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{
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{
"id": "mp-1105871",
"created_at": "2022-09-04T14:39:27.025281Z",
"structure_string": "Lu10 Pb6\n1.0\n0.000000 0.000000 -6.502588\n-4.434212 -7.680281 0.000000\n-4.431709 7.678835 0.000000\nLu Pb\n10 6\ndirect\n0.750015 0.236389 0.000000 Lu\n0.750001 0.763645 0.763602 Lu\n0.750001 0.000044 0.236398 Lu\n0.250015 0.763611 0.000000 Lu\n0.250001 0.236355 0.236398 Lu\n0.250001 0.999956 0.763602 Lu\n0.499995 0.333310 0.666687 Lu\n0.499995 0.666623 0.333313 Lu\n0.999995 0.666690 0.333313 Lu\n0.999995 0.333377 0.666687 Lu\n0.749987 0.605050 0.000000 Pb\n0.750003 0.394939 0.394994 Pb\n0.750003 0.999946 0.605006 Pb\n0.249987 0.394950 0.000000 Pb\n0.250003 0.605061 0.605006 Pb\n0.250003 0.000054 0.394994 Pb\n",
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{
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"structure_string": "Cd4 Ga2 Ag2 S8\n1.0\n6.700788 0.000000 0.000000\n0.000000 7.010907 0.000000\n0.000000 0.000000 8.251060\nCd Ga Ag S\n4 2 2 8\ndirect\n0.487475 0.175140 0.252613 Cd\n0.987475 0.824860 0.752613 Cd\n0.487475 0.175140 0.747387 Cd\n0.987475 0.824860 0.247387 Cd\n0.491050 0.677040 0.500000 Ga\n0.991050 0.322960 0.000000 Ga\n0.990387 0.341233 0.500000 Ag\n0.490387 0.658767 0.000000 Ag\n0.106046 0.634163 0.000000 S\n0.606046 0.365837 0.500000 S\n0.146200 0.678439 0.500000 S\n0.646200 0.321561 0.000000 S\n0.603564 0.824649 0.266653 S\n0.103564 0.175351 0.766653 S\n0.103564 0.175351 0.233347 S\n0.603564 0.824649 0.733347 S\n",
"nsites": 16,
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"elements": [
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"S"
],
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"volume": 387.6232596489914,
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"formula_full": "Cd4 Ga2 Ag2 S8",
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"spacegroup": 31
},
{
"id": "mp-21162",
"created_at": "2022-09-04T14:39:24.612237Z",
"structure_string": "Sr1 Pb3\n1.0\n5.051975 0.000000 0.000000\n0.000000 5.051975 0.000000\n0.000000 0.000000 5.051975\nSr Pb\n1 3\ndirect\n0.000000 0.000000 0.000000 Sr\n0.000000 0.500000 0.500000 Pb\n0.500000 0.000000 0.500000 Pb\n0.500000 0.500000 0.000000 Pb\n",
"nsites": 4,
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"elements": [
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],
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"density": 9.133694752070644,
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"volume": 128.93878641467248,
"volume_molar": 19.412188030318333,
"formula_full": "Sr1 Pb3",
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"updated_at": "2021-11-28T01:34:23.444000Z",
"spacegroup": 221
},
{
"id": "mp-24160",
"created_at": "2022-09-04T14:39:24.633239Z",
