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{
"id": "mp-1105180",
"created_at": "2022-09-04T14:46:04.529868Z",
"structure_string": "Sr4 Sb4 Se6 O4\n1.0\n9.700210 0.000000 0.000000\n0.000000 4.058578 0.000000\n-7.624695 0.000000 11.281862\nSr Sb Se O\n4 4 6 4\ndirect\n0.107813 0.485756 0.398166 Sr\n0.892187 0.985756 0.101834 Sr\n0.892187 0.514244 0.601834 Sr\n0.107813 0.014244 0.898166 Sr\n0.645030 0.487938 0.191478 Sb\n0.354970 0.987938 0.308522 Sb\n0.354970 0.512062 0.808522 Sb\n0.645030 0.012062 0.691478 Sb\n0.500000 0.500000 0.500000 Se\n0.500000 0.000000 0.000000 Se\n0.209338 0.492810 0.132446 Se\n0.790662 0.992810 0.367554 Se\n0.790662 0.507190 0.867554 Se\n0.209338 0.007190 0.632446 Se\n0.152426 0.511591 0.812536 O\n0.847574 0.011591 0.687464 O\n0.847574 0.488409 0.187464 O\n0.152426 0.988409 0.312536 O\n",
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"formula_full": "Sr4 Sb4 Se6 O4",
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{
"id": "mp-557161",
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"structure_string": "Ba16 Fe12 S24 F16\n1.0\n6.251587 0.000000 0.000000\n0.000000 12.813743 0.000000\n0.000000 0.000000 19.115162\nBa Fe S F\n16 12 24 16\ndirect\n0.245291 0.000631 0.421271 Ba\n0.745291 0.499369 0.578729 Ba\n0.263669 0.750404 0.921389 Ba\n0.254709 0.500631 0.421271 Ba\n0.763669 0.749596 0.078611 Ba\n0.254709 0.500631 0.078729 Ba\n0.763669 0.749596 0.421389 Ba\n0.236331 0.250404 0.578611 Ba\n0.754709 0.999369 0.921271 Ba\n0.754709 0.999369 0.578729 Ba\n0.236331 0.250404 0.921389 Ba\n0.245291 0.000631 0.078729 Ba\n0.736331 0.249596 0.421389 Ba\n0.736331 0.249596 0.078611 Ba\n0.263669 0.750404 0.578611 Ba\n0.745291 0.499369 0.921271 Ba\n0.857269 0.048799 0.250000 Fe\n0.642731 0.548798 0.250000 Fe\n0.503310 0.875178 0.250000 Fe\n0.146494 0.702310 0.250000 Fe\n0.496690 0.124822 0.750000 Fe\n0.142731 0.951202 0.750000 Fe\n0.646494 0.797690 0.750000 Fe\n0.853506 0.297690 0.750000 Fe\n0.003310 0.624822 0.750000 Fe\n0.996690 0.375178 0.250000 Fe\n0.357269 0.451201 0.750000 Fe\n0.353506 0.202310 0.250000 Fe\n0.781359 0.728153 0.849153 S\n0.766490 0.972652 0.750000 S\n0.724654 0.978164 0.150884 S\n0.224654 0.521836 0.849116 S\n0.275346 0.021836 0.849116 S\n0.781359 0.728153 0.650847 S\n0.724654 0.978164 0.349116 S\n0.718641 0.228153 0.650847 S\n0.281359 0.771847 0.150847 S\n0.775346 0.478164 0.349116 S\n0.281359 0.771847 0.349153 S\n0.233510 0.027348 0.250000 S\n0.775346 0.478164 0.150884 S\n0.266490 0.527348 0.250000 S\n0.218641 0.271847 0.150847 S\n0.718641 0.228153 0.849153 S\n0.270388 0.777233 0.750000 S\n0.218641 0.271847 0.349153 S\n0.275346 0.021836 0.650884 S\n0.229612 0.277233 0.750000 S\n0.224654 0.521836 0.650884 S\n0.733510 0.472652 0.750000 S\n0.729612 0.222767 0.250000 S\n0.770388 0.722767 0.250000 S\n0.490777 0.125035 0.498724 F\n0.990777 0.374965 0.501276 F\n0.509162 0.625061 0.497874 F\n0.009162 0.874939 0.997874 F\n0.990838 0.125061 0.497874 F\n0.009162 0.874939 0.502126 F\n0.990838 0.125061 0.002126 F\n0.490838 0.374939 0.502126 F\n0.490838 0.374939 0.997874 F\n0.509223 0.874965 0.501276 F\n0.009223 0.625035 0.001276 F\n0.509223 0.874965 0.998724 F\n0.509162 0.625061 0.002126 F\n0.490777 0.125035 0.001276 F\n0.990777 0.374965 0.998724 F\n0.009223 0.625035 0.498724 F\n",
