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{
"id": "mp-1218976",
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{
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{
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"structure_string": "Rb12 Sb4 S16\n1.0\n9.737190 0.000000 0.000000\n0.000000 10.136712 0.000000\n0.000000 0.000000 11.321259\nRb Sb S\n12 4 16\ndirect\n0.363545 0.571345 0.750000 Rb\n0.935434 0.705206 0.043842 Rb\n0.064566 0.294794 0.543842 Rb\n0.564566 0.205206 0.956158 Rb\n0.564566 0.205206 0.543842 Rb\n0.064566 0.294794 0.956158 Rb\n0.935434 0.705206 0.456158 Rb\n0.435434 0.794794 0.043842 Rb\n0.636455 0.428655 0.250000 Rb\n0.863545 0.928655 0.750000 Rb\n0.136455 0.071345 0.250000 Rb\n0.435434 0.794794 0.456158 Rb\n0.279457 0.015737 0.750000 Sb\n0.779457 0.484263 0.750000 Sb\n0.220543 0.515737 0.250000 Sb\n0.720543 0.984263 0.250000 Sb\n0.844296 0.036596 0.423005 S\n0.344296 0.463404 0.076995 S\n0.655704 0.536596 0.576995 S\n0.155704 0.963404 0.923005 S\n0.155704 0.963404 0.576995 S\n0.655704 0.536596 0.923005 S\n0.344296 0.463404 0.423005 S\n0.844296 0.036596 0.076995 S\n0.493654 0.904467 0.750000 S\n0.993654 0.595533 0.750000 S\n0.006346 0.404467 0.250000 S\n0.506346 0.095533 0.250000 S\n0.318122 0.246489 0.750000 S\n0.681878 0.753511 0.250000 S\n0.181878 0.746489 0.250000 S\n0.818122 0.253511 0.750000 S\n",
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{
"id": "mp-27292",
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"structure_string": "Hg6 As4 F24\n1.0\n8.781421 0.000000 0.000000\n0.000000 6.118012 0.000000\n0.000000 0.472787 11.553784\nHg As F\n6 4 24\ndirect\n0.735291 0.761121 0.570256 Hg\n0.235291 0.238879 0.929744 Hg\n0.264709 0.238879 0.429744 Hg\n0.764709 0.761121 0.070256 Hg\n0.500000 0.000000 0.500000 Hg\n0.000000 0.000000 0.000000 Hg\n0.141498 0.700512 0.672247 As\n0.641498 0.299488 0.827753 As\n0.858502 0.299488 0.327753 As\n0.358502 0.700512 0.172247 As\n0.967552 0.575345 0.621162 F\n0.467552 0.424655 0.878838 F\n0.032448 0.424655 0.378838 F\n0.532448 0.575345 0.121162 F\n0.213682 0.433158 0.701704 F\n0.713682 0.566842 0.798296 F\n0.786318 0.566842 0.298296 F\n0.286318 0.433158 0.201704 F\n0.063476 0.698696 0.813847 F\n0.563476 0.301304 0.686153 F\n0.190094 0.824128 0.220329 F\n0.690094 0.175872 0.279671 F\n0.809906 0.175872 0.779671 F\n0.309906 0.824128 0.720329 F\n0.282112 0.691151 0.029995 F\n0.782112 0.308849 0.470005 F\n0.717888 0.308849 0.970005 F\n0.217888 0.691151 0.529995 F\n0.441039 0.958432 0.138408 F\n0.941039 0.041568 0.361592 F\n0.558961 0.041568 0.861592 F\n0.058961 0.958432 0.638408 F\n0.436524 0.698696 0.313847 F\n0.936524 0.301304 0.186153 F\n",
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"density": 5.241141191568866,
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"formula_full": "Hg6 As4 F24",
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"spacegroup": 14
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{
"id": "mp-1179847",
"created_at": "2022-09-04T14:41:55.013205Z",
