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{
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{
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{
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"structure_string": "U8 Fe1 S17\n1.0\n4.132739 6.547903 0.000000\n-4.132739 6.547903 0.000000\n0.000000 1.977629 10.039921\nU Fe S\n8 1 17\ndirect\n0.797281 0.797281 0.453998 U\n0.818169 0.300091 0.295595 U\n0.682845 0.682845 0.982858 U\n0.202719 0.202719 0.546002 U\n0.181831 0.699909 0.704405 U\n0.317155 0.317155 0.017142 U\n0.699909 0.181831 0.704405 U\n0.300091 0.818169 0.295595 U\n0.000000 0.000000 0.000000 Fe\n0.521984 0.521984 0.830731 S\n0.944032 0.316395 0.024669 S\n0.212420 0.212420 0.278305 S\n0.433621 0.819574 0.535060 S\n0.787580 0.787580 0.721695 S\n0.055968 0.683605 0.975331 S\n0.819574 0.433621 0.535060 S\n0.699108 0.699108 0.243380 S\n0.056945 0.056945 0.778326 S\n0.683605 0.055968 0.975331 S\n0.943055 0.943055 0.221674 S\n0.316395 0.944032 0.024669 S\n0.478016 0.478016 0.169269 S\n0.566379 0.180426 0.464940 S\n0.000000 0.000000 0.500000 S\n0.180426 0.566379 0.464940 S\n0.300892 0.300892 0.756620 S\n",
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{
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"created_at": "2022-09-04T14:39:23.199726Z",
"structure_string": "Nd8 Mo4 C8\n1.0\n5.841313 0.000000 0.000000\n0.000000 5.841313 0.000000\n0.000000 0.000000 10.385413\nNd Mo C\n8 4 8\ndirect\n0.198145 0.801855 0.155954 Nd\n0.801855 0.198145 0.844046 Nd\n0.198145 0.801855 0.844046 Nd\n0.301855 0.301855 0.344046 Nd\n0.698145 0.698145 0.344046 Nd\n0.301855 0.301855 0.655954 Nd\n0.801855 0.198145 0.155954 Nd\n0.698145 0.698145 0.655954 Nd\n0.324059 0.324059 0.000000 Mo\n0.175941 0.824059 0.500000 Mo\n0.675941 0.675941 0.000000 Mo\n0.824059 0.175941 0.500000 Mo\n0.000000 0.500000 0.500000 C\n0.000000 0.000000 0.355955 C\n0.500000 0.000000 0.000000 C\n0.000000 0.000000 0.644045 C\n0.500000 0.500000 0.855955 C\n0.500000 0.500000 0.144045 C\n0.500000 0.000000 0.500000 C\n0.000000 0.500000 0.000000 C\n",
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{
"id": "mp-1208545",
"created_at": "2022-09-04T14:44:44.208078Z",
"structure_string": "Tb2 Fe8 Si4\n1.0\n7.099671 0.000000 0.000000\n0.000000 7.099671 0.000000\n0.000000 0.000000 3.773514\nTb Fe Si\n2 8 4\ndirect\n0.000000 0.000000 0.000000 Tb\n0.500000 0.500000 0.500000 Tb\n0.588253 0.150871 0.000000 Fe\n0.411747 0.849129 0.000000 Fe\n0.650871 0.911747 0.500000 Fe\n0.088253 0.349129 0.500000 Fe\n0.349129 0.088253 0.500000 Fe\n0.911747 0.650871 0.500000 Fe\n0.150871 0.588253 0.000000 Fe\n0.849129 0.411747 0.000000 Fe\n0.282025 0.282025 0.000000 Si\n0.717975 0.717975 0.000000 Si\n0.782025 0.217975 0.500000 Si\n0.217975 0.782025 0.500000 Si\n",
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"density": 7.656016374357476,
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"volume": 190.2052120457437,
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"formula_full": "Tb2 Fe8 Si4",
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{
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"created_at": "2022-09-04T14:39:59.268122Z",
"structure_string": "Eu1 Co2 Si1 Ge1\n1.0\n-1.980948 1.980948 5.120274\n1.980948 -1.980948 5.120274\n1.980948 1.980948 -5.120274\nEu Co Si Ge\n1 2 1 1\ndirect\n0.998872 0.998872 0.000000 Eu\n0.754122 0.254122 0.500000 Co\n0.254122 0.754122 0.500000 Co\n0.363086 0.363086 0.000000 Si\n0.629798 0.629798 0.000000 Ge\n",
