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{
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{
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{
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{
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{
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"created_at": "2022-09-04T14:47:58.780873Z",
"structure_string": "V6 O2 F22\n1.0\n5.270710 0.000000 0.000000\n0.003748 5.443452 0.000000\n0.010655 2.652785 14.372125\nV O F\n6 2 22\ndirect\n0.498236 0.667705 0.665562 V\n0.000000 0.500000 0.000000 V\n0.501764 0.332295 0.334438 V\n0.993125 0.165624 0.672425 V\n0.500000 0.000000 0.000000 V\n0.006875 0.834376 0.327575 V\n0.918128 0.123302 0.781719 O\n0.081872 0.876698 0.218281 O\n0.704582 0.640180 0.308895 F\n0.799067 0.470844 0.640875 F\n0.200933 0.529156 0.359125 F\n0.585884 0.623512 0.784194 F\n0.913563 0.456464 0.118598 F\n0.584304 0.289622 0.452366 F\n0.086437 0.543536 0.881402 F\n0.414116 0.376488 0.215806 F\n0.087986 0.210380 0.549429 F\n0.700373 0.308799 0.975020 F\n0.798618 0.137695 0.308552 F\n0.705978 0.974424 0.640846 F\n0.295418 0.359820 0.691105 F\n0.200467 0.191461 0.024956 F\n0.294022 0.025576 0.359154 F\n0.586047 0.956569 0.118573 F\n0.912014 0.789620 0.450571 F\n0.413953 0.043431 0.881427 F\n0.415696 0.710378 0.547634 F\n0.799533 0.808539 0.975044 F\n0.201382 0.862305 0.691448 F\n0.299627 0.691201 0.024980 F\n",
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"formula_full": "V6 O2 F22",
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{
"id": "mp-1028148",
"created_at": "2022-09-04T14:47:59.245073Z",
"structure_string": "Mg14 Mn1 Co1\n1.0\n6.230254 0.000000 -0.000000\n-3.115127 5.395557 0.000000\n-0.000000 -0.000000 9.849684\nMg Mn Co\n14 1 1\ndirect\n0.170420 0.835209 0.125000 Mg\n0.164766 0.832382 0.625000 Mg\n0.664791 0.329580 0.125000 Mg\n0.667618 0.335234 0.625000 Mg\n0.664791 0.835209 0.125000 Mg\n0.667618 0.832382 0.625000 Mg\n0.325477 0.174523 0.382144 Mg\n0.325477 0.174523 0.867856 Mg\n0.325477 0.650954 0.382144 Mg\n0.325477 0.650954 0.867856 Mg\n0.849046 0.174523 0.382144 Mg\n0.849046 0.174523 0.867856 Mg\n0.833333 0.666667 0.372769 Mg\n0.833333 0.666667 0.877231 Mg\n0.166667 0.333333 0.125000 Mn\n0.166667 0.333333 0.625000 Co\n",
"nsites": 16,
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"density": 2.2775908202819792,
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"formula_full": "Mg14 Mn1 Co1",
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"energy": -36.79714751,
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{
"id": "mp-1212362",
