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{
"id": "mp-754496",
"created_at": "2022-09-04T14:39:25.777293Z",
"structure_string": "Li20 Sb4 S4\n1.0\n4.509056 0.000000 0.000000\n0.000000 5.821702 0.000000\n0.000000 0.000000 18.945431\nLi Sb S\n20 4 4\ndirect\n0.253998 0.749612 0.701105 Li\n0.756351 0.817149 0.618052 Li\n0.250804 0.268133 0.694810 Li\n0.757779 0.944006 0.478957 Li\n0.756782 0.306074 0.582963 Li\n0.256782 0.193926 0.417037 Li\n0.257779 0.555994 0.521043 Li\n0.750804 0.231867 0.305190 Li\n0.256351 0.682851 0.381948 Li\n0.753998 0.750388 0.298895 Li\n0.246002 0.250388 0.201105 Li\n0.743649 0.182851 0.118052 Li\n0.249196 0.731867 0.194810 Li\n0.742221 0.055994 0.978957 Li\n0.743218 0.693926 0.082963 Li\n0.243218 0.806074 0.917037 Li\n0.242221 0.444006 0.021043 Li\n0.749196 0.768133 0.805190 Li\n0.243649 0.317149 0.881948 Li\n0.746002 0.249612 0.798895 Li\n0.256781 0.019621 0.567437 Sb\n0.756781 0.480379 0.432563 Sb\n0.243219 0.980379 0.067437 Sb\n0.743219 0.519621 0.932563 Sb\n0.753212 0.515020 0.700192 S\n0.253212 0.984980 0.299808 S\n0.746788 0.484980 0.200192 S\n0.246788 0.015020 0.799808 S\n",
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"volume": 497.3247693285195,
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{
"id": "mp-754497",
"created_at": "2022-09-04T14:46:53.837813Z",
"structure_string": "Mn6 O10 F2\n1.0\n3.016235 0.000000 0.000000\n0.000000 6.429207 0.000000\n0.000000 3.207466 9.654072\nMn O F\n6 10 2\ndirect\n0.000000 0.992987 0.014325 Mn\n0.500000 0.813191 0.339547 Mn\n0.500000 0.501016 0.999468 Mn\n0.000000 0.664827 0.667967 Mn\n0.000000 0.347913 0.328415 Mn\n0.500000 0.173704 0.652220 Mn\n0.500000 0.933186 0.136718 O\n0.000000 0.305521 0.998897 O\n0.000000 0.696819 0.998544 O\n0.000000 0.359146 0.666073 O\n0.500000 0.735215 0.538952 O\n0.500000 0.397501 0.201807 O\n0.500000 0.268889 0.457046 O\n0.500000 0.602293 0.795391 O\n0.000000 0.974567 0.666779 O\n0.000000 0.635483 0.335110 O\n0.000000 0.031898 0.333849 F\n0.500000 0.065846 0.868892 F\n",
"nsites": 18,
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"elements": [
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"chemical_system": "F-Mn-O",
"density": 4.679898880936447,
"density_atomic": 0.09614780801725646,
"volume": 187.21175626561748,
"volume_molar": 6.263419711990892,
"formula_full": "Mn6 O10 F2",
"formula_reduced": "Mn3O5F",
"formula_anonymous": "AB3C5",
"energy": -143.20848049,
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"updated_at": "2021-11-28T01:37:39.080000Z",
"spacegroup": 6
},
{
"id": "mp-754498",
"created_at": "2022-09-04T14:40:14.220526Z",
"structure_string": "Fe8 O12 F4\n1.0\n3.000925 -6.391766 0.000000\n3.000925 6.391766 0.000000\n0.000000 0.000000 6.899431\nFe O F\n8 12 4\ndirect\n0.124887 0.875113 0.785330 Fe\n0.624887 0.375113 0.714670 Fe\n0.374988 0.125012 0.250000 Fe\n0.874988 0.625012 0.250000 Fe\n0.125012 0.374988 0.750000 Fe\n0.625012 0.874988 0.750000 Fe\n0.375113 0.624887 0.285330 Fe\n0.875113 0.124887 0.214670 Fe\n0.971306 0.528694 0.750000 O\n0.471306 0.028694 0.750000 O\n0.124135 0.875865 0.071947 O\n0.875865 0.124135 0.928053 O\n0.624135 0.375865 0.428053 O\n0.278632 0.221368 0.750000 O\n0.778632 0.721368 0.750000 O\n0.028694 0.471306 0.250000 O\n0.528694 0.971306 0.250000 O\n0.721368 0.778632 0.250000 O\n0.221368 0.278632 0.250000 O\n0.375865 0.624135 0.571947 O\n0.625882 0.374118 0.048726 F\n0.125882 0.874118 0.451274 F\n0.374118 0.625882 0.951274 F\n0.874118 0.125882 0.548726 F\n",
