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{
"id": "mp-801578",
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"structure_string": "Li4 V1 Fe3 O8\n1.0\n5.966167 0.000000 0.000000\n-2.971532 5.174534 0.000000\n-0.022554 -3.435560 4.910761\nLi V Fe O\n4 1 3 8\ndirect\n0.000644 0.507916 0.497820 Li\n0.501175 0.001094 0.499403 Li\n0.000631 0.005781 0.501234 Li\n0.500882 0.501978 0.499428 Li\n0.000629 0.001427 0.999499 V\n0.001113 0.501723 0.999257 Fe\n0.499751 0.500088 0.000155 Fe\n0.502057 0.002036 0.998496 Fe\n0.783786 0.529243 0.228973 O\n0.291243 0.032733 0.225123 O\n0.283656 0.527243 0.230125 O\n0.782218 0.025601 0.230033 O\n0.710774 0.969494 0.773419 O\n0.218736 0.474190 0.769409 O\n0.218855 0.976932 0.768984 O\n0.717970 0.475849 0.768587 O\n",
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{
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"structure_string": "Al2 Cu2 Se4\n1.0\n-2.821338 2.821338 5.571397\n2.821338 -2.821338 5.571397\n2.821338 2.821338 -5.571397\nAl Cu Se\n2 2 4\ndirect\n0.500000 0.500000 0.000000 Al\n0.250000 0.750000 0.500000 Al\n0.000000 0.000000 0.000000 Cu\n0.750000 0.250000 0.500000 Cu\n0.126837 0.125000 0.501837 Se\n0.875000 0.376837 0.001837 Se\n0.375000 0.873163 0.998163 Se\n0.623163 0.625000 0.498163 Se\n",
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"updated_at": "2021-11-28T01:37:42.191000Z",
"spacegroup": 122
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{
"id": "mp-801613",
"created_at": "2022-09-04T14:40:20.349419Z",
"structure_string": "Li8 V4 O12 F4\n1.0\n7.146062 0.000000 0.000000\n-2.367132 6.746477 0.000000\n-2.247738 -3.390643 5.881576\nLi V O F\n8 4 12 4\ndirect\n0.997597 0.989532 0.255137 Li\n0.037059 0.766530 0.482527 Li\n0.760835 0.049614 0.476884 Li\n0.531517 0.023131 0.731207 Li\n0.054912 0.587078 0.710190 Li\n0.244690 0.485061 0.510601 Li\n0.450853 0.717376 0.008696 Li\n0.754268 0.506426 0.990524 Li\n0.953556 0.233517 0.019484 V\n0.446132 0.458217 0.274427 V\n0.217858 0.226292 0.755071 V\n0.319326 0.064649 0.970943 V\n0.476463 0.229724 0.999914 O\n0.529029 0.000753 0.237485 O\n0.282002 0.284247 0.245926 O\n0.470207 0.680505 0.540852 O\n0.780296 0.781676 0.219197 O\n0.059234 0.281853 0.474007 O\n0.453114 0.440237 0.780861 O\n0.221223 0.677920 0.784567 O\n0.764712 0.988153 0.008536 O\n0.719002 0.239810 0.764281 O\n0.989233 0.000489 0.770005 O\n0.018587 0.799795 0.984206 O\n0.224427 0.460436 0.010139 F\n0.028672 0.545818 0.216348 F\n0.286579 0.041608 0.467988 F\n0.721357 0.482961 0.524619 F\n",
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"formula_full": "Li8 V4 O12 F4",
"formula_reduced": "Li2VO3F",
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"spacegroup": 1
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{
"id": "mp-801614",
"created_at": "2022-09-04T14:42:21.138761Z",
