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{
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{
"id": "mp-10392",
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"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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"spacegroup": 167
},
{
"id": "mp-979966",
"created_at": "2022-09-04T14:42:52.298012Z",
"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",
"nsites": 7,
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],
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"formula_full": "Yb2 Cr2 C3",
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"updated_at": "2021-11-28T01:35:54.385000Z",
"spacegroup": 12
},
{
"id": "mp-1195092",
"created_at": "2022-09-04T14:42:45.848910Z",
"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",
"nsites": 40,
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"elements": [
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"Pb",
"W",
"O"
],
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"density_atomic": 0.06990510726243719,
"volume": 572.2042575491992,
"volume_molar": 8.614736456081426,
"formula_full": "Mn4 Pb8 W4 O24",
"formula_reduced": "MnPb2WO6",
"formula_anonymous": "ABC2D6",
"energy": -313.94284424,
"energy_per_atom": -7.848571106,
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"updated_at": "2021-11-28T01:35:57.338000Z",
"spacegroup": 33
},
{
"id": "mp-1191245",
"created_at": "2022-09-04T14:42:45.850328Z",
"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",
"nsites": 24,
"nelements": 2,
"elements": [
"Lu",
"H"
],
"chemical_system": "H-Lu",
"density": 8.571883091866871,
"density_atomic": 0.11600842464869918,
"volume": 206.88152668806296,
"volume_molar": 5.191123643163381,
"formula_full": "Lu6 H18",
"formula_reduced": "LuH3",
"formula_anonymous": "AB3",
"energy": -105.64064919999998,
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"total_magnetization": 2.57e-05,
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"updated_at": "2021-11-28T01:35:52.338000Z",
"spacegroup": 165
},
{
"id": "mp-772135",
"created_at": "2022-09-04T14:42:45.852622Z",
"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",
"nsites": 24,
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"elements": [
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"Fe",
"Si",
"C",
"O"
],
"chemical_system": "C-Fe-Na-O-Si",
"density": 2.6563723519358655,
"density_atomic": 0.07560144751773956,
"volume": 317.45423914493836,
"volume_molar": 7.965642137456337,
"formula_full": "Na4 Fe2 Si2 C2 O14",
"formula_reduced": "Na2FeSiCO7",
"formula_anonymous": "ABCD2E7",
"energy": -172.79697289,
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"spacegroup": 11
},
{
"id": "mp-773232",
"created_at": "2022-09-04T14:42:45.865844Z",
"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,
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"V",
"P",
"O"
],
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"density": 2.5698992473142397,
"density_atomic": 0.07744151839324216,
"volume": 1162.1672956228315,
"volume_molar": 7.776372267676915,
"formula_full": "Li10 V6 P16 O58",
"formula_reduced": "Li5V3P8O29",
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"energy": -682.74807768,
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"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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"formula_full": "Na3 Ti12 O24",
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},
{
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{
