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{
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{
"id": "mp-1079702",
"created_at": "2022-09-04T14:40:12.593793Z",
"structure_string": "Cr3 Ga1 P4\n1.0\n5.441136 0.000000 0.000000\n0.000000 5.441136 0.000000\n0.000000 0.000000 5.441136\nCr Ga P\n3 1 4\ndirect\n0.500000 0.500000 0.000000 Cr\n0.500000 0.000000 0.500000 Cr\n0.000000 0.500000 0.500000 Cr\n0.000000 0.000000 0.000000 Ga\n0.745963 0.745963 0.254037 P\n0.745963 0.254037 0.745963 P\n0.254037 0.745963 0.745963 P\n0.254037 0.254037 0.254037 P\n",
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{
"id": "mp-1245715",
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"structure_string": "Cr6 Ga4 N8\n1.0\n6.838786 1.109725 0.764637\n-4.117540 5.261719 0.000000\n0.611543 0.478560 5.067728\nCr Ga N\n6 4 8\ndirect\n0.151227 0.964596 0.872580 Cr\n0.848773 0.813370 0.627420 Cr\n0.848773 0.035404 0.127420 Cr\n0.151227 0.186630 0.372580 Cr\n0.000000 0.555477 0.750000 Cr\n0.000000 0.444523 0.250000 Cr\n0.602283 0.159046 0.732251 Ga\n0.397717 0.556764 0.767749 Ga\n0.397717 0.840954 0.267749 Ga\n0.602283 0.443236 0.232251 Ga\n0.185099 0.941522 0.499029 N\n0.814901 0.756422 0.000971 N\n0.814901 0.058478 0.500971 N\n0.185099 0.243578 0.999029 N\n0.807437 0.286945 0.000682 N\n0.192563 0.479507 0.499318 N\n0.192563 0.713055 0.999318 N\n0.807437 0.520493 0.500682 N\n",
"nsites": 18,
"nelements": 3,
"elements": [
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"chemical_system": "Cr-Ga-N",
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"formula_full": "Cr6 Ga4 N8",
"formula_reduced": "Cr3(GaN2)2",
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"updated_at": "2021-11-28T01:34:58.791000Z",
"spacegroup": 15
},
{
"id": "mp-1245713",
"created_at": "2022-09-04T14:46:03.066286Z",
"structure_string": "Cr12 Ga8 N16\n1.0\n6.345516 0.000000 0.000000\n0.000000 8.796071 0.000000\n0.000000 0.000000 7.614381\nCr Ga N\n12 8 16\ndirect\n0.567557 0.238673 0.414799 Cr\n0.932443 0.761327 0.414799 Cr\n0.567557 0.261327 0.085201 Cr\n0.932443 0.738673 0.085201 Cr\n0.432443 0.761327 0.585201 Cr\n0.067557 0.238673 0.585201 Cr\n0.432443 0.738673 0.914799 Cr\n0.067557 0.261327 0.914799 Cr\n0.750000 0.500000 0.192596 Cr\n0.750000 0.000000 0.307404 Cr\n0.250000 0.500000 0.807404 Cr\n0.250000 0.000000 0.692596 Cr\n0.750000 0.500000 0.597886 Ga\n0.750000 0.000000 0.902114 Ga\n0.250000 0.500000 0.402114 Ga\n0.250000 0.000000 0.097886 Ga\n0.551742 0.250000 0.750000 Ga\n0.948258 0.750000 0.750000 Ga\n0.448258 0.750000 0.250000 Ga\n0.051742 0.250000 0.250000 Ga\n0.003049 0.406397 0.727388 N\n0.496951 0.593603 0.727388 N\n0.003049 0.093603 0.772612 N\n0.496951 0.906397 0.772612 N\n0.996951 0.593603 0.272612 N\n0.503049 0.406397 0.272612 N\n0.996951 0.906397 0.227388 N\n0.503049 0.093603 0.227388 N\n0.347875 0.344987 0.943703 N\n0.152125 0.655013 0.943703 N\n0.347875 0.155013 0.556297 N\n0.152125 0.844987 0.556297 N\n0.652125 0.655013 0.056297 N\n0.847875 0.344987 0.056297 N\n0.652125 0.844987 0.443703 N\n0.847875 0.155013 0.443703 N\n",
"nsites": 36,
"nelements": 3,
"elements": [
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"Ga",
"N"
],
"chemical_system": "Cr-Ga-N",
"density": 5.492829003008499,
"density_atomic": 0.08470562032140401,
"volume": 425.00131471091146,
"volume_molar": 7.109493723261577,
"formula_full": "Cr12 Ga8 N16",
"formula_reduced": "Cr3(GaN2)2",
"formula_anonymous": "A2B3C4",
"energy": -281.91430003,
"energy_per_atom": -7.830952778611111,
"energy_above_hull": null,
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"energy_uncorrected": -276.13830003,
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"updated_at": "2021-11-28T01:37:19.088000Z",
"spacegroup": 52
},
{
"id": "mp-3000",
"created_at": "2022-09-04T14:42:16.242876Z",
"structure_string": "Cr3 Ga1 N1\n1.0\n3.829202 0.000000 0.000000\n0.000000 3.829202 0.000000\n0.000000 0.000000 3.829202\nCr Ga N\n3 1 1\ndirect\n0.500000 0.000000 0.500000 Cr\n0.000000 0.500000 0.500000 Cr\n0.500000 0.500000 0.000000 Cr\n0.000000 0.000000 0.000000 Ga\n0.500000 0.500000 0.500000 N\n",
