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{
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"results": [
{
"id": "mp-1192195",
"created_at": "2022-09-04T14:41:28.238305Z",
"structure_string": "Cd1 Ge4 C8 S10 N2\n1.0\n-8.511774 0.000000 0.000000\n0.000000 8.511774 0.000000\n4.255887 -4.255887 -7.277730\nCd Ge C S N\n1 4 8 10 2\ndirect\n0.250000 0.750000 0.500000 Cd\n0.402453 0.482449 0.167519 Ge\n0.765066 0.685070 0.167519 Ge\n0.314930 0.597547 0.832481 Ge\n0.517551 0.234934 0.832481 Ge\n0.986821 0.071027 0.885244 C\n0.898422 0.814217 0.885244 C\n0.185783 0.013179 0.114756 C\n0.928973 0.101578 0.114756 C\n0.594480 0.146144 0.467751 C\n0.873270 0.321607 0.467751 C\n0.678393 0.405520 0.532249 C\n0.853856 0.126730 0.532249 C\n0.409809 0.199652 0.995295 S\n0.585485 0.795643 0.995295 S\n0.204357 0.590191 0.004705 S\n0.800348 0.414515 0.004705 S\n0.287613 0.427944 0.314477 S\n0.026864 0.886533 0.314477 S\n0.113467 0.712387 0.685523 S\n0.572056 0.973136 0.685523 S\n0.681540 0.681540 0.363080 S\n0.318460 0.318460 0.636920 S\n0.000000 0.000000 0.000000 N\n0.750000 0.250000 0.500000 N\n",
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"updated_at": "2021-11-28T01:35:22.780000Z",
"spacegroup": 82
},
{
"id": "mp-28859",
"created_at": "2022-09-04T14:41:36.977132Z",
"structure_string": "K8 Hg4 S8\n1.0\n7.431254 0.000000 0.000000\n0.000000 8.122582 0.000000\n0.000000 0.000000 10.839199\nK Hg S\n8 4 8\ndirect\n0.750000 0.950828 0.887997 K\n0.250000 0.549172 0.887997 K\n0.500000 0.250000 0.396245 K\n0.000000 0.250000 0.396245 K\n0.500000 0.750000 0.603755 K\n0.000000 0.750000 0.603755 K\n0.250000 0.049172 0.112003 K\n0.750000 0.450828 0.112003 K\n0.750000 0.836258 0.284815 Hg\n0.750000 0.336258 0.715185 Hg\n0.250000 0.663742 0.284815 Hg\n0.250000 0.163742 0.715185 Hg\n0.750000 0.076885 0.164568 S\n0.250000 0.414668 0.607200 S\n0.750000 0.585332 0.392800 S\n0.250000 0.423115 0.164568 S\n0.250000 0.914668 0.392800 S\n0.750000 0.576885 0.835432 S\n0.250000 0.923115 0.835432 S\n0.750000 0.085332 0.607200 S\n",
"nsites": 20,
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"elements": [
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],
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"density": 3.481322027689236,
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"volume": 654.2645654227033,
"volume_molar": 19.70036653627874,
"formula_full": "K8 Hg4 S8",
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"formula_anonymous": "AB2C2",
"energy": -63.93448779,
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"updated_at": "2021-11-28T01:35:29.635000Z",
"spacegroup": 57
},
{
"id": "mp-1197451",
"created_at": "2022-09-04T14:41:36.981547Z",
"structure_string": "Ni8 P16 H168 C56 Cl8\n1.0\n12.259356 0.000000 0.000000\n0.000000 19.969185 0.000000\n-0.009033 0.000000 12.231582\nNi P H C Cl\n8 16 168 56 8\ndirect\n0.213972 0.625231 0.454970 Ni\n0.786028 0.125231 0.045030 Ni\n0.786028 0.374769 0.545030 Ni\n0.213972 0.874769 0.954970 Ni\n0.713512 0.625311 0.046337 Ni\n0.286488 0.125311 0.453663 Ni\n0.286488 0.374689 0.953663 Ni\n0.713512 0.874689 0.546337 Ni\n0.177810 0.709742 0.563274 P\n0.822190 0.209742 0.936726 P\n0.822190 0.290258 0.436726 P\n0.177810 0.790258 0.063274 P\n0.239003 0.535745 0.353007 P\n0.760997 0.035745 0.146993 P\n0.760997 0.464255 0.646993 P\n0.239003 0.964255 0.853007 P\n0.677613 0.709464 0.937088 P\n0.322387 0.209464 