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{
"id": "mp-1198930",
"created_at": "2022-09-04T14:40:57.555317Z",
"structure_string": "Li4 Ga4 Se8 O24\n1.0\n-5.366974 5.366974 5.009729\n5.366974 -5.366974 5.009729\n5.366974 5.366974 -5.009729\nLi Ga Se O\n4 4 8 24\ndirect\n0.689228 0.875000 0.314228 Li\n0.560772 0.375000 0.685772 Li\n0.625000 0.310772 0.185772 Li\n0.125000 0.439228 0.814228 Li\n0.412674 0.875000 0.037674 Ga\n0.837326 0.375000 0.962326 Ga\n0.625000 0.587326 0.462326 Ga\n0.125000 0.162674 0.537674 Ga\n0.855770 0.134551 0.171752 Se\n0.287201 0.615449 0.221219 Se\n0.962799 0.684018 0.828248 Se\n0.394230 0.065982 0.778781 Se\n0.315982 0.144230 0.278781 Se\n0.384551 0.605770 0.671752 Se\n0.865449 0.037201 0.721219 Se\n0.934018 0.712799 0.328248 Se\n0.680242 0.047701 0.220977 O\n0.423276 0.702299 0.132541 O\n0.826724 0.459265 0.779023 O\n0.569758 0.290735 0.867459 O\n0.540735 0.319758 0.367459 O\n0.297701 0.430242 0.720977 O\n0.952299 0.173276 0.632541 O\n0.709265 0.576724 0.279023 O\n0.840219 0.316096 0.158455 O\n0.092359 0.433904 0.024123 O\n0.157641 0.681764 0.841544 O\n0.409781 0.068236 0.975877 O\n0.318236 0.159781 0.475877 O\n0.566096 0.590219 0.658455 O\n0.683904 0.842359 0.524123 O\n0.931764 0.907641 0.341544 O\n0.042609 0.255048 0.377559 O\n0.372510 0.494952 0.287560 O\n0.877490 0.665050 0.622441 O\n0.207391 0.084950 0.712440 O\n0.334950 0.957391 0.212440 O\n0.505048 0.792609 0.877559 O\n0.744952 0.122510 0.787560 O\n0.915050 0.627490 0.122441 O\n",
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"volume": 577.2091507498374,
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"formula_full": "Li4 Ga4 Se8 O24",
"formula_reduced": "LiGa(SeO3)2",
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"spacegroup": 122
},
{
"id": "mp-28695",
"created_at": "2022-09-04T14:40:57.559810Z",
"structure_string": "K4 Si4 H12\n1.0\n5.421335 0.000000 0.000000\n0.000000 6.899657 0.000000\n0.000000 0.000000 8.890044\nK Si H\n4 4 12\ndirect\n0.250000 0.344424 0.684527 K\n0.750000 0.655576 0.315473 K\n0.750000 0.844424 0.815473 K\n0.250000 0.155576 0.184527 K\n0.250000 0.850204 0.548512 Si\n0.750000 0.149796 0.451488 Si\n0.750000 0.350204 0.951488 Si\n0.250000 0.649796 0.048512 Si\n0.956960 0.300166 0.418505 H\n0.456960 0.699834 0.581495 H\n0.043040 0.800166 0.081495 H\n0.543040 0.199834 0.918505 H\n0.043040 0.699834 0.581495 H\n0.543040 0.300166 0.418505 H\n0.956960 0.199834 0.918505 H\n0.456960 0.800166 0.081495 H\n0.250000 0.692732 0.878193 H\n0.750000 0.307268 0.121807 H\n0.750000 0.192732 0.621807 H\n0.250000 0.807268 0.378193 H\n",
"nsites": 20,
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"elements": [
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"chemical_system": "H-K-Si",
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"volume": 332.5352249563117,
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"formula_full": "K4 Si4 H12",
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"spacegroup": 62
},
{
"id": "mp-556961",
"created_at": "2022-09-04T14:40:57.562219Z",
"structure_string": "Si8 O16\n1.0\n7.302859 0.000000 0.000000\n0.000000 7.317710 0.000000\n0.000000 0.000000 7.328925\nSi O\n8 16\ndirect\n0.998840 0.023946 0.016502 Si\n0.732725 0.755509 0.225325 Si\n0.267275 0.255509 0.274675 Si\n0.498840 0.476054 0.983498 Si\n0.001160 0.523946 0.483498 Si\n0.767275 0.244491 0.725325 Si\n0.501160 0.976054 0.516502 Si\n0.232725 0.744491 0.774675 Si\n0.671505 0.076035 0.617604 O\n0.828495 0.923965 0.117604 O\n0.132533 0.874559 0.922820 O\n0.079576 0.664957 0.635451 O\n0.632533 0.625441 0.077180 O\n0.579576 0.835043 0.364549 O\n0.613408 0.361052 0.833532 O\n0.113408 0.138948 0.166468 O\n0.328495 0.576035 0.882396 O\n0.867467 0.374559 0.577180 O\n0.420424 0.335043 0.135451 O\n0.171505 0.423965 0.382396 O\n0.386592 0.861052 0.666468 O\n0.920424 0.164957 0.864549 O\n0.886592 0.638948 0.333532 O\n0.367467 0.125441 0.422820 O\n",
"nsites": 24,
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"elements": [