"nsites": 5,
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"elements": [
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"Ga",
"N"
],
"chemical_system": "Cr-Ga-N",
"density": 7.0896518990135515,
"density_atomic": 0.08905230664784321,
"volume": 56.14677696976979,
"volume_molar": 6.762475882645599,
"formula_full": "Cr3 Ga1 N1",
"formula_reduced": "Cr3GaN",
"formula_anonymous": "ABC3",
"energy": -41.92686628,
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"updated_at": "2021-11-28T01:35:30.813000Z",
"spacegroup": 221
},
{
"id": "mp-1226345",
"created_at": "2022-09-04T14:39:46.854714Z",
"structure_string": "Cr3 Ga1 Fe3 As2\n1.0\n3.001026 -5.197929 0.000000\n3.001026 5.197929 0.000000\n0.000000 0.000000 3.819822\nCr Ga Fe As\n3 1 3 2\ndirect\n0.000000 0.425119 0.500000 Cr\n0.574881 0.574881 0.500000 Cr\n0.425119 0.000000 0.500000 Cr\n0.000000 0.000000 0.500000 Ga\n0.000000 0.757849 0.000000 Fe\n0.242151 0.242151 0.000000 Fe\n0.757849 0.000000 0.000000 Fe\n0.333333 0.666667 0.000000 As\n0.666667 0.333333 0.000000 As\n",
"nsites": 9,
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"elements": [
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"Ga",
"Fe",
"As"
],
"chemical_system": "As-Cr-Fe-Ga",
"density": 7.567410292299233,
"density_atomic": 0.07552127040972563,
"volume": 119.17172408742981,
"volume_molar": 7.974098856293164,
"formula_full": "Cr3 Ga1 Fe3 As2",
"formula_reduced": "Cr3GaFe3As2",
"formula_anonymous": "AB2C3D3",
"energy": -66.49670778,
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"energy_above_hull": null,
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"updated_at": "2021-11-28T01:34:23.996000Z",
"spacegroup": 189
},
{
"id": "mp-18654",
"created_at": "2022-09-04T14:48:27.453993Z",
"structure_string": "Cr9 Ga12\n1.0\n3.928361 5.028629 0.000000\n-3.928361 5.028629 0.000000\n0.000000 2.009501 7.605391\nCr Ga\n9 12\ndirect\n0.000000 0.000000 0.000000 Cr\n0.505820 0.505820 0.662225 Cr\n0.494180 0.494180 0.337775 Cr\n0.230046 0.230046 0.339140 Cr\n0.769954 0.769954 0.660860 Cr\n0.960601 0.331667 0.142588 Cr\n0.668333 0.039399 0.857412 Cr\n0.039399 0.668333 0.857412 Cr\n0.331667 0.960601 0.142588 Cr\n0.287016 0.287016 0.902057 Ga\n0.712984 0.712984 0.097943 Ga\n0.047715 0.047715 0.648423 Ga\n0.952285 0.952285 0.351577 Ga\n0.388227 0.810948 0.844785 Ga\n0.189052 0.611773 0.155215 Ga\n0.611773 0.189052 0.155215 Ga\n0.810948 0.388227 0.844785 Ga\n0.151924 0.544377 0.559116 Ga\n0.455623 0.848076 0.440884 Ga\n0.848076 0.455623 0.440884 Ga\n0.544377 0.151924 0.559116 Ga\n",
"nsites": 21,
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"elements": [
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"chemical_system": "Cr-Ga",
"density": 7.209872062285886,
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"volume": 300.4778952550963,
"volume_molar": 8.616762764260601,
"formula_full": "Cr9 Ga12",
"formula_reduced": "Cr3Ga4",
"formula_anonymous": "A3B4",
"energy": -123.73409117,
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"spacegroup": 12
},
{
"id": "mp-1231",
"created_at": "2022-09-04T14:46:29.647581Z",
"structure_string": "Cr6 Ga2\n1.0\n4.597240 0.000000 0.000000\n0.000000 4.597240 0.000000\n0.000000 0.000000 4.597240\nCr Ga\n6 2\ndirect\n0.250000 0.000000 0.500000 Cr\n0.750000 0.000000 0.500000 Cr\n0.000000 0.500000 0.250000 Cr\n0.000000 0.500000 0.750000 Cr\n0.500000 0.750000 0.000000 Cr\n0.500000 0.250000 0.000000 Cr\n0.000000 0.000000 0.000000 Ga\n0.500000 0.500000 0.500000 Ga\n",
"nsites": 8,
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"elements": [
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"chemical_system": "Cr-Ga",
"density": 7.715087658896778,
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"volume": 97.16090030185543,
"volume_molar": 7.31395772482625,
"formula_full": "Cr6 Ga2",
