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{
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{
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{
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{
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"created_at": "2022-09-04T14:43:15.067428Z",
"structure_string": "Er4 B8 Ru4\n1.0\n5.301262 0.000000 0.000000\n0.000000 5.892065 0.000000\n0.000000 0.000000 6.328586\nEr B Ru\n4 8 4\ndirect\n0.250000 0.510148 0.836170 Er\n0.250000 0.010148 0.663830 Er\n0.750000 0.489852 0.163830 Er\n0.750000 0.989852 0.336170 Er\n0.084076 0.867626 0.037560 B\n0.415924 0.367626 0.462440 B\n0.584076 0.132374 0.962440 B\n0.915924 0.632374 0.537560 B\n0.915924 0.132374 0.962440 B\n0.584076 0.632374 0.537560 B\n0.415924 0.867626 0.037560 B\n0.084076 0.367626 0.462440 B\n0.250000 0.680608 0.318576 Ru\n0.250000 0.180608 0.181424 Ru\n0.750000 0.319392 0.681424 Ru\n0.750000 0.819392 0.818576 Ru\n",
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{
"id": "mp-561386",
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"structure_string": "K2 Hg3 C8 N8 O8\n1.0\n4.110862 0.000000 0.000000\n-0.762658 10.664507 0.000000\n-0.950255 -0.496565 11.154191\nK Hg C N O\n2 3 8 8 8\ndirect\n0.785355 0.510575 0.210292 K\n0.214645 0.489425 0.789708 K\n0.729121 0.116149 0.390297 Hg\n0.000000 0.000000 0.000000 Hg\n0.270879 0.883851 0.609703 Hg\n0.219288 0.151274 0.678327 C\n0.215325 0.231764 0.202864 C\n0.300622 0.640260 0.479144 C\n0.780712 0.848726 0.321673 C\n0.784675 0.768236 0.797136 C\n0.713940 0.248011 0.950580 C\n0.286060 0.751989 0.049420 C\n0.699378 0.359740 0.520856 C\n0.297698 0.079336 0.601479 N\n0.702302 0.920664 0.398521 N\n0.766573 0.310884 0.427802 N\n0.316826 0.862256 0.029790 N\n0.233427 0.689116 0.572198 N\n0.809913 0.873345 0.761304 N\n0.190087 0.126655 0.238696 N\n0.683174 0.137744 0.970210 N\n0.284567 0.642163 0.068521 O\n0.239710 0.336964 0.165626 O\n0.358495 0.583459 0.389631 O\n0.145385 0.229107 0.748634 O\n0.854615 0.770893 0.251366 O\n0.715433 0.357837 0.931479 O\n0.641505 0.416541 0.610369 O\n0.760290 0.663036 0.834374 O\n",
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"formula_full": "K2 Hg3 C8 N8 O8",
"formula_reduced": "K2Hg3C8(NO)8",
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{
"id": "mp-505089",
"created_at": "2022-09-04T14:43:15.073585Z",
"structure_string": "Li16 Tb4 F32\n1.0\n5.832096 0.000000 0.000000\n0.000000 9.912033 0.000000\n0.000000 0.000000 10.074722\nLi Tb F\n16 4 32\ndirect\n0.883329 0.939059 0.368446 Li\n0.383329 0.060941 0.131554 Li\n0.616671 0.560941 0.868446 Li\n0.116671 0.439059 0.631554 Li\n0.116671 0.060941 0.631554 Li\n0.616671 0.939059 0.868446 Li\n0.383329 0.439059 0.131554 Li\n0.883329 0.560941 0.368446 Li\n0.371777 0.921447 0.398052 Li\n0.871777 0.078553 0.101948 Li\n0.128223 0.578553 0.898052 Li\n0.628223 0.421447 0.601948 Li\n0.628223 0.078553 0.601948 Li\n0.128223 0.921447 0.898052 Li\n0.871777 0.421447 0.101948 Li\n0.371777 0.578553 0.398052 Li\n0.634182 0.750000 0.135292 Tb\n0.134182 0.250000 0.364708 Tb\n0.865818 0.750000 0.635292 Tb\n0.365818 0.250000 0.864708 Tb\n0.859545 0.889195 0.012529 F\n0.359545 0.110805 0.487471 F\n0.640455 0.610805 0.512529 F\n0.140455 0.389195 0.987471 F\n0.140455 0.110805 0.987471 F\n0.640455 0.889195 0.512529 F\n0.359545 0.389195 0.487471 F\n0.859545 0.610805 0.012529 F\n0.388213 0.884719 0.018541 F\n0.888213 0.115281 0.481459 F\n0.111787 0.615281 0.518541 F\n0.611787 0.384719 0.981459 F\n0.611787 0.115281 0.981459 F\n0.111787 0.884719 0.518541 F\n0.888213 0.384719 0.481459 F\n0.388213 0.615281 0.018541 F\n0.633682 0.531418 0.233382 F\n0.133682 0.468582 0.266618 F\n0.866318 0.968582 0.733382 F\n0.366318 0.031418 0.766618 F\n0.366318 0.468582 0.766618 F\n0.866318 0.531418 0.733382 F\n0.133682 0.031418 0.266618 F\n0.633682 0.968582 0.233382 F\n0.889533 0.750000 0.301349 F\n0.389533 0.250000 0.198651 F\n0.610467 0.750000 0.801349 F\n0.110467 0.250000 0.698651 F\n0.375676 0.750000 0.301270 F\n0.875676 0.250000 0.198730 F\n0.124324 0.750000 0.801270 F\n0.624324 0.250000 0.698730 F\n",
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{
