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{
"id": "mp-549767",
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{
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{
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"formula_full": "Pd4 I8",
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{
"id": "mp-1105498",
"created_at": "2022-09-04T14:39:24.244186Z",
"structure_string": "Co8 Si12\n1.0\n5.391410 0.000000 0.000000\n0.000000 5.391410 0.000000\n0.000000 0.000000 8.431887\nCo Si\n8 12\ndirect\n0.500000 0.000000 0.130341 Co\n0.500000 0.000000 0.630341 Co\n0.000000 0.500000 0.869659 Co\n0.000000 0.500000 0.369659 Co\n0.500000 0.500000 0.250000 Co\n0.500000 0.500000 0.750000 Co\n0.000000 0.000000 0.500000 Co\n0.000000 0.000000 0.000000 Co\n0.346045 0.204882 0.408804 Si\n0.653955 0.795118 0.408804 Si\n0.346045 0.795118 0.908804 Si\n0.653955 0.204882 0.908804 Si\n0.204882 0.653955 0.591196 Si\n0.795118 0.346045 0.591196 Si\n0.795118 0.653955 0.091196 Si\n0.204882 0.346045 0.091196 Si\n0.172419 0.172419 0.750000 Si\n0.827581 0.827581 0.750000 Si\n0.172419 0.827581 0.250000 Si\n0.827581 0.172419 0.250000 Si\n",
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"elements": [
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"formula_full": "Co8 Si12",
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"spacegroup": 116
},
{
"id": "mp-1192182",
"created_at": "2022-09-04T14:39:30.522458Z",
"structure_string": "Sr8 Li4 H8 N4\n1.0\n3.844221 0.000000 0.000000\n0.000000 7.295106 0.000000\n0.000000 0.000000 14.266079\nSr Li H N\n8 4 8 4\ndirect\n0.250000 0.359317 0.101967 Sr\n0.250000 0.859317 0.398033 Sr\n0.750000 0.640683 0.898033 Sr\n0.750000 0.140683 0.601967 Sr\n0.250000 0.386428 0.412200 Sr\n0.250000 0.886428 0.087800 Sr\n0.750000 0.613572 0.587800 Sr\n0.750000 0.113572 0.912200 Sr\n0.250000 0.382766 0.730707 Li\n0.250000 0.882766 0.769293 Li\n0.750000 0.617234 0.269293 Li\n0.750000 0.117234 0.230707 Li\n0.250000 0.380268 0.921536 H\n0.250000 0.880268 0.578464 H\n0.750000 0.619732 0.078464 H\n0.750000 0.119732 0.421536 H\n0.250000 0.114707 0.268643 H\n0.250000 0.614707 0.231357 H\n0.750000 0.885293 0.731357 H\n0.750000 0.385293 0.768643 H\n0.250000 0.367999 0.593472 N\n0.250000 0.867999 0.906528 N\n0.750000 0.632001 0.406528 N\n0.750000 0.132001 0.093472 N\n",
"nsites": 24,
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"elements": [
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"Li",
"H",
"N"
],
"chemical_system": "H-Li-N-Sr",
"density": 3.2906069086552043,
"density_atomic": 0.05998831503426404,
"volume": 400.07791494546416,
"volume_molar": 10.03885632820372,
"formula_full": "Sr8 Li4 H8 N4",
"formula_reduced": "Sr2LiH2N",
"formula_anonymous": "ABC2D2",
"energy": -96.43928208,
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},
{
"id": "mp-24609",
"created_at": "2022-09-04T14:39:19.540101Z",