"nsites": 24,
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"elements": [
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"volume": 264.6788750755735,
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"formula_full": "Fe8 O12 F4",
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"updated_at": "2021-11-28T01:34:48.339000Z",
"spacegroup": 64
},
{
"id": "mp-754499",
"created_at": "2022-09-04T14:42:14.357600Z",
"structure_string": "Li2 Mn2 C2 S2 O14\n1.0\n6.804861 0.000000 0.000000\n0.000000 5.089238 0.000000\n0.000000 0.719214 8.677696\nLi Mn C S O\n2 2 2 2 14\ndirect\n0.477004 0.788841 0.816206 Li\n0.977004 0.211159 0.183794 Li\n0.253127 0.226822 0.654003 Mn\n0.753127 0.773178 0.345997 Mn\n0.249003 0.280641 0.927225 C\n0.749003 0.719359 0.072775 C\n0.756963 0.252460 0.582958 S\n0.256963 0.747540 0.417042 S\n0.708589 0.690707 0.937261 O\n0.259492 0.049599 0.866644 O\n0.278184 0.476208 0.818608 O\n0.934394 0.200942 0.675034 O\n0.581948 0.158896 0.671647 O\n0.267684 0.872100 0.567157 O\n0.735765 0.545371 0.541130 O\n0.235765 0.454629 0.458870 O\n0.767684 0.127900 0.432843 O\n0.081948 0.841104 0.328353 O\n0.434394 0.799058 0.324966 O\n0.778184 0.523792 0.181392 O\n0.759492 0.950401 0.133356 O\n0.208589 0.309293 0.062739 O\n",
"nsites": 22,
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"elements": [
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],
"chemical_system": "C-Li-Mn-O-S",
"density": 2.408577366734021,
"density_atomic": 0.07320592445739679,
"volume": 300.52212526601187,
"volume_molar": 8.226302453846708,
"formula_full": "Li2 Mn2 C2 S2 O14",
"formula_reduced": "LiMnCSO7",
"formula_anonymous": "ABCDE7",
"energy": -161.73134330000002,
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"updated_at": "2021-11-28T01:35:39.908000Z",
"spacegroup": 4
},
{
"id": "mp-754500",
"created_at": "2022-09-04T14:45:00.676536Z",
"structure_string": "Li1 Sn2 P4 H3 O16\n1.0\n4.977068 0.000000 0.000000\n-1.668772 7.448312 0.000000\n-0.226909 -0.167612 8.155078\nLi Sn P H O\n1 2 4 3 16\ndirect\n0.873734 0.333885 0.343761 Li\n0.001629 0.499956 0.996864 Sn\n0.494891 0.994995 0.499705 Sn\n0.119901 0.246925 0.664725 P\n0.376167 0.233547 0.153105 P\n0.617482 0.757229 0.840883 P\n0.882970 0.753842 0.327371 P\n0.441798 0.482302 0.641991 H\n0.561053 0.554413 0.436053 H\n0.953597 0.973759 0.983248 H\n0.114085 0.846573 0.444516 O\n0.023201 0.298145 0.829794 O\n0.185444 0.375715 0.183063 O\n0.276006 0.426360 0.576762 O\n0.358725 0.665249 0.929598 O\n0.544359 0.800867 0.661589 O\n0.227354 0.069138 0.062294 O\n0.320877 0.121177 0.682636 O\n0.654250 0.860583 0.315977 O\n0.756320 0.931785 0.932549 O\n0.477783 0.195383 0.332512 O\n0.641943 0.340918 0.075648 O\n0.754167 0.564189 0.409101 O\n0.802047 0.617113 0.819903 O\n0.980400 0.705720 0.161207 O\n0.880065 0.174981 0.540586 O\n",
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"density_atomic": 0.08600303825037302,
"volume": 302.31490106557055,