0.562912 P\n0.322387 0.290536 0.062912 P\n0.677613 0.790536 0.437088 P\n0.739023 0.535652 0.146873 P\n0.260977 0.035652 0.353127 P\n0.260977 0.464348 0.853127 P\n0.739023 0.964348 0.646873 P\n0.384480 0.570601 0.535118 H\n0.615520 0.070601 0.964882 H\n0.615520 0.429399 0.464882 H\n0.384480 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H\n0.642054 0.557314 0.692494 H\n0.357946 0.057314 0.807506 H\n0.148562 0.430383 0.314281 H\n0.851438 0.930383 0.185719 H\n0.851438 0.569617 0.685719 H\n0.148562 0.069617 0.814281 H\n0.138887 0.451395 0.456484 H\n0.861113 0.951395 0.043516 H\n0.861113 0.548605 0.543516 H\n0.138887 0.048605 0.956484 H\n0.054186 0.493158 0.359926 H\n0.945814 0.993158 0.140074 H\n0.945814 0.506842 0.640074 H\n0.054186 0.006842 0.859926 H\n0.892496 0.673037 0.971379 H\n0.107504 0.173037 0.528621 H\n0.107504 0.326963 0.028621 H\n0.892496 0.826963 0.471379 H\n0.917939 0.604909 0.060627 H\n0.082061 0.104909 0.439373 H\n0.082061 0.395091 0.939373 H\n0.917939 0.895091 0.560627 H\n0.870111 0.589569 0.925198 H\n0.129889 0.089569 0.574802 H\n0.129889 0.410431 0.074802 H\n0.870111 0.910431 0.425198 H\n0.844420 0.756941 0.858457 H\n0.155580 0.256941 0.641543 H\n0.155580 0.243059 0.141543 H\n0.844420 0.743059 0.358457 H\n0.791939 0.690928 0.775776 H\n0.208061 0.190928 0.724224 H\n0.208061 0.309072 0.224224 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C\n0.230374 0.265810 0.173878 C\n0.769626 0.765810 0.326122 C\n0.665335 0.789360 0.008640 C\n0.334665 0.289360 0.491360 C\n0.334665 0.210640 0.991360 C\n0.665335 0.710640 0.508640 C\n0.547770 0.704897 0.863457 C\n0.452230 0.204897 0.636543 C\n0.452230 0.295103 0.136543 C\n0.547770 0.795103 0.363457 C\n0.733354 0.549144 0.294585 C\n0.266646 0.049144 0.205415 C\n0.266646 0.450856 0.705415 C\n0.733354 0.950856 0.794585 C\n0.863975 0.485524 0.137972 C\n0.136025 0.985524 0.362028 C\n0.136025 0.514476 0.862028 C\n0.863975 0.014476 0.637972 C\n0.634840 0.471158 0.127718 C\n0.365160 0.971158 0.372282 C\n0.365160 0.528842 0.872282 C\n0.634840 0.028842 0.627718 C\n0.048162 0.637031 0.378253 Cl\n0.951838 0.137031 0.121747 Cl\n0.951838 0.362969 0.621747 Cl\n0.048162 0.862969 0.878253 Cl\n0.547279 0.636712 0.121841 Cl\n0.452721 0.136712 0.378159 Cl\n0.452721 0.363288 0.878159 Cl\n0.547279 0.863288 0.621841 Cl\n",
"nsites": 256,
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"elements": [
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],
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"density": 1.1593831150213252,
"density_atomic": 0.08549275983992455,
"volume": 2994.4056137540865,
"volume_molar": 7.044035976000508,
"formula_full": "Ni8 P16 H168 C56 Cl8",
"formula_reduced": "NiP2H21C7Cl",
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"energy": -1294.01987425,
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"updated_at": "2021-11-28T01:35:28.807000Z",
"spacegroup": 14
},
{
"id": "mp-1204402",
"created_at": "2022-09-04T14:41:33.790739Z",