"structure_string": "B8 H24 N8 F24\n1.0\n8.000411 0.000000 0.000000\n0.000000 8.111726 0.000000\n0.000000 0.000000 9.414846\nB H N F\n8 24 8 24\ndirect\n0.896425 0.161327 0.330751 B\n0.396425 0.838673 0.169249 B\n0.603575 0.661327 0.669249 B\n0.103575 0.338673 0.830751 B\n0.103575 0.838673 0.669249 B\n0.603575 0.161327 0.830751 B\n0.396425 0.338673 0.330751 B\n0.896425 0.661327 0.169249 B\n0.794089 0.025694 0.511885 H\n0.294089 0.974306 0.988115 H\n0.705911 0.525694 0.488115 H\n0.205911 0.474306 0.011885 H\n0.205911 0.974306 0.488115 H\n0.705911 0.025694 0.011885 H\n0.294089 0.474306 0.511885 H\n0.794089 0.525694 0.988115 H\n0.753364 0.935592 0.358020 H\n0.253364 0.064408 0.141980 H\n0.746636 0.435592 0.641980 H\n0.246636 0.564408 0.858020 H\n0.246636 0.064408 0.641980 H\n0.746636 0.935592 0.858020 H\n0.253364 0.564408 0.358020 H\n0.753364 0.435592 0.141980 H\n0.644545 0.099809 0.407717 H\n0.144545 0.900191 0.092283 H\n0.855455 0.599809 0.592283 H\n0.355455 0.400191 0.907717 H\n0.355455 0.900191 0.592283 H\n0.855455 0.099809 0.907717 H\n0.144545 0.400191 0.407717 H\n0.644545 0.599809 0.092283 H\n0.762419 0.048290 0.407783 N\n0.262419 0.951710 0.092217 N\n0.737581 0.548290 0.592217 N\n0.237581 0.451710 0.907783 N\n0.237581 0.951710 0.592217 N\n0.737581 0.048290 0.907783 N\n0.262419 0.451710 0.407783 N\n0.762419 0.548290 0.092217 N\n0.048939 0.073952 0.326542 F\n0.548939 0.926048 0.173458 F\n0.451061 0.573952 0.673458 F\n0.951061 0.426048 0.826542 F\n0.951061 0.926048 0.673458 F\n0.451061 0.073952 0.826542 F\n0.548939 0.426048 0.326542 F\n0.048939 0.573952 0.173458 F\n0.838725 0.197350 0.192924 F\n0.338725 0.802650 0.307076 F\n0.661275 0.697350 0.807076 F\n0.161275 0.302650 0.692924 F\n0.161275 0.802650 0.807076 F\n0.661275 0.197350 0.692924 F\n0.338725 0.302650 0.192924 F\n0.838725 0.697350 0.307076 F\n0.917133 0.308080 0.409787 F\n0.417133 0.691920 0.090213 F\n0.582867 0.808080 0.590213 F\n0.082867 0.191920 0.909787 F\n0.082867 0.691920 0.590213 F\n0.582867 0.308080 0.909787 F\n0.417133 0.191920 0.409787 F\n0.917133 0.808080 0.090213 F\n",
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"elements": [
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"volume": 610.9965970111637,
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"formula_full": "B8 H24 N8 F24",
"formula_reduced": "BH3NF3",
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"energy": -372.16304023,
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"updated_at": "2021-11-28T01:34:31.010000Z",
"spacegroup": 61
},
{
"id": "mp-1196697",
"created_at": "2022-09-04T14:39:19.546425Z",
"structure_string": "Si4 H24 C16 N20 F24\n1.0\n7.246567 0.000000 0.000000\n0.000000 12.727561 0.000000\n-1.895103 0.000000 11.113634\nSi H C N F\n4 24 16 20 24\ndirect\n0.629388 0.100791 0.273716 Si\n0.370612 0.600791 0.226284 Si\n0.370612 0.899209 0.726284 Si\n0.629388 0.399209 0.773716 Si\n0.002707 0.946911 0.612649 H\n0.997293 0.446911 0.887351 H\n0.997293 0.053089 0.387351 H\n0.002707 0.553089 0.112649 H\n0.607847 0.099258 0.557411 H\n0.392153 0.599258 0.942589 H\n0.392153 0.900742 0.442589 H\n0.607847 0.400742 0.057411 H\n0.658039 0.184532 0.685738 H\n0.341961 0.684532 0.814262 H\n0.341961 0.815468 0.314262 H\n0.658039 0.315468 0.185738 H\n0.114334 0.064673 0.762855 H\n0.885666 0.564673 0.737145 H\n0.885666 0.935327 0.237145 H\n0.114334 0.435327 0.262855 H\n0.765315 0.123922 0.008071 H\n0.234685 0.623922 0.491929 H\n0.234685 0.876078 0.991929 H\n0.765315 0.376078 0.508071 H\n0.673129 0.052171 0.875619 H\n0.326871 0.552171 0.624381 H\n0.326871 0.947829 0.124381 H\n0.673129 