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{
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{
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{
"id": "mp-1106207",
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"structure_string": "Sr2 P4 O12\n1.0\n5.744125 0.284917 -2.294608\n-1.749646 6.999219 -0.184298\n-1.187582 0.496309 8.019870\nSr P O\n2 4 12\ndirect\n0.678631 0.274245 0.486112 Sr\n0.321369 0.725755 0.513888 Sr\n0.015510 0.757866 0.820694 P\n0.984490 0.242134 0.179306 P\n0.317591 0.228879 0.671975 P\n0.682409 0.771121 0.328025 P\n0.767419 0.794028 0.787666 O\n0.232581 0.205972 0.212334 O\n0.018927 0.682052 0.651724 O\n0.981073 0.317948 0.348276 O\n0.248848 0.783221 0.006571 O\n0.751152 0.216779 0.993429 O\n0.127304 0.209134 0.735537 O\n0.872696 0.790866 0.264463 O\n0.373909 0.061588 0.609257 O\n0.626091 0.938412 0.390743 O\n0.464928 0.414007 0.663708 O\n0.535072 0.585993 0.336292 O\n",
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{
"id": "mp-752713",
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"structure_string": "Ho6 B6 O18\n1.0\n3.287699 -5.701414 0.000000\n3.287699 5.701414 0.000000\n0.000000 0.000000 8.844182\nHo B O\n6 6 18\ndirect\n0.828832 0.171168 0.000000 Ho\n0.828832 0.171168 0.500000 Ho\n0.500000 0.500000 0.000000 Ho\n0.500000 0.500000 0.500000 Ho\n0.171168 0.828832 0.500000 Ho\n0.171168 0.828832 0.000000 Ho\n0.833798 0.593164 0.250000 B\n0.406836 0.166202 0.750000 B\n0.924250 0.924250 0.750000 B\n0.075750 0.075750 0.250000 B\n0.593164 0.833798 0.250000 B\n0.166202 0.406836 0.750000 B\n0.833897 0.051905 0.250000 O\n0.948095 0.166103 0.750000 O\n0.833181 0.483523 0.392802 O\n0.833181 0.483523 0.107198 O\n0.516477 0.166819 0.892802 O\n0.516477 0.166819 0.607198 O\n0.816045 0.816045 0.605645 O\n0.383368 0.383368 0.750000 O\n0.816045 0.816045 0.894355 O\n0.183955 0.183955 0.105645 O\n0.183955 0.183955 0.394355 O\n0.616632 0.616632 0.250000 O\n0.483523 0.833181 0.107198 O\n0.166819 0.516477 0.607198 O\n0.483523 0.833181 0.392802 O\n0.166819 0.516477 0.892802 O\n0.051905 0.833897 0.250000 O\n0.166103 0.948095 0.750000 O\n",
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"formula_full": "Ho6 B6 O18",
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{
"id": "mp-761280",
"created_at": "2022-09-04T14:43:06.206278Z",
"structure_string": "Li1 V1 Te3 O12\n1.0\n5.030693 0.000000 0.000000\n-0.003329 5.312440 0.000000\n-0.007933 -0.466948 7.334776\nLi V Te O\n1 1 3 12\ndirect\n0.497181 0.932028 0.795994 Li\n0.002451 0.002265 0.016801 V\n0.503813 0.494902 0.999940 Te\n0.005730 0.004181 0.503241 Te\n0.498507 0.501180 0.493350 Te\n0.320456 0.185898 0.424821 O\n0.126470 0.005307 0.745933 O\n0.300402 0.811264 0.043905 O\n0.182223 0.686097 0.423790 O\n0.793790 0.713942 0.936868 O\n0.370229 0.519712 0.744973 O\n0.639162 0.508322 0.248845 O\n0.188597 0.305189 0.054180 O\n0.814980 0.320163 0.565617 O\n0.691337 0.189687 0.936748 O\n0.886290 0.004741 0.248439 O\n0.678380 0.822720 0.562755 O\n",
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"formula_full": "Li1 V1 Te3 O12",
"formula_reduced": "LiV(TeO4)3",
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{
"id": "mp-9397",
"created_at": "2022-09-04T14:43:06.207864Z",
