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{
"id": "mp-1105618",
"created_at": "2022-09-04T14:45:57.962939Z",
"structure_string": "K2 Be4 B2 O6 F4\n1.0\n13.180523 -2.225039 0.000000\n13.180523 2.225039 0.000000\n12.804909 0.000000 3.835533\nK Be B O F\n2 4 2 6 4\ndirect\n0.000000 0.000000 0.000000 K\n0.500000 0.500000 0.500000 K\n0.598082 0.598082 0.598082 Be\n0.098082 0.098082 0.098082 Be\n0.401918 0.401918 0.401918 Be\n0.901918 0.901918 0.901918 Be\n0.250000 0.250000 0.250000 B\n0.750000 0.750000 0.750000 B\n0.250000 0.559975 0.940025 O\n0.940025 0.250000 0.559975 O\n0.559975 0.940025 0.250000 O\n0.440025 0.059975 0.750000 O\n0.750000 0.440025 0.059975 O\n0.059975 0.750000 0.440025 O\n0.637439 0.637439 0.637439 F\n0.137439 0.137439 0.137439 F\n0.362561 0.362561 0.362561 F\n0.862561 0.862561 0.862561 F\n",
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{
"id": "mp-867673",
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"structure_string": "Na3 Pt12 O16\n1.0\n0.000000 5.744958 5.744958\n5.744958 0.000000 5.744958\n5.744958 5.744958 0.000000\nNa Pt O\n3 12 16\ndirect\n0.500000 0.500000 0.500000 Na\n0.750000 0.750000 0.750000 Na\n0.250000 0.250000 0.250000 Na\n0.875229 0.372223 0.124771 Pt\n0.627777 0.124771 0.372223 Pt\n0.875229 0.124771 0.627777 Pt\n0.875229 0.627777 0.372223 Pt\n0.372223 0.124771 0.875229 Pt\n0.627777 0.372223 0.875229 Pt\n0.372223 0.875229 0.627777 Pt\n0.124771 0.627777 0.875229 Pt\n0.372223 0.627777 0.124771 Pt\n0.627777 0.875229 0.124771 Pt\n0.124771 0.372223 0.627777 Pt\n0.124771 0.875229 0.372223 Pt\n0.624485 0.126545 0.624485 O\n0.873455 0.375515 0.375515 O\n0.870609 0.870609 0.388174 O\n0.375515 0.375515 0.873455 O\n0.870609 0.388174 0.870609 O\n0.611826 0.129391 0.129391 O\n0.129391 0.129391 0.129391 O\n0.624485 0.624485 0.624485 O\n0.129391 0.611826 0.129391 O\n0.870609 0.870609 0.870609 O\n0.388174 0.870609 0.870609 O\n0.624485 0.624485 0.126545 O\n0.375515 0.375515 0.375515 O\n0.129391 0.129391 0.611826 O\n0.375515 0.873455 0.375515 O\n0.126545 0.624485 0.624485 O\n",
"nsites": 31,
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"elements": [
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],
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"density": 11.673831283858913,
"density_atomic": 0.08174686833380493,
"volume": 379.21942004450483,
"volume_molar": 7.3668152465599155,
"formula_full": "Na3 Pt12 O16",
"formula_reduced": "Na3(Pt3O4)4",
"formula_anonymous": "A3B12C16",
"energy": -187.9922481,
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"spacegroup": 202
},
{
"id": "mp-775217",
"created_at": "2022-09-04T14:45:57.930277Z",
"structure_string": "Co1 Sb3 P6 O24\n1.0\n7.721032 -4.280337 0.000000\n7.721032 4.280337 0.000000\n5.348126 0.000000 7.023758\nCo Sb P O\n1 3 6 24\ndirect\n0.144083 0.144083 0.144083 Co\n0.856863 0.856863 0.856863 Sb\n0.643526 0.643526 0.643526 Sb\n0.356712 0.356712 0.356712 Sb\n0.529712 0.964883 0.247918 P\n0.247918 0.529712 0.964883 P\n0.964883 0.247918 0.529712 P\n0.040300 0.758306 0.454409 P\n0.758306 0.454409 0.040300 P\n0.454409 0.040300 0.758306 P\n0.485285 0.867929 0.724486 O\n0.867929 0.724486 0.485285 O\n0.719494 0.940322 0.076657 O\n0.724486 0.485285 0.867929 O\n0.559282 0.781392 0.423492 O\n0.361399 0.989946 0.223076 O\n0.076657 0.719494 0.940322 O\n0.423492 0.559282 0.781392 O\n0.781392 0.423492 0.559282 O\n0.014907 0.770809 0.636504 O\n0.060695 0.929913 0.278226 O\n0.770809 0.636504 0.014907 O\n0.223076 0.361399 0.989946 O\n0.940322 0.076657 0.719494 O\n0.989946 0.223076 0.361399 O\n0.217914 0.574247 0.443105 O\n0.574247 0.443105 0.217914 O\n0.929913 0.278226 0.060695 O\n0.636504 0.014907 0.770809 O\n0.443105 0.217914 0.574247 O\n0.274991 0.516441 0.132774 O\n0.278226 0.060695 0.929913 O\n0.132774 0.274991 0.516441 O\n0.516441 0.132774 0.274991 O\n",