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"density": 2.037941451532423,
"density_atomic": 0.06127775618260433,
"volume": 391.65924954042583,
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"formula_full": "Si8 O16",
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"spacegroup": 19
},
{
"id": "mp-9082",
"created_at": "2022-09-04T14:40:57.707607Z",
"structure_string": "Cs1 Sm1 S2\n1.0\n8.174543 -2.099793 0.000000\n8.174543 2.099793 0.000000\n7.635170 0.000000 3.596730\nCs Sm S\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Cs\n0.500000 0.500000 0.500000 Sm\n0.771787 0.771787 0.771787 S\n0.228213 0.228213 0.228213 S\n",
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"density": 4.6719203127671145,
"density_atomic": 0.03239531386934617,
"volume": 123.47464871408363,
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"formula_full": "Cs1 Sm1 S2",
"formula_reduced": "CsSmS2",
"formula_anonymous": "ABC2",
"energy": -22.11096701,
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"updated_at": "2021-11-28T01:34:59.420000Z",
"spacegroup": 166
},
{
"id": "mp-1191553",
"created_at": "2022-09-04T14:40:57.625194Z",
"structure_string": "Pu4 Tc4 B16\n1.0\n0.000000 0.000000 3.572444\n5.977636 0.000000 0.000000\n0.000000 11.556811 0.000000\nPu Tc B\n4 4 16\ndirect\n0.000000 0.626613 0.349912 Pu\n0.000000 0.373387 0.650088 Pu\n0.000000 0.126613 0.150088 Pu\n0.000000 0.873387 0.849912 Pu\n0.000000 0.635272 0.090551 Tc\n0.000000 0.364728 0.909449 Tc\n0.000000 0.135272 0.409449 Tc\n0.000000 0.864728 0.590551 Tc\n0.500000 0.786967 0.186675 B\n0.500000 0.213033 0.813325 B\n0.500000 0.286967 0.313325 B\n0.500000 0.713033 0.686675 B\n0.500000 0.864668 0.032012 B\n0.500000 0.135332 0.967988 B\n0.500000 0.364668 0.467988 B\n0.500000 0.635332 0.532012 B\n0.500000 0.886248 0.453411 B\n0.500000 0.113752 0.546589 B\n0.500000 0.386248 0.046589 B\n0.500000 0.613752 0.953411 B\n0.500000 0.974407 0.308240 B\n0.500000 0.025593 0.691760 B\n0.500000 0.474407 0.191760 B\n0.500000 0.525593 0.808240 B\n",
"nsites": 24,
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"elements": [
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],
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"density": 10.368407701000566,
"density_atomic": 0.0972474753466447,
"volume": 246.79303924806788,
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"formula_full": "Pu4 Tc4 B16",
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"updated_at": "2021-11-28T01:35:01.022000Z",
"spacegroup": 55
},
{
"id": "mp-4759",
"created_at": "2022-09-04T14:40:57.629186Z",
"structure_string": "Zr4 Te12 O32\n1.0\n-5.797416 5.797416 5.797416\n5.797416 -5.797416 5.797416\n5.797416 5.797416 -5.797416\nZr Te O\n4 12 32\ndirect\n0.500000 0.000000 0.000000 Zr\n0.000000 0.000000 0.500000 Zr\n0.000000 0.500000 0.000000 Zr\n0.500000 0.500000 0.500000 Zr\n0.551550 0.250000 0.801550 Te\n0.698450 0.948450 0.750000 Te\n0.250000 0.801550 0.551550 Te\n0.801550 0.551550 0.250000 Te\n0.750000 0.698450 0.948450 Te\n0.948450 0.750000 0.698450 Te\n0.448450 0.750000 0.198450 Te\n0.301550 0.051550 0.250000 Te\n0.750000 0.198450 0.448450 Te\n0.198450 0.448450 0.750000 Te\n0.250000 0.301550 0.051550 Te\n0.051550 0.250000 0.301550 Te\n0.545421 0.205332 0.969037 O\n0.763705 0.294668 0.840089 O\n0.954579 0.923616 0.659911 O\n0.576384 0.530963 0.736295 O\n0.530963 0.736295 0.576384 O\n0.969037 0.545421 0.205332 O\n0.294668 0.840089 0.763705 O\n0.659911 0.954579 0.923616 O\n0.205332 0.969037 0.545421 O\n0.840089 0.763705 0.294668 O\n0.923616 0.659911 0.954579 O\n0.736295 0.576384 0.530963 O\n0.454579 0.794668 0.030963 O\n0.236295 0.705332 0.159911 O\n0.045421 0.076384 0.340089 O\n0.423616 0.469037 0.263705 O\n0.168961 0.168961 0.168961 O\n0.331039 0.500000 0.000000 O\n0.000000 0.331039 0.500000 O\n0.500000 0.000000 0.331039 O\n0.831039 0.831039 0.831039 O\n0.668961 0.500000 0.000000 O\n0.000000 0.668961 0.500000 O\n0.500000 0.000000 0.668961 O\n0.263705 0.423616 0.469037 O\n0.076384 0.340089 0.045421 O\n0.159911 0.236295 0.705332 O\n0.794668 0.030963 0.454579 O\n0.340089 0.045421 0.076384 O\n0.705332 0.159911 0.236295 O\n0.030963 0.454579 0.794668 O\n0.469037 0.263705 0.423616 O\n",
