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{
"id": "mp-1105620",
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"structure_string": "Na4 Sr1 Si3 O9\n1.0\n0.002802 0.000000 6.693998\n6.323747 0.000000 -2.226379\n-3.163274 5.467394 -2.233810\nNa Sr Si O\n4 1 3 9\ndirect\n0.496252 0.496252 0.992504 Na\n0.524729 0.024729 0.049459 Na\n0.470128 0.443740 0.467043 Na\n0.996915 0.023303 0.467043 Na\n0.995195 0.495195 0.990389 Sr\n0.960765 0.960765 0.921529 Si\n0.496820 0.961443 0.530506 Si\n0.033686 0.569064 0.530506 Si\n0.738964 0.977465 0.730941 O\n0.991977 0.753476 0.730941 O\n0.867166 0.838059 0.066199 O\n0.199033 0.228139 0.066199 O\n0.458620 0.834416 0.259426 O\n0.800806 0.425010 0.259426 O\n0.530599 0.231021 0.653866 O\n0.123267 0.422845 0.653866 O\n0.263079 0.763079 0.526157 O\n",
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{
"id": "mp-1105619",
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"structure_string": "Nd14 Ni6\n1.0\n0.000000 0.000000 -6.358240\n-4.964206 -8.598776 0.000000\n-4.964206 8.598776 0.000000\nNd Ni\n14 6\ndirect\n0.464216 0.333312 0.666688 Nd\n0.964216 0.666688 0.333312 Nd\n0.250651 0.125369 0.874631 Nd\n0.250650 0.749278 0.874624 Nd\n0.250650 0.125376 0.250722 Nd\n0.750651 0.874631 0.125369 Nd\n0.750650 0.250722 0.125376 Nd\n0.750650 0.874624 0.749278 Nd\n0.435577 0.539344 0.460656 Nd\n0.435531 0.921341 0.460684 Nd\n0.435531 0.539316 0.078659 Nd\n0.935577 0.460656 0.539344 Nd\n0.935531 0.078659 0.539316 Nd\n0.935531 0.460684 0.921341 Nd\n0.190091 0.811792 0.188208 Ni\n0.190051 0.376393 0.188199 Ni\n0.190051 0.811801 0.623607 Ni\n0.690091 0.188208 0.811792 Ni\n0.690051 0.623607 0.811801 Ni\n0.690051 0.188199 0.376393 Ni\n",
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{
"id": "mp-1105618",
"created_at": "2022-09-04T14:45:57.962939Z",
"structure_string": "K2 Be4 B2 O6 F4\n1.0\n13.180523 -2.225039 0.000000\n13.180523 2.225039 0.000000\n12.804909 0.000000 3.835533\nK Be B O F\n2 4 2 6 4\ndirect\n0.000000 0.000000 0.000000 K\n0.500000 0.500000 0.500000 K\n0.598082 0.598082 0.598082 Be\n0.098082 0.098082 0.098082 Be\n0.401918 0.401918 0.401918 Be\n0.901918 0.901918 0.901918 Be\n0.250000 0.250000 0.250000 B\n0.750000 0.750000 0.750000 B\n0.250000 0.559975 0.940025 O\n0.940025 0.250000 0.559975 O\n0.559975 0.940025 0.250000 O\n0.440025 0.059975 0.750000 O\n0.750000 0.440025 0.059975 O\n0.059975 0.750000 0.440025 O\n0.637439 0.637439 0.637439 F\n0.137439 0.137439 0.137439 F\n0.362561 0.362561 0.362561 F\n0.862561 0.862561 0.862561 F\n",
"nsites": 18,
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{
"id": "mp-1105617",
"created_at": "2022-09-04T14:48:29.783677Z",
"structure_string": "Tc4 B16\n1.0\n2.655786 -4.599956 0.000000\n2.655786 4.599956 0.000000\n0.000000 0.000000 6.463218\nTc B\n4 16\ndirect\n0.333333 0.666667 0.250000 Tc\n0.666667 0.333333 0.750000 Tc\n0.000000 0.000000 0.250000 Tc\n0.000000 0.000000 0.750000 Tc\n0.336073 0.336073 0.500000 B\n0.663927 0.000000 0.500000 B\n0.000000 0.663927 0.500000 B\n0.663927 0.663927 0.500000 B\n0.000000 0.336073 0.500000 B\n0.336073 0.000000 0.500000 B\n0.663927 0.663927 0.000000 B\n0.336073 0.000000 0.000000 B\n0.000000 0.336073 0.000000 B\n0.336073 0.336073 0.000000 B\n0.000000 0.663927 0.000000 B\n0.663927 0.000000 0.000000 B\n0.333333 0.666667 0.881822 B\n0.666667 0.333333 0.118178 B\n0.666667 0.333333 0.381822 B\n0.333333 0.666667 0.618178 B\n",
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"updated_at": "2021-11-28T01:39:51.651000Z",
"spacegroup": 194
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{
"id": "mp-1105616",
"created_at": "2022-09-04T14:44:18.131037Z",