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{
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"created_at": "2022-09-04T14:45:10.298231Z",
"structure_string": "Mn2\n1.0\n-2.181046 2.181046 1.252428\n2.181046 -2.181046 1.252428\n2.181046 2.181046 -1.252428\nMn\n2\ndirect\n0.250000 0.750000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n",
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{
"id": "mp-1350831",
"created_at": "2022-09-04T14:41:20.365090Z",
"structure_string": "Zr8 Ti2 Pb10 O30\n1.0\n-5.883601 0.000000 0.000000\n2.941362 5.173101 0.000000\n-0.006723 -3.215741 -24.067839\nZr Ti Pb O\n8 2 10 30\ndirect\n0.120317 0.940353 0.299889 Zr\n0.520238 0.538353 0.502078 Zr\n0.920852 0.137540 0.703646 Zr\n0.323093 0.739779 0.905884 Zr\n0.722014 0.341099 0.103050 Zr\n0.820170 0.238461 0.401110 Zr\n0.220332 0.837658 0.602904 Zr\n0.620395 0.436932 0.804490 Zr\n0.023655 0.044073 0.004467 Ti\n0.424614 0.645178 0.202303 Ti\n0.105461 0.054980 0.156126 Pb\n0.501537 0.645548 0.354970 Pb\n0.901584 0.245613 0.557423 Pb\n0.302183 0.845534 0.758711 Pb\n0.705657 0.454118 0.959834 Pb\n0.200954 0.945770 0.456909 Pb\n0.601671 0.545344 0.657944 Pb\n0.002942 0.141588 0.861592 Pb\n0.400926 0.744280 0.057308 Pb\n0.799206 0.347152 0.252943 Pb\n0.280994 0.261377 0.244734 O\n0.683700 0.853048 0.445162 O\n0.084576 0.451444 0.646469 O\n0.481047 0.048353 0.848181 O\n0.878518 0.655548 0.047299 O\n0.435976 0.028668 0.355565 O\n0.837328 0.627825 0.558049 O\n0.239253 0.227339 0.759024 O\n0.649834 0.835648 0.959562 O\n0.045082 0.434671 0.156833 O\n0.921561 0.054223 0.342561 O\n0.320002 0.656508 0.543829 O\n0.719469 0.255853 0.745108 O\n0.123425 0.858293 0.948259 O\n0.524531 0.455776 0.146122 O\n0.754477 0.749764 0.241617 O\n0.178864 0.356181 0.443261 O\n0.580966 0.956389 0.644375 O\n0.978666 0.552277 0.847667 O\n0.354216 0.145868 0.044893 O\n0.257155 0.729889 0.252002 O\n0.648784 0.328472 0.457083 O\n0.048227 0.927575 0.658610 O\n0.445352 0.526436 0.859957 O\n0.854589 0.127370 0.054320 O\n0.917583 0.553301 0.343550 O\n0.313484 0.152016 0.545871 O\n0.714030 0.750546 0.747298 O\n0.117580 0.334340 0.952192 O\n0.518752 0.935031 0.149225 O\n",
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{
"id": "mp-1216434",
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"structure_string": "Zr8 Ti2 Pb10 O30\n1.0\n5.883601 -0.000726 0.000518\n-2.941582 1.701262 4.885221\n0.003359 -23.787010 4.876481\nZr Ti Pb O\n8 2 10 30\ndirect\n0.120317 0.240242 0.299889 Zr\n0.520238 0.040431 0.502078 Zr\n0.920852 0.841186 0.703646 Zr\n0.323093 0.645663 0.905884 Zr\n0.722014 0.444148 0.103050 Zr\n0.820170 0.639571 0.401110 Zr\n0.220332 0.440562 0.602904 Zr\n0.620395 0.241422 0.804490 Zr\n0.023655 0.048540 0.004467 Ti\n0.424614 0.847482 0.202303 Ti\n0.105461 0.211106 0.156126 Pb\n0.501537 0.000518 0.354970 Pb\n0.901584 0.803036 0.557423 Pb\n0.302183 0.604246 0.758711 Pb\n0.705657 0.413952 0.959834 Pb\n0.200954 0.402679 0.456909 Pb\n0.601671 0.203288 0.657944 Pb\n0.002942 0.003180 0.861592 Pb\n0.400926 0.801588 0.057308 Pb\n0.799206 0.600095 0.252943 Pb\n0.280994 0.506111 0.244734 O\n0.683700 0.298210 0.445162 O\n0.084576 0.097913 0.646469 O\n0.481047 0.896534 0.848181 O\n0.878518 0.702847 0.047299 O\n0.435976 0.384233 0.355565 O\n0.837328 0.185874 0.558049 O\n0.239253 0.986363 0.759024 O\n0.649834 0.795210 0.959562 O\n0.045082 0.591504 0.156833 O\n0.921561 0.396784 0.342561 O\n0.320002 