0.447829 0.375619 H\n0.842565 0.058440 0.668277 C\n0.157435 0.558440 0.831723 C\n0.157435 0.941560 0.331723 C\n0.842565 0.441560 0.168277 C\n0.935719 0.110690 0.880938 C\n0.064281 0.610690 0.619062 C\n0.064281 0.889310 0.119062 C\n0.935719 0.389310 0.380938 C\n0.272232 0.183283 0.977645 C\n0.727768 0.683283 0.522355 C\n0.727768 0.816717 0.022355 C\n0.272232 0.316717 0.477645 C\n0.131357 0.222230 0.055448 C\n0.868643 0.722230 0.444552 C\n0.868643 0.777770 0.944552 C\n0.131357 0.277770 0.555448 C\n0.870777 0.981972 0.593297 N\n0.129223 0.481972 0.906703 N\n0.129223 0.018028 0.406703 N\n0.870777 0.518028 0.093297 N\n0.692372 0.117985 0.638536 N\n0.307628 0.617985 0.861464 N\n0.307628 0.882015 0.361464 N\n0.692372 0.382015 0.138536 N\n0.973188 0.079474 0.773709 N\n0.026812 0.579474 0.726291 N\n0.026812 0.920526 0.226291 N\n0.973188 0.420526 0.273709 N\n0.780293 0.099204 0.921779 N\n0.219707 0.599204 0.578221 N\n0.219707 0.900796 0.078221 N\n0.780293 0.400796 0.421779 N\n0.087543 0.159958 0.957838 N\n0.912457 0.659958 0.542162 N\n0.912457 0.840042 0.042162 N\n0.087543 0.340042 0.457838 N\n0.531240 0.090848 0.399296 F\n0.468760 0.590848 0.100704 F\n0.468760 0.909152 0.600704 F\n0.531240 0.409152 0.899296 F\n0.552683 0.226557 0.248241 F\n0.447317 0.726557 0.251759 F\n0.447317 0.773443 0.751759 F\n0.552683 0.273443 0.748241 F\n0.736103 0.107094 0.147081 F\n0.263897 0.607094 0.352919 F\n0.263897 0.892906 0.852919 F\n0.736103 0.392906 0.647081 F\n0.713319 0.972965 0.293480 F\n0.286681 0.472965 0.206520 F\n0.286681 0.027035 0.706520 F\n0.713319 0.527035 0.793480 F\n0.833680 0.147856 0.357919 F\n0.166320 0.647856 0.142081 F\n0.166320 0.852144 0.642081 F\n0.833680 0.352144 0.857919 F\n0.427202 0.053290 0.187308 F\n0.572798 0.553290 0.312692 F\n0.572798 0.946710 0.812692 F\n0.427202 0.446710 0.687308 F\n",
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},
{
"id": "mp-7594",
"created_at": "2022-09-04T14:39:19.552803Z",
"structure_string": "Cs4 Li4 F8\n1.0\n5.972701 3.065728 0.000000\n-5.972701 3.065728 0.000000\n0.000000 0.537475 8.227455\nCs Li F\n4 4 8\ndirect\n0.668613 0.851862 0.432634 Cs\n0.148138 0.331387 0.067366 Cs\n0.331387 0.148138 0.567366 Cs\n0.851862 0.668613 0.932634 Cs\n0.553381 0.954357 0.861210 Li\n0.446619 0.045643 0.138790 Li\n0.954357 0.553381 0.361210 Li\n0.045643 0.446619 0.638790 Li\n0.865679 0.134321 0.750000 F\n0.679127 0.320873 0.250000 F\n0.134321 0.865679 0.250000 F\n0.320873 0.679127 0.750000 F\n0.867214 0.580196 0.578508 F\n0.419804 0.132786 0.921492 F\n0.132786 0.419804 0.421492 F\n0.580196 0.867214 0.078508 F\n",
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"formula_full": "Cs4 Li4 F8",
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},
{
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"id": "mp-24609",
"created_at": "2022-09-04T14:39:19.540101Z",
