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{
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"structure_string": "Te2 Mo2 W2 Se2 S4\n1.0\n1.653094 -2.863243 0.000000\n1.653094 2.863243 0.000000\n0.000000 0.000000 37.641178\nTe Mo W Se S\n2 2 2 2 4\ndirect\n0.333333 0.666667 0.708374 Te\n0.333333 0.666667 0.606755 Te\n0.333333 0.666667 0.093914 Mo\n0.666667 0.333333 0.657575 Mo\n0.333333 0.666667 0.469630 W\n0.666667 0.333333 0.281792 W\n0.333333 0.666667 0.326683 Se\n0.333333 0.666667 0.236907 Se\n0.666667 0.333333 0.053316 S\n0.666667 0.333333 0.428889 S\n0.666667 0.333333 0.134515 S\n0.666667 0.333333 0.510397 S\n",
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{
"id": "mp-754011",
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"structure_string": "Li2 Bi6 O12\n1.0\n4.625035 -4.886329 0.000000\n4.625035 4.886329 0.000000\n-0.537351 0.000000 6.706595\nLi Bi O\n2 6 12\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.500000 0.500000 Li\n0.565905 0.083826 0.257636 Bi\n0.083826 0.257636 0.565905 Bi\n0.742364 0.434095 0.916174 Bi\n0.257636 0.565905 0.083826 Bi\n0.916174 0.742364 0.434095 Bi\n0.434095 0.916174 0.742364 Bi\n0.680155 0.088775 0.921853 O\n0.911225 0.078147 0.319845 O\n0.405197 0.188770 0.530132 O\n0.078147 0.319845 0.911225 O\n0.530132 0.405197 0.188770 O\n0.811230 0.469868 0.594803 O\n0.188770 0.530132 0.405197 O\n0.469868 0.594803 0.811230 O\n0.921853 0.680155 0.088775 O\n0.594803 0.811230 0.469868 O\n0.088775 0.921853 0.680155 O\n0.319845 0.911225 0.078147 O\n",
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{
"id": "mp-761893",
"created_at": "2022-09-04T14:43:06.436277Z",
"structure_string": "Li4 Cu6 F14\n1.0\n3.062251 0.000000 0.000000\n0.000000 10.190126 0.000000\n0.000000 0.000000 10.786923\nLi Cu F\n4 6 14\ndirect\n0.500000 0.750092 0.850393 Li\n0.500000 0.749908 0.350393 Li\n0.500000 0.250092 0.649607 Li\n0.500000 0.249908 0.149607 Li\n0.000000 0.500000 0.500000 Cu\n0.000000 0.540806 0.134277 Cu\n0.000000 0.959194 0.634277 Cu\n0.000000 0.000000 0.000000 Cu\n0.000000 0.040806 0.365723 Cu\n0.000000 0.459194 0.865723 Cu\n0.500000 0.500000 0.000000 F\n0.500000 0.624278 0.488916 F\n0.500000 0.620671 0.222086 F\n0.000000 0.655170 0.835124 F\n0.000000 0.844830 0.335124 F\n0.500000 0.879329 0.722086 F\n0.500000 0.875722 0.988916 F\n0.500000 0.000000 0.500000 F\n0.500000 0.124278 0.011084 F\n0.500000 0.120671 0.277914 F\n0.000000 0.155170 0.664876 F\n0.000000 0.344830 0.164876 F\n0.500000 0.379329 0.777914 F\n0.500000 0.375722 0.511084 F\n",
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{
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"created_at": "2022-09-04T14:43:06.438500Z",
"structure_string": "Li1 Tm1 Pt2\n1.0\n0.000000 3.269164 3.269164\n3.269164 0.000000 3.269164\n3.269164 3.269164 0.000000\nLi Tm Pt\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Tm\n0.250000 0.250000 0.250000 Pt\n0.750000 0.750000 0.750000 Pt\n",
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{
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"structure_string": "Th6 Fe24 P12\n1.0\n3.717123 0.000000 0.000000\n0.000000 10.730299 0.000000\n0.000000 0.000000 14.256280\nTh Fe P\n6 24 12\ndirect\n0.500000 0.376789 0.225891 Th\n0.500000 0.623211 0.774109 Th\n0.000000 0.876789 0.274109 Th\n0.000000 0.123211 0.725891 Th\n0.500000 0.500000 0.500000 Th\n0.000000 0.000000 0.000000 Th\n0.000000 0.077739 0.445098 Fe\n0.500000 0.577739 0.054902 Fe\n0.000000 0.593316 0.946762 Fe\n0.000000 0.406684 0.053238 Fe\n0.500000 0.093316 0.553238 Fe\n0.500000 0.422261 0.945098 Fe\n0.000000 0.261302 0.536673 Fe\n0.000000 0.738698 0.463327 Fe\n0.500000 0.761302 0.963327 Fe\n0.500000 0.238698 0.036673 