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"elements": [
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],
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"density": 3.5555001743981562,
"density_atomic": 0.07323624450472281,
"volume": 464.2510034468989,
"volume_molar": 8.222896737436677,
"formula_full": "Co1 Sb3 P6 O24",
"formula_reduced": "CoSb3(PO4)6",
"formula_anonymous": "AB3C6D24",
"energy": -248.12875163,
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"updated_at": "2021-11-28T01:37:14.359000Z",
"spacegroup": 146
},
{
"id": "mp-11668",
"created_at": "2022-09-04T14:45:57.961868Z",
"structure_string": "Sm2 Zn6 Ge3\n1.0\n3.824691 -6.624560 0.000000\n3.824691 6.624560 0.000000\n0.000000 0.000000 4.076009\nSm Zn Ge\n2 6 3\ndirect\n0.666667 0.333333 0.000000 Sm\n0.333333 0.666667 0.000000 Sm\n0.713869 0.000000 0.500000 Zn\n0.000000 0.713869 0.500000 Zn\n0.190494 0.000000 0.000000 Zn\n0.809506 0.809506 0.000000 Zn\n0.286131 0.286131 0.500000 Zn\n0.000000 0.190494 0.000000 Zn\n0.385761 0.000000 0.500000 Ge\n0.614239 0.614239 0.500000 Ge\n0.000000 0.385761 0.500000 Ge\n",
"nsites": 11,
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"elements": [
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"Zn",
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"chemical_system": "Ge-Sm-Zn",
"density": 7.324766121447792,
"density_atomic": 0.053256689096788865,
"volume": 206.5468241934561,
"volume_molar": 11.307764080217874,
"formula_full": "Sm2 Zn6 Ge3",
"formula_reduced": "Sm2(Zn2Ge)3",
"formula_anonymous": "A2B3C6",
"energy": -35.36380012,
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"updated_at": "2021-11-28T01:37:13.010000Z",
"spacegroup": 189
},
{
"id": "mp-1097685",
"created_at": "2022-09-04T14:45:57.962550Z",
"structure_string": "Na1 Y1 In2\n1.0\n-6.202577 6.475940 8.950473\n6.202577 -6.475940 8.950473\n6.202577 6.475940 -8.950473\nNa Y In\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Na\n0.000000 0.500000 0.500000 Y\n0.000000 0.251564 0.251564 In\n0.000000 0.748436 0.748436 In\n",
"nsites": 4,
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"density": 0.3943656280090827,
"density_atomic": 0.0027814997962460025,
"volume": 1438.073087547417,
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"formula_full": "Na1 Y1 In2",
"formula_reduced": "NaYIn2",
"formula_anonymous": "ABC2",
"energy": -7.25419211,
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{
"id": "mp-760348",
"created_at": "2022-09-04T14:45:58.016452Z",
"structure_string": "Li10 Zn3 Ge4 O16\n1.0\n5.374190 0.000000 0.000000\n-0.169907 6.489134 0.000000\n-0.359356 -0.390753 11.043672\nLi Zn Ge O\n10 3 4 16\ndirect\n0.352130 0.742856 0.921714 Li\n0.853397 0.546868 0.825141 Li\n0.827318 0.264145 0.568012 Li\n0.176342 0.925904 0.509780 Li\n0.826708 0.034941 0.342896 Li\n0.390311 0.948043 0.185546 Li\n0.075837 0.201727 0.197522 Li\n0.374889 0.543136 0.169092 Li\n0.633196 0.257275 0.064745 Li\n0.010989 0.474499 0.055052 Li\n0.680160 0.028499 0.819736 Zn\n0.225036 0.496210 0.655502 Zn\n0.851671 0.548161 0.334681 Zn\n0.188840 0.239396 0.907377 Ge\n0.707531 0.762213 0.582288 