"structure_string": "Rb2 Mn2 P6 H2 O20\n1.0\n4.240953 6.204578 0.000000\n-4.240953 6.204578 0.000000\n0.000000 3.091003 8.736224\nRb Mn P H O\n2 2 6 2 20\ndirect\n0.438482 0.561518 0.750000 Rb\n0.561518 0.438482 0.250000 Rb\n0.000000 0.500000 0.500000 Mn\n0.500000 0.000000 0.000000 Mn\n0.870037 0.129963 0.750000 P\n0.129963 0.870037 0.250000 P\n0.268238 0.144366 0.706051 P\n0.855634 0.731762 0.793949 P\n0.731762 0.855634 0.293949 P\n0.144366 0.268238 0.206051 P\n0.000000 0.500000 0.000000 H\n0.500000 0.000000 0.500000 H\n0.845875 0.287485 0.609139 O\n0.712515 0.154125 0.890861 O\n0.154125 0.712515 0.390861 O\n0.287485 0.845875 0.109139 O\n0.369159 0.150388 0.825266 O\n0.849612 0.630841 0.674734 O\n0.630841 0.849612 0.174734 O\n0.150388 0.369159 0.325266 O\n0.095649 0.070372 0.301197 O\n0.929628 0.904351 0.198803 O\n0.904351 0.929628 0.698803 O\n0.070372 0.095649 0.801197 O\n0.350283 0.216045 0.105884 O\n0.783955 0.649717 0.394116 O\n0.649717 0.783955 0.894116 O\n0.216045 0.350283 0.605884 O\n0.981787 0.378490 0.114445 O\n0.621510 0.018213 0.385555 O\n0.018213 0.621510 0.885555 O\n0.378490 0.981787 0.614445 O\n",
"nsites": 32,
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"elements": [
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"volume": 459.75817975548557,
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"formula_full": "Rb2 Mn2 P6 H2 O20",
"formula_reduced": "RbMnP3HO10",
"formula_anonymous": "ABCD3E10",
"energy": -237.85280537,
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"updated_at": "2021-11-28T01:34:23.801000Z",
"spacegroup": 15
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{
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"created_at": "2022-09-04T14:39:31.490195Z",
"structure_string": "Cr2 S2\n1.0\n1.692988 -2.932341 0.000000\n1.692988 2.932341 0.000000\n0.000000 0.000000 5.745644\nCr S\n2 2\ndirect\n0.000000 0.000000 0.500000 Cr\n0.000000 0.000000 0.000000 Cr\n0.333333 0.666667 0.750000 S\n0.666667 0.333333 0.250000 S\n",
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{
"id": "mp-1079097",
"created_at": "2022-09-04T14:39:17.290578Z",
"structure_string": "Er3 Mg3 Ag3\n1.0\n3.768945 -6.528004 0.000000\n3.768945 6.528004 0.000000\n0.000000 0.000000 4.282893\nEr Mg Ag\n3 3 3\ndirect\n0.414659 0.414659 0.500000 Er\n0.585341 0.000000 0.500000 Er\n0.000000 0.585341 0.500000 Er\n0.754618 0.754618 0.000000 Mg\n0.245382 0.000000 0.000000 Mg\n0.000000 0.245382 0.000000 Mg\n0.666667 0.333333 0.000000 Ag\n0.333333 0.666667 0.000000 Ag\n0.000000 0.000000 0.500000 Ag\n",
"nsites": 9,
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"formula_full": "Er3 Mg3 Ag3",
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{
"id": "mp-1198458",
"created_at": "2022-09-04T14:39:29.611759Z",
"structure_string": "Rb8 Sc4 Si16 O40 F4\n1.0\n0.000000 -8.518649 0.000000\n-10.879039 0.000000 4.220593\n0.010752 0.000000 -11.840578\nRb Sc Si O F\n8 4 16 40 4\ndirect\n0.250000 0.554570 0.448415 Rb\n0.750000 0.445430 0.551585 Rb\n0.750000 0.920192 0.919438 Rb\n0.250000 0.079808 0.080562 Rb\n0.250000 0.988604 0.471901 Rb\n0.750000 0.011396 0.528099 Rb\n0.750000 0.529589 0.965966 Rb\n0.250000 0.470411 0.034034 Rb\n0.503592 0.706477 0.291402 Sc\n0.003592 0.293523 0.708598 Sc\n0.496408 0.293523 0.708598 Sc\n0.996408 0.706477 0.291402 Sc\n0.439286 0.609839 0.770507 Si\n0.939286 0.390161 0.229493 Si\n0.560714 0.390161 0.229493 Si\n0.060714 0.609839 0.770507 Si\n0.566457 0.979088 0.246287 Si\n0.066457 0.020912 0.753713 Si\n0.433543 0.020912 0.753713 Si\n0.933543 0.979088 0.246287 Si\n0.937238 0.756270 0.609103 