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{
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{
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{
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"structure_string": "Li4 V6 Co2 O16\n1.0\n2.964271 -5.137288 -0.001176\n5.949322 0.012047 0.006903\n-2.966546 -1.711747 9.684969\nLi V Co O\n4 6 2 16\ndirect\n0.319337 0.363076 0.560740 Li\n0.817691 0.363156 0.060608 Li\n0.748464 0.503140 0.750850 Li\n0.248794 0.502393 0.249903 Li\n0.758102 0.000987 0.753050 V\n0.255930 0.003597 0.252866 V\n0.991220 0.002298 0.503233 V\n0.491088 0.001801 0.002842 V\n0.248151 0.003944 0.745804 V\n0.749570 0.000240 0.244326 V\n0.181465 0.637739 0.939757 Co\n0.679120 0.640430 0.440062 Co\n0.112815 0.775434 0.629595 O\n0.611802 0.774769 0.128682 O\n0.388064 0.225072 0.870978 O\n0.887162 0.225037 0.370655 O\n0.672580 0.211269 0.618525 O\n0.171503 0.211652 0.118026 O\n0.879940 0.212408 0.855162 O\n0.380366 0.210768 0.354699 O\n0.130945 0.211962 0.632725 O\n0.630379 0.211355 0.132511 O\n0.369961 0.785127 0.868056 O\n0.870530 0.783756 0.367445 O\n0.621055 0.784863 0.643733 O\n0.120109 0.784437 0.143344 O\n0.832773 0.784656 0.881026 O\n0.331086 0.784626 0.380798 O\n",
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{
"id": "mp-753245",
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"structure_string": "Li2 Mn4 O6 F2\n1.0\n6.013091 0.076871 0.054315\n-2.938784 1.883344 4.928327\n2.938785 -5.274310 -0.132828\nLi Mn O F\n2 4 6 2\ndirect\n0.486916 0.993675 0.506334 Li\n0.913576 0.643961 0.856042 Li\n0.095294 0.361989 0.137962 Mn\n0.013385 0.998455 0.501548 Mn\n0.493014 0.496542 0.513619 Mn\n0.493023 0.986387 0.003456 Mn\n0.232235 0.772572 0.271332 O\n0.305777 0.760112 0.739882 O\n0.242697 0.223883 0.276097 O\n0.232262 0.228699 0.727426 O\n0.695050 0.239150 0.260859 O\n0.759300 0.779779 0.720254 O\n0.768729 0.774762 0.259976 F\n0.768743 0.240034 0.725212 F\n",
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"formula_full": "Li2 Mn4 O6 F2",
"formula_reduced": "LiMn2O3F",
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{
"id": "mp-10392",
"created_at": "2022-09-04T14:42:45.844574Z",
"structure_string": "Sr6 Cd2 Pt2 O12\n1.0\n4.848836 -4.869126 0.000000\n4.848836 4.869126 0.000000\n-0.040665 0.000000 6.871531\nSr Cd Pt O\n6 2 2 12\ndirect\n0.386854 0.113146 0.750000 Sr\n0.113146 0.750000 0.386854 Sr\n0.750000 0.386854 0.113146 Sr\n0.613146 0.886854 0.250000 Sr\n0.250000 0.613146 0.886854 Sr\n0.886854 0.250000 0.613146 Sr\n0.750000 0.750000 0.750000 Cd\n0.250000 0.250000 0.250000 Cd\n0.500000 0.500000 0.500000 Pt\n0.000000 0.000000 0.000000 Pt\n0.948679 0.082568 0.284966 O\n0.284966 0.948679 0.082568 O\n0.082568 0.284966 0.948679 O\n0.551321 0.215034 0.417432 O\n0.417432 0.551321 0.215034 O\n0.215034 0.417432 0.551321 O\n0.051321 0.917432 0.715034 O\n0.715034 0.051321 0.917432 O\n0.917432 0.715034 0.051321 O\n0.448679 0.784966 0.582568 O\n0.784966 0.582568 0.448679 O\n0.582568 0.448679 0.784966 O\n",
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{
"id": "mp-979966",