"structure_string": "Al2 C6 N2 Cl6\n1.0\n10.974363 0.000000 0.000000\n0.000000 6.748712 0.000000\n0.000000 2.081536 7.537503\nAl C N Cl\n2 6 2 6\ndirect\n0.250000 0.948251 0.286698 Al\n0.750000 0.051749 0.713302 Al\n0.250000 0.494787 0.797369 C\n0.750000 0.505213 0.202631 C\n0.367520 0.609590 0.776122 C\n0.867520 0.390410 0.223878 C\n0.632480 0.390410 0.223878 C\n0.132480 0.609590 0.776122 C\n0.250000 0.710521 0.758745 N\n0.750000 0.289479 0.241255 N\n0.250000 0.230601 0.346447 Cl\n0.750000 0.769399 0.653553 Cl\n0.411448 0.800195 0.257124 Cl\n0.911448 0.199805 0.742876 Cl\n0.588552 0.199805 0.742876 Cl\n0.088552 0.800195 0.257124 Cl\n",
"nsites": 16,
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{
"id": "mp-1105615",
"created_at": "2022-09-04T14:41:13.390518Z",
"structure_string": "Dy12 Ir4\n1.0\n6.370171 0.000000 0.000000\n0.000000 7.259591 0.000000\n0.000000 0.000000 9.262660\nDy Ir\n12 4\ndirect\n0.328109 0.676959 0.062841 Dy\n0.171891 0.176959 0.437159 Dy\n0.671891 0.323041 0.562841 Dy\n0.828109 0.823041 0.937159 Dy\n0.671891 0.323041 0.937159 Dy\n0.828109 0.823041 0.562841 Dy\n0.328109 0.676959 0.437159 Dy\n0.171891 0.176959 0.062841 Dy\n0.867223 0.534502 0.250000 Dy\n0.632777 0.034502 0.250000 Dy\n0.132777 0.465498 0.750000 Dy\n0.367223 0.965498 0.750000 Dy\n0.048601 0.882463 0.250000 Ir\n0.451399 0.382463 0.250000 Ir\n0.951399 0.117537 0.750000 Ir\n0.548601 0.617537 0.750000 Ir\n",
"nsites": 16,
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"density": 10.539942791692699,
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"volume": 428.35019318008466,
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{
"id": "mp-1105614",
"created_at": "2022-09-04T14:40:28.767411Z",
"structure_string": "Nd4 Sc4 S12\n1.0\n6.515513 0.000000 0.000000\n0.000000 7.170134 0.000000\n0.000000 0.000000 9.609433\nNd Sc S\n4 4 12\ndirect\n0.537867 0.402607 0.750000 Nd\n0.462133 0.597393 0.250000 Nd\n0.037867 0.097393 0.250000 Nd\n0.962133 0.902607 0.750000 Nd\n0.000000 0.500000 0.000000 Sc\n0.000000 0.500000 0.500000 Sc\n0.500000 0.000000 0.500000 Sc\n0.500000 0.000000 0.000000 Sc\n0.821850 0.188440 0.562515 S\n0.178150 0.811560 0.062515 S\n0.321850 0.311560 0.062515 S\n0.678150 0.688440 0.562515 S\n0.821850 0.188440 0.937485 S\n0.178150 0.811560 0.437485 S\n0.321850 0.311560 0.437485 S\n0.678150 0.688440 0.937485 S\n0.871298 0.462698 0.250000 S\n0.128702 0.537302 0.750000 S\n0.371298 0.037302 0.750000 S\n0.628702 0.962698 0.250000 S\n",
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{
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"structure_string": "Li8 Si2 Pt6\n1.0\n3.494354 2.017466 5.500177\n-3.494354 2.017466 5.500177\n0.000000 -4.034932 5.500177\nLi Si Pt\n8 2 6\ndirect\n0.275102 0.275102 0.275102 Li\n0.724898 0.724898 0.724898 Li\n0.557125 0.844454 0.342594 Li\n0.342594 0.557125 0.844454 Li\n0.844454 0.342594 0.557125 Li\n0.657406 0.155546 0.442875 Li\n0.155546 0.442875 0.657406 Li\n0.442875 0.657406 0.155546 Li\n0.899128 0.899128 0.899128 Si\n0.100872 0.100872 0.100872 Si\n0.891883 0.500000 0.108117 Pt\n0.108117 0.891883 0.500000 Pt\n0.500000 0.108117 0.891883 Pt\n0.263645 0.000000 0.736355 Pt\n0.736355 0.263645 0.000000 Pt\n0.000000 0.736355 0.263645 Pt\n",
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{
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"structure_string": "Cs2 Sc2 U2 Se10\n1.0\n-4.159043 0.000000 0.000000\n0.000000 0.000000 -10.713719\n2.079522 -10.849072 0.000000\nCs Sc U Se\n2 2 2 10\ndirect\n0.158633 0.750000 0.317266 Cs\n0.841367 0.250000 0.682734 Cs\n0.000000 0.500000 0.000000 Sc\n0.000000 0.000000 0.000000 Sc\n0.383277 0.750000 0.766553 U\n0.616723 0.250000 0.233447 U\n0.804764 0.638563 0.609527 Se\n0.195236 0.361437 0.390473 Se\n0.804764 0.861437 0.609527 Se\n0.195236 0.138563 0.390473 Se\n0.582836 0.513640 0.165673 Se\n0.417164 0.486360 0.834327 Se\n0.582836 0.986360 0.165673 Se\n0.417164 0.013640 0.834327 Se\n0.978626 0.750000 0.957253 Se\n0.021374 0.250000 0.042747 Se\n",