0.200338 0.543829 O\n0.719469 0.000961 0.745108 O\n0.123425 0.806552 0.948259 O\n0.524531 0.601899 0.146122 O\n0.754477 0.991381 0.241617 O\n0.178864 0.799442 0.443261 O\n0.580966 0.600764 0.644375 O\n0.978666 0.399944 0.847667 O\n0.354216 0.190761 0.044893 O\n0.257155 0.981891 0.252002 O\n0.648784 0.785555 0.457083 O\n0.048227 0.586184 0.658610 O\n0.445352 0.386393 0.859957 O\n0.854589 0.181690 0.054320 O\n0.917583 0.896851 0.343550 O\n0.313484 0.697887 0.545871 O\n0.714030 0.497843 0.747298 O\n0.117580 0.286533 0.952192 O\n0.518752 0.084256 0.149225 O\n",
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{
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"structure_string": "Li2 Tl1 Bi1\n1.0\n0.000000 3.591645 3.591645\n3.591645 0.000000 3.591645\n3.591645 3.591645 0.000000\nLi Tl Bi\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Li\n0.750000 0.750000 0.750000 Li\n0.000000 0.000000 0.000000 Tl\n0.500000 0.500000 0.500000 Bi\n",
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{
"id": "mp-1104290",
"created_at": "2022-09-04T14:41:53.384332Z",
"structure_string": "Ti6 H6 Au2\n1.0\n5.301939 0.000000 0.000000\n0.000000 5.301939 0.000000\n0.000000 0.000000 5.301939\nTi H Au\n6 6 2\ndirect\n0.000000 0.500000 0.750000 Ti\n0.500000 0.250000 0.000000 Ti\n0.750000 0.000000 0.500000 Ti\n0.000000 0.500000 0.250000 Ti\n0.500000 0.750000 0.000000 Ti\n0.250000 0.000000 0.500000 Ti\n0.500000 0.000000 0.750000 H\n0.000000 0.250000 0.500000 H\n0.750000 0.500000 0.000000 H\n0.500000 0.000000 0.250000 H\n0.000000 0.750000 0.500000 H\n0.250000 0.500000 0.000000 H\n0.500000 0.500000 0.500000 Au\n0.000000 0.000000 0.000000 Au\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Ti",
"H",
"Au"
],
"chemical_system": "Au-H-Ti",
"density": 7.656269002350532,
"density_atomic": 0.09393422473448344,
"volume": 149.040459316854,
"volume_molar": 6.41101874957963,
"formula_full": "Ti6 H6 Au2",
"formula_reduced": "Ti3H3Au",
"formula_anonymous": "AB3C3",
"energy": -80.53903216,
"energy_per_atom": -5.752788011428572,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -80.53903216,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0081664,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:34.191000Z",
"spacegroup": 223
},
{
"id": "mp-8800",
"created_at": "2022-09-04T14:40:18.605198Z",
"structure_string": "Tl2 Cu6 Se4\n1.0\n1.972985 7.513764 0.000000\n-1.972985 7.513764 0.000000\n0.000000 3.057558 8.089580\nTl Cu Se\n2 6 4\ndirect\n0.860333 0.860333 0.051925 Tl\n0.139667 0.139667 0.948075 Tl\n0.687540 0.687540 0.549656 Cu\n0.312460 0.312460 0.450344 Cu\n0.581626 0.581626 0.373500 Cu\n0.418374 0.418374 0.626500 Cu\n0.057182 0.057182 0.591142 Cu\n0.942818 0.942818 0.408858 Cu\n0.474444 0.474444 0.223355 Se\n0.525556 0.525556 0.776645 Se\n0.192799 0.192799 0.322805 Se\n0.807201 0.807201 0.677195 Se\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Tl",
"Cu",
"Se"
],
"chemical_system": "Cu-Se-Tl",
"density": 7.6563330834393,
"density_atomic": 0.05003154824917227,
"volume": 239.84866389175815,
"volume_molar": 12.036686792117475,
"formula_full": "Tl2 Cu6 Se4",
"formula_reduced": "TlCu3Se2",
"formula_anonymous": "AB2C3",
"energy": -47.35897569,
"energy_per_atom": -3.9465813075000002,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -45.47097569,
"band_gap": 0.1048,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0024435,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:06.019000Z",
"spacegroup": 12
}
]
}