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"structure_string": "Yb2 Cr2 C3\n1.0\n1.776181 5.096795 0.000000\n-1.776181 5.096795 0.000000\n0.000000 1.487678 5.337779\nYb Cr C\n2 2 3\ndirect\n0.599214 0.599214 0.184979 Yb\n0.400786 0.400786 0.815021 Yb\n0.841751 0.841751 0.402558 Cr\n0.158249 0.158249 0.597442 Cr\n0.000000 0.000000 0.500000 C\n0.310888 0.310888 0.293299 C\n0.689112 0.689112 0.706701 C\n",
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{
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"structure_string": "Mn4 Pb8 W4 O24\n1.0\n5.907138 0.000000 0.000000\n0.000000 8.175563 0.000000\n0.000000 0.000000 11.848307\nMn Pb W O\n4 8 4 24\ndirect\n0.259101 0.120396 0.117679 Mn\n0.740899 0.620396 0.882321 Mn\n0.759101 0.620396 0.382321 Mn\n0.240899 0.120396 0.617679 Mn\n0.792567 0.376899 0.148265 Pb\n0.207433 0.876899 0.851735 Pb\n0.292567 0.876899 0.351735 Pb\n0.707433 0.376899 0.648265 Pb\n0.796516 0.865410 0.145028 Pb\n0.203484 0.365410 0.854972 Pb\n0.296516 0.365410 0.354972 Pb\n0.703484 0.865410 0.645028 Pb\n0.251060 0.618092 0.118316 W\n0.748940 0.118092 0.881684 W\n0.751060 0.118092 0.381684 W\n0.248940 0.618092 0.618316 W\n0.966077 0.624053 0.230496 O\n0.033923 0.124053 0.769504 O\n0.466077 0.124053 0.269504 O\n0.533923 0.624053 0.730496 O\n0.445289 0.612458 0.253695 O\n0.554711 0.112458 0.746305 O\n0.945289 0.112458 0.246305 O\n0.054711 0.612458 0.753695 O\n0.491585 0.612720 0.017371 O\n0.508415 0.112720 0.982629 O\n0.991585 0.112720 0.482629 O\n0.008415 0.612720 0.517371 O\n0.230737 0.856550 0.138847 O\n0.769263 0.356550 0.861153 O\n0.730737 0.356550 0.361153 O\n0.269263 0.856550 0.638847 O\n0.210692 0.381408 0.139101 O\n0.789308 0.881408 0.860899 O\n0.710692 0.881408 0.360899 O\n0.289308 0.381408 0.639101 O\n0.021761 0.622514 0.003082 O\n0.978239 0.122514 0.996918 O\n0.521761 0.122514 0.496918 O\n0.478239 0.622514 0.503082 O\n",
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{
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"structure_string": "Lu6 H18\n1.0\n3.057289 -5.295379 0.000000\n3.057289 5.295379 0.000000\n0.000000 0.000000 6.389372\nLu H\n6 18\ndirect\n0.663277 0.000000 0.750000 Lu\n0.336723 0.336723 0.750000 Lu\n0.000000 0.663277 0.750000 Lu\n0.663277 0.663277 0.250000 Lu\n0.000000 0.336723 0.250000 Lu\n0.336723 0.000000 0.250000 Lu\n0.320540 0.972140 0.908138 H\n0.651599 0.679460 0.908138 H\n0.027860 0.348401 0.908138 H\n0.320540 0.348401 0.408138 H\n0.027860 0.679460 0.408138 H\n0.651599 0.972140 0.408138 H\n0.679460 0.027860 0.091862 H\n0.348401 0.320540 0.091862 H\n0.972140 0.651599 0.091862 H\n0.679460 0.651599 0.591862 H\n0.972140 0.320540 0.591862 H\n0.348401 0.027860 0.591862 H\n0.000000 0.000000 0.750000 H\n0.000000 0.000000 0.250000 H\n0.666667 0.333333 0.819907 H\n0.666667 0.333333 0.319907 H\n0.333333 0.666667 0.180093 H\n0.333333 0.666667 0.680093 H\n",
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{
