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{
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{
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{
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"structure_string": "Pd4 Se8\n1.0\n5.794418 0.000000 0.000000\n0.000000 5.945422 0.000000\n0.000000 0.000000 8.585061\nPd Se\n4 8\ndirect\n0.500000 0.000000 0.500000 Pd\n0.000000 0.500000 0.500000 Pd\n0.500000 0.500000 0.000000 Pd\n0.000000 0.000000 0.000000 Pd\n0.611300 0.119356 0.085891 Se\n0.111300 0.380644 0.914109 Se\n0.388700 0.619356 0.414109 Se\n0.888700 0.880644 0.585891 Se\n0.111300 0.119356 0.414109 Se\n0.611300 0.380644 0.585891 Se\n0.888700 0.619356 0.085891 Se\n0.388700 0.880644 0.914109 Se\n",
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{
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"structure_string": "Cs1 Sr1 F3\n1.0\n4.833151 0.000000 0.000000\n0.000000 4.833151 0.000000\n0.000000 0.000000 4.833151\nCs Sr F\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Cs\n0.500000 0.500000 0.500000 Sr\n0.000000 0.500000 0.500000 F\n0.500000 0.000000 0.500000 F\n0.500000 0.500000 0.000000 F\n",
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{
"id": "mp-1232212",
"created_at": "2022-09-04T14:39:29.956900Z",
"structure_string": "Yb8 Mg4 Se16\n1.0\n8.910139 -1.866317 0.785355\n-2.216188 7.757693 1.475259\n0.210676 0.241945 11.095650\nYb Mg Se\n8 4 16\ndirect\n0.086167 0.647200 0.623800 Yb\n0.913833 0.352800 0.376200 Yb\n0.197822 0.823373 0.061829 Yb\n0.802178 0.176627 0.938171 Yb\n0.411176 0.619803 0.366037 Yb\n0.588824 0.380198 0.633963 Yb\n0.417336 0.119538 0.360265 Yb\n0.582664 0.880462 0.639735 Yb\n0.090613 0.125658 0.623841 Mg\n0.909387 0.874342 0.376159 Mg\n0.315788 0.445300 0.902075 Mg\n0.684212 0.554700 0.097925 Mg\n0.090596 0.568596 0.897760 Se\n0.909404 0.431404 0.102240 Se\n0.105045 0.089441 0.901842 Se\n0.894955 0.910559 0.098158 Se\n0.154934 0.749992 0.346312 Se\n0.845066 0.250008 0.653688 Se\n0.160014 0.232009 0.369920 Se\n0.839986 0.767991 0.630080 Se\n0.333162 0.014886 0.631670 Se\n0.666838 0.985114 0.368330 Se\n0.328790 0.497779 0.644705 Se\n0.671210 0.502221 0.355295 Se\n0.484566 0.157936 0.086070 Se\n0.515434 0.842064 0.913930 Se\n0.393461 0.581545 0.104203 Se\n0.606539 0.418455 0.895797 Se\n",
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{
"id": "mp-1209939",
"created_at": "2022-09-04T14:39:29.973898Z",
"structure_string": "Nd2 P8 N2 O24\n1.0\n6.318948 4.023951 0.000000\n-6.318948 4.023951 0.000000\n0.000000 3.759610 10.079565\nNd P N O\n2 8 2 24\ndirect\n0.881233 0.118767 0.750000 Nd\n0.118767 0.881233 0.250000 Nd\n0.691712 0.736267 0.558087 P\n0.308288 0.263733 0.441913 P\n0.263733 0.308288 0.941913 P\n0.736267 0.691712 0.058087 P\n0.628164 0.286683 0.999773 P\n0.371836 0.713317 0.000227 P\n0.713317 0.371836 0.500227 P\n0.286683 0.628164 0.499773 P\n0.182355 0.817645 0.750000 N\n0.817645 0.182355 0.250000 N\n0.159482 0.137808 0.578300 O\n0.840518 0.862192 0.421700 O\n0.862192 0.840518 0.921700 O\n0.137808 0.159482 0.078300 O\n0.514001 0.906167 0.888108 O\n0.485999 0.093833 0.111892 O\n0.093833 0.485999 0.611892 O\n0.906167 0.514001 0.388108 O\n0.502336 0.360233 0.912979 O\n0.497664 0.639767 0.087021 O\n0.639767 0.497664 0.587021 O\n0.360233 0.502336 0.412979 O\n0.702527 0.193471 0.597719 O\n0.297473 0.806529 0.402281 O\n0.806529 0.297473 0.902281 O\n0.193471 0.702527 0.097719 O\n0.750050 0.808348 0.672192 O\n0.249950 0.191652 0.327808 O\n0.191652 0.249950 0.827808 O\n0.808348 0.750050 0.172192 O\n0.471662 0.723411 0.563974 O\n0.528338 0.276589 0.436026 O\n0.276589 0.528338 0.936026 O\n0.723411 0.471662 0.063974 O\n",
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{
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"structure_string": "Ca1 V4 S8\n1.0\n6.125600 -3.561772 0.000000\n6.125600 3.561772 0.000000\n4.054584 0.000000 5.811157\nCa V S\n1 4 8\ndirect\n0.000000 0.000000 0.000000 Ca\n0.500000 0.500000 0.500000 V\n0.500000 0.500000 0.000000 V\n0.500000 0.000000 0.500000 V\n0.000000 0.500000 0.500000 V\n0.736012 0.276793 0.736012 S\n0.736012 0.736012 0.276793 S\n0.276793 0.736012 0.736012 S\n0.741292 0.741292 0.741292 S\n0.258708 0.258708 0.258708 S\n0.263988 0.263988 0.723207 S\n0.723207 0.263988 0.263988 S\n0.263988 0.723207 0.263988 S\n",