"structure_string": "Pt4 N8 Cl8\n1.0\n5.209054 0.000000 0.000000\n0.000000 9.201537 0.000000\n0.000000 0.000000 9.425450\nPt N Cl\n4 8 8\ndirect\n0.500000 0.250853 0.502981 Pt\n0.000000 0.749147 0.002981 Pt\n0.000000 0.249588 0.509074 Pt\n0.500000 0.750412 0.009074 Pt\n0.500000 0.966604 0.980298 N\n0.500000 0.532130 0.999287 N\n0.000000 0.033396 0.480298 N\n0.000000 0.467870 0.499287 N\n0.500000 0.741001 0.798578 N\n0.500000 0.760162 0.206436 N\n0.000000 0.239838 0.706436 N\n0.000000 0.258999 0.298578 N\n0.500000 0.502007 0.508945 Cl\n0.500000 0.000107 0.489843 Cl\n0.000000 0.497993 0.008945 Cl\n0.000000 0.999893 0.989843 Cl\n0.500000 0.261178 0.257618 Cl\n0.500000 0.240311 0.748218 Cl\n0.000000 0.759689 0.248218 Cl\n0.000000 0.738822 0.757618 Cl\n",
"nsites": 20,
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"elements": [
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"formula_full": "Pt4 N8 Cl8",
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{
"id": "mp-1189716",
"created_at": "2022-09-04T14:42:02.186080Z",
"structure_string": "Al2 Hg4 O4 F10\n1.0\n-4.471912 4.471912 3.700911\n4.471912 -4.471912 3.700911\n4.471912 4.471912 -3.700911\nAl Hg O F\n2 4 4 10\ndirect\n0.762227 0.762227 0.000000 Al\n0.262227 0.262227 0.000000 Al\n0.888626 0.388626 0.290786 Hg\n0.097840 0.597840 0.709214 Hg\n0.388626 0.097840 0.500000 Hg\n0.597840 0.888626 0.500000 Hg\n0.685474 0.185474 0.942024 O\n0.243450 0.743450 0.057976 O\n0.185474 0.243450 0.500000 O\n0.743450 0.685474 0.500000 O\n0.513412 0.513412 0.000000 F\n0.013412 0.013412 0.000000 F\n0.721650 0.562032 0.758645 F\n0.803386 0.963004 0.241355 F\n0.221650 0.463004 0.159618 F\n0.303386 0.062032 0.840382 F\n0.562032 0.803386 0.840382 F\n0.963004 0.721650 0.159618 F\n0.463004 0.303386 0.241355 F\n0.062032 0.221650 0.758645 F\n",
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{
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"structure_string": "Ca6 Al6 Si6\n1.0\n2.102802 -3.642161 0.000000\n2.102802 3.642161 0.000000\n0.000000 0.000000 26.286037\nCa Al Si\n6 6 6\ndirect\n0.000000 0.000000 0.332874 Ca\n0.000000 0.000000 0.832874 Ca\n0.000000 0.000000 0.167126 Ca\n0.000000 0.000000 0.000000 Ca\n0.000000 0.000000 0.667126 Ca\n0.000000 0.000000 0.500000 Ca\n0.333333 0.666667 0.409449 Al\n0.333333 0.666667 0.250000 Al\n0.333333 0.666667 0.090551 Al\n0.666667 0.333333 0.909449 Al\n0.666667 0.333333 0.750000 Al\n0.666667 0.333333 0.590551 Al\n0.333333 0.666667 0.578574 Si\n0.333333 0.666667 0.921426 Si\n0.333333 0.666667 0.750000 Si\n0.666667 0.333333 0.250000 Si\n0.666667 0.333333 0.078574 Si\n0.666667 0.333333 0.421426 Si\n",
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{
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{
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{
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"created_at": "2022-09-04T14:44:02.733645Z",