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"structure_string": "Na4 Fe2 Si2 C2 O14\n1.0\n6.511248 0.000000 0.000000\n0.000000 5.293476 0.000000\n0.000000 0.111612 9.210346\nNa Fe Si C O\n4 2 2 2 14\ndirect\n0.506108 0.764384 0.762787 Na\n0.993892 0.764384 0.762787 Na\n0.493892 0.235616 0.237213 Na\n0.006108 0.235616 0.237213 Na\n0.250000 0.208747 0.639195 Fe\n0.750000 0.791253 0.360805 Fe\n0.750000 0.293346 0.568990 Si\n0.250000 0.706654 0.431010 Si\n0.250000 0.274777 0.922870 C\n0.750000 0.725223 0.077130 C\n0.750000 0.714506 0.940379 O\n0.250000 0.058601 0.855781 O\n0.250000 0.472216 0.838135 O\n0.951692 0.220426 0.667836 O\n0.548308 0.220426 0.667836 O\n0.250000 0.853118 0.586154 O\n0.750000 0.603590 0.538438 O\n0.250000 0.396410 0.461562 O\n0.750000 0.146882 0.413846 O\n0.451692 0.779574 0.332164 O\n0.048308 0.779574 0.332164 O\n0.750000 0.527784 0.161865 O\n0.750000 0.941399 0.144219 O\n0.250000 0.285494 0.059621 O\n",
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{
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"structure_string": "Li10 V6 P16 O58\n1.0\n9.720928 0.000000 0.000000\n4.820812 8.483417 0.000000\n0.074124 0.082403 14.092567\nLi V P O\n10 6 16 58\ndirect\n0.234395 0.091076 0.555399 Li\n0.098068 0.661294 0.557890 Li\n0.237851 0.665153 0.061791 Li\n0.665519 0.101607 0.062825 Li\n0.668031 0.230619 0.558406 Li\n0.329008 0.907541 0.942604 Li\n0.900917 0.332284 0.436833 Li\n0.904364 0.771138 0.943326 Li\n0.982450 0.078707 0.012342 Li\n0.025575 0.951082 0.494025 Li\n0.436703 0.564586 0.252539 V\n0.566735 0.433624 0.751777 V\n0.434891 0.001469 0.745045 V\n0.565873 0.998281 0.252072 V\n0.002713 0.431912 0.245272 V\n0.999038 0.564215 0.753083 V\n0.085724 0.220642 0.839027 P\n0.221199 0.086700 0.341746 P\n0.087526 0.686578 0.341142 P\n0.335724 0.335394 0.130806 P\n0.333159 0.336336 0.631065 P\n0.229502 0.684751 0.844824 P\n0.305347 0.776960 0.659603 P\n0.686216 0.086342 0.843359 P\n0.310141 0.913405 0.158119 P\n0.686238 0.224651 0.343583 P\n0.778470 0.307426 0.160811 P\n0.671609 0.662118 0.368314 P\n0.660534 0.671961 0.867600 P\n0.913379 0.313982 0.656047 P\n0.782032 0.914070 0.660594 P\n0.912597 0.775387 0.158772 P\n0.995368 0.230891 0.565744 O\n0.077415 0.255597 0.335966 O\n0.221071 0.987434 0.068195 O\n0.259740 0.083475 0.834930 O\n0.080805 0.381942 0.828342 O\n0.192820 0.327556 0.176986 O\n0.081092 0.534348 0.330169 O\n0.002621 0.773598 0.070352 O\n0.082298 0.663604 0.842887 O\n0.321373 0.189952 0.667967 O\n0.376643 0.089372 0.328467 O\n0.188960 0.488116 0.672057 O\n0.331407 0.350973 0.025358 O\n0.341548 0.338516 0.525206 O\n0.327939 0.488961 0.174887 O\n0.530065 0.088308 0.828198 O\n0.490545 0.188215 0.167616 O\n0.260791 0.655420 0.331526 O\n0.209584 0.801066 0.758711 O\n0.196465 0.790554 0.580817 O\n0.239021 0.760924 0.935126 O\n0.381629 0.525104 0.825471 O\n0.489029 0.323610 0.675316 O\n0.343075 0.739375 0.162234 O\n0.528688 0.381212 0.327854 O\n0.657083 0.084598 0.336945 O\n0.202229 0.996412 0.250176 O\n0.208303 0.010390 0.431851 O\n0.798539 0.004395 0.579440 O\n0.338921 0.916531 0.656542 O\n0.459088 0.616396 0.669313 O\n0.661261 0.256257 0.832990 O\n0.523718 0.660915 0.318280 O\n0.615922 0.458698 0.169073 O\n0.791954 0.201748 0.080583 O\n0.767439 0.226084 0.434242 O\n0.801953 0.207859 0.258055 O\n0.742483 0.337399 0.660205 O\n0.509548 0.815032 0.824936 O\n0.464661 0.918712 0.169711 O\n0.664366 