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"structure_string": "K4 Ti2 Si6 O18\n1.0\n3.435098 -5.949765 0.000000\n3.435098 5.949765 0.000000\n0.000000 0.000000 10.079369\nK Ti Si O\n4 2 6 18\ndirect\n0.333333 0.666667 0.057357 K\n0.666667 0.333333 0.557357 K\n0.333333 0.666667 0.442643 K\n0.666667 0.333333 0.942643 K\n0.000000 0.000000 0.000000 Ti\n0.000000 0.000000 0.500000 Ti\n0.622880 0.752287 0.750000 Si\n0.870592 0.622880 0.250000 Si\n0.752287 0.129408 0.250000 Si\n0.247713 0.870592 0.750000 Si\n0.129408 0.377120 0.750000 Si\n0.377120 0.247713 0.250000 Si\n0.245266 0.223114 0.387433 O\n0.022152 0.245266 0.887433 O\n0.223114 0.977848 0.887433 O\n0.776886 0.022152 0.387433 O\n0.977848 0.754734 0.387433 O\n0.754734 0.776886 0.887433 O\n0.754734 0.776886 0.612567 O\n0.977848 0.754734 0.112567 O\n0.776886 0.022152 0.112567 O\n0.223114 0.977848 0.612567 O\n0.022152 0.245266 0.612567 O\n0.245266 0.223114 0.112567 O\n0.488232 0.081454 0.250000 O\n0.406778 0.488232 0.750000 O\n0.081454 0.593222 0.750000 O\n0.918546 0.406778 0.250000 O\n0.593222 0.511768 0.250000 O\n0.511768 0.918546 0.750000 O\n",
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{
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{
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{
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"structure_string": "Li4 C4 N4\n1.0\n3.732064 0.000000 0.000000\n0.000000 6.595534 0.000000\n0.000000 0.000000 8.818006\nLi C N\n4 4 4\ndirect\n0.250000 0.474796 0.375361 Li\n0.750000 0.525204 0.624639 Li\n0.750000 0.974796 0.124639 Li\n0.250000 0.025204 0.875361 Li\n0.250000 0.261811 0.192987 C\n0.750000 0.738189 0.807013 C\n0.750000 0.761811 0.307013 C\n0.250000 0.238189 0.692987 C\n0.250000 0.141678 0.093922 N\n0.750000 0.858322 0.906078 N\n0.750000 0.641678 0.406078 N\n0.250000 0.358322 0.593922 N\n",
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"is_theoretical": false,
"updated_at": "2021-11-28T01:36:11.187000Z",
"spacegroup": 62
},
{
"id": "mp-1189480",
"created_at": "2022-09-04T14:43:18.167324Z",
"structure_string": "U6 Sn8 Pt6\n1.0\n-4.876377 4.876377 4.876377\n4.876377 -4.876377 4.876377\n4.876377 4.876377 -4.876377\nU Sn Pt\n6 8 6\ndirect\n0.875000 0.250000 0.125000 U\n0.625000 0.750000 0.375000 U\n0.250000 0.125000 0.875000 U\n0.750000 0.375000 0.625000 U\n0.125000 0.875000 0.250000 U\n0.375000 0.625000 0.750000 U\n0.675886 0.500000 0.000000 Sn\n0.500000 0.000000 0.675886 Sn\n0.000000 0.675886 0.500000 Sn\n0.824114 0.824114 0.824114 Sn\n0.500000 0.000000 0.175886 Sn\n0.175886 0.500000 0.000000 Sn\n0.000000 0.175886 0.500000 Sn\n0.324114 0.324114 0.324114 Sn\n0.375000 0.250000 0.625000 Pt\n0.125000 0.750000 0.875000 Pt\n0.250000 0.625000 0.375000 Pt\n0.750000 0.875000 0.125000 Pt\n0.625000 0.375000 0.250000 Pt\n0.875000 0.125000 0.750000 Pt\n",
"nsites": 20,
"nelements": 3,
"elements": [
"U",
"Sn",
"Pt"
],
"chemical_system": "Pt-Sn-U",
"density": 12.703536727935546,
"density_atomic": 0.04311994336212976,
"volume": 463.8225016214903,
"volume_molar": 13.966021962099715,
"formula_full": "U6 Sn8 Pt6",
"formula_reduced": "U3Sn4Pt3",
"formula_anonymous": "A3B3C4",
"energy": -145.16092461,
"energy_per_atom": -7.2580462305,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -145.16092461,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.7762922,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:08.584000Z",
"spacegroup": 220
},
{
"id": "mp-11958",
"created_at": "2022-09-04T14:43:15.175951Z",
"structure_string": "Ca2 Sn4 Pd2\n1.0\n2.229875 -5.638120 0.000000\n2.229875 5.638120 0.000000\n0.000000 0.000000 7.582147\nCa Sn Pd\n2 4 2\ndirect\n0.930560 0.069440 0.750000 Ca\n0.069440 0.930560 0.250000 Ca\n0.641662 0.358338 0.955263 Sn\n0.358338 0.641662 0.044737 Sn\n0.358338 0.641662 0.455263 Sn\n0.641662 0.358338 0.544737 Sn\n0.204499 0.795501 0.750000 Pd\n0.795501 0.204499 0.250000 Pd\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Ca",
"Sn",
"Pd"
],
"chemical_system": "Ca-Pd-Sn",
"density": 6.6877578270541616,
"density_atomic": 0.04196168871189154,
"volume": 190.65009644697346,
"volume_molar": 14.351521458890627,
"formula_full": "Ca2 Sn4 Pd2",
"formula_reduced": "CaSn2Pd",
"formula_anonymous": "ABC2",
"energy": -35.73975616,
"energy_per_atom": -4.46746952,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -35.73975616,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.89e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:18.813000Z",
"spacegroup": 63
}
]
}