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"structure_string": "Ho8 Si12 Pd4\n1.0\n4.104024 -7.108378 0.000000\n4.104024 7.108378 0.000000\n0.000000 0.000000 7.825917\nHo Si Pd\n8 12 4\ndirect\n0.512325 0.024649 0.250000 Ho\n0.487675 0.975351 0.750000 Ho\n0.975351 0.487675 0.250000 Ho\n0.024649 0.512325 0.750000 Ho\n0.512325 0.487675 0.250000 Ho\n0.487675 0.512325 0.750000 Ho\n0.000000 0.000000 0.250000 Ho\n0.000000 0.000000 0.750000 Ho\n0.165548 0.331095 0.003495 Si\n0.834452 0.668905 0.996505 Si\n0.668905 0.834452 0.003495 Si\n0.834452 0.668905 0.503495 Si\n0.331095 0.165548 0.996505 Si\n0.165548 0.331095 0.496505 Si\n0.165548 0.834452 0.003495 Si\n0.331095 0.165548 0.503495 Si\n0.834452 0.165548 0.996505 Si\n0.668905 0.834452 0.496505 Si\n0.834452 0.165548 0.503495 Si\n0.165548 0.834452 0.496505 Si\n0.333333 0.666667 0.044182 Pd\n0.666667 0.333333 0.955818 Pd\n0.666667 0.333333 0.544182 Pd\n0.333333 0.666667 0.455818 Pd\n",
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{
"id": "mp-1227195",
"created_at": "2022-09-04T14:47:59.713392Z",
"structure_string": "Ce3 Mg2 In1 Au3\n1.0\n3.893434 -6.645015 0.000000\n3.893434 6.645015 0.000000\n0.000000 0.000000 4.257132\nCe Mg In Au\n3 2 1 3\ndirect\n0.583548 0.583548 0.000000 Ce\n0.413276 0.999491 0.000000 Ce\n0.999491 0.413276 0.000000 Ce\n0.756879 0.000423 0.500000 Mg\n0.000423 0.756879 0.500000 Mg\n0.247514 0.247514 0.500000 In\n0.335698 0.673833 0.500000 Au\n0.673833 0.335698 0.500000 Au\n0.989238 0.989238 0.000000 Au\n",
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"formula_full": "Ce3 Mg2 In1 Au3",
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{
"id": "mp-1247671",
"created_at": "2022-09-04T14:47:58.778237Z",
"structure_string": "Ca8 Mn4 Al4 O20\n1.0\n7.686455 0.000000 0.012129\n0.000000 7.581263 0.000000\n0.012241 0.000000 7.671173\nCa Mn Al O\n8 4 4 20\ndirect\n0.253043 0.267018 0.240886 Ca\n0.260274 0.255548 0.756683 Ca\n0.253043 0.732982 0.240886 Ca\n0.260274 0.744452 0.756683 Ca\n0.794108 0.267057 0.211374 Ca\n0.724652 0.269958 0.729126 Ca\n0.794108 0.732943 0.211374 Ca\n0.724652 0.730042 0.729126 Ca\n0.019818 0.500000 0.976678 Mn\n0.009338 0.500000 0.471538 Mn\n0.503777 0.000000 0.028641 Mn\n0.508990 0.000000 0.495883 Mn\n0.992363 0.000000 0.950895 Al\n0.972539 0.000000 0.524133 Al\n0.508645 0.500000 0.977076 Al\n0.499886 0.500000 0.510293 Al\n0.995432 0.500000 0.225570 O\n0.015329 0.500000 0.720902 O\n0.402735 0.000000 0.264490 O\n0.440858 0.000000 0.787075 O\n0.503835 0.500000 0.744890 O\n0.071961 0.000000 0.730965 O\n0.267998 0.500000 0.991294 O\n0.273161 0.500000 0.441376 O\n0.774292 0.000000 0.025182 O\n0.750966 0.000000 0.586468 O\n0.762758 0.500000 0.977009 O\n0.736891 0.500000 0.461428 O\n0.063181 0.210181 0.012608 O\n0.014655 0.202461 0.424324 O\n0.063181 0.789819 0.012608 O\n0.014655 0.797539 0.424324 O\n0.514989 0.266145 0.045432 O\n0.494312 0.249171 0.508675 O\n0.514989 0.733855 0.045432 O\n0.494312 0.750829 0.508675 O\n",
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{
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"created_at": "2022-09-04T14:47:58.778837Z",