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{
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"structure_string": "K2 Os2 N2 O2 F10\n1.0\n4.942209 0.000000 0.000000\n0.000000 6.293064 0.000000\n-1.514520 0.000000 9.376971\nK Os N O F\n2 2 2 2 10\ndirect\n0.291898 0.250000 0.889711 K\n0.708102 0.750000 0.110289 K\n0.903837 0.750000 0.733246 Os\n0.096163 0.250000 0.266754 Os\n0.656819 0.750000 0.578437 N\n0.343181 0.250000 0.421563 N\n0.495080 0.750000 0.474257 O\n0.504920 0.250000 0.525743 O\n0.126588 0.527964 0.668008 F\n0.873412 0.027964 0.331992 F\n0.873412 0.472036 0.331992 F\n0.126588 0.972036 0.668008 F\n0.729298 0.968037 0.834402 F\n0.270702 0.468037 0.165598 F\n0.270702 0.031963 0.165598 F\n0.729298 0.531963 0.834402 F\n0.177832 0.750000 0.906575 F\n0.822168 0.250000 0.093425 F\n",
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{
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"created_at": "2022-09-04T14:39:58.040006Z",
"structure_string": "Tb12 Rh4\n1.0\n6.287610 0.000000 0.000000\n0.000000 7.165334 0.000000\n0.000000 0.000000 9.564792\nTb Rh\n12 4\ndirect\n0.330542 0.677797 0.063341 Tb\n0.169458 0.177797 0.436659 Tb\n0.669458 0.322203 0.563341 Tb\n0.830542 0.822203 0.936659 Tb\n0.669458 0.322203 0.936659 Tb\n0.830542 0.822203 0.563341 Tb\n0.330542 0.677797 0.436659 Tb\n0.169458 0.177797 0.063341 Tb\n0.865879 0.531498 0.250000 Tb\n0.634121 0.031498 0.250000 Tb\n0.134121 0.468502 0.750000 Tb\n0.365879 0.968502 0.750000 Tb\n0.061713 0.881813 0.250000 Rh\n0.438287 0.381813 0.250000 Rh\n0.938287 0.118187 0.750000 Rh\n0.561713 0.618187 0.750000 Rh\n",
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"elements": [
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"Rh"
],
"chemical_system": "Rh-Tb",
"density": 8.935132591141588,
"density_atomic": 0.037129783545267775,
"volume": 430.9209069450451,
"volume_molar": 16.219164737812022,
"formula_full": "Tb12 Rh4",
"formula_reduced": "Tb3Rh",
"formula_anonymous": "AB3",
"energy": -93.19766914,
"energy_per_atom": -5.82485432125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -93.19766914,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.17e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:43.008000Z",
"spacegroup": 62
},
{
"id": "mp-1105606",
"created_at": "2022-09-04T14:42:58.414233Z",
"structure_string": "Ti6 Ge6 Ir6\n1.0\n-3.293699 3.728490 5.662649\n3.293699 -3.728490 5.662649\n3.293699 3.728490 -5.662649\nTi Ge Ir\n6 6 6\ndirect\n0.446865 0.402763 0.455898 Ti\n0.553135 0.009033 0.955898 Ti\n0.024687 0.006983 0.482296 Ti\n0.975313 0.457608 0.982296 Ti\n0.250194 0.579018 0.828824 Ti\n0.749806 0.578631 0.328824 Ti\n0.169681 0.670916 0.505617 Ge\n0.830319 0.335936 0.501236 Ge\n0.665300 0.670916 0.001236 Ge\n0.334700 0.335936 0.005617 Ge\n0.211439 0.961624 0.250186 Ge\n0.788561 0.038747 0.750186 Ge\n0.418921 0.750954 0.418151 Ir\n0.581079 0.999230 0.332033 Ir\n0.832804 0.750954 0.832033 Ir\n0.167196 0.999230 0.918151 Ir\n0.000000 0.255759 0.255759 Ir\n0.500000 0.255759 0.755759 Ir\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Ti",
"Ge",
"Ir"
],
"chemical_system": "Ge-Ir-Ti",
"density": 11.201212483244849,
"density_atomic": 0.06471068253163881,
"volume": 278.16118291132705,
"volume_molar": 9.306254430333988,
"formula_full": "Ti6 Ge6 Ir6",
"formula_reduced": "TiGeIr",
"formula_anonymous": "ABC",
"energy": -140.88004263,
"energy_per_atom": -7.826669034999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -140.88004263,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.7271008,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:04.930000Z",
"spacegroup": 46
}
]
}