"structure_string": "Hf2 Tl2 Cu2 Se6\n1.0\n1.926532 -7.454062 0.000000\n1.926532 7.454062 0.000000\n0.000000 0.000000 10.146544\nHf Tl Cu Se\n2 2 2 6\ndirect\n0.000000 0.000000 0.500000 Hf\n0.000000 0.000000 0.000000 Hf\n0.751868 0.248132 0.250000 Tl\n0.248132 0.751868 0.750000 Tl\n0.535496 0.464504 0.750000 Cu\n0.464504 0.535496 0.250000 Cu\n0.376482 0.623518 0.048766 Se\n0.623518 0.376482 0.951234 Se\n0.623518 0.376482 0.548766 Se\n0.376482 0.623518 0.451234 Se\n0.933433 0.066567 0.750000 Se\n0.066567 0.933433 0.250000 Se\n",
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{
"id": "mp-27331",
"created_at": "2022-09-04T14:43:12.922622Z",
"structure_string": "K12 Ge4 Te12\n1.0\n6.958164 8.092713 0.000000\n-6.958164 8.092713 0.000000\n0.000000 0.953530 9.791776\nK Ge Te\n12 4 12\ndirect\n0.224812 0.248062 0.774978 K\n0.751938 0.775188 0.725022 K\n0.775188 0.751938 0.225022 K\n0.248062 0.224812 0.274978 K\n0.810118 0.367857 0.865492 K\n0.632143 0.189882 0.634508 K\n0.189883 0.632143 0.134508 K\n0.367857 0.810118 0.365492 K\n0.403094 0.596906 0.750000 K\n0.596906 0.403094 0.250000 K\n0.094088 0.905912 0.750000 K\n0.905912 0.094088 0.250000 K\n0.568394 0.075520 0.040616 Ge\n0.924480 0.431606 0.459384 Ge\n0.431606 0.924480 0.959384 Ge\n0.075520 0.568394 0.540616 Ge\n0.568299 0.053340 0.309032 Te\n0.946660 0.431701 0.190968 Te\n0.431701 0.946660 0.690968 Te\n0.053340 0.568299 0.809032 Te\n0.477019 0.309797 0.961836 Te\n0.690203 0.522981 0.538164 Te\n0.522981 0.690203 0.038164 Te\n0.309797 0.477019 0.461836 Te\n0.800815 0.021738 0.937411 Te\n0.978262 0.199185 0.562589 Te\n0.199185 0.978262 0.062589 Te\n0.021738 0.800815 0.437411 Te\n",
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{
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"structure_string": "Sr4 Be4 F16\n1.0\n8.268892 0.000000 0.000000\n0.000000 5.478478 0.000000\n0.000000 5.278669 6.894093\nSr Be F\n4 4 16\ndirect\n0.306232 0.020357 0.672226 Sr\n0.806232 0.979643 0.827774 Sr\n0.693768 0.979643 0.327774 Sr\n0.193768 0.020357 0.172226 Sr\n0.956676 0.426362 0.318218 Be\n0.456676 0.573638 0.181782 Be\n0.043324 0.573638 0.681782 Be\n0.543324 0.426362 0.818218 Be\n0.084640 0.219594 0.821194 F\n0.584640 0.780406 0.678806 F\n0.915360 0.780406 0.178806 F\n0.415360 0.219594 0.321194 F\n0.376192 0.406656 0.906333 F\n0.876192 0.593344 0.593667 F\n0.623808 0.593344 0.093667 F\n0.123808 0.406656 0.406333 F\n0.180289 0.761261 0.530104 F\n0.680289 0.238739 0.969896 F\n0.819711 0.238739 0.469896 F\n0.319711 0.761261 0.030104 F\n0.036520 0.709552 0.797478 F\n0.536520 0.290448 0.702522 F\n0.963480 0.290448 0.202522 F\n0.463480 0.709552 0.297478 F\n",
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{
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"structure_string": "K6 Au2 Se4\n1.0\n6.659627 -4.529082 0.000000\n6.659627 4.529082 0.000000\n3.579487 0.000000 7.214602\nK Au Se\n6 2 4\ndirect\n0.540955 0.959045 0.250000 K\n0.959045 0.250000 0.540955 K\n0.250000 0.540955 0.959045 K\n0.459045 0.040955 0.750000 K\n0.040955 0.750000 0.459045 K\n0.750000 0.459045 0.040955 K\n0.500000 0.500000 0.500000 Au\n0.000000 0.000000 0.000000 Au\n0.633945 0.633945 0.633945 Se\n0.866055 0.866055 0.866055 Se\n0.133945 0.133945 0.133945 Se\n0.366055 0.366055 0.366055 Se\n",