"nsites": 68,
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"elements": [
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"S",
"F"
],
"chemical_system": "Ba-F-Fe-S",
"density": 4.273669678653057,
"density_atomic": 0.044408350393605425,
"volume": 1531.2435476052192,
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"formula_full": "Ba16 Fe12 S24 F16",
"formula_reduced": "Ba4Fe3(S3F2)2",
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"energy": -411.78388251,
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"spacegroup": 62
},
{
"id": "mp-625472",
"created_at": "2022-09-04T14:46:01.900518Z",
"structure_string": "Tm2 H6 O6\n1.0\n3.150456 -5.456749 0.000000\n3.150456 5.456749 0.000000\n0.000000 0.000000 3.453081\nTm H O\n2 6 6\ndirect\n0.333333 0.666667 0.250000 Tm\n0.666667 0.333333 0.750000 Tm\n0.857965 0.720994 0.250000 H\n0.863029 0.142035 0.250000 H\n0.279006 0.136971 0.250000 H\n0.142035 0.279006 0.750000 H\n0.136971 0.857965 0.750000 H\n0.720994 0.863029 0.750000 H\n0.913477 0.602044 0.250000 O\n0.688567 0.086523 0.250000 O\n0.397956 0.311433 0.250000 O\n0.086523 0.397956 0.750000 O\n0.311433 0.913477 0.750000 O\n0.602044 0.688567 0.750000 O\n",
"nsites": 14,
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"elements": [
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"H",
"O"
],
"chemical_system": "H-O-Tm",
"density": 6.152777397001209,
"density_atomic": 0.11791902458841316,
"volume": 118.72554109793454,
"volume_molar": 5.107013716420906,
"formula_full": "Tm2 H6 O6",
"formula_reduced": "Tm(HO)3",
"formula_anonymous": "AB3C3",
"energy": -90.54425359,
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"updated_at": "2021-11-28T01:37:15.340000Z",
"spacegroup": 176
},
{
"id": "mp-936219",
"created_at": "2022-09-04T14:46:18.049309Z",
"structure_string": "K4 O2\n1.0\n-2.621549 2.621549 6.654194\n2.621549 -2.621549 6.654194\n2.621549 2.621549 -6.654194\nK O\n4 2\ndirect\n0.299896 0.299896 0.000000 K\n0.700104 0.700104 0.000000 K\n0.450104 0.950104 0.500000 K\n0.049896 0.549896 0.500000 K\n0.250000 0.750000 0.500000 O\n0.500000 0.500000 0.000000 O\n",
"nsites": 6,
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"elements": [
"K",
"O"
],
"chemical_system": "K-O",
"density": 1.710173392313894,
"density_atomic": 0.032800452979150026,
"volume": 182.92430302148472,
"volume_molar": 18.359931687004572,
"formula_full": "K4 O2",
"formula_reduced": "K2O",
"formula_anonymous": "AB2",
"energy": -21.58793198,
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"updated_at": "2021-11-28T01:37:27.808000Z",
"spacegroup": 141
},
{
"id": "mp-1193711",
"created_at": "2022-09-04T14:46:04.509580Z",
"structure_string": "Cs8 Hg4 Cl16\n1.0\n7.873686 0.000000 0.000000\n0.000000 10.038805 0.000000\n0.000000 0.000000 13.862573\nCs Hg Cl\n8 4 16\ndirect\n0.999333 0.734854 0.821656 Cs\n0.500667 0.265146 0.321656 Cs\n0.499333 0.765146 0.178344 Cs\n0.000667 0.234854 0.678344 Cs\n0.998039 0.870894 0.409420 Cs\n0.501961 0.129106 0.909420 Cs\n0.498039 0.629106 0.590580 Cs\n0.001961 0.370894 0.090580 Cs\n0.002681 0.465628 0.423165 Hg\n0.497319 0.534372 0.923165 Hg\n0.502681 0.034372 0.576835 Hg\n0.997319 0.965628 0.076835 Hg\n0.511250 0.426683 0.089067 Cl\n0.988750 0.573317 0.589067 Cl\n0.011250 0.073317 0.910933 Cl\n0.488750 0.926683 0.410933 Cl\n0.463640 0.781983 0.918650 Cl\n0.036360 0.218017 0.418650 Cl\n0.963640 0.718017 0.081350 Cl\n0.536360 0.281983 0.581350 Cl\n0.232787 0.428328 0.848060 Cl\n0.267213 0.571672 0.348060 Cl\n0.732787 0.071672 0.151940 Cl\n0.767213 0.928328 0.651940 Cl\n0.746082 0.436070 0.833947 Cl\n0.753918 0.563930 0.333947 Cl\n0.246082 0.063930 0.166053 Cl\n0.253918 0.936070 0.666053 Cl\n",