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"formula_full": "Li1 Sn2 P4 H3 O16",
"formula_reduced": "LiSn2P4H3O16",
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"energy": -180.07375136,
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"updated_at": "2021-11-28T01:36:50.421000Z",
"spacegroup": 1
},
{
"id": "mp-754501",
"created_at": "2022-09-04T14:44:25.826528Z",
"structure_string": "Ca2 Cu4 O4\n1.0\n-2.667088 2.667088 4.741590\n2.667088 -2.667088 4.741590\n2.667088 2.667088 -4.741590\nCa Cu O\n2 4 4\ndirect\n0.000000 0.000000 0.000000 Ca\n0.750000 0.250000 0.500000 Ca\n0.875000 0.625000 0.250000 Cu\n0.375000 0.625000 0.250000 Cu\n0.375000 0.125000 0.750000 Cu\n0.375000 0.625000 0.750000 Cu\n0.238929 0.238929 0.000000 O\n0.511071 0.011071 0.500000 O\n0.761071 0.761071 0.000000 O\n0.988929 0.488929 0.500000 O\n",
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"volume": 134.91451621856865,
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"formula_full": "Ca2 Cu4 O4",
"formula_reduced": "Ca(CuO)2",
"formula_anonymous": "AB2C2",
"energy": -56.967805780000006,
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"spacegroup": 141
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{
"id": "mp-754502",
"created_at": "2022-09-04T14:46:00.868094Z",
"structure_string": "Sm1 Y1 O2\n1.0\n6.599352 -1.859121 0.000000\n6.599352 1.859121 0.000000\n6.075614 0.000000 3.177214\nSm Y O\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Sm\n0.000000 0.000000 0.000000 Y\n0.112294 0.112294 0.112294 O\n0.887706 0.887706 0.887706 O\n",
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{
"id": "mp-754503",
"created_at": "2022-09-04T14:42:55.166343Z",
"structure_string": "Zr2 Br2 O2\n1.0\n9.703327 -1.877467 0.000000\n9.703327 1.877467 0.000000\n9.340061 0.000000 3.231514\nZr Br O\n2 2 2\ndirect\n0.123598 0.123598 0.123598 Zr\n0.876403 0.876403 0.876403 Zr\n0.390870 0.390870 0.390870 Br\n0.609130 0.609130 0.609130 Br\n0.199464 0.199464 0.199464 O\n0.800536 0.800536 0.800536 O\n",
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"formula_full": "Zr2 Br2 O2",
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"updated_at": "2021-11-28T01:36:00.002000Z",
"spacegroup": 166
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{
"id": "mp-754504",
"created_at": "2022-09-04T14:41:33.970249Z",
"structure_string": "Li1 Mn3 Cr1 O8\n1.0\n2.920522 5.074926 0.000000\n-2.920522 5.074926 0.000000\n0.000000 3.393174 5.095710\nLi Mn Cr O\n1 3 1 8\ndirect\n0.000000 0.000000 0.500000 Li\n0.500000 0.500000 0.000000 Mn\n0.500000 0.000000 0.000000 Mn\n0.000000 0.500000 0.000000 Mn\n0.000000 0.000000 0.000000 Cr\n0.725060 0.232301 0.805150 O\n0.232301 0.725060 0.805150 O\n0.264471 0.264471 0.198794 O\n0.765488 0.765488 0.189451 O\n0.234512 0.234512 0.810549 O\n0.735529 0.735529 0.801207 O\n0.767699 0.274940 0.194850 O\n0.274940 0.767699 0.194850 O\n",
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"volume": 151.05144902458522,
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"formula_full": "Li1 Mn3 Cr1 O8",
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"formula_anonymous": "ABC3D8",
"energy": -104.32436388,
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{
"id": "mp-754505",
"created_at": "2022-09-04T14:46:38.042549Z",