"structure_string": "Li4 Ag2 F10\n1.0\n2.236486 -5.132452 0.000000\n2.236486 5.132452 0.000000\n0.000000 0.000000 9.769115\nLi Ag F\n4 2 10\ndirect\n0.860444 0.139556 0.420415 Li\n0.860444 0.139556 0.079585 Li\n0.139556 0.860444 0.920415 Li\n0.139556 0.860444 0.579585 Li\n0.809189 0.190811 0.750000 Ag\n0.190811 0.809189 0.250000 Ag\n0.684483 0.315517 0.909916 F\n0.684483 0.315517 0.590084 F\n0.943241 0.056759 0.894298 F\n0.943241 0.056759 0.605702 F\n0.780649 0.219351 0.250000 F\n0.219351 0.780649 0.750000 F\n0.056759 0.943241 0.394298 F\n0.056759 0.943241 0.105702 F\n0.315517 0.684483 0.090084 F\n0.315517 0.684483 0.409916 F\n",
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{
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"structure_string": "Mg1 V1 Rh2\n1.0\n0.000000 3.063752 3.063752\n3.063752 0.000000 3.063752\n3.063752 3.063752 0.000000\nMg V Rh\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Mg\n0.000000 0.000000 0.000000 V\n0.250000 0.250000 0.250000 Rh\n0.750000 0.750000 0.750000 Rh\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Mg",
"V",
"Rh"
],
"chemical_system": "Mg-Rh-V",
"density": 8.114344787369058,
"density_atomic": 0.06954552218189614,
"volume": 57.51628393181103,
"volume_molar": 8.659278945737308,
"formula_full": "Mg1 V1 Rh2",
"formula_reduced": "MgVRh2",
"formula_anonymous": "ABC2",
"energy": -27.07669421,
"energy_per_atom": -6.7691735525,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -27.07669421,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.5262894,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:27.693000Z",
"spacegroup": 225
},
{
"id": "mp-1233976",
"created_at": "2022-09-04T14:47:58.824980Z",
"structure_string": "Mg1 V8 Zn4 O16\n1.0\n3.025213 -0.261486 -0.011188\n0.907874 -10.762008 0.413080\n0.045451 0.382292 -9.931762\nMg V Zn O\n1 8 4 16\ndirect\n0.914565 0.837922 0.618257 Mg\n0.639948 0.577536 0.378411 V\n0.847751 0.082643 0.117267 V\n0.201370 0.090407 0.604937 V\n0.726255 0.424821 0.130411 V\n0.190181 0.395729 0.626400 V\n0.814356 0.948586 0.361529 V\n0.407210 0.941420 0.874032 V\n0.125707 0.549928 0.910085 V\n0.351061 0.777209 0.136398 Zn\n0.319129 0.283230 0.355253 Zn\n0.573639 0.626857 0.653129 Zn\n0.558520 0.236541 0.863102 Zn\n0.323620 0.912724 0.497170 O\n0.663428 0.125250 0.479016 O\n0.332501 0.011665 0.236949 O\n0.971226 0.899493 0.002973 O\n0.586593 0.605888 0.029359 O\n0.819932 0.252284 0.216086 O\n0.357002 0.112815 0.983880 O\n0.060072 0.245760 0.731740 O\n0.192502 0.482561 0.259094 O\n0.804410 0.009929 0.733667 O\n0.065571 0.651973 0.525043 O\n0.451112 0.791233 0.747235 O\n0.853327 0.777242 0.267139 O\n0.650408 0.493156 0.774924 O\n0.257988 0.386018 0.994954 O\n0.690618 0.400423 0.485308 O\n",
"nsites": 29,
"nelements": 4,
"elements": [
"Mg",
"V",
"Zn",
"O"
],
"chemical_system": "Mg-O-V-Zn",
"density": 4.919219914762244,
"density_atomic": 0.09048298314854444,
"volume": 320.5022534722487,
"volume_molar": 6.655550635541657,
"formula_full": "Mg1 V8 Zn4 O16",
"formula_reduced": "MgV8Zn4O16",
"formula_anonymous": "AB4C8D16",
"energy": -219.69742583,
"energy_per_atom": -7.575773304482758,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -195.10542583,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:21.736000Z",
"spacegroup": 1
}
]
}