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{
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{
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{
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"structure_string": "Tb1 Sb3\n1.0\n3.081190 -5.156276 0.000000\n3.081190 5.156276 0.000000\n0.000000 0.000000 15.238067\nTb Sb\n1 3\ndirect\n0.000000 0.000000 0.000000 Tb\n0.000000 0.000000 0.500000 Sb\n0.500000 0.000000 0.000000 Sb\n0.000000 0.500000 0.000000 Sb\n",
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{
"id": "mp-1201436",
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"structure_string": "Ho6 Si22 Pt46\n1.0\n0.000000 8.496386 8.496386\n8.496386 0.000000 8.496386\n8.496386 8.496386 0.000000\nHo Si Pt\n6 22 46\ndirect\n0.000000 0.000000 0.500000 Ho\n0.500000 0.000000 0.500000 Ho\n0.000000 0.500000 0.500000 Ho\n0.500000 0.500000 0.000000 Ho\n0.000000 0.500000 0.000000 Ho\n0.500000 0.000000 0.000000 Ho\n0.827774 0.827774 0.172226 Si\n0.172226 0.827774 0.172226 Si\n0.827774 0.172226 0.172226 Si\n0.172226 0.172226 0.827774 Si\n0.827774 0.172226 0.827774 Si\n0.172226 0.827774 0.827774 Si\n0.834839 0.834839 0.495484 Si\n0.834839 0.495484 0.834839 Si\n0.495484 0.834839 0.834839 Si\n0.834839 0.834839 0.834839 Si\n0.165161 0.165161 0.504516 Si\n0.165161 0.504516 0.165161 Si\n0.504516 0.165161 0.165161 Si\n0.165161 0.165161 0.165161 Si\n0.606548 0.606548 0.180357 Si\n0.606548 0.180357 0.606548 Si\n0.180357 0.606548 0.606548 Si\n0.606548 0.606548 0.606548 Si\n0.393452 0.393452 0.819643 Si\n0.393452 0.819643 0.393452 Si\n0.819643 0.393452 0.393452 Si\n0.393452 0.393452 0.393452 Si\n0.917370 0.917370 0.247891 Pt\n0.917370 0.247891 0.917370 Pt\n0.247891 0.917370 0.917370 Pt\n0.917370 0.917370 0.917370 Pt\n0.082630 0.082630 0.752109 Pt\n0.082630 0.752109 0.082630 Pt\n0.752109 0.082630 0.082630 Pt\n0.082630 0.082630 0.082630 Pt\n0.691864 0.691864 0.924407 Pt\n0.691864 0.924407 0.691864 Pt\n0.924407 0.691864 0.691864 Pt\n0.691864 0.691864 0.691864 Pt\n0.308136 0.308136 0.075593 Pt\n0.308136 0.075593 0.308136 Pt\n0.075593 0.308136 0.308136 Pt\n0.308136 0.308136 0.308136 Pt\n0.625044 0.625044 0.374956 Pt\n0.374956 0.625044 0.374956 Pt\n0.625044 0.374956 0.374956 Pt\n0.374956 0.374956 0.625044 Pt\n0.625044 0.374956 0.625044 Pt\n0.374956 0.625044 0.625044 Pt\n0.747866 0.082402 0.421866 Pt\n0.747866 0.747866 0.421866 Pt\n0.082402 0.747866 0.421866 Pt\n0.747866 0.421866 0.082402 Pt\n0.082402 0.421866 0.747866 Pt\n0.747866 0.421866 0.747866 Pt\n0.421866 0.747866 0.747866 Pt\n0.421866 0.082402 0.747866 Pt\n0.421866 0.747866 0.082402 Pt\n0.082402 0.747866 0.747866 Pt\n0.747866 0.747866 0.082402 Pt\n0.747866 0.082402 0.747866 Pt\n0.252134 0.917598 0.578134 Pt\n0.252134 0.252134 0.578134 Pt\n0.917598 0.252134 0.578134 Pt\n0.252134 0.578134 0.917598 Pt\n0.917598 0.578134 0.252134 Pt\n0.252134 0.578134 0.252134 Pt\n0.578134 0.252134 0.252134 Pt\n0.578134 0.917598 0.252134 Pt\n0.578134 0.252134 0.917598 Pt\n0.917598 0.252134 0.252134 Pt\n0.252134 0.252134 0.917598 Pt\n0.252134 0.917598 0.252134 Pt\n",