Si\n0.437238 0.243730 0.390897 Si\n0.062762 0.243730 0.390897 Si\n0.562762 0.756270 0.609103 Si\n0.436852 0.771251 0.038080 Si\n0.936852 0.228749 0.961920 Si\n0.563148 0.228749 0.961920 Si\n0.063148 0.771251 0.038080 Si\n0.250000 0.599444 0.783944 O\n0.750000 0.400556 0.216056 O\n0.250000 0.277014 0.385872 O\n0.750000 0.722986 0.614128 O\n0.502327 0.719876 0.896609 O\n0.002327 0.280124 0.103391 O\n0.497673 0.280124 0.103391 O\n0.997673 0.719876 0.896609 O\n0.471105 0.657675 0.657088 O\n0.971105 0.342325 0.342912 O\n0.528895 0.342325 0.342912 O\n0.028895 0.657675 0.657088 O\n0.750000 0.025865 0.255296 O\n0.250000 0.974135 0.744704 O\n0.457373 0.104278 0.287197 O\n0.957373 0.895722 0.712803 O\n0.542627 0.895722 0.712803 O\n0.042627 0.104278 0.287197 O\n0.525663 0.906951 0.100077 O\n0.025663 0.093049 0.899923 O\n0.474337 0.093049 0.899923 O\n0.974337 0.906951 0.100077 O\n0.250000 0.805758 0.035296 O\n0.750000 0.194242 0.964704 O\n0.525637 0.482064 0.748994 O\n0.025637 0.517936 0.251006 O\n0.474363 0.517936 0.251006 O\n0.974363 0.482064 0.748994 O\n0.528529 0.895880 0.324208 O\n0.028529 0.104120 0.675792 O\n0.471471 0.104120 0.675792 O\n0.971471 0.895880 0.324208 O\n0.475665 0.679065 0.106201 O\n0.975665 0.320935 0.893799 O\n0.524335 0.320935 0.893799 O\n0.024335 0.679065 0.106201 O\n0.502966 0.746026 0.478441 O\n0.002966 0.253974 0.521559 O\n0.497034 0.253974 0.521559 O\n0.997034 0.746026 0.478441 O\n0.250000 0.724182 0.307067 F\n0.750000 0.275818 0.692933 F\n0.750000 0.687970 0.274529 F\n0.250000 0.312030 0.725471 F\n",
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"formula_full": "Rb8 Sc4 Si16 O40 F4",
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{
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"structure_string": "Y3 Mg3 Ag3\n1.0\n3.883642 -6.726666 0.000000\n3.883642 6.726666 0.000000\n0.000000 0.000000 4.103610\nY Mg Ag\n3 3 3\ndirect\n0.411613 0.411613 0.500000 Y\n0.000000 0.588387 0.500000 Y\n0.588387 0.000000 0.500000 Y\n0.752083 0.752083 0.000000 Mg\n0.247917 0.000000 0.000000 Mg\n0.000000 0.247917 0.000000 Mg\n0.666667 0.333333 0.000000 Ag\n0.333333 0.666667 0.000000 Ag\n0.000000 0.000000 0.500000 Ag\n",
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{
"id": "mp-1202860",
"created_at": "2022-09-04T14:39:29.613499Z",
"structure_string": "Pr12 Cd2 Fe26\n1.0\n8.117461 0.000000 0.000000\n0.000000 8.117461 0.000000\n-4.058731 -4.058731 11.812165\nPr Cd Fe\n12 2 26\ndirect\n0.978286 0.478286 0.630899 Pr\n0.652612 0.152612 0.630899 Pr\n0.152612 0.978286 0.630899 Pr\n0.478286 0.652612 0.630899 Pr\n0.021714 0.521714 0.369101 Pr\n0.347388 0.847388 0.369101 Pr\n0.847388 0.021714 0.369101 Pr\n0.521714 0.347388 0.369101 Pr\n0.604721 0.604721 0.209442 Pr\n0.104721 0.104721 0.209442 Pr\n0.395279 0.395279 0.790558 Pr\n0.895279 0.895279 0.790558 Pr\n0.250000 0.250000 0.500000 Cd\n0.750000 0.750000 0.500000 Cd\n0.120508 0.620508 0.883692 Fe\n0.763184 0.263184 0.883692 Fe\n0.263184 0.120508 0.883692 Fe\n0.620508 0.763184 0.883692 Fe\n0.879492 0.379492 0.116308 Fe\n0.236816 0.736816 0.116308 Fe\n0.736816 0.879492 0.116308 Fe\n0.379492 0.236816 0.116308 Fe\n0.711029 0.566312 0.000000 Fe\n0.288971 0.433688 0.000000 Fe\n0.788971 0.066312 0.000000 Fe\n0.211029 0.933688 