"structure_string": "Rb2 Mn2 P6 H2 O20\n1.0\n4.240953 6.204578 0.000000\n-4.240953 6.204578 0.000000\n0.000000 3.091003 8.736224\nRb Mn P H O\n2 2 6 2 20\ndirect\n0.438482 0.561518 0.750000 Rb\n0.561518 0.438482 0.250000 Rb\n0.000000 0.500000 0.500000 Mn\n0.500000 0.000000 0.000000 Mn\n0.870037 0.129963 0.750000 P\n0.129963 0.870037 0.250000 P\n0.268238 0.144366 0.706051 P\n0.855634 0.731762 0.793949 P\n0.731762 0.855634 0.293949 P\n0.144366 0.268238 0.206051 P\n0.000000 0.500000 0.000000 H\n0.500000 0.000000 0.500000 H\n0.845875 0.287485 0.609139 O\n0.712515 0.154125 0.890861 O\n0.154125 0.712515 0.390861 O\n0.287485 0.845875 0.109139 O\n0.369159 0.150388 0.825266 O\n0.849612 0.630841 0.674734 O\n0.630841 0.849612 0.174734 O\n0.150388 0.369159 0.325266 O\n0.095649 0.070372 0.301197 O\n0.929628 0.904351 0.198803 O\n0.904351 0.929628 0.698803 O\n0.070372 0.095649 0.801197 O\n0.350283 0.216045 0.105884 O\n0.783955 0.649717 0.394116 O\n0.649717 0.783955 0.894116 O\n0.216045 0.350283 0.605884 O\n0.981787 0.378490 0.114445 O\n0.621510 0.018213 0.385555 O\n0.018213 0.621510 0.885555 O\n0.378490 0.981787 0.614445 O\n",
"nsites": 32,
"nelements": 5,
"elements": [
"Rb",
"Mn",
"P",
"H",
"O"
],
"chemical_system": "H-Mn-O-P-Rb",
"density": 2.848448842562534,
"density_atomic": 0.06960180679551725,
"volume": 459.75817975548557,
"volume_molar": 8.652276481402865,
"formula_full": "Rb2 Mn2 P6 H2 O20",
"formula_reduced": "RbMnP3HO10",
"formula_anonymous": "ABCD3E10",
"energy": -237.85280537,
"energy_per_atom": -7.4329001678125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -220.77680537,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0025222,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:23.801000Z",
"spacegroup": 15
},
{
"id": "mp-557092",
"created_at": "2022-09-04T14:39:24.540045Z",
"structure_string": "Y6 Si4 Cl10 O12\n1.0\n5.223461 5.346982 0.000000\n-5.223461 5.346982 0.000000\n0.000000 2.677038 11.423522\nY Si Cl O\n6 4 10 12\ndirect\n0.416583 0.918054 0.330366 Y\n0.583417 0.081946 0.669634 Y\n0.000000 0.500000 0.000000 Y\n0.918054 0.416583 0.330366 Y\n0.081946 0.583417 0.669634 Y\n0.500000 0.000000 0.000000 Y\n0.889986 0.181996 0.855678 Si\n0.818004 0.110014 0.144322 Si\n0.181996 0.889986 0.855678 Si\n0.110014 0.818004 0.144322 Si\n0.685017 0.685017 0.001595 Cl\n0.620860 0.620860 0.355336 Cl\n0.881041 0.330156 0.578819 Cl\n0.669844 0.118959 0.421181 Cl\n0.783795 0.783795 0.661705 Cl\n0.314983 0.314983 0.998405 Cl\n0.330156 0.881041 0.578819 Cl\n0.216205 0.216205 0.338295 Cl\n0.118959 0.669844 0.421181 Cl\n0.379140 0.379140 0.644664 Cl\n0.046892 0.046892 0.805500 O\n0.692228 0.132343 0.828089 O\n0.132343 0.692228 0.828089 O\n0.953108 0.953108 0.194500 O\n0.956148 0.392590 0.828114 O\n0.307772 0.867657 0.171911 O\n0.392590 0.956148 0.828114 O\n0.607410 0.043852 0.171886 O\n0.142467 0.857533 0.000000 O\n0.043852 0.607410 0.171886 O\n0.857533 0.142467 0.000000 O\n0.867657 0.307772 0.171911 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Y",
"Si",
"Cl",
"O"
],
"chemical_system": "Cl-O-Si-Y",
"density": 3.102683730123166,
"density_atomic": 0.050147915068739,
"volume": 638.1122715896922,
"volume_molar": 12.008756000613987,
"formula_full": "Y6 Si4 Cl10 O12",
"formula_reduced": "Y3Si2Cl5O6",
"formula_anonymous": "A2B3C5D6",
"energy": -241.37104835,
"energy_per_atom": -7.5428452609375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -226.98704835,
"band_gap": 4.45,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0007983,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:37.363000Z",
"spacegroup": 12
}
]
}