"structure_string": "Li4 Al4 C8 N16\n1.0\n5.478713 0.000000 0.000000\n0.000000 6.541741 0.000000\n0.000000 0.000000 9.213995\nLi Al C N\n4 4 8 16\ndirect\n0.750000 0.879320 0.500000 Li\n0.250000 0.620680 0.000000 Li\n0.250000 0.120680 0.500000 Li\n0.750000 0.379320 0.000000 Li\n0.750000 0.379381 0.500000 Al\n0.250000 0.120619 0.000000 Al\n0.250000 0.620619 0.500000 Al\n0.750000 0.879381 0.000000 Al\n0.587974 0.131164 0.753943 C\n0.087974 0.368836 0.746057 C\n0.412026 0.368836 0.253943 C\n0.912026 0.131164 0.246057 C\n0.412026 0.868836 0.246057 C\n0.912026 0.631164 0.253943 C\n0.587974 0.631164 0.746057 C\n0.087974 0.868836 0.753943 C\n0.610158 0.157818 0.624194 N\n0.110158 0.342182 0.875806 N\n0.389842 0.342182 0.124194 N\n0.889842 0.157818 0.375806 N\n0.389842 0.842182 0.375806 N\n0.889842 0.657818 0.124194 N\n0.610158 0.657818 0.875806 N\n0.110158 0.842182 0.624194 N\n0.563893 0.099496 0.886607 N\n0.063893 0.400504 0.613393 N\n0.436107 0.400504 0.386607 N\n0.936107 0.099496 0.113393 N\n0.436107 0.900504 0.113393 N\n0.936107 0.599496 0.386607 N\n0.563893 0.599496 0.613393 N\n0.063893 0.900504 0.886607 N\n",
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"elements": [
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],
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"formula_full": "Li4 Al4 C8 N16",
"formula_reduced": "LiAl(CN2)2",
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"spacegroup": 60
},
{
"id": "mp-1112493",
"created_at": "2022-09-04T14:41:36.988490Z",
"structure_string": "Cs2 Sc1 Tl1 Br6\n1.0\n0.000000 5.877665 5.877665\n5.877665 0.000000 5.877665\n5.877665 5.877665 0.000000\nCs Sc Tl Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.000000 0.000000 0.000000 Sc\n0.500000 0.500000 0.500000 Tl\n0.773048 0.226952 0.226952 Br\n0.226952 0.226952 0.773048 Br\n0.226952 0.773048 0.773048 Br\n0.226952 0.773048 0.226952 Br\n0.773048 0.226952 0.773048 Br\n0.773048 0.773048 0.226952 Br\n",
"nsites": 10,
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],
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"formula_full": "Cs2 Sc1 Tl1 Br6",
"formula_reduced": "Cs2ScTlBr6",
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"created_at": "2022-09-04T14:41:27.851199Z",
"structure_string": "Dy12 S12 N4\n1.0\n3.829229 0.000000 0.000000\n0.000000 11.939097 0.000000\n0.000000 0.000000 12.903134\nDy S N\n12 12 4\ndirect\n0.250000 0.712955 0.360280 Dy\n0.750000 0.931731 0.632139 Dy\n0.750000 0.787045 0.860280 Dy\n0.750000 0.431731 0.867861 Dy\n0.750000 0.954203 0.143009 Dy\n0.250000 0.212955 0.139720 Dy\n0.750000 0.454203 0.356991 Dy\n0.250000 0.068269 0.367861 Dy\n0.750000 0.287045 0.639720 Dy\n0.250000 0.545797 0.643009 Dy\n0.250000 0.045797 0.856991 Dy\n0.250000 0.568269 0.132139 Dy\n0.750000 0.634180 0.491494 S\n0.750000 0.134180 0.008506 S\n0.250000 0.591876 0.900773 S\n0.750000 0.726248 0.192808 S\n0.750000 0.908124 0.400773 S\n0.250000 0.773752 0.692808 S\n0.750000 0.408124 0.099227 S\n0.250000 0.091876 0.599227 S\n0.250000 0.273752 0.807192 S\n0.250000 0.865820 0.991494 S\n0.250000 0.365820 0.508506 S\n0.750000 0.226248 0.307192 S\n0.250000 0.536415 0.298308 N\n0.750000 0.963585 0.798308 N\n0.250000 0.036415 0.201692 N\n0.750000 0.463585 0.701692 N\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Dy",
"S",
"N"
],
"chemical_system": "Dy-N-S",
"density": 6.730007565111913,
"density_atomic": 0.04746571244632958,
"volume": 589.8994991734329,
"volume_molar": 12.687349350985416,
"formula_full": "Dy12 S12 N4",
"formula_reduced": "Dy3S3N",
"formula_anonymous": "AB3C3",
"energy": -201.32059542,
"energy_per_atom": -7.1900212649999995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -193.84059542,
"band_gap": 1.3945000000000003,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0034745,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:22.503000Z",
"spacegroup": 62
}
]
}