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"structure_string": "Th1 Mg16 Al12\n1.0\n5.305920 -7.595549 0.000000\n5.305920 7.595549 0.000000\n-5.567285 0.000000 7.406111\nTh Mg Al\n1 16 12\ndirect\n0.372642 0.372642 0.372642 Th\n0.653326 0.995919 0.995919 Mg\n0.718472 0.316344 0.316344 Mg\n0.278619 0.614026 0.614026 Mg\n0.994582 0.994582 0.994582 Mg\n0.001621 0.689109 0.393113 Mg\n0.393113 0.001621 0.689109 Mg\n0.614026 0.614026 0.278619 Mg\n0.995919 0.995919 0.653326 Mg\n0.689109 0.393113 0.001621 Mg\n0.316344 0.718472 0.316344 Mg\n0.316344 0.316344 0.718472 Mg\n0.689109 0.001621 0.393113 Mg\n0.995919 0.653326 0.995919 Mg\n0.614026 0.278619 0.614026 Mg\n0.393113 0.689109 0.001621 Mg\n0.001621 0.393113 0.689109 Mg\n0.172284 0.810696 0.810696 Al\n0.811285 0.628225 0.628225 Al\n0.999839 0.364776 0.185715 Al\n0.628225 0.811285 0.628225 Al\n0.364776 0.185715 0.999839 Al\n0.810696 0.172284 0.810696 Al\n0.185715 0.364776 0.999839 Al\n0.185715 0.999839 0.364776 Al\n0.810696 0.810696 0.172284 Al\n0.364776 0.999839 0.185715 Al\n0.628225 0.628225 0.811285 Al\n0.999839 0.185715 0.364776 Al\n",
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{
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"structure_string": "Cd14 I28\n1.0\n2.170846 -3.760016 0.000000\n2.170846 3.760016 0.000000\n0.000000 0.000000 103.158359\nCd I\n14 28\ndirect\n0.000000 0.000000 0.517847 Cd\n0.666667 0.333333 0.303576 Cd\n0.666667 0.333333 0.946444 Cd\n0.666667 0.333333 0.160713 Cd\n0.000000 0.000000 0.232148 Cd\n0.000000 0.000000 0.660710 Cd\n0.666667 0.333333 0.732146 Cd\n0.666667 0.333333 0.017851 Cd\n0.666667 0.333333 0.803575 Cd\n0.666667 0.333333 0.589284 Cd\n0.666667 0.333333 0.446441 Cd\n0.000000 0.000000 0.089286 Cd\n0.000000 0.000000 0.374997 Cd\n0.000000 0.000000 0.874996 Cd\n0.666667 0.333333 0.072538 I\n0.000000 0.000000 0.929685 I\n0.333333 0.666667 0.534593 I\n0.333333 0.666667 0.177461 I\n0.333333 0.666667 0.106045 I\n0.333333 0.666667 0.463178 I\n0.000000 0.000000 0.715386 I\n0.000000 0.000000 0.286808 I\n0.666667 0.333333 0.643952 I\n0.000000 0.000000 0.786808 I\n0.333333 0.666667 0.320325 I\n0.333333 0.666667 0.606044 I\n0.000000 0.000000 0.143956 I\n0.333333 0.666667 0.820322 I\n0.333333 0.666667 0.963180 I\n0.000000 0.000000 0.001125 I\n0.666667 0.333333 0.858258 I\n0.333333 0.666667 0.677457 I\n0.666667 0.333333 0.215402 I\n0.333333 0.666667 0.034604 I\n0.333333 0.666667 0.891738 I\n0.333333 0.666667 0.248904 I\n0.666667 0.333333 0.358258 I\n0.333333 0.666667 0.391738 I\n0.666667 0.333333 0.501094 I\n0.000000 0.000000 0.572546 I\n0.000000 0.000000 0.429682 I\n0.333333 0.666667 0.748898 I\n",
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{
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"created_at": "2022-09-04T14:42:45.879444Z",
"structure_string": "Li4 Mn2 Co2 O8\n1.0\n4.981405 -0.005135 1.006901\n1.271323 4.992913 2.735433\n0.148333 0.066122 6.049726\nLi Mn Co O\n4 2 2 8\ndirect\n0.508186 0.247714 0.249704 Li\n0.997077 0.000312 0.502893 Li\n0.002570 0.499616 0.997542 Li\n0.491393 0.752777 0.749977 Li\n0.498958 0.751497 0.248321 Mn\n0.997655 0.496172 0.502592 Mn\n0.002162 0.004511 0.995230 Co\n0.500613 0.247167 0.753930 Co\n0.758384 0.349751 0.888145 O\n0.752144 0.900205 0.877270 O\n0.252471 0.600945 0.625508 O\n0.250861 0.654691 0.116019 O\n0.252841 0.107831 0.112547 O\n0.243386 0.141347 0.620978 O\n0.747744 0.853215 0.376735 O\n0.743554 0.392251 0.382609 O\n",
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{
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"structure_string": "K2 Ho2 W4 O16\n1.0\n5.271529 5.445618 0.000000\n-5.271529 5.445618 0.000000\n0.000000 4.837267 5.697350\nK Ho W O\n2 2 4 16\ndirect\n0.797080 0.202920 0.250000 K\n0.202920 0.797080 0.750000 K\n0.775841 0.224159 0.750000 Ho\n0.224159 0.775841 0.250000 Ho\n0.701157 0.692203 0.778351 W\n0.307797 0.298843 0.721649 W\n0.298843 0.307797 0.221649 W\n0.692203 0.701157 0.278351 W\n0.409212 0.630467 0.033170 O\n0.369533 0.590788 0.466830 O\n0.590788 0.369533 0.966830 O\n0.630467 0.409212 0.533170 O\n0.620533 0.758882 0.555308 O\n0.241118 0.379467 0.944692 O\n0.379467 0.241118 0.444692 O\n0.758882 0.620533 0.055308 O\n0.785366 0.959562 0.686318 O\n0.040438 0.214634 0.813682 O\n0.214634 0.040438 0.313682 O\n0.959562 0.785366 0.186318 O\n0.940231 0.625818 0.621634 O\n0.374182 0.059769 0.878366 O\n0.059769 0.374182 0.378366 O\n0.625818 0.940231 0.121634 O\n",
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]
}