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{
"id": "mp-690511",
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"structure_string": "K10 Co4 O9\n1.0\n6.816740 0.000000 0.000000\n-0.239858 9.135907 0.000000\n-3.083736 -4.554483 7.338842\nK Co O\n10 4 9\ndirect\n0.088060 0.222295 0.938042 K\n0.057686 0.599250 0.340324 K\n0.262839 0.050389 0.510526 K\n0.458041 0.490192 0.676188 K\n0.556802 0.938415 0.814610 K\n0.450029 0.070116 0.178173 K\n0.550138 0.514946 0.328438 K\n0.740384 0.932820 0.473850 K\n0.923947 0.400995 0.654392 K\n0.908553 0.778306 0.066436 K\n0.037543 0.787892 0.742117 Co\n0.660311 0.347848 0.953958 Co\n0.372778 0.674757 0.065318 Co\n0.964133 0.214899 0.261115 Co\n0.135229 0.927681 0.682029 O\n0.263211 0.706445 0.869163 O\n0.227511 0.311878 0.300396 O\n0.309597 0.748985 0.262041 O\n0.672997 0.235711 0.733066 O\n0.770905 0.689866 0.696504 O\n0.623823 0.577715 0.075135 O\n0.717056 0.267073 0.116829 O\n0.874125 0.087228 0.337648 O\n",
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{
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"structure_string": "Al10 B2 O18\n1.0\n2.865439 -7.578485 0.000000\n2.865439 7.578485 0.000000\n0.000000 0.000000 7.765738\nAl B O\n10 2 18\ndirect\n0.367926 0.136132 0.499780 Al\n0.296594 0.703406 0.333666 Al\n0.703406 0.296594 0.833666 Al\n0.556457 0.443543 0.183185 Al\n0.443543 0.556457 0.683185 Al\n0.744615 0.255385 0.184930 Al\n0.255385 0.744615 0.684930 Al\n0.136132 0.367926 0.999780 Al\n0.863868 0.632074 0.499780 Al\n0.632074 0.863868 0.999780 Al\n0.984356 0.015644 0.720822 B\n0.015644 0.984356 0.220822 B\n0.191060 0.808940 0.435881 O\n0.953613 0.046387 0.093066 O\n0.046387 0.953613 0.593066 O\n0.454644 0.545356 0.071780 O\n0.545356 0.454644 0.571780 O\n0.669309 0.330691 0.368195 O\n0.330691 0.669309 0.868195 O\n0.838221 0.742019 0.284836 O\n0.808940 0.191060 0.935881 O\n0.648281 0.351719 0.037239 O\n0.742019 0.838221 0.784836 O\n0.257981 0.161779 0.284836 O\n0.161779 0.257981 0.784836 O\n0.447527 0.067021 0.700401 O\n0.067021 0.447527 0.200401 O\n0.552473 0.932979 0.200401 O\n0.932979 0.552473 0.700401 O\n0.351719 0.648281 0.537239 O\n",
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{
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{
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"created_at": "2022-09-04T14:39:30.183099Z",
"structure_string": "Li1 Er1 S2\n1.0\n3.882635 0.000000 0.000000\n0.000000 3.882635 0.000000\n0.000000 0.000000 5.277348\nLi Er S\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.500000 0.500000 Er\n0.000000 0.000000 0.500000 S\n0.500000 0.500000 0.000000 S\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Li",
"Er",
"S"
],
"chemical_system": "Er-Li-S",
"density": 4.974608947380457,
"density_atomic": 0.05027952052604929,
"volume": 79.55525347397938,
"volume_molar": 11.97732336544457,
"formula_full": "Li1 Er1 S2",
"formula_reduced": "LiErS2",
"formula_anonymous": "ABC2",
"energy": -22.85132661,
"energy_per_atom": -5.7128316525,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -21.84532661,
"band_gap": 0.3455999999999997,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 3.48e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:30.350000Z",
"spacegroup": 123
},
{
"id": "mp-1186925",
"created_at": "2022-09-04T14:39:30.207692Z",
"structure_string": "Sb1 Au3\n1.0\n-2.139380 2.139380 4.366056\n2.139380 -2.139380 4.366056\n2.139380 2.139380 -4.366056\nSb Au\n1 3\ndirect\n0.000000 0.000000 0.000000 Sb\n0.750000 0.250000 0.500000 Au\n0.250000 0.750000 0.500000 Au\n0.500000 0.500000 0.000000 Au\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Sb",
"Au"
],
"chemical_system": "Au-Sb",
"density": 14.804922774390585,
"density_atomic": 0.050042020360284344,
"volume": 79.93282387884132,
"volume_molar": 12.034167918566789,
"formula_full": "Sb1 Au3",
"formula_reduced": "SbAu3",
"formula_anonymous": "AB3",
"energy": -13.75726425,
"energy_per_atom": -3.4393160625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -13.75726425,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0007092,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:32.040000Z",
"spacegroup": 139
}
]
}