"structure_string": "Sr32 As24\n1.0\n11.050905 0.000000 0.000000\n0.000000 12.285331 0.000000\n0.000000 0.000000 12.935136\nSr As\n32 24\ndirect\n0.000000 0.602530 0.793800 Sr\n0.000000 0.397470 0.206200 Sr\n0.000000 0.102530 0.706200 Sr\n0.000000 0.897470 0.293800 Sr\n0.723576 0.403823 0.764139 Sr\n0.723576 0.596177 0.235861 Sr\n0.276424 0.903823 0.735861 Sr\n0.276424 0.096177 0.264139 Sr\n0.276424 0.596177 0.235861 Sr\n0.276424 0.403823 0.764139 Sr\n0.723576 0.096177 0.264139 Sr\n0.723576 0.903823 0.735861 Sr\n0.000000 0.774205 0.576575 Sr\n0.000000 0.225795 0.423425 Sr\n0.000000 0.274205 0.923425 Sr\n0.000000 0.725795 0.076575 Sr\n0.677038 0.673655 0.932945 Sr\n0.677038 0.326345 0.067055 Sr\n0.322962 0.173655 0.567055 Sr\n0.322962 0.826345 0.432945 Sr\n0.322962 0.326345 0.067055 Sr\n0.322962 0.673655 0.932945 Sr\n0.677038 0.826345 0.432945 Sr\n0.677038 0.173655 0.567055 Sr\n0.500000 0.123185 0.867827 Sr\n0.500000 0.876815 0.132173 Sr\n0.500000 0.623185 0.632173 Sr\n0.500000 0.376815 0.367827 Sr\n0.817742 0.000000 0.000000 Sr\n0.182258 0.500000 0.500000 Sr\n0.182258 0.000000 0.000000 Sr\n0.817742 0.500000 0.500000 Sr\n0.883382 0.500000 0.000000 As\n0.116618 0.000000 0.500000 As\n0.116618 0.500000 0.000000 As\n0.883382 0.000000 0.500000 As\n0.500000 0.864069 0.886355 As\n0.500000 0.135931 0.113645 As\n0.500000 0.364069 0.613645 As\n0.500000 0.635931 0.386355 As\n0.233815 0.837778 0.177102 As\n0.233815 0.162222 0.822898 As\n0.766185 0.337778 0.322898 As\n0.766185 0.662222 0.677102 As\n0.766185 0.162222 0.822898 As\n0.766185 0.837778 0.177102 As\n0.233815 0.662222 0.677102 As\n0.233815 0.337778 0.322898 As\n0.500000 0.462078 0.907869 As\n0.500000 0.537922 0.092131 As\n0.500000 0.962078 0.592131 As\n0.500000 0.037922 0.407869 As\n0.000000 0.860376 0.858047 As\n0.000000 0.139624 0.141953 As\n0.000000 0.360376 0.641953 As\n0.000000 0.639624 0.358047 As\n",
"nsites": 56,
"nelements": 2,
"elements": [
"Sr",
"As"
],
"chemical_system": "As-Sr",
"density": 4.351470856080429,
"density_atomic": 0.0318883699812445,
"volume": 1756.1261373013742,
"volume_molar": 18.885069269899933,
"formula_full": "Sr32 As24",
"formula_reduced": "Sr4As3",
"formula_anonymous": "A3B4",
"energy": -229.07919509,
"energy_per_atom": -4.090699912321429,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -229.07919509,
"band_gap": 0.5853000000000002,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0039716,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:36.482000Z",
"spacegroup": 55
},
{
"id": "mp-1093651",
"created_at": "2022-09-04T14:40:52.666028Z",
"structure_string": "Cu1 Si1 Ir2\n1.0\n-4.611839 4.942561 6.959663\n4.611839 -4.942561 6.959663\n4.611839 4.942561 -6.959663\nCu Si Ir\n1 1 2\ndirect\n0.000000 0.500000 0.500000 Cu\n0.000000 0.000000 0.000000 Si\n0.000000 0.230967 0.230967 Ir\n0.000000 0.769033 0.769033 Ir\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Cu",
"Si",
"Ir"
],
"chemical_system": "Cu-Ir-Si",
"density": 1.2457802156072797,
"density_atomic": 0.00630355597454788,
"volume": 634.5624622278219,
"volume_molar": 95.53561171370318,
"formula_full": "Cu1 Si1 Ir2",
"formula_reduced": "CuSiIr2",
"formula_anonymous": "ABC2",
"energy": -16.36272871,
"energy_per_atom": -4.0906821775,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -16.36272871,
"band_gap": 0.0583,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.000004,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:57.549000Z",
"spacegroup": 71
}
]
}