Ge\n0.339876 0.275567 0.399923 Ge\n0.851976 0.808636 0.081170 Ge\n0.732850 0.777148 0.929208 O\n0.852768 0.262444 0.920304 O\n0.316327 0.016057 0.848645 O\n0.249206 0.477109 0.834751 O\n0.844939 0.546725 0.652137 O\n0.788138 0.004639 0.655908 O\n0.382682 0.720052 0.573948 O\n0.217140 0.246622 0.545829 O\n0.672248 0.298805 0.400285 O\n0.836851 0.796691 0.437450 O\n0.227325 0.042625 0.323499 O\n0.194378 0.458443 0.304722 O\n0.733649 0.574940 0.153811 O\n0.753443 0.030200 0.161762 O\n0.176964 0.755628 0.082428 O\n0.279316 0.284008 0.065108 O\n",
"nsites": 33,
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"elements": [
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],
"chemical_system": "Ge-Li-O-Zn",
"density": 3.5018060346090913,
"density_atomic": 0.08568418722617406,
"volume": 385.13523986511535,
"volume_molar": 7.028298866982086,
"formula_full": "Li10 Zn3 Ge4 O16",
"formula_reduced": "Li10Zn3(GeO4)4",
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"energy": -191.35832228,
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"spacegroup": 1
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{
"id": "mp-1193893",
"created_at": "2022-09-04T14:45:58.114875Z",
"structure_string": "Ca5 Ni17 Ge8\n1.0\n4.495447 -12.562999 0.000000\n4.495447 12.562999 0.000000\n0.000000 0.000000 4.031353\nCa Ni Ge\n5 17 8\ndirect\n0.817733 0.607528 0.000000 Ca\n0.607528 0.817733 0.000000 Ca\n0.179292 0.790974 0.500000 Ca\n0.790974 0.179292 0.500000 Ca\n0.218515 0.218515 0.500000 Ca\n0.381843 0.050111 0.000000 Ni\n0.050111 0.381843 0.000000 Ni\n0.672762 0.275069 0.000000 Ni\n0.275069 0.672762 0.000000 Ni\n0.450906 0.281868 0.000000 Ni\n0.281868 0.450906 0.000000 Ni\n0.011697 0.884205 0.500000 Ni\n0.884205 0.011697 0.500000 Ni\n0.310576 0.087923 0.500000 Ni\n0.087923 0.310576 0.500000 Ni\n0.516406 0.087426 0.500000 Ni\n0.087426 0.516406 0.500000 Ni\n0.844976 0.442500 0.500000 Ni\n0.442500 0.844976 0.500000 Ni\n0.572338 0.473760 0.500000 Ni\n0.473760 0.572338 0.500000 Ni\n0.926644 0.926644 0.000000 Ni\n0.156349 0.986714 0.000000 Ge\n0.986714 0.156349 0.000000 Ge\n0.481551 0.961025 0.000000 Ge\n0.961025 0.481551 0.000000 Ge\n0.590407 0.314860 0.500000 Ge\n0.314860 0.590407 0.500000 Ge\n0.482214 0.482214 0.000000 Ge\n0.758069 0.758069 0.500000 Ge\n",
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"formula_full": "Ca5 Ni17 Ge8",
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{
"id": "mp-768308",
"created_at": "2022-09-04T14:45:58.121038Z",
"structure_string": "La2 Ag2 O6\n1.0\n4.904244 -2.965414 0.000000\n4.904244 2.965414 0.000000\n3.111169 0.000000 4.813098\nLa Ag O\n2 2 6\ndirect\n0.257933 0.257933 0.257933 La\n0.757933 0.757933 0.757933 La\n0.997781 0.997781 0.997781 Ag\n0.497781 0.497781 0.497781 Ag\n0.849576 0.231035 0.645394 O\n0.731035 0.349576 0.145394 O\n0.349576 0.145394 0.731035 O\n0.645394 0.849576 0.231035 O\n0.231035 0.645394 0.849576 O\n0.145394 0.731035 0.349576 O\n",
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"formula_full": "La2 Ag2 O6",
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"updated_at": "2021-11-28T01:37:10.298000Z",
"spacegroup": 161
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{
"id": "mp-1225619",
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"structure_string": "Dy2 Fe2 Cu2\n1.0\n-2.531731 2.553198 3.780539\n2.531731 -2.553198 3.780539\n2.531731 2.553198 -3.780539\nDy Fe Cu\n2 2 2\ndirect\n0.371013 0.121013 0.250000 Dy\n0.628987 0.878987 0.750000 Dy\n0.000000 0.500000 0.000000 Fe\n0.000000 0.000000 0.500000 Fe\n0.500000 0.500000 0.000000 Cu\n0.000000 0.500000 0.500000 Cu\n",
