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{
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{
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{
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"structure_string": "Li4 V2 Cr4 O12\n1.0\n2.541058 4.416236 0.000239\n0.000207 0.000426 10.217064\n2.616971 -4.445008 -0.000134\nLi V Cr O\n4 2 4 12\ndirect\n0.148986 0.750030 0.499997 Li\n0.351015 0.249972 0.500008 Li\n0.648986 0.750021 0.500005 Li\n0.851013 0.249975 0.500014 Li\n0.499567 0.500004 0.999115 V\n0.999532 0.999998 0.999093 V\n0.665962 0.999999 0.331929 Cr\n0.834902 0.500007 0.669743 Cr\n0.165946 0.499998 0.331895 Cr\n0.334848 0.999997 0.669727 Cr\n0.186086 0.596610 0.999965 O\n0.313823 0.096563 0.999900 O\n0.686086 0.903439 0.999939 O\n0.813848 0.403393 0.999884 O\n0.009141 0.106392 0.340146 O\n0.991649 0.892583 0.659549 O\n0.167985 0.392568 0.659560 O\n0.491599 0.607403 0.659565 O\n0.330994 0.893612 0.340152 O\n0.509215 0.393619 0.340137 O\n0.830927 0.606389 0.340134 O\n0.667891 0.107428 0.659544 O\n",
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{
"id": "mp-1207987",
"created_at": "2022-09-04T14:44:30.686422Z",
"structure_string": "Tm10 Bi2 Pd4\n1.0\n-3.837708 3.837708 6.918515\n3.837708 -3.837708 6.918515\n3.837708 3.837708 -6.918515\nTm Bi Pd\n10 2 4\ndirect\n0.000000 0.000000 0.000000 Tm\n0.500000 0.500000 0.000000 Tm\n0.794295 0.294295 0.809992 Tm\n0.205705 0.705705 0.190008 Tm\n0.484303 0.984303 0.190008 Tm\n0.294295 0.484303 0.500000 Tm\n0.015697 0.205705 0.500000 Tm\n0.515697 0.015697 0.809992 Tm\n0.705705 0.515697 0.500000 Tm\n0.984303 0.794295 0.500000 Tm\n0.250000 0.250000 0.000000 Bi\n0.750000 0.750000 0.000000 Bi\n0.139079 0.639079 0.778159 Pd\n0.860921 0.360921 0.221841 Pd\n0.639079 0.860921 0.500000 Pd\n0.360921 0.139079 0.500000 Pd\n",
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{
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{
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{
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"created_at": "2022-09-04T14:44:30.824045Z",
"structure_string": "Y8 Be4 Al4 B4 O28\n1.0\n7.405033 0.000000 0.000000\n0.000000 7.519581 0.000000\n0.000000 0.000000 10.064768\nY Be Al B O\n8 4 4 4 28\ndirect\n0.071850 0.281676 0.105182 Y\n0.501793 0.774077 0.269113 Y\n0.928150 0.781676 0.394818 Y\n0.498207 0.274077 0.230887 Y\n0.998207 0.225923 0.769113 Y\n0.428150 0.718324 0.605182 Y\n0.001793 0.725923 0.730887 Y\n0.571850 0.218324 0.894818 Y\n0.416313 0.858679 0.886162 Be\n0.583687 0.358679 0.613838 Be\n0.083687 0.141321 0.386162 Be\n0.916313 0.641321 0.113838 Be\n0.764691 0.921054 0.012728 Al\n0.735309 0.078946 0.512728 Al\n0.235309 0.421054 0.487272 Al\n0.264690 0.578946 0.987272 Al\n0.824739 0.530291 0.939842 B\n0.175261 0.030291 0.560158 B\n0.675261 0.469709 0.439842 B\n0.324739 0.969709 0.060158 B\n0.724096 0.543110 0.323021 O\n0.414543 0.406362 0.048886 O\n0.800573 0.801074 0.172326 O\n0.620203 0.088212 0.096674 O\n0.115853 0.588352 0.137204 O\n0.308935 0.047387 0.936237 O\n0.891502 0.708790 0.945472 O\n0.108498 0.208790 0.554528 O\n0.691065 0.547387 0.563763 O\n0.884147 0.088352 0.362796 O\n0.379797 0.588212 0.403326 O\n0.199427 0.301074 0.327674 O\n0.585457 0.906362 0.451114 O\n0.275904 0.043110 0.176979 O\n0.775904 0.456890 0.823021 O\n0.384147 0.411648 0.637204 O\n0.879797 0.911788 0.596674 O\n0.699427 0.198926 0.672326 O\n0.085457 0.593638 0.548886 O\n0.608498 0.291210 0.445472 O\n0.191065 0.952613 0.436237 O\n0.391502 0.791210 0.054528 O\n0.808935 0.452613 0.063763 O\n0.914543 0.093638 0.951114 O\n0.300573 0.698926 0.827674 O\n0.120203 0.411788 0.903326 O\n0.615853 0.911648 0.862796 O\n0.224096 0.956890 0.676979 O\n",
"nsites": 48,
"nelements": 5,
"elements": [
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"B",
"O"
],
"chemical_system": "Al-B-Be-O-Y",
"density": 3.9894640782475177,
"density_atomic": 0.08564792164104611,
"volume": 560.4339145691116,
"volume_molar": 7.031274833777093,
"formula_full": "Y8 Be4 Al4 B4 O28",
"formula_reduced": "Y2BeAlBO7",
"formula_anonymous": "ABCD2E7",
"energy": -403.80613238,
"energy_per_atom": -8.412627757916667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -384.57013238,
"band_gap": 4.340400000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0008934,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:38.921000Z",
"spacegroup": 19
},
{
"id": "mp-1520602",
"created_at": "2022-09-04T14:44:30.738461Z",
"structure_string": "Ba2 Sr2 La2 V2 O12\n1.0\n5.986296 -0.016944 -0.032845\n-0.021312 5.988386 -0.038689\n-0.052141 -0.059349 8.467767\nBa Sr La V O\n2 2 2 2 12\ndirect\n0.505447 0.524173 0.249643 Ba\n0.494553 0.475827 0.750357 Ba\n0.992550 0.036378 0.253696 Sr\n0.007450 0.963622 0.746304 Sr\n0.000000 0.500000 0.000000 La\n0.500000 -0.000000 0.500000 La\n0.500000 -0.000000 0.000000 V\n0.000000 0.500000 0.500000 V\n0.245925 0.191831 0.959601 O\n0.251573 0.694760 0.529837 O\n0.754075 0.808169 0.040399 O\n0.748427 0.305240 0.470163 O\n0.306436 0.747388 0.964260 O\n0.185925 0.238626 0.537137 O\n0.693564 0.252612 0.035740 O\n0.814075 0.761374 0.462863 O\n0.424124 0.996716 0.222360 O\n0.057228 0.473275 0.277370 O\n0.575876 0.003284 0.777640 O\n0.942772 0.526725 0.722630 O\n",
"nsites": 20,
"nelements": 5,
"elements": [
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"Sr",
"La",
"V",
"O"
],
"chemical_system": "Ba-La-O-Sr-V",
"density": 5.588866603712421,
"density_atomic": 0.06589188709264518,
"volume": 303.5275036497231,
"volume_molar": 9.139426757550233,
"formula_full": "Ba2 Sr2 La2 V2 O12",
"formula_reduced": "BaSrLaVO6",
"formula_anonymous": "ABCDE6",
"energy": -156.38494397,
"energy_per_atom": -7.819247198499999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -144.74094397,
"band_gap": 1.8488,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:43.370000Z",
"spacegroup": 2
}
]
}