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{
"id": "mp-607310",
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{
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"structure_string": "Cu4 Sb12 Xe4 F92\n1.0\n10.470251 0.000000 0.000000\n0.000000 11.098746 0.000000\n0.000000 10.999301 16.035621\nCu Sb Xe F\n4 12 4 92\ndirect\n0.500000 0.500000 0.500000 Cu\n0.000000 0.500000 0.000000 Cu\n0.000000 0.000000 0.500000 Cu\n0.500000 0.000000 0.000000 Cu\n0.706064 0.222502 0.482965 Sb\n0.793936 0.222502 0.982965 Sb\n0.293936 0.777498 0.517035 Sb\n0.206064 0.777498 0.017035 Sb\n0.788368 0.696820 0.509041 Sb\n0.711632 0.696820 0.009041 Sb\n0.211632 0.303180 0.490959 Sb\n0.288368 0.303180 0.990959 Sb\n0.993327 0.205696 0.256798 Sb\n0.506673 0.205696 0.756798 Sb\n0.006673 0.794304 0.743202 Sb\n0.493327 0.794304 0.243202 Sb\n0.945691 0.788670 0.255812 Xe\n0.554309 0.788670 0.755812 Xe\n0.054309 0.211330 0.744188 Xe\n0.445691 0.211330 0.244188 Xe\n0.060338 0.651562 0.254279 F\n0.439662 0.651562 0.754279 F\n0.939662 0.348438 0.745721 F\n0.560338 0.348438 0.245721 F\n0.076425 0.774112 0.332515 F\n0.423575 0.774112 0.832515 F\n0.923575 0.225888 0.667485 F\n0.576425 0.225888 0.167485 F\n0.851758 0.763976 0.176998 F\n0.648242 0.763976 0.676998 F\n0.148242 0.236024 0.823002 F\n0.351758 0.236024 0.323002 F\n0.055086 0.931173 0.163155 F\n0.444914 0.931173 0.663155 F\n0.944914 0.068827 0.836845 F\n0.555086 0.068827 0.336845 F\n0.869558 0.605086 0.347442 F\n0.630442 0.605086 0.847442 F\n0.130442 0.394914 0.652558 F\n0.369558 0.394914 0.152558 F\n0.576303 0.342820 0.492915 F\n0.923697 0.342820 0.992915 F\n0.423697 0.657180 0.507085 F\n0.076303 0.657180 0.007085 F\n0.685709 0.070406 0.598303 F\n0.814291 0.070406 0.098303 F\n0.314291 0.929594 0.401697 F\n0.185709 0.929594 0.901697 F\n0.577318 0.137328 0.455947 F\n0.922682 0.137328 0.955947 F\n0.422682 0.862672 0.544053 F\n0.077318 0.862672 0.044053 F\n0.837159 0.099499 0.473080 F\n0.662841 0.099499 0.973080 F\n0.162841 0.900501 0.526920 F\n0.337159 0.900501 0.026920 F\n0.727486 0.372344 0.368626 F\n0.772514 0.372344 0.868626 F\n0.272514 0.627656 0.631374 F\n0.227486 0.627656 0.131374 F\n0.836963 0.302268 0.512554 F\n0.663037 0.302268 0.012554 F\n0.163037 0.697732 0.487446 F\n0.336963 0.697732 0.987446 F\n0.666506 0.588086 0.482365 F\n0.833494 0.588086 0.982365 F\n0.333494 0.411914 0.517635 F\n0.166506 0.411914 0.017635 F\n0.910596 0.549608 0.540092 F\n0.589404 0.549608 0.040092 F\n0.089404 0.450392 0.459908 F\n0.410596 0.450392 0.959908 F\n0.845883 0.798459 0.395404 F\n0.654117 0.798459 0.895404 F\n0.154117 0.201541 0.604596 F\n0.345883 0.201541 0.104596 F\n0.908191 0.806506 0.531250 F\n0.591809 0.806506 0.031250 F\n0.091809 0.193494 0.468750 F\n0.408191 0.193494 0.968750 F\n0.664040 0.844328 0.473365 F\n0.835960 0.844328 0.973365 F\n0.335960 0.155672 0.526635 F\n0.164040 0.155672 0.026635 F\n0.723872 0.591238 0.619338 F\n0.776128 0.591238 0.119338 F\n0.276128 0.408762 0.380662 F\n0.223872 0.408762 0.880662 F\n0.020080 0.056998 0.376152 F\n0.479920 0.056998 0.876152 F\n0.979920 0.943002 0.623848 F\n0.520080 0.943002 0.123848 F\n0.953609 0.051447 0.241614 F\n0.546391 0.051447 0.741614 F\n0.046391 0.948553 0.758386 F\n0.453609 0.948553 0.258386 F\n0.169632 0.182003 0.237504 F\n0.330368 0.182003 0.737504 F\n0.830368 0.817997 0.762496 F\n0.669632 0.817997 0.262496 F\n0.970475 0.348580 0.138397 F\n0.529525 0.348580 0.638397 F\n0.029525 0.651420 0.861603 F\n0.470475 0.651420 0.361603 F\n0.038885 0.352652 0.273166 F\n0.461115 0.352652 0.773166 F\n0.961115 0.647348 0.726834 F\n0.538885 0.647348 0.226834 F\n0.817963 0.213980 0.277339 F\n0.682037 0.213980 0.777339 F\n0.182037 0.786020 0.722661 F\n0.317963 0.786020 0.222661 F\n",