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"volume": 1226.6839970163908,
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"formula_full": "Ho6 Si22 Pt46",
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{
"id": "mp-1206573",
"created_at": "2022-09-04T14:43:59.454037Z",
"structure_string": "K6 Bi4\n1.0\n4.938341 4.761021 0.000000\n-4.938341 4.761021 0.000000\n0.000000 2.654744 9.177887\nK Bi\n6 4\ndirect\n0.654554 0.760207 0.520799 K\n0.345446 0.239793 0.479201 K\n0.239793 0.345446 0.979201 K\n0.760207 0.654554 0.020799 K\n0.836179 0.163821 0.750000 K\n0.163821 0.836179 0.250000 K\n0.314017 0.888402 0.846656 Bi\n0.685983 0.111598 0.153344 Bi\n0.111598 0.685983 0.653344 Bi\n0.888402 0.314017 0.346656 Bi\n",
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"density": 4.118949995777433,
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{
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"structure_string": "Li3 W8 O24\n1.0\n7.592952 0.000000 0.000000\n0.000000 7.592952 0.000000\n0.000000 0.000000 7.592952\nLi W O\n3 8 24\ndirect\n0.000000 0.500000 0.500000 Li\n0.500000 0.500000 0.000000 Li\n0.500000 0.000000 0.500000 Li\n0.249228 0.249228 0.249228 W\n0.249228 0.750772 0.249228 W\n0.249228 0.249228 0.750772 W\n0.249228 0.750772 0.750772 W\n0.750772 0.750772 0.750772 W\n0.750772 0.750772 0.249228 W\n0.750772 0.249228 0.750772 W\n0.750772 0.249228 0.249228 W\n0.207343 0.300317 0.500000 O\n0.000000 0.288494 0.788559 O\n0.207343 0.699683 0.500000 O\n0.211441 0.000000 0.288494 O\n0.000000 0.711506 0.788559 O\n0.300317 0.500000 0.792657 O\n0.211441 0.000000 0.711506 O\n0.500000 0.792657 0.699683 O\n0.300317 0.500000 0.207343 O\n0.288494 0.788559 0.000000 O\n0.500000 0.207343 0.699683 O\n0.288494 0.211441 0.000000 O\n0.711506 0.788559 0.000000 O\n0.500000 0.792657 0.300317 O\n0.711506 0.211441 0.000000 O\n0.699683 0.500000 0.792657 O\n0.500000 0.207343 0.300317 O\n0.788559 0.000000 0.288494 O\n0.699683 0.500000 0.207343 O\n0.000000 0.288494 0.211441 O\n0.788559 0.000000 0.711506 O\n0.792657 0.300317 0.500000 O\n0.000000 0.711506 0.211441 O\n0.792657 0.699683 0.500000 O\n",
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{
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{
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"structure_string": "Sr4 Ti2 Mn2 O12\n1.0\n3.933138 -0.000027 -0.000011\n0.000006 -3.902605 7.779704\n0.000054 -7.805168 0.000021\nSr Ti Mn O\n4 2 2 12\ndirect\n0.500001 0.255336 0.122315 Sr\n0.500000 0.255334 0.622331 Sr\n0.500000 0.744665 0.877669 Sr\n0.499999 0.744665 0.377683 Sr\n0.000000 0.000001 0.499998 Ti\n0.000000 0.999995 0.000002 Ti\n0.000005 0.500002 0.250003 Mn\n0.999995 0.500000 0.750002 Mn\n0.000000 0.253694 0.373179 O\n0.999999 0.253687 0.873181 O\n0.000001 0.746305 0.126822 O\n0.000000 0.746313 0.626818 O\n0.000000 0.000001 0.250000 O\n0.000000 0.000001 0.749999 O\n0.500000 0.999999 0.500000 O\n0.500000 0.000002 0.999998 O\n0.000000 0.499999 0.000005 O\n0.000000 0.500000 0.499994 O\n0.500000 0.500000 0.250000 O\n0.500000 0.500000 0.749999 O\n",