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"volume": 779.4053555340836,
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"formula_full": "Zr4 Te12 O32",
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"formula_anonymous": "AB3C8",
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"updated_at": "2021-11-28T01:34:57.373000Z",
"spacegroup": 206
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{
"id": "mp-1080017",
"created_at": "2022-09-04T14:40:57.658197Z",
"structure_string": "Cs2 Na1 La1 Cl6\n1.0\n0.000000 5.579544 5.579544\n5.579544 0.000000 5.579544\n5.579544 5.579544 0.000000\nCs Na La Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 La\n0.751218 0.248782 0.248782 Cl\n0.248782 0.248782 0.751218 Cl\n0.248782 0.751218 0.751218 Cl\n0.248782 0.751218 0.248782 Cl\n0.751218 0.248782 0.751218 Cl\n0.751218 0.751218 0.248782 Cl\n",
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"elements": [
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"formula_full": "Cs2 Na1 La1 Cl6",
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"formula_anonymous": "ABC2D6",
"energy": -44.28293067,
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"spacegroup": 225
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{
"id": "mp-1196274",
"created_at": "2022-09-04T14:40:57.670648Z",
"structure_string": "Mg4 C6 Cl2 O30\n1.0\n13.593882 -3.560859 0.000000\n13.593882 3.560859 0.000000\n12.661131 0.000000 6.096649\nMg C Cl O\n4 6 2 30\ndirect\n0.194606 0.194606 0.194606 Mg\n0.694606 0.694606 0.694606 Mg\n0.805394 0.805394 0.805394 Mg\n0.305394 0.305394 0.305394 Mg\n0.250000 0.931529 0.568471 C\n0.568471 0.250000 0.931529 C\n0.931529 0.568471 0.250000 C\n0.068471 0.431529 0.750000 C\n0.750000 0.068471 0.431529 C\n0.431529 0.750000 0.068471 C\n0.000000 0.000000 0.000000 Cl\n0.500000 0.500000 0.500000 Cl\n0.750000 0.247830 0.252170 O\n0.252170 0.750000 0.247830 O\n0.247830 0.252170 0.750000 O\n0.752170 0.747830 0.250000 O\n0.250000 0.752170 0.747830 O\n0.747830 0.250000 0.752170 O\n0.682184 0.975679 0.511123 O\n0.511123 0.682184 0.975679 O\n0.975679 0.511123 0.682184 O\n0.011123 0.475679 0.182184 O\n0.182184 0.011123 0.475679 O\n0.475679 0.182184 0.011123 O\n0.317816 0.024321 0.488877 O\n0.488877 0.317816 0.024321 O\n0.024321 0.488877 0.317816 O\n0.988877 0.524321 0.817816 O\n0.817816 0.988877 0.524321 O\n0.524321 0.817816 0.988877 O\n0.124721 0.279245 0.606082 O\n0.606082 0.124721 0.279245 O\n0.279245 0.606082 0.124721 O\n0.106082 0.779245 0.624721 O\n0.624721 0.106082 0.779245 O\n0.779245 0.624721 0.106082 O\n0.875279 0.720755 0.393918 O\n0.393918 0.875279 0.720755 O\n0.720755 0.393918 0.875279 O\n0.893918 0.220755 0.375279 O\n0.375279 0.893918 0.220755 O\n0.220755 0.375279 0.893918 O\n",
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"formula_full": "Mg4 C6 Cl2 O30",
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{
"id": "mp-1189398",
"created_at": "2022-09-04T14:40:57.675286Z",
"structure_string": "K2 U2 Si2 O14\n1.0\n7.034742 0.000000 0.000000\n0.000000 6.764856 0.000000\n0.000000 1.724098 6.791517\nK U Si O\n2 2 2 14\ndirect\n0.052894 0.778794 0.559617 K\n0.552894 0.221206 0.440383 K\n0.742709 0.864880 0.023423 U\n0.242709 0.135120 0.976577 U\n0.741196 0.352155 0.927971 Si\n0.241196 0.647845 0.072029 Si\n0.757778 0.844278 0.289032 O\n0.257778 0.155722 0.710968 O\n0.233770 0.087606 0.245770 O\n0.733770 0.912394 0.754230 O\n0.422716 0.804927 0.042109 O\n0.922716 0.195073 0.957891 O\n0.567588 0.186081 0.995839 O\n0.067588 0.813919 0.004161 O\n0.755235 0.516867 0.064561 O\n0.255235 0.483133 0.935439 O\n0.220872 0.524102 0.306938 O\n0.720872 0.475898 0.693062 O\n0.966242 0.393748 0.333347 O\n0.466242 0.606252 0.666653 O\n",
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{
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