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"formula_full": "Cu4 Sb12 Xe4 F92",
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{
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"created_at": "2022-09-04T14:43:19.148067Z",
"structure_string": "Rb4 Tb2 F12\n1.0\n6.005459 3.619282 0.000000\n-6.005459 3.619282 0.000000\n0.000000 0.160766 7.508006\nRb Tb F\n4 2 12\ndirect\n0.643325 0.325369 0.998779 Rb\n0.674631 0.356675 0.501221 Rb\n0.325369 0.643325 0.498779 Rb\n0.356675 0.674631 0.001221 Rb\n0.960925 0.039075 0.250000 Tb\n0.039075 0.960925 0.750000 Tb\n0.129508 0.926331 0.045285 F\n0.073669 0.870492 0.454715 F\n0.870492 0.073669 0.954715 F\n0.926331 0.129508 0.545285 F\n0.004527 0.618623 0.767678 F\n0.381377 0.995473 0.732322 F\n0.702480 0.692120 0.235583 F\n0.307880 0.297520 0.264417 F\n0.297520 0.307880 0.764417 F\n0.692120 0.702480 0.735583 F\n0.618623 0.004527 0.267678 F\n0.995473 0.381377 0.232322 F\n",
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{
"id": "mp-561491",
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"structure_string": "K1 Na1 Mg2 Si4 O10 F2\n1.0\n4.586468 2.675215 0.000000\n-4.586468 2.675215 0.000000\n0.000000 2.053040 10.224546\nK Na Mg Si O F\n1 1 2 4 10 2\ndirect\n0.500000 0.500000 0.000000 K\n0.000000 0.000000 0.500000 Na\n0.334018 0.665982 0.500000 Mg\n0.665982 0.334018 0.500000 Mg\n0.911040 0.251227 0.772605 Si\n0.748773 0.088960 0.227395 Si\n0.251227 0.911040 0.772605 Si\n0.088960 0.748773 0.227395 Si\n0.322397 0.958959 0.616538 O\n0.051958 0.051958 0.829106 O\n0.060678 0.555511 0.838742 O\n0.939322 0.444489 0.161258 O\n0.677603 0.041041 0.383462 O\n0.948042 0.948042 0.170894 O\n0.958959 0.322397 0.616538 O\n0.444489 0.939322 0.161258 O\n0.041041 0.677603 0.383462 O\n0.555511 0.060678 0.838742 O\n0.405259 0.405259 0.392595 F\n0.594741 0.594741 0.607405 F\n",
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{
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{
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{
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{
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"created_at": "2022-09-04T14:43:37.353057Z",
"structure_string": "Gd4 Ga4 Pd8\n1.0\n5.717648 0.000000 0.000000\n0.000000 7.165782 0.000000\n0.000000 0.000000 7.471633\nGd Ga Pd\n4 4 8\ndirect\n0.349783 0.250000 0.532924 Gd\n0.150217 0.250000 0.032924 Gd\n0.650217 0.750000 0.467076 Gd\n0.849783 0.750000 0.967076 Gd\n0.651620 0.250000 0.879242 Ga\n0.848380 0.250000 0.379242 Ga\n0.348380 0.750000 0.120758 Ga\n0.151620 0.750000 0.620758 Ga\n0.912098 0.052799 0.677109 Pd\n0.587902 0.447201 0.177109 Pd\n0.087902 0.552799 0.322891 Pd\n0.412098 0.947201 0.822891 Pd\n0.087902 0.947201 0.322891 Pd\n0.412098 0.552799 0.822891 Pd\n0.912098 0.447201 0.677109 Pd\n0.587902 0.052799 0.177109 Pd\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Gd",
"Ga",
"Pd"
],
"chemical_system": "Ga-Gd-Pd",
"density": 9.542905265240915,
"density_atomic": 0.05226650306970089,
"volume": 306.123407159322,
"volume_molar": 11.52198904902643,
"formula_full": "Gd4 Ga4 Pd8",
"formula_reduced": "GdGaPd2",