Fe\n0.000000 0.430837 0.673978 Fe\n0.000000 0.569163 0.326022 Fe\n0.500000 0.930837 0.826022 Fe\n0.500000 0.069163 0.173978 Fe\n0.000000 0.822683 0.710888 Fe\n0.000000 0.177317 0.289112 Fe\n0.500000 0.322683 0.789112 Fe\n0.500000 0.677317 0.210888 Fe\n0.500000 0.235461 0.421047 Fe\n0.500000 0.764539 0.578953 Fe\n0.000000 0.735461 0.078953 Fe\n0.000000 0.264539 0.921047 Fe\n0.500000 0.906684 0.446762 Fe\n0.000000 0.922261 0.554902 Fe\n0.500000 0.849840 0.114271 P\n0.500000 0.150160 0.885729 P\n0.000000 0.349840 0.385729 P\n0.000000 0.650160 0.614271 P\n0.500000 0.704146 0.368083 P\n0.500000 0.295854 0.631917 P\n0.500000 0.070064 0.335040 P\n0.500000 0.929936 0.664960 P\n0.000000 0.570064 0.164960 P\n0.000000 0.429936 0.835040 P\n0.000000 0.204146 0.131917 P\n0.000000 0.795854 0.868083 P\n",
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{
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"elements": [
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],
"chemical_system": "Na-O-P-Si-Zr",
"density": 3.12554211695662,
"density_atomic": 0.07095384721207855,
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"volume_molar": 8.487405541238708,
"formula_full": "Na12 Zr8 Si8 P4 O48",
"formula_reduced": "Na3Zr2Si2PO12",
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"energy_uncorrected": -208.74922275,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:36:01.723000Z",
"spacegroup": 1
},
{
"id": "mp-866894",
"created_at": "2022-09-04T14:43:10.205822Z",
"structure_string": "Ca1 Sn1 S3\n1.0\n3.629051 -4.399845 0.000000\n3.629051 4.399845 0.000000\n0.000000 0.000000 4.120080\nCa Sn S\n1 1 3\ndirect\n0.743874 0.256126 0.000000 Ca\n0.108255 0.891745 0.500000 Sn\n0.536207 0.463793 0.500000 S\n0.557308 0.925645 0.500000 S\n0.074355 0.442692 0.500000 S\n",
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],
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"formula_full": "Ca1 Sn1 S3",
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"updated_at": "2021-11-28T01:36:04.520000Z",
"spacegroup": 38
},
{
"id": "mp-1219304",
"created_at": "2022-09-04T14:43:06.454682Z",
"structure_string": "Si6 Ni1 Mo9\n1.0\n-4.800650 4.800650 2.465546\n4.800650 -4.800650 2.465546\n4.800650 4.800650 -2.465546\nSi Ni Mo\n6 1 9\ndirect\n0.610955 0.932046 0.000000 Si\n0.932046 0.610955 0.000000 Si\n0.067954 0.067954 0.678909 Si\n0.389045 0.389045 0.321091 Si\n0.500000 0.000000 0.500000 Si\n0.000000 0.500000 0.500000 Si\n0.000000 0.000000 0.000000 Ni\n0.670630 0.473039 0.646559 Mo\n0.826480 0.024071 0.353441 Mo\n0.173520 0.526961 0.197591 Mo\n0.329370 0.975929 0.802409 Mo\n0.975929 0.329370 0.802409 Mo\n0.526961 0.173520 0.197591 Mo\n0.024071 0.826480 0.353441 Mo\n0.473039 0.670630 0.646559 Mo\n0.500000 0.500000 0.000000 Mo\n",
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"elements": [
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],
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"density": 7.9683397381833405,
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"volume": 227.2862635549327,
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{
"id": "mp-1094502",
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"structure_string": "Mg4 Ti2\n1.0\n1.500201 -8.077701 0.000000\n1.500201 8.077701 0.000000\n0.000000 0.000000 5.083847\nMg Ti\n4 2\ndirect\n0.555206 0.444794 0.250000 Mg\n0.222349 0.777651 0.250000 Mg\n0.777651 0.222349 0.750000 Mg\n0.444794 0.555206 0.750000 Mg\n0.891936 0.108064 0.250000 Ti\n0.108064 0.891936 0.750000 Ti\n",
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"elements": [
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],
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]
}