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"energy": -64.30899853,
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"updated_at": "2021-11-28T01:37:36.547000Z",
"spacegroup": 223
},
{
"id": "mp-775201",
"created_at": "2022-09-04T14:41:20.169648Z",
"structure_string": "Cr3 Fe1 P6 O24\n1.0\n8.820115 -0.030117 -0.020983\n4.649581 7.495114 -0.020983\n4.649582 2.576829 7.038261\nCr Fe P O\n3 1 6 24\ndirect\n0.142888 0.142888 0.142888 Cr\n0.357258 0.357258 0.357258 Cr\n0.642707 0.642707 0.642707 Cr\n0.856938 0.856938 0.856938 Fe\n0.034280 0.750584 0.464182 P\n0.464182 0.034280 0.750584 P\n0.750584 0.464182 0.034280 P\n0.252152 0.532366 0.966743 P\n0.532366 0.966743 0.252152 P\n0.966743 0.252152 0.532366 P\n0.136091 0.287002 0.501927 O\n0.287002 0.501927 0.136091 O\n0.062963 0.922844 0.280590 O\n0.501927 0.136091 0.287002 O\n0.218607 0.578760 0.429866 O\n0.015077 0.772481 0.634528 O\n0.280590 0.062963 0.922844 O\n0.429866 0.218607 0.578760 O\n0.578760 0.429866 0.218607 O\n0.222762 0.361927 0.992113 O\n0.080995 0.714323 0.942359 O\n0.361927 0.992113 0.222762 O\n0.634528 0.015077 0.772481 O\n0.922844 0.280590 0.062963 O\n0.772481 0.634528 0.015077 O\n0.426172 0.559314 0.783895 O\n0.559314 0.783895 0.426172 O\n0.714323 0.942359 0.080995 O\n0.992113 0.222762 0.361927 O\n0.783895 0.426172 0.559314 O\n0.491075 0.862964 0.721267 O\n0.942359 0.080995 0.714323 O\n0.721267 0.491075 0.862964 O\n0.862964 0.721267 0.491075 O\n",
"nsites": 34,
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"elements": [
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"P",
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"density": 2.778037060433129,
"density_atomic": 0.07276945939674208,
"volume": 467.2289760273002,
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"formula_full": "Cr3 Fe1 P6 O24",
"formula_reduced": "Cr3Fe(PO4)6",
"formula_anonymous": "AB3C6D24",
"energy": -265.49502431,
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"spacegroup": 146
},
{
"id": "mp-1042994",
"created_at": "2022-09-04T14:43:16.642789Z",
"structure_string": "Cr6 Fe4 O24\n1.0\n6.698269 0.000000 0.000000\n-1.924017 8.270089 0.000000\n-2.498371 -3.658139 8.881645\nCr Fe O\n6 4 24\ndirect\n0.883658 0.894571 0.661719 Cr\n0.116342 0.105429 0.338281 Cr\n0.217695 0.665518 0.260543 Cr\n0.782305 0.334482 0.739457 Cr\n0.597181 0.256959 0.134531 Cr\n0.402819 0.743041 0.865469 Cr\n0.376451 0.958279 0.606942 Fe\n0.623549 0.041721 0.393058 Fe\n0.050169 0.212592 0.018283 Fe\n0.949831 0.787408 0.981717 Fe\n0.074424 0.053846 0.148998 O\n0.925576 0.946154 0.851002 O\n0.570550 0.134987 0.240645 O\n0.429450 0.865013 0.759355 O\n0.179953 0.452855 0.182146 O\n0.820047 0.547145 0.817854 O\n0.979225 0.282155 0.840982 O\n0.020775 0.717845 0.159018 O\n0.239168 0.799722 0.962962 O\n0.760832 0.200278 0.037038 O\n0.892398 0.002653 0.361184 O\n0.107602 0.997347 0.638816 O\n0.543550 0.217747 0.735909 O\n0.456450 0.782253 0.264091 O\n0.344658 0.220180 0.017307 O\n0.655342 0.779820 0.982693 O\n0.333081 0.050051 0.429276 O\n0.666919 0.949949 0.570724 O\n0.222454 0.719615 0.438269 O\n0.777546 0.280385 0.561731 O\n0.703329 0.458593 0.243385 O\n0.296671 0.541407 0.756615 O\n0.165870 0.310058 0.413035 O\n0.834130 0.689942 0.586965 O\n",
"nsites": 34,
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"elements": [
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],
"chemical_system": "Cr-Fe-O",
"density": 3.1028452393751373,
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"volume": 492.0012185272326,
"volume_molar": 8.714413506066219,
"formula_full": "Cr6 Fe4 O24",
"formula_reduced": "Cr3(FeO6)2",
"formula_anonymous": "A2B3C12",
"energy": -265.20143538,
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"spacegroup": 2
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{
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{
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{
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}
]
}