"formula_anonymous": "ABC2",
"energy": -123.99143666,
"energy_per_atom": -7.74946479125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -123.99143666,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 28.4231968,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:20.559000Z",
"spacegroup": 62
},
{
"id": "mp-1192551",
"created_at": "2022-09-04T14:43:37.995196Z",
"structure_string": "Ce6 Mg23 Si1\n1.0\n0.000000 7.235154 7.235154\n7.235154 0.000000 7.235154\n7.235154 7.235154 0.000000\nCe Mg Si\n6 23 1\ndirect\n0.796291 0.796291 0.203709 Ce\n0.203709 0.796291 0.203709 Ce\n0.796291 0.203709 0.203709 Ce\n0.203709 0.203709 0.796291 Ce\n0.796291 0.203709 0.796291 Ce\n0.203709 0.796291 0.796291 Ce\n0.829143 0.829143 0.512571 Mg\n0.829143 0.512571 0.829143 Mg\n0.512571 0.829143 0.829143 Mg\n0.829143 0.829143 0.829143 Mg\n0.170857 0.170857 0.487429 Mg\n0.170857 0.487429 0.170857 Mg\n0.487429 0.170857 0.170857 Mg\n0.170857 0.170857 0.170857 Mg\n0.620958 0.620958 0.137126 Mg\n0.620958 0.137126 0.620958 Mg\n0.137126 0.620958 0.620958 Mg\n0.620958 0.620958 0.620958 Mg\n0.379042 0.379042 0.862874 Mg\n0.379042 0.862874 0.379042 Mg\n0.862874 0.379042 0.379042 Mg\n0.379042 0.379042 0.379042 Mg\n0.000000 0.000000 0.500000 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.000000 0.500000 0.000000 Mg\n0.500000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.000000 0.000000 0.000000 Si\n",
"nsites": 30,
"nelements": 3,
"elements": [
"Ce",
"Mg",
"Si"
],
"chemical_system": "Ce-Mg-Si",
"density": 3.1299837032980755,
"density_atomic": 0.039604808761502706,
"volume": 757.4837737674187,
"volume_molar": 15.205579696811304,
"formula_full": "Ce6 Mg23 Si1",
"formula_reduced": "Ce6Mg23Si",
"formula_anonymous": "AB6C23",
"energy": -79.76192463,
"energy_per_atom": -2.658730821,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -79.83292463,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.8578612,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:17.091000Z",
"spacegroup": 225
},
{
"id": "mp-13985",
"created_at": "2022-09-04T14:43:16.436470Z",
"structure_string": "Li4 Pd2 F12\n1.0\n4.744661 0.000000 0.000000\n0.000000 4.744661 0.000000\n0.000000 0.000000 9.255822\nLi Pd F\n4 2 12\ndirect\n0.000000 0.000000 0.335958 Li\n0.500000 0.500000 0.835958 Li\n0.000000 0.000000 0.664042 Li\n0.500000 0.500000 0.164042 Li\n0.500000 0.500000 0.500000 Pd\n0.000000 0.000000 0.000000 Pd\n0.308633 0.691367 0.658899 F\n0.191367 0.191367 0.841101 F\n0.708936 0.291064 0.000000 F\n0.791064 0.791064 0.500000 F\n0.291064 0.708936 0.000000 F\n0.208936 0.208936 0.500000 F\n0.191367 0.191367 0.158899 F\n0.308633 0.691367 0.341101 F\n0.808633 0.808633 0.841101 F\n0.691367 0.308633 0.658899 F\n0.808633 0.808633 0.158899 F\n0.691367 0.308633 0.341101 F\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Li",
"Pd",
"F"
],
"chemical_system": "F-Li-Pd",
"density": 3.7343236890658016,
"density_atomic": 0.08638674987933834,
"volume": 208.3652877917239,
"volume_molar": 6.971139403220393,
"formula_full": "Li4 Pd2 F12",
"formula_reduced": "Li2PdF6",
"formula_anonymous": "AB2C6",
"energy": -83.53184078,
"energy_per_atom": -4.640657821111111,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -77.98784078,
"band_gap": 1.6748999999999998,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 3.69e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:06.519000Z",
"spacegroup": 136
}
]
}