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{
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"created_at": "2022-09-04T14:43:14.128800Z",
"structure_string": "Mg2 Pd6\n1.0\n-1.988653 1.988653 7.948715\n1.988653 -1.988653 7.948715\n1.988653 1.988653 -7.948715\nMg Pd\n2 6\ndirect\n0.123688 0.123688 0.000000 Mg\n0.876312 0.876312 0.000000 Mg\n0.000000 0.500000 0.500000 Pd\n0.500000 0.000000 0.500000 Pd\n0.250000 0.750000 0.500000 Pd\n0.750000 0.250000 0.500000 Pd\n0.374429 0.374429 0.000000 Pd\n0.625571 0.625571 0.000000 Pd\n",
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{
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"structure_string": "Al2 Bi6 O18\n1.0\n2.646083 5.154373 0.000000\n-2.646083 5.154373 0.000000\n0.000000 1.026315 13.244863\nAl Bi O\n2 6 18\ndirect\n0.717803 0.705534 0.429697 Al\n0.705534 0.717803 0.929697 Al\n0.638764 0.619194 0.665854 Bi\n0.307947 0.303320 0.314223 Bi\n0.965673 0.993899 0.995932 Bi\n0.303320 0.307947 0.814223 Bi\n0.993899 0.965673 0.495932 Bi\n0.619194 0.638764 0.165854 Bi\n0.641353 0.278243 0.732818 O\n0.325306 0.942080 0.402587 O\n0.895587 0.665846 0.054800 O\n0.505340 0.846560 0.806859 O\n0.116323 0.543226 0.448492 O\n0.831039 0.201432 0.132294 O\n0.020373 0.728964 0.869672 O\n0.727918 0.419444 0.513844 O\n0.385858 0.080472 0.184054 O\n0.942080 0.325306 0.902587 O\n0.665846 0.895587 0.554800 O\n0.278243 0.641353 0.232818 O\n0.080472 0.385858 0.684054 O\n0.728964 0.020373 0.369672 O\n0.419444 0.727918 0.013844 O\n0.201432 0.831039 0.632294 O\n0.846560 0.505340 0.306859 O\n0.543226 0.116323 0.948492 O\n",
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"formula_full": "Al2 Bi6 O18",
"formula_reduced": "Al(BiO3)3",
"formula_anonymous": "AB3C9",
"energy": -160.94865811000005,
"energy_per_atom": -6.190333004230771,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -148.58265811,
"band_gap": 0.2090999999999998,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 9e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:04.121000Z",
"spacegroup": 9
},
{
"id": "mp-753288",
"created_at": "2022-09-04T14:43:15.652816Z",
"structure_string": "Li3 V1 F8\n1.0\n4.671857 3.518403 0.000000\n-4.671857 3.518403 0.000000\n0.000000 2.863864 4.810859\nLi V F\n3 1 8\ndirect\n0.000000 0.500000 0.500000 Li\n0.500000 0.000000 0.500000 Li\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 V\n0.163308 0.163308 0.615766 F\n0.193898 0.806102 0.000000 F\n0.806102 0.193898 0.000000 F\n0.836692 0.836692 0.384234 F\n0.254142 0.254142 0.001034 F\n0.302527 0.697473 0.500000 F\n0.697473 0.302527 0.500000 F\n0.745858 0.745858 0.998966 F\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Li",
"V",
"F"
],
"chemical_system": "F-Li-V",
"density": 2.3492419278032926,
"density_atomic": 0.07587409054644224,
"volume": 158.15675566687477,
"volume_molar": 7.937018706423731,
"formula_full": "Li3 V1 F8",
"formula_reduced": "Li3VF8",
"formula_anonymous": "AB3C8",
"energy": -65.43526227,
"energy_per_atom": -5.452938522499999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -60.03926227000001,
"band_gap": 3.8164,
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"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:14.609000Z",
"spacegroup": 12
}
]
}