"structure_string": "Li6 Co6 O2 F14\n1.0\n6.069769 0.000000 0.000000\n-3.026813 5.261479 0.000000\n-0.012815 -3.502657 9.894191\nLi Co O F\n6 6 2 14\ndirect\n0.004423 0.005960 0.000581 Li\n0.678390 0.743147 0.688350 Li\n0.689659 0.253065 0.188483 Li\n0.869376 0.484554 0.871715 Li\n0.398126 0.512379 0.371717 Li\n0.489794 0.991612 0.500580 Li\n0.685919 0.242021 0.694421 Co\n0.443827 0.763017 0.931741 Co\n0.162804 0.243519 0.693565 Co\n0.172936 0.227943 0.194329 Co\n0.939423 0.758182 0.431704 Co\n0.173576 0.753356 0.193646 Co\n0.798283 0.219928 0.809206 O\n0.850539 0.771200 0.309129 O\n0.029617 0.730809 0.562245 F\n0.037671 0.223803 0.571037 F\n0.801720 0.751554 0.807233 F\n0.065380 0.735602 0.066768 F\n0.325379 0.261329 0.802390 F\n0.561655 0.732072 0.566591 F\n0.829423 0.264262 0.302459 F\n0.548971 0.252000 0.574247 F\n0.523395 0.725670 0.074137 F\n0.080648 0.281370 0.062137 F\n0.328367 0.248446 0.305804 F\n0.331069 0.752371 0.805752 F\n0.561003 0.246178 0.071022 F\n0.324387 0.773377 0.307321 F\n",
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"F"
],
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"density_atomic": 0.08861306060524149,
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"formula_full": "Li6 Co6 O2 F14",
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"updated_at": "2021-11-28T01:35:41.612000Z",
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{
"id": "mp-801636",
"created_at": "2022-09-04T14:40:23.967777Z",
"structure_string": "Li4 Ni2 P4 O14\n1.0\n5.114915 0.000000 0.000000\n-2.469593 6.598813 0.000000\n-0.065715 -3.729386 7.833240\nLi Ni P O\n4 2 4 14\ndirect\n0.065285 0.293214 0.008526 Li\n0.322411 0.111547 0.749055 Li\n0.677589 0.888453 0.250945 Li\n0.934715 0.706786 0.991474 Li\n0.145016 0.483068 0.334140 Ni\n0.854984 0.516932 0.665860 Ni\n0.253143 0.854991 0.395547 P\n0.480469 0.552395 0.140906 P\n0.519531 0.447605 0.859094 P\n0.746857 0.145009 0.604453 P\n0.997873 0.846729 0.433692 O\n0.438478 0.585161 0.551438 O\n0.155010 0.880370 0.258987 O\n0.199427 0.378580 0.852733 O\n0.305404 0.635143 0.988016 O\n0.456526 0.168150 0.314999 O\n0.649150 0.302522 0.846978 O\n0.350850 0.697478 0.153022 O\n0.543474 0.831850 0.685001 O\n0.694596 0.364857 0.011984 O\n0.800573 0.621420 0.147267 O\n0.844990 0.119630 0.741013 O\n0.561522 0.414839 0.448562 O\n0.002127 0.153271 0.566308 O\n",
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"formula_full": "Li4 Ni2 P4 O14",
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{
"id": "mp-801665",
"created_at": "2022-09-04T14:47:27.861224Z",
"structure_string": "V3 O1 F11\n1.0\n7.325900 0.000000 0.000000\n-0.475105 5.971205 0.000000\n-0.872633 -0.782415 5.301470\nV O F\n3 1 11\ndirect\n0.058052 0.028990 0.988161 V\n0.626302 0.370812 0.170339 V\n0.396359 0.633526 0.840354 V\n0.332467 0.159570 0.983286 O\n0.874059 0.036265 0.723876 F\n0.546356 0.253611 0.401043 F\n0.885827 0.222839 0.105140 F\n0.636189 0.458859 0.865680 F\n0.140235 0.453927 0.733381 F\n0.865082 0.558349 0.289801 F\n0.372483 0.522969 0.155397 F\n0.127812 0.796051 0.878194 F\n0.466773 0.713854 0.578841 F\n0.616794 0.824352 0.007222 F\n0.071468 0.958924 0.263386 F\n",
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"spacegroup": 1
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{
"id": "mp-8017",
"created_at": "2022-09-04T14:46:20.484841Z",