"nsites": 28,
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"elements": [
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"Hg",
"Cl"
],
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"density": 3.6868949450041786,
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"volume": 1095.731017710333,
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"formula_full": "Cs8 Hg4 Cl16",
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"energy": -87.39200475,
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"spacegroup": 19
},
{
"id": "mp-13002",
"created_at": "2022-09-04T14:46:04.546900Z",
"structure_string": "K4 Si2 F12\n1.0\n2.868916 -4.969109 0.000000\n2.868916 4.969109 0.000000\n0.000000 0.000000 9.414461\nK Si F\n4 2 12\ndirect\n0.000000 0.000000 0.312357 K\n0.000000 0.000000 0.812357 K\n0.333333 0.666667 0.591651 K\n0.666667 0.333333 0.091651 K\n0.666667 0.333333 0.475671 Si\n0.333333 0.666667 0.975671 Si\n0.948045 0.474022 0.368780 F\n0.474022 0.948045 0.868780 F\n0.474022 0.525978 0.868780 F\n0.525978 0.474022 0.368780 F\n0.525978 0.051955 0.368780 F\n0.051955 0.525978 0.868780 F\n0.619283 0.809641 0.078307 F\n0.809641 0.619283 0.578307 F\n0.809641 0.190359 0.578307 F\n0.190359 0.809641 0.078307 F\n0.190359 0.380717 0.078307 F\n0.380717 0.190359 0.578307 F\n",
"nsites": 18,
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"elements": [
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"Si",
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],
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"density": 2.7253206042013653,
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"formula_full": "K4 Si2 F12",
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{
"id": "mp-757936",
"created_at": "2022-09-04T14:46:02.511263Z",
"structure_string": "Li8 Co8 P8 O32\n1.0\n5.056006 0.000000 0.000000\n0.000000 10.077404 0.000000\n0.000000 0.000000 13.616311\nLi Co P O\n8 8 8 32\ndirect\n0.927859 0.031037 0.498972 Li\n0.553341 0.220322 0.248735 Li\n0.553341 0.279678 0.748735 Li\n0.927859 0.468963 0.998972 Li\n0.072141 0.531037 0.498972 Li\n0.446659 0.720322 0.248735 Li\n0.446659 0.779678 0.748735 Li\n0.072141 0.968963 0.998972 Li\n0.060502 0.036170 0.248333 Co\n0.555495 0.216876 0.998730 Co\n0.555495 0.283124 0.498730 Co\n0.060502 0.463830 0.748333 Co\n0.939498 0.536170 0.248333 Co\n0.444505 0.716876 0.998730 Co\n0.444505 0.783124 0.498730 Co\n0.939498 0.963830 0.748333 Co\n0.434922 0.030614 0.623698 P\n0.052953 0.215357 0.872344 P\n0.052953 0.284643 0.372344 P\n0.434922 0.469386 0.123698 P\n0.565078 0.530614 0.623698 P\n0.947047 0.715357 0.872344 P\n0.947047 0.784643 0.372344 P\n0.565078 0.969386 0.123698 P\n0.867074 0.998769 0.123809 O\n0.557687 0.968235 0.529539 O\n0.444218 0.033165 0.217484 O\n0.997034 0.063851 0.871369 O\n0.492095 0.181839 0.622707 O\n0.922105 0.225319 