"structure_string": "Sr3 Ta3 N3 O6\n1.0\n4.021801 0.000000 0.000000\n0.000000 5.798346 0.000000\n0.000000 2.842330 8.717243\nSr Ta N O\n3 3 3 6\ndirect\n0.500000 0.833975 0.328220 Sr\n0.500000 0.509669 0.000252 Sr\n0.500000 0.161437 0.667407 Sr\n0.000000 0.326589 0.343095 Ta\n0.000000 0.016470 0.992083 Ta\n0.000000 0.662853 0.657620 Ta\n0.000000 0.006420 0.501630 N\n0.000000 0.505955 0.497744 N\n0.000000 0.330980 0.837059 N\n0.500000 0.338437 0.318093 O\n0.500000 0.985050 0.008357 O\n0.500000 0.674259 0.675900 O\n0.000000 0.661027 0.164456 O\n0.000000 0.157376 0.167483 O\n0.000000 0.829502 0.840599 O\n",
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{
"id": "mp-754506",
"created_at": "2022-09-04T14:43:23.192906Z",
"structure_string": "V4 Cr2 O12\n1.0\n4.552377 5.000333 0.000000\n-4.552377 5.000333 0.000000\n0.000000 1.975432 5.355382\nV Cr O\n4 2 12\ndirect\n0.799441 0.604989 0.260259 V\n0.604989 0.799441 0.760259 V\n0.395011 0.200559 0.239741 V\n0.200559 0.395011 0.739741 V\n0.916319 0.083681 0.250000 Cr\n0.083681 0.916319 0.750000 Cr\n0.968674 0.812967 0.131165 O\n0.915591 0.365252 0.287497 O\n0.812967 0.968674 0.631165 O\n0.629080 0.646756 0.057476 O\n0.634748 0.084409 0.212503 O\n0.646756 0.629080 0.557476 O\n0.353245 0.370920 0.442524 O\n0.365252 0.915591 0.787497 O\n0.370920 0.353245 0.942524 O\n0.187033 0.031326 0.368835 O\n0.084409 0.634748 0.712503 O\n0.031326 0.187033 0.868835 O\n",
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"formula_full": "V4 Cr2 O12",
"formula_reduced": "V2CrO6",
"formula_anonymous": "AB2C6",
"energy": -156.51088828,
"energy_per_atom": -8.695049348888888,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -137.46888828,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9995784,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:16.142000Z",
"spacegroup": 15
},
{
"id": "mp-754507",
"created_at": "2022-09-04T14:48:29.699424Z",
"structure_string": "Ni6 O1 F11\n1.0\n3.307948 -3.333008 0.000000\n3.307948 3.333008 0.000000\n0.000000 0.000000 9.334448\nNi O F\n6 1 11\ndirect\n0.000122 0.000122 0.500000 Ni\n0.005358 0.005358 0.162708 Ni\n0.005358 0.005358 0.837292 Ni\n0.486681 0.486681 0.000000 Ni\n0.502801 0.502801 0.666714 Ni\n0.502801 0.502801 0.333286 Ni\n0.192971 0.192971 0.000000 O\n0.197909 0.197909 0.666970 F\n0.197909 0.197909 0.333030 F\n0.302597 0.695313 0.833429 F\n0.302597 0.695313 0.166571 F\n0.304681 0.697566 0.500000 F\n0.695313 0.302597 0.833429 F\n0.695313 0.302597 0.166571 F\n0.697566 0.304681 0.500000 F\n0.807853 0.807853 0.670028 F\n0.794289 0.794289 0.000000 F\n0.807853 0.807853 0.329972 F\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Ni",
"O",
"F"
],
"chemical_system": "F-Ni-O",
"density": 4.656056998049187,
"density_atomic": 0.0874498036551686,
"volume": 205.83236608486237,
"volume_molar": 6.886397119593841,
"formula_full": "Ni6 O1 F11",
"formula_reduced": "Ni6OF11",
"formula_anonymous": "AB6C11",
"energy": -99.50800091000002,
"energy_per_atom": -5.528222272777779,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -78.49300091,
"band_gap": 0.9059,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 13.0083562,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:50.203000Z",
"spacegroup": 38
}
]
}