0.000000 Fe\n0.566312 0.288971 0.000000 Fe\n0.433688 0.711029 0.000000 Fe\n0.066312 0.211029 0.000000 Fe\n0.933688 0.788971 0.000000 Fe\n0.293513 0.793513 0.813370 Fe\n0.519857 0.019857 0.813370 Fe\n0.019857 0.293513 0.813370 Fe\n0.793513 0.519857 0.813370 Fe\n0.706487 0.206487 0.186630 Fe\n0.480143 0.980143 0.186630 Fe\n0.980143 0.706487 0.186630 Fe\n0.206487 0.480143 0.186630 Fe\n0.000000 0.500000 0.000000 Fe\n0.500000 0.000000 0.000000 Fe\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Pr",
"Cd",
"Fe"
],
"chemical_system": "Cd-Fe-Pr",
"density": 7.184730442932785,
"density_atomic": 0.05139135457426341,
"volume": 778.3410328715454,
"volume_molar": 11.718198148090584,
"formula_full": "Pr12 Cd2 Fe26",
"formula_reduced": "Pr6CdFe13",
"formula_anonymous": "AB6C13",
"energy": -279.79334824,
"energy_per_atom": -6.994833706,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -279.79334824,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 53.1220343,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:25.474000Z",
"spacegroup": 140
},
{
"id": "mp-651726",
"created_at": "2022-09-04T14:39:24.277339Z",
"structure_string": "Ni6 P8 Pb2 O28\n1.0\n7.796022 0.000000 0.000000\n0.000000 7.485709 0.000000\n0.000000 3.575458 8.833420\nNi P Pb O\n6 8 2 28\ndirect\n0.624081 0.815345 0.026032 Ni\n0.875919 0.815345 0.526032 Ni\n0.375919 0.184655 0.973968 Ni\n0.124081 0.184655 0.473968 Ni\n0.000000 0.000000 0.000000 Ni\n0.500000 0.000000 0.500000 Ni\n0.558002 0.603776 0.798511 P\n0.202278 0.890559 0.304769 P\n0.441998 0.396224 0.201489 P\n0.058002 0.396224 0.701489 P\n0.702278 0.109441 0.195231 P\n0.797722 0.109441 0.695231 P\n0.297722 0.890559 0.804769 P\n0.941998 0.603776 0.298511 P\n0.500000 0.500000 0.500000 Pb\n0.000000 0.500000 0.000000 Pb\n0.120969 0.267151 0.863514 O\n0.870725 0.315540 0.684129 O\n0.626201 0.152564 0.612847 O\n0.370725 0.684460 0.815871 O\n0.879031 0.732849 0.136486 O\n0.126201 0.847436 0.887153 O\n0.477496 0.600612 0.192884 O\n0.425418 0.972741 0.887450 O\n0.574582 0.027259 0.112550 O\n0.373799 0.847436 0.387153 O\n0.674006 0.623275 0.920212 O\n0.925418 0.027259 0.612550 O\n0.129275 0.684460 0.315871 O\n0.825994 0.623275 0.420212 O\n0.290938 0.004331 0.633651 O\n0.174006 0.376725 0.579788 O\n0.629275 0.315540 0.184129 O\n0.379031 0.267151 0.363514 O\n0.620969 0.732849 0.636486 O\n0.022504 0.600612 0.692884 O\n0.709062 0.995669 0.366349 O\n0.325994 0.376725 0.079788 O\n0.790938 0.995669 0.866349 O\n0.074582 0.972741 0.387450 O\n0.873799 0.152564 0.112847 O\n0.522504 0.399388 0.807116 O\n0.977496 0.399388 0.307116 O\n0.209062 0.004331 0.133651 O\n",
"nsites": 44,
"nelements": 4,
"elements": [
"Ni",
"P",
"Pb",
"O"
],
"chemical_system": "Ni-O-P-Pb",
"density": 4.710431670935224,
"density_atomic": 0.08535280535528492,
"volume": 515.50736752996,
"volume_molar": 7.055586204732891,
"formula_full": "Ni6 P8 Pb2 O28",
"formula_reduced": "Ni3P4PbO14",
"formula_anonymous": "AB3C4D14",
"energy": -324.77289276,
"energy_per_atom": -7.381202108181818,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -290.29089276,
"band_gap": 4.184699999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.9997634,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:41.778000Z",
"spacegroup": 14
}
]
}