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{
"id": "mp-1374388",
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"structure_string": "Li8 V6 Cr2 O16\n1.0\n5.177037 0.000000 0.000000\n-1.734456 5.726402 0.000000\n-0.863232 -3.371135 10.205674\nLi V Cr O\n8 6 2 16\ndirect\n0.875911 0.563506 0.126308 Li\n0.126940 0.938990 0.873135 Li\n0.624151 0.185591 0.374117 Li\n0.375849 0.814409 0.625883 Li\n0.873060 0.061010 0.126865 Li\n0.124089 0.436494 0.873692 Li\n0.627052 0.691161 0.373558 Li\n0.372948 0.308839 0.626442 Li\n0.498526 0.749573 0.000095 V\n0.249987 0.375461 0.250258 V\n0.000000 0.000000 0.500000 V\n0.501474 0.250427 0.999905 V\n0.750013 0.624539 0.749742 V\n0.000000 0.500000 0.500000 V\n0.250843 0.876920 0.250124 Cr\n0.749157 0.123080 0.749876 Cr\n0.705753 0.155101 0.566072 O\n0.291997 0.339644 0.435944 O\n0.205654 0.408977 0.064944 O\n0.794346 0.591023 0.935056 O\n0.038904 0.962476 0.688190 O\n0.455893 0.787908 0.814368 O\n0.961096 0.037524 0.311810 O\n0.544107 0.212092 0.185632 O\n0.708003 0.660356 0.564056 O\n0.294247 0.844899 0.433928 O\n0.208610 0.910426 0.065449 O\n0.791390 0.089574 0.934551 O\n0.460624 0.286044 0.812575 O\n0.956760 0.541029 0.315811 O\n0.043240 0.458971 0.684189 O\n0.539376 0.713956 0.187425 O\n",
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{
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"structure_string": "Dy4 Co4 Sn4\n1.0\n4.581509 0.000000 0.000000\n0.000000 7.234645 0.000000\n0.000000 0.000000 7.356528\nDy Co Sn\n4 4 4\ndirect\n0.750000 0.698547 0.525514 Dy\n0.250000 0.301453 0.474486 Dy\n0.750000 0.801453 0.025514 Dy\n0.250000 0.198547 0.974486 Dy\n0.250000 0.942332 0.648116 Co\n0.750000 0.442332 0.851884 Co\n0.250000 0.557668 0.148116 Co\n0.750000 0.057668 0.351884 Co\n0.750000 0.389161 0.202867 Sn\n0.250000 0.889161 0.297133 Sn\n0.750000 0.110839 0.702867 Sn\n0.250000 0.610839 0.797133 Sn\n",
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"formula_full": "Dy4 Co4 Sn4",
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{
"id": "mp-1177849",
"created_at": "2022-09-04T14:42:38.165704Z",
"structure_string": "Li2 Ti1 Cr3 O8\n1.0\n5.914990 -0.030347 -0.021458\n2.931214 5.137705 -0.021458\n2.931214 1.692338 4.851028\nLi Ti Cr O\n2 1 3 8\ndirect\n0.125446 0.125446 0.125446 Li\n0.874554 0.874554 0.874554 Li\n0.500000 0.500000 0.500000 Ti\n0.000000 0.500000 0.500000 Cr\n0.500000 0.000000 0.500000 Cr\n0.500000 0.500000 0.000000 Cr\n0.262858 0.262858 0.262858 O\n0.264098 0.264098 0.712048 O\n0.264098 0.712048 0.264098 O\n0.712048 0.264098 0.264098 O\n0.287952 0.735902 0.735902 O\n0.735902 0.287952 0.735902 O\n0.735902 0.735902 0.287952 O\n0.737142 0.737142 0.737143 O\n",
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"formula_full": "Li2 Ti1 Cr3 O8",
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{
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"structure_string": "Li4 Mn2 V2 P4 O16 F4\n1.0\n5.312183 0.000000 0.000000\n-2.559165 7.132228 0.000000\n-1.335774 -3.390052 9.877471\nLi Mn V P O F\n4 2 2 4 16 4\ndirect\n0.537459 0.620958 0.809765 Li\n0.034342 0.116917 0.306845 Li\n0.965658 0.883083 0.693155 Li\n0.462541 0.379042 0.190235 Li\n0.000000 0.000000 0.000000 Mn\n0.500000 0.000000 0.500000 Mn\n0.500000 0.500000 0.500000 V\n0.000000 0.500000 0.000000 V\n0.502018 0.052934 0.820927 P\n0.003306 0.558991 0.321617 P\n0.996694 0.441009 0.678383 P\n0.497982 0.947066 0.179073 P\n0.700674 0.944359 0.830895 O\n0.203400 0.450470 0.331768 O\n0.656544 0.280778 0.897300 O\n0.368329 0.013083 0.670833 O\n0.142104 0.782150 0.392844 O\n0.874807 0.512535 0.166358 O\n0.249075 0.967198 0.875363 O\n0.744904 0.465374 0.372431 O\n0.255096 0.534626 0.627569 O\n0.750925 0.032802 0.124637 O\n0.125193 0.487465 0.833642 O\n0.857896 0.217850 0.607156 O\n0.631671 0.986917 0.329167 O\n0.343456 0.719222 0.102700 O\n0.796600 0.549530 0.668232 O\n0.299326 0.055641 0.169105 O\n0.832546 0.677592 0.963000 F\n0.331997 0.212183 0.461791 F\n0.668003 0.787817 0.538209 F\n0.167454 0.322408 0.037000 F\n",