"structure_string": "Al2 Cu2 Te4\n1.0\n-3.042325 3.042325 6.046239\n3.042325 -3.042325 6.046239\n3.042325 3.042325 -6.046239\nAl Cu Te\n2 2 4\ndirect\n0.250000 0.750000 0.500000 Al\n0.500000 0.500000 0.000000 Al\n0.750000 0.250000 0.500000 Cu\n0.000000 0.000000 0.000000 Cu\n0.375000 0.366213 0.491213 Te\n0.633787 0.125000 0.008787 Te\n0.116213 0.625000 0.991213 Te\n0.875000 0.883787 0.508787 Te\n",
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{
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"created_at": "2022-09-04T14:39:48.862094Z",
"structure_string": "Li2 Si4 Ni5 O14\n1.0\n7.492458 0.000000 0.000000\n-3.265699 7.219569 0.000000\n-1.425675 -0.749793 5.175723\nLi Si Ni O\n2 4 5 14\ndirect\n0.452974 0.228810 0.103974 Li\n0.547026 0.771190 0.896026 Li\n0.860656 0.498234 0.225485 Si\n0.392234 0.790999 0.212429 Si\n0.607766 0.209001 0.787571 Si\n0.139344 0.501766 0.774515 Si\n0.000000 0.000000 0.000000 Ni\n0.810138 0.077538 0.398622 Ni\n0.703720 0.632720 0.583382 Ni\n0.296280 0.367280 0.416618 Ni\n0.189862 0.922462 0.601378 Ni\n0.573153 0.884811 0.183729 O\n0.958888 0.797543 0.342701 O\n0.276239 0.527106 0.017029 O\n0.732610 0.403221 0.329056 O\n0.267306 0.030668 0.192387 O\n0.434492 0.689335 0.411667 O\n0.017776 0.305718 0.226309 O\n0.982224 0.694282 0.773691 O\n0.565508 0.310665 0.588333 O\n0.732694 0.969332 0.807613 O\n0.267390 0.596779 0.670944 O\n0.723761 0.472894 0.982971 O\n0.041112 0.202457 0.657299 O\n0.426847 0.115189 0.816271 O\n",
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{
"id": "mp-801720",
"created_at": "2022-09-04T14:39:43.148352Z",
"structure_string": "Li5 Mn3 Co2 O10\n1.0\n5.250629 0.000000 0.000000\n-0.853451 5.169850 0.000000\n-1.938500 -2.732546 6.954980\nLi Mn Co O\n5 3 2 10\ndirect\n0.392394 0.086433 0.411656 Li\n0.829927 0.714787 0.782259 Li\n0.500000 0.500000 0.500000 Li\n0.170073 0.285213 0.217741 Li\n0.607606 0.913567 0.588344 Li\n0.000000 0.500000 0.000000 Mn\n0.903012 0.100468 0.896256 Mn\n0.096988 0.899532 0.103744 Mn\n0.724089 0.337108 0.685013 Co\n0.275911 0.662892 0.314987 Co\n0.362454 0.383399 0.855021 O\n0.412470 0.811665 0.952237 O\n0.044882 0.224735 0.543272 O\n0.781136 0.014820 0.229084 O\n0.129515 0.563371 0.662978 O\n0.870485 0.436629 0.337022 O\n0.218864 0.985180 0.770916 O\n0.955118 0.775265 0.456728 O\n0.587530 0.188335 0.047763 O\n0.637546 0.616601 0.144979 O\n",
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{
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"structure_string": "Li4 V5 O9 F1\n1.0\n3.010874 0.000000 0.000000\n-1.497084 5.004524 0.000000\n-0.000093 -2.593908 12.868950\nLi V O F\n4 5 9 1\ndirect\n0.203796 0.603661 0.398549 Li\n0.401038 0.190668 0.799810 Li\n0.805521 0.403647 0.597041 Li\n0.597659 0.816506 0.194133 Li\n0.105562 0.798225 0.698643 V\n0.312505 0.415773 0.105013 V\n0.676878 0.558320 0.898210 V\n0.507283 0.000452 0.500740 V\n0.906986 0.199188 0.303996 V\n0.146462 0.176394 0.552719 O\n0.056757 0.414971 0.844124 O\n0.466531 0.620805 0.648612 O\n0.267163 0.028488 0.251289 O\n0.548698 0.375380 0.355593 O\n0.742461 0.959230 0.755342 O\n0.688563 0.277281 0.049395 O\n0.947032 0.575224 0.160109 O\n0.868633 0.820364 0.451340 O\n0.330366 0.781224 0.940824 F\n",