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{
"id": "mp-766310",
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"structure_string": "Ba4 Ca8 I24\n1.0\n7.769482 0.000000 0.000000\n0.000000 8.657735 0.000000\n0.000000 1.384340 23.933260\nBa Ca I\n4 8 24\ndirect\n0.031262 0.145209 0.596324 Ba\n0.468738 0.145209 0.096324 Ba\n0.531262 0.854791 0.903676 Ba\n0.968738 0.854791 0.403676 Ba\n0.487763 0.253380 0.752568 Ca\n0.968335 0.375309 0.911455 Ca\n0.012237 0.253380 0.252568 Ca\n0.531665 0.375309 0.411455 Ca\n0.468335 0.624691 0.588545 Ca\n0.987763 0.746620 0.747432 Ca\n0.031665 0.624691 0.088545 Ca\n0.512237 0.746620 0.247432 Ca\n0.790835 0.036581 0.799529 I\n0.275431 0.176830 0.859025 I\n0.735981 0.134016 0.976642 I\n0.709165 0.036581 0.299529 I\n0.224569 0.176830 0.359025 I\n0.764019 0.134016 0.476642 I\n0.283714 0.384636 0.514701 I\n0.681794 0.343674 0.643965 I\n0.207685 0.476038 0.687963 I\n0.707685 0.523962 0.812037 I\n0.216286 0.384636 0.014701 I\n0.181794 0.656326 0.856035 I\n0.818206 0.343674 0.143965 I\n0.783714 0.615364 0.985299 I\n0.292315 0.476038 0.187963 I\n0.792315 0.523962 0.312037 I\n0.318206 0.656326 0.356035 I\n0.716286 0.615364 0.485299 I\n0.235981 0.865984 0.523358 I\n0.775431 0.823170 0.640975 I\n0.290835 0.963419 0.700471 I\n0.264019 0.865984 0.023358 I\n0.724569 0.823170 0.140975 I\n0.209165 0.963419 0.200471 I\n",
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},
{
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"created_at": "2022-09-04T14:45:57.938046Z",
"structure_string": "Sr2 Hf7 O16\n1.0\n9.126948 -3.203126 0.000000\n9.126948 3.203126 0.000000\n8.002803 0.000000 5.432895\nSr Hf O\n2 7 16\ndirect\n0.333366 0.333366 0.333366 Sr\n0.666634 0.666634 0.666634 Sr\n0.000000 0.000000 0.000000 Hf\n0.886235 0.253678 0.513971 Hf\n0.486029 0.113765 0.746322 Hf\n0.746322 0.486029 0.113765 Hf\n0.253678 0.513971 0.886235 Hf\n0.513971 0.886235 0.253678 Hf\n0.113765 0.746322 0.486029 Hf\n0.235547 0.235547 0.235547 O\n0.964685 0.228024 0.678820 O\n0.847982 0.150460 0.412091 O\n0.587909 0.152018 0.849540 O\n0.321180 0.035315 0.771976 O\n0.771976 0.321180 0.035315 O\n0.849540 0.587909 0.152018 O\n0.570895 0.570895 0.570895 O\n0.429105 0.429105 0.429105 O\n0.150460 0.412091 0.847982 O\n0.228024 0.678820 0.964685 O\n0.678820 0.964685 0.228024 O\n0.412091 0.847982 0.150460 O\n0.152018 0.849540 0.587909 O\n0.035315 0.771976 0.321180 O\n0.764453 0.764453 0.764453 O\n",
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],
"chemical_system": "Hf-O-Sr",
"density": 8.785533894799228,
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"formula_full": "Sr2 Hf7 O16",
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},
{
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"created_at": "2022-09-04T14:45:56.463798Z",
"structure_string": "Mg2 Zn2\n1.0\n1.537518 5.186061 0.000000\n-1.537518 5.186061 0.000000\n0.000000 1.804953 4.630653\nMg Zn\n2 2\ndirect\n0.889084 0.889084 0.812151 Mg\n0.110916 0.110916 0.187849 Mg\n0.642933 0.642933 0.672156 Zn\n0.357067 0.357067 0.327844 Zn\n",
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"elements": [
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],
"chemical_system": "Mg-Zn",
"density": 4.034681438181983,
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"updated_at": "2021-11-28T01:37:12.920000Z",
"spacegroup": 12
}
]
}