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"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -148.86869478,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.74e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:21.542000Z",
"spacegroup": 123
},
{
"id": "mp-1180513",
"created_at": "2022-09-04T14:43:59.460371Z",
"structure_string": "Na4 Pt2 C8 O32\n1.0\n3.570020 -7.465823 0.000000\n3.570020 7.465823 0.000000\n0.000000 0.000000 13.241919\nNa Pt C O\n4 2 8 32\ndirect\n0.067987 0.567987 0.750000 Na\n0.432013 0.932013 0.250000 Na\n0.932013 0.432013 0.250000 Na\n0.567987 0.067987 0.750000 Na\n0.000000 0.000000 0.500000 Pt\n0.500000 0.500000 0.000000 Pt\n0.887002 0.783378 0.685569 C\n0.216622 0.112998 0.314431 C\n0.716622 0.612998 0.185569 C\n0.387002 0.283378 0.814431 C\n0.112998 0.216622 0.314431 C\n0.783378 0.887002 0.685569 C\n0.283378 0.387002 0.814431 C\n0.612998 0.716622 0.185569 C\n0.007949 0.829419 0.608298 O\n0.170581 0.992051 0.391702 O\n0.670581 0.492051 0.108298 O\n0.507949 0.329419 0.891702 O\n0.992051 0.170581 0.391702 O\n0.829419 0.007949 0.608298 O\n0.329419 0.507949 0.891702 O\n0.492051 0.670581 0.108298 O\n0.863116 0.669509 0.754362 O\n0.330491 0.136884 0.245638 O\n0.830491 0.636884 0.254362 O\n0.363116 0.169509 0.745638 O\n0.136884 0.330491 0.245638 O\n0.669509 0.863116 0.754362 O\n0.169509 0.363116 0.745638 O\n0.636884 0.830491 0.254362 O\n0.755342 0.755342 0.453728 O\n0.244658 0.244658 0.546272 O\n0.744658 0.744658 0.953728 O\n0.255342 0.255342 0.046272 O\n0.747881 0.316118 0.581621 O\n0.683882 0.252119 0.418379 O\n0.183882 0.752119 0.081621 O\n0.247881 0.816118 0.918379 O\n0.252119 0.683882 0.418379 O\n0.316118 0.747881 0.581621 O\n0.816118 0.247881 0.918379 O\n0.752119 0.183882 0.081621 O\n0.669223 0.330777 0.500000 O\n0.169223 0.830777 0.000000 O\n0.330777 0.669223 0.500000 O\n0.830777 0.169223 0.000000 O\n",
"nsites": 46,
"nelements": 4,
"elements": [
"Na",
"Pt",
"C",
"O"
],
"chemical_system": "C-Na-O-Pt",
"density": 2.564622307101035,
"density_atomic": 0.0651671263420007,
"volume": 705.8773737941036,
"volume_molar": 9.24107153105919,
"formula_full": "Na4 Pt2 C8 O32",
"formula_reduced": "Na2Pt(CO4)4",
"formula_anonymous": "AB2C4D16",
"energy": -276.59402474,
"energy_per_atom": -6.012913581304348,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -276.59402474,
"band_gap": 0.0,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 3.9991653,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:08.528000Z",
"spacegroup": 64
}
]
}