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{
"id": "mp-1200193",
"created_at": "2022-09-04T14:46:17.166444Z",
"structure_string": "Bi4 Mo4 Se4 O26\n1.0\n6.713494 0.000000 0.000000\n0.405666 7.057133 0.000000\n1.569067 0.020191 11.743712\nBi Mo Se O\n4 4 4 26\ndirect\n0.192638 0.874638 0.887849 Bi\n0.807362 0.125362 0.112151 Bi\n0.632639 0.598781 0.648435 Bi\n0.367361 0.401219 0.351565 Bi\n0.749637 0.113662 0.811647 Mo\n0.250363 0.886338 0.188353 Mo\n0.122671 0.360323 0.699650 Mo\n0.877329 0.639677 0.300350 Mo\n0.180327 0.788057 0.566139 Se\n0.819673 0.211943 0.433861 Se\n0.237712 0.416664 0.060171 Se\n0.762288 0.583336 0.939829 Se\n0.373107 0.653227 0.490892 O\n0.626893 0.346773 0.509108 O\n0.021130 0.602734 0.621764 O\n0.978870 0.397266 0.378236 O\n0.305370 0.837027 0.678948 O\n0.694630 0.162973 0.321052 O\n0.399690 0.344651 0.155989 O\n0.600310 0.655349 0.844011 O\n0.263283 0.663925 0.049902 O\n0.736717 0.336075 0.950098 O\n0.002803 0.584707 0.860473 O\n0.997197 0.415293 0.139527 O\n0.489546 0.099708 0.850669 O\n0.510454 0.900292 0.149331 O\n0.848664 0.963550 0.935200 O\n0.151336 0.036450 0.064800 O\n0.083869 0.166683 0.806046 O\n0.916131 0.833317 0.193954 O\n0.802749 0.948499 0.700007 O\n0.197251 0.051501 0.299993 O\n0.186037 0.237282 0.572065 O\n0.813963 0.762718 0.427935 O\n0.804913 0.340637 0.716294 O\n0.195087 0.659363 0.283706 O\n0.358289 0.447904 0.723765 O\n0.641711 0.552096 0.276235 O\n",
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},
{
"id": "mp-781803",
"created_at": "2022-09-04T14:46:17.176802Z",
"structure_string": "Li6 Ti4 P6 O24\n1.0\n8.460793 0.000000 0.000000\n4.223620 7.337415 0.000000\n4.229531 2.412066 7.719462\nLi Ti P O\n6 4 6 24\ndirect\n0.242641 0.574341 0.350258 Li\n0.432382 0.161601 0.650213 Li\n0.077472 0.731333 0.866063 Li\n0.928101 0.267960 0.135448 Li\n0.669643 0.922367 0.138298 Li\n0.730146 0.333109 0.860726 Li\n0.142223 0.138404 0.563106 Ti\n0.343201 0.346058 0.958659 Ti\n0.641772 0.657942 0.040542 Ti\n0.848109 0.853655 0.435896 Ti\n0.044284 0.457495 0.748899 P\n0.544894 0.251710 0.249092 P\n0.250727 0.959193 0.249950 P\n0.748391 0.043288 0.750973 P\n0.459823 0.745977 0.751986 P\n0.956900 0.539542 0.248431 P\n0.201452 0.156790 0.109604 O\n0.150832 0.533577 0.098496 O\n0.016415 0.607972 0.575911 O\n0.148578 0.256870 0.722813 O\n0.127394 0.854889 0.278101 O\n0.539271 0.206389 0.103556 O\n0.392559 0.205862 0.423902 O\n0.165622 0.496469 0.804850 O\n0.502962 0.467427 0.199378 O\n0.202081 0.994801 0.420514 O\n0.749325 0.129874 0.265219 O\n0.465945 0.837050 0.194256 O\n0.532212 0.170605 0.803817 O\n0.256174 0.868490 0.733251 O\n0.791592 0.009552 0.583553 O\n0.495064 0.530769 0.807955 O\n0.829025 0.508971 0.190951 O\n0.611249 0.802038 0.579474 O\n0.479471 0.788252 0.891052 O\n0.870830 0.143305 0.733118 O\n0.856302 0.744334 0.267795 O\n0.996745 0.389535 0.416142 O\n0.849321 0.457380 0.897137 O\n0.791871 0.850824 0.900614 O\n",
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"density_atomic": 0.08346776883785967,
"volume": 479.22689868111854,
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"formula_full": "Li6 Ti4 P6 O24",
"formula_reduced": "Li3Ti2(PO4)3",
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"energy": -309.15301957,
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"spacegroup": 1
},
{
"id": "mp-557903",
"created_at": "2022-09-04T14:46:17.210805Z",