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{
"id": "mp-801735",
"created_at": "2022-09-04T14:41:09.746561Z",
"structure_string": "Li6 Mn2 P4 O16\n1.0\n4.745789 0.000000 0.000000\n-2.369094 -4.497143 0.000000\n0.034431 2.326713 -13.591118\nLi Mn P O\n6 2 4 16\ndirect\n0.678593 0.012616 0.660756 Li\n0.654858 0.010538 0.161278 Li\n0.344016 0.993020 0.838740 Li\n0.321185 0.988656 0.340879 Li\n0.019084 0.501129 0.749972 Li\n0.979182 0.501229 0.250436 Li\n0.000805 0.004402 0.499488 Mn\n0.999586 0.000635 0.000269 Mn\n0.652322 0.548064 0.883589 P\n0.661269 0.549891 0.383491 P\n0.338609 0.456949 0.615982 P\n0.346809 0.452939 0.117115 P\n0.776292 0.361696 0.859497 O\n0.303274 0.363627 0.359827 O\n0.430737 0.284847 0.967917 O\n0.787914 0.286460 0.467721 O\n0.472073 0.747984 0.794199 O\n0.324652 0.207615 0.582621 O\n0.863107 0.749101 0.294243 O\n0.045417 0.204213 0.083678 O\n0.954077 0.797777 0.916543 O\n0.136180 0.257409 0.705085 O\n0.675657 0.799320 0.416785 O\n0.526695 0.252702 0.206574 O\n0.212715 0.720931 0.531374 O\n0.569005 0.715940 0.032994 O\n0.696362 0.642052 0.640166 O\n0.222209 0.638653 0.141196 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Mn",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P",
"density": 3.042121126277286,
"density_atomic": 0.09652898184082442,
"volume": 290.06832420724993,
"volume_molar": 6.238686708547767,
"formula_full": "Li6 Mn2 P4 O16",
"formula_reduced": "Li3Mn(PO4)2",
"formula_anonymous": "AB2C3D8",
"energy": -142.19444669,
"energy_per_atom": -5.078373096071429,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -127.86644669,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.7415714,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:22.391000Z",
"spacegroup": 2
},
{
"id": "mp-801740",
"created_at": "2022-09-04T14:43:23.007345Z",
"structure_string": "Li2 V4 O4 F6\n1.0\n3.958955 0.000000 0.000000\n-1.979478 4.988914 0.000000\n0.000000 -0.026745 10.147156\nLi V O F\n2 4 4 6\ndirect\n0.865374 0.262832 0.054083 Li\n0.128205 0.737168 0.945917 Li\n0.861762 0.275759 0.445660 V\n0.809984 0.378210 0.744459 V\n0.188194 0.621790 0.255541 V\n0.137521 0.724241 0.554340 V\n0.957619 0.083840 0.619633 O\n0.305657 0.388114 0.421926 O\n0.693771 0.611886 0.578074 O\n0.041458 0.916160 0.380367 O\n0.950484 0.098288 0.880093 F\n0.307591 0.383722 0.096415 F\n0.737189 0.524678 0.260636 F\n0.262594 0.473200 0.739584 F\n0.691314 0.616278 0.903585 F\n0.048772 0.901712 0.119907 F\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Li",
"V",
"O",
"F"
],
"chemical_system": "F-Li-O-V",
"density": 3.278038129440713,
"density_atomic": 0.07983421561617442,
"volume": 200.4153216325758,
"volume_molar": 7.543307983325278,
"formula_full": "Li2 V4 O4 F6",
"formula_reduced": "LiV2O2F3",
"formula_anonymous": "AB2C2D3",
"energy": -98.76502564,
"energy_per_atom": -6.1728141025,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -86.44502564,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0000744,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:09.810000Z",
"spacegroup": 2
}
]
}