 0.110851 0.769920 P\n0.235634 0.417926 0.200255 P\n0.235768 0.917937 0.700290 P\n0.764344 0.582059 0.799749 P\n0.764262 0.082023 0.299711 P\n0.083673 0.823876 0.093448 O\n0.083667 0.323891 0.593402 O\n0.916353 0.176083 0.906563 O\n0.916324 0.676087 0.406671 O\n0.255047 0.508165 0.690221 O\n0.255082 0.008169 0.190500 O\n0.744679 0.491973 0.309656 O\n0.744727 0.991829 0.809430 O\n0.334704 0.284140 0.863768 O\n0.334683 0.784174 0.363858 O\n0.665312 0.715888 0.136219 O\n0.665366 0.215824 0.636142 O\n0.636693 0.540985 0.910693 O\n0.636701 0.040902 0.410641 O\n0.363236 0.459028 0.089321 O\n0.363345 0.959014 0.589313 O\n0.100390 0.318159 0.146747 O\n0.100667 0.818143 0.646773 O\n0.899586 0.681827 0.853212 O\n0.899304 0.181859 0.353209 O\n0.058248 0.556324 0.207957 O\n0.058361 0.056299 0.707925 O\n0.941666 0.443656 0.792051 O\n0.941637 0.943650 0.292101 O\n0.608331 0.137876 0.138328 O\n0.608450 0.637884 0.638386 O\n0.391579 0.362091 0.361606 O\n0.391689 0.862092 0.861648 O\n",
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"volume": 556.59038363695,
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"formula_full": "Ca4 Fe4 P8 O28",
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{
"id": "mp-1213994",
"created_at": "2022-09-04T14:42:52.716026Z",
"structure_string": "Ca2 H12 Pt2 O12\n1.0\n2.992252 -5.182733 0.000000\n2.992252 5.182733 0.000000\n0.000000 0.000000 10.410897\nCa H Pt O\n2 12 2 12\ndirect\n0.666667 0.333333 0.750000 Ca\n0.333333 0.666667 0.250000 Ca\n0.239826 0.335946 0.652492 H\n0.760174 0.664054 0.347508 H\n0.664054 0.903880 0.652492 H\n0.239826 0.903880 0.847508 H\n0.335946 0.096120 0.347508 H\n0.760174 0.096120 0.152492 H\n0.096120 0.760174 0.652492 H\n0.664054 0.760174 0.847508 H\n0.903880 0.239826 0.347508 H\n0.335946 0.239826 0.152492 H\n0.096120 0.335946 0.847508 H\n0.903880 0.664054 0.152492 H\n0.000000 0.000000 0.500000 Pt\n0.000000 0.000000 0.000000 Pt\n0.767135 0.074276 0.613284 O\n0.232865 0.925724 0.386716 O\n0.925724 0.692860 0.613284 O\n0.767135 0.692860 0.886716 O\n0.074276 0.307140 0.386716 O\n0.232865 0.307140 0.113284 O\n0.307140 0.232865 0.613284 O\n0.925724 0.232865 0.886716 O\n0.692860 0.767135 0.386716 O\n0.074276 0.767135 0.113284 O\n0.307140 0.074276 0.886716 O\n0.692860 0.925724 0.113284 O\n",
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"volume": 322.9052805352605,
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"formula_full": "Ca2 H12 Pt2 O12",
"formula_reduced": "CaH6PtO6",
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"energy": -155.38341507,
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{
"id": "mp-1039782",
"created_at": "2022-09-04T14:42:52.753989Z",
"structure_string": "Na1 Mg30 W1 O32\n1.0\n8.554952 0.000000 0.000000\n0.000000 8.554952 0.000000\n0.000000 0.000000 8.587196\nNa Mg W O\n1 30 1 32\ndirect\n0.000000 0.000000 0.000000 Na\n0.000000 0.500000 0.000000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.000000 0.252592 0.243051 Mg\n0.000000 0.252592 0.756949 Mg\n0.000000 0.747408 0.243051 Mg\n0.000000 0.747408 0.756949 Mg\n0.500000 0.249984 0.248686 Mg\n0.500000 0.249984 0.751314 Mg\n0.500000 0.750016 0.248686 Mg\n0.500000 0.750016 0.751314 Mg\n0.252592 0.000000 0.243051 Mg\n0.252592 0.000000 0.756949 Mg\n0.249984 0.500000 0.248686 Mg\n0.249984 0.500000 0.751314 Mg\n0.747408 0.000000 0.243051 Mg\n0.747408 0.000000 0.756949 Mg\n0.750016 0.500000 0.248686 Mg\n0.750016 0.500000 0.751314 Mg\n0.249127 0.249127 0.000000 Mg\n0.253696 0.253696 0.500000 Mg\n0.249127 0.750873 0.000000 Mg\n0.253696 0.746304 0.500000 Mg\n0.750873 0.249127 0.000000 Mg\n0.746304 0.253696 0.500000 Mg\n0.750873 0.750873 0.000000 Mg\n0.746304 0.746304 0.500000 Mg\n0.000000 0.000000 0.500000 W\n0.263837 0.000000 0.000000 O\n0.254746 0.000000 0.500000 O\n0.252285 0.500000 0.000000 O\n0.250437 0.500000 0.500000 O\n0.736163 0.000000 0.000000 O\n0.745254 0.000000 0.500000 O\n0.747715 0.500000 0.000000 O\n0.749563 0.500000 0.500000 O\n0.249360 0.249360 0.251137 O\n0.249360 0.249360 0.748863 O\n0.249360 0.750640 0.251137 O\n0.249360 0.750640 0.748863 O\n0.750640 0.249360 0.251137 O\n0.750640 0.249360 0.748863 O\n0.750640 0.750640 0.251137 O\n0.750640 0.750640 0.748863 O\n0.000000 0.000000 0.253141 O\n0.000000 0.000000 0.746859 O\n0.000000 0.500000 0.253182 O\n0.000000 0.500000 0.746818 O\n0.500000 0.000000 0.253182 O\n0.500000 0.000000 0.746818 O\n0.500000 0.500000 0.251319 O\n0.500000 0.500000 0.748681 O\n0.000000 0.263837 0.000000 O\n0.000000 0.254746 0.500000 O\n0.000000 0.736163 0.000000 O\n0.000000 0.745254 0.500000 O\n0.500000 0.252285 0.000000 O\n0.500000 0.250437 0.500000 O\n0.500000 0.747715 0.000000 O\n0.500000 0.749563 0.500000 O\n",
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"formula_full": "Na1 Mg30 W1 O32",
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},
{
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"structure_string": "Ta2 Nb1 Ru1\n1.0\n0.000000 3.234890 3.234890\n3.234890 0.000000 3.234890\n3.234890 3.234890 0.000000\nTa Nb Ru\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Ta\n0.750000 0.750000 0.750000 Ta\n0.500000 0.500000 0.500000 Nb\n0.000000 0.000000 0.000000 Ru\n",
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