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"volume_molar": 7.042793148868397,
"formula_full": "Li4 Mn2 V2 P4 O16 F4",
"formula_reduced": "Li2MnVP2(O4F)2",
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"spacegroup": 2
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{
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"created_at": "2022-09-04T14:42:27.505407Z",
"structure_string": "Sr2 Mo2 O6\n1.0\n-2.889069 2.889069 4.028850\n2.889069 -2.889069 4.028850\n2.889069 2.889069 -4.028850\nSr Mo O\n2 2 6\ndirect\n0.250000 0.750000 0.500000 Sr\n0.750000 0.250000 0.500000 Sr\n0.000000 0.000000 0.000000 Mo\n0.500000 0.500000 0.000000 Mo\n0.196323 0.303677 0.500000 O\n0.303677 0.803677 0.107354 O\n0.696323 0.196323 0.892646 O\n0.803677 0.696323 0.500000 O\n0.250000 0.250000 0.000000 O\n0.750000 0.750000 0.000000 O\n",
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"formula_full": "Sr2 Mo2 O6",
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{
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"structure_string": "Hf4 Fe1 S8\n1.0\n3.602405 5.855950 0.000000\n-3.602405 5.855950 0.000000\n0.000000 5.851199 6.216645\nHf Fe S\n4 1 8\ndirect\n0.251170 0.251170 0.002966 Hf\n0.748830 0.748830 0.997034 Hf\n0.245564 0.754436 0.500000 Hf\n0.754436 0.245564 0.500000 Hf\n0.000000 0.000000 0.000000 Fe\n0.288673 0.288673 0.669906 S\n0.790225 0.790225 0.665207 S\n0.284994 0.790990 0.165329 S\n0.790990 0.284994 0.165329 S\n0.209010 0.715006 0.834671 S\n0.715006 0.209010 0.834671 S\n0.209775 0.209775 0.334793 S\n0.711327 0.711327 0.330094 S\n",
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{
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{
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"structure_string": "Li2 Mn1 Cu3 O8\n1.0\n5.065030 -2.936800 0.000000\n5.065030 2.936800 0.000000\n3.362218 0.000000 4.793205\nLi Mn Cu O\n2 1 3 8\ndirect\n0.127879 0.127879 0.127879 Li\n0.872121 0.872121 0.872121 Li\n0.500000 0.500000 0.500000 Mn\n0.500000 0.000000 0.500000 Cu\n0.000000 0.500000 0.500000 Cu\n0.500000 0.500000 0.000000 Cu\n0.267579 0.267579 0.267579 O\n0.269654 0.269654 0.715230 O\n0.715230 0.269654 0.269654 O\n0.269654 0.715230 0.269654 O\n0.730346 0.284770 0.730346 O\n0.284770 0.730346 0.730346 O\n0.730346 0.730346 0.284770 O\n0.732421 0.732421 0.732421 O\n",
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{
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{
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"formula_reduced": "Be2CoOs",
"formula_anonymous": "ABC2",
"energy": -12.60196531,
"energy_per_atom": -3.1504913275,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -12.60196531,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:49.295000Z",
"spacegroup": 71
},
{
"id": "mp-20860",
"created_at": "2022-09-04T14:42:49.017807Z",
"structure_string": "Mn3 Sn1 C1\n1.0\n3.893463 0.000000 0.000000\n0.000000 3.893463 0.000000\n0.000000 0.000000 3.893463\nMn Sn C\n3 1 1\ndirect\n0.000000 0.500000 0.500000 Mn\n0.500000 0.500000 0.000000 Mn\n0.500000 0.000000 0.500000 Mn\n0.000000 0.000000 0.000000 Sn\n0.500000 0.500000 0.500000 C\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Mn",
"Sn",
"C"
],
"chemical_system": "C-Mn-Sn",
"density": 8.314758135519723,
"density_atomic": 0.08471529911991418,
"volume": 59.02121637937581,
"volume_molar": 7.108681457260374,
"formula_full": "Mn3 Sn1 C1",
"formula_reduced": "Mn3SnC",
"formula_anonymous": "ABC3",
"energy": -40.80548844,
"energy_per_atom": -8.161097688,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -40.80548844,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.0241172,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:49.413000Z",
"spacegroup": 221
}
]
}