0.523100 0.818148 O\n0.653950 0.669256 0.972977 O\n0.661582 0.657343 0.473252 O\n0.816410 0.508046 0.329502 O\n0.620317 0.919978 0.669022 O\n0.672685 0.807283 0.323011 O\n0.914049 0.344605 0.160501 O\n0.007388 0.198804 0.743054 O\n0.001169 0.206223 0.922251 O\n0.908443 0.470712 0.672526 O\n0.810285 0.677945 0.830771 O\n0.906945 0.622228 0.172181 O\n0.745348 0.921023 0.158524 O\n0.768833 0.009353 0.935032 O\n0.804604 0.986734 0.758709 O\n0.918687 0.740443 0.662077 O\n0.018894 0.772872 0.431908 O\n0.998025 0.798536 0.250982 O\n",
"nsites": 90,
"nelements": 4,
"elements": [
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"V",
"P",
"O"
],
"chemical_system": "Li-O-P-V",
"density": 2.5698992473142397,
"density_atomic": 0.07744151839324216,
"volume": 1162.1672956228315,
"volume_molar": 7.776372267676915,
"formula_full": "Li10 V6 P16 O58",
"formula_reduced": "Li5V3P8O29",
"formula_anonymous": "A3B5C8D29",
"energy": -682.74807768,
"energy_per_atom": -7.586089752,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -632.70207768,
"band_gap": 0.4177999999999999,
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"is_magnetic": true,
"total_magnetization": 3.9993104,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:58.034000Z",
"spacegroup": 1
},
{
"id": "mp-760217",
"created_at": "2022-09-04T14:42:45.871566Z",
"structure_string": "Na3 Ti12 O24\n1.0\n6.068167 0.000000 0.000000\n-0.570570 7.107435 0.000000\n-0.219190 -2.015757 10.155704\nNa Ti O\n3 12 24\ndirect\n0.019964 0.426616 0.064226 Na\n0.740718 0.573370 0.694446 Na\n0.468924 0.571322 0.424465 Na\n0.000378 0.980458 0.992495 Ti\n0.253733 0.001694 0.247695 Ti\n0.742349 0.021163 0.757846 Ti\n0.500142 0.013254 0.506230 Ti\n0.264528 0.307095 0.789290 Ti\n0.024359 0.297863 0.538225 Ti\n0.779422 0.297262 0.295501 Ti\n0.522234 0.300126 0.048431 Ti\n0.482829 0.693852 0.960702 Ti\n0.224955 0.704412 0.708594 Ti\n0.725509 0.704067 0.205087 Ti\n0.982220 0.701420 0.450749 Ti\n0.021436 0.144769 0.856098 O\n0.521533 0.138994 0.348452 O\n0.772887 0.142897 0.599003 O\n0.266752 0.139698 0.098394 O\n0.291828 0.187467 0.602417 O\n0.539353 0.185276 0.851123 O\n0.039358 0.183530 0.351313 O\n0.780998 0.182532 0.101617 O\n0.313657 0.452033 0.974166 O\n0.043294 0.449307 0.730480 O\n0.547607 0.452960 0.223554 O\n0.788155 0.454081 0.477236 O\n0.438133 0.547789 0.774350 O\n0.188151 0.544358 0.528501 O\n0.956864 0.545126 0.274031 O\n0.709895 0.549175 0.022120 O\n0.209461 0.812276 0.898866 O\n0.970236 0.816476 0.646838 O\n0.719859 0.815101 0.397015 O\n0.462822 0.813819 0.147216 O\n0.482223 0.853528 0.646726 O\n0.728502 0.852384 0.894083 O\n0.236354 0.858107 0.402054 O\n0.980557 0.859941 0.152242 O\n",
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],
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"density": 3.894850864736871,
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"volume": 438.00639899548014,
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"formula_full": "Na3 Ti12 O24",
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"updated_at": "2021-11-28T01:35:48.478000Z",
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}
]
}