0.466125 O\n0.936368 0.279373 0.778025 O\n0.354800 0.245182 0.874529 O\n0.354800 0.254818 0.374529 O\n0.936368 0.220627 0.278025 O\n0.922105 0.274681 0.966125 O\n0.492095 0.318161 0.122707 O\n0.997034 0.436149 0.371369 O\n0.444218 0.466835 0.717484 O\n0.557687 0.531765 0.029539 O\n0.867074 0.501231 0.623809 O\n0.132926 0.498769 0.123809 O\n0.442313 0.468235 0.529539 O\n0.555782 0.533165 0.217484 O\n0.002966 0.563851 0.871369 O\n0.507905 0.681839 0.622707 O\n0.077895 0.725319 0.466125 O\n0.063632 0.779373 0.778025 O\n0.645200 0.745182 0.874529 O\n0.645200 0.754818 0.374529 O\n0.063632 0.720627 0.278025 O\n0.077895 0.774681 0.966125 O\n0.507905 0.818161 0.122707 O\n0.002966 0.936149 0.371369 O\n0.555782 0.966835 0.717484 O\n0.442313 0.031765 0.029539 O\n0.132926 0.001231 0.623809 O\n",
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"P",
"O"
],
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"formula_full": "Li8 Co8 P8 O32",
"formula_reduced": "LiCoPO4",
"formula_anonymous": "ABCD4",
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"spacegroup": 29
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{
"id": "mp-1110884",
"created_at": "2022-09-04T14:46:02.381632Z",
"structure_string": "K3 Mo1 Br6\n1.0\n0.000000 5.713409 5.713409\n5.713409 0.000000 5.713409\n5.713409 5.713409 0.000000\nK Mo Br\n3 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 K\n0.000000 0.000000 0.000000 Mo\n0.772080 0.227920 0.227920 Br\n0.227920 0.227920 0.772080 Br\n0.227920 0.772080 0.772080 Br\n0.227920 0.772080 0.227920 Br\n0.772080 0.227920 0.772080 Br\n0.772080 0.772080 0.227920 Br\n",
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"formula_full": "K3 Mo1 Br6",
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{
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{
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{
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{
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"structure_string": "Li6 Mn5 Fe1 B6 O18\n1.0\n6.365260 0.000000 0.000000\n0.000000 8.265759 0.000000\n0.000000 4.128500 7.174769\nLi Mn Fe B O\n6 5 1 6 18\ndirect\n0.249827 0.982234 0.301681 Li\n0.750173 0.982234 0.301681 Li\n0.250401 0.301210 0.716131 Li\n0.749599 0.301210 0.716131 Li\n0.749644 0.715359 0.983502 Li\n0.250356 0.715359 0.983502 Li\n0.000000 0.359495 0.012050 Mn\n0.500000 0.360628 0.011943 Mn\n0.000000 0.011914 0.628766 Mn\n0.500000 0.012103 0.627568 Mn\n0.000000 0.628575 0.359164 Mn\n0.500000 0.633508 0.359626 Fe\n0.000000 0.000302 0.999809 B\n0.500000 0.997533 0.000063 B\n0.251830 0.666580 0.665866 B\n0.748170 0.666580 0.665866 B\n0.251342 0.334518 0.333560 B\n0.748658 0.334518 0.333560 B\n0.500000 0.915966 0.194634 O\n0.000000 0.922569 0.193120 O\n0.254132 0.580543 0.558156 O\n0.745868 0.580543 0.558156 O\n0.000000 0.193857 0.884241 O\n0.500000 0.191104 0.888248 O\n0.249879 0.860004 0.580053 O\n0.750121 0.860004 0.580053 O\n0.250085 0.559303 0.859155 O\n0.749915 0.559303 0.859155 O\n0.250275 0.251842 0.222128 O\n0.749725 0.251842 0.222128 O\n0.000000 0.884525 0.921953 O\n0.500000 0.884143 0.920011 O\n0.252491 0.527927 0.252204 O\n0.747509 0.527927 0.252204 O\n0.749502 0.222373 0.526963 O\n0.250498 0.222373 0.526963 O\n",
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]
}