"structure_string": "Lu4 Ru4 O14\n1.0\n0.000000 5.045012 5.045012\n5.045012 0.000000 5.045012\n5.045012 5.045012 0.000000\nLu Ru O\n4 4 14\ndirect\n0.125000 0.125000 0.625000 Lu\n0.125000 0.125000 0.125000 Lu\n0.625000 0.125000 0.125000 Lu\n0.125000 0.625000 0.125000 Lu\n0.625000 0.625000 0.625000 Ru\n0.125000 0.625000 0.625000 Ru\n0.625000 0.625000 0.125000 Ru\n0.625000 0.125000 0.625000 Ru\n0.286330 0.713670 0.286330 O\n0.286330 0.286330 0.713670 O\n0.536330 0.963670 0.963670 O\n0.536330 0.963670 0.536330 O\n0.536330 0.536330 0.963670 O\n0.286330 0.713670 0.713670 O\n0.963670 0.536330 0.963670 O\n0.713670 0.286330 0.286330 O\n0.713670 0.286330 0.713670 O\n0.713670 0.713670 0.286330 O\n0.250000 0.250000 0.250000 O\n0.963670 0.963670 0.536330 O\n0.963670 0.536330 0.536330 O\n0.000000 0.000000 0.000000 O\n",
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"elements": [
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"volume": 256.81276480015885,
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"formula_full": "Lu4 Ru4 O14",
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"updated_at": "2021-11-28T01:37:25.623000Z",
"spacegroup": 227
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{
"id": "mp-1181623",
"created_at": "2022-09-04T14:46:17.078529Z",
"structure_string": "Cu4 Te4 N4 O16\n1.0\n3.710109 7.428646 0.000000\n-3.710109 7.428646 0.000000\n0.000000 0.331862 10.367057\nCu Te N O\n4 4 4 16\ndirect\n0.224443 0.354502 0.505631 Cu\n0.645498 0.775557 0.994369 Cu\n0.775557 0.645498 0.494369 Cu\n0.354502 0.224443 0.005631 Cu\n0.055534 0.401644 0.785930 Te\n0.598356 0.944466 0.714070 Te\n0.944466 0.598356 0.214070 Te\n0.401644 0.055534 0.285930 Te\n0.182471 0.770844 0.340232 N\n0.229156 0.817529 0.159768 N\n0.817529 0.229156 0.659768 N\n0.770844 0.182471 0.840232 N\n0.005317 0.541881 0.619675 O\n0.458119 0.994683 0.880325 O\n0.994683 0.458119 0.380325 O\n0.541881 0.005317 0.119675 O\n0.452101 0.201996 0.392722 O\n0.798004 0.547899 0.107278 O\n0.547899 0.798004 0.607278 O\n0.201996 0.452101 0.892722 O\n0.325260 0.207822 0.667624 O\n0.792178 0.674740 0.832376 O\n0.674740 0.792178 0.332376 O\n0.207822 0.325260 0.167624 O\n0.334238 0.665762 0.250000 O\n0.665762 0.334238 0.750000 O\n0.923199 0.076801 0.750000 O\n0.076801 0.923199 0.250000 O\n",
"nsites": 28,
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"elements": [
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"N",
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],
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"density_atomic": 0.04899775897580608,
"volume": 571.4547070168195,
"volume_molar": 12.290645298642312,
"formula_full": "Cu4 Te4 N4 O16",
"formula_reduced": "CuTeNO4",
"formula_anonymous": "ABCD4",
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{
"id": "mp-30590",
"created_at": "2022-09-04T14:46:17.078844Z",
"structure_string": "La4 Cu24\n1.0\n10.217302 0.000000 0.000000\n0.000000 5.107465 0.000000\n0.000000 0.291471 8.158635\nLa Cu\n4 24\ndirect\n0.563463 0.261804 0.737908 La\n0.063463 0.738196 0.762092 La\n0.436537 0.738196 0.262092 La\n0.936537 0.261804 0.237908 La\n0.811734 0.006924 0.560439 Cu\n0.311734 0.993076 0.939561 Cu\n0.188266 0.993076 0.439561 Cu\n0.688266 0.006924 0.060439 Cu\n0.807252 0.498113 0.566317 Cu\n0.307252 0.501887 0.933683 Cu\n0.192748 0.501887 0.433683 Cu\n0.692748 0.498113 0.066317 Cu\n0.858759 0.239521 0.849828 Cu\n0.358759 0.760479 0.650172 Cu\n0.141241 0.760479 0.150172 Cu\n0.641241 0.239521 0.349828 Cu\n0.245253 0.249618 0.183152 Cu\n0.745253 0.750382 0.316848 Cu\n0.754747 0.750382 0.816848 Cu\n0.254747 0.249618 0.683152 Cu\n0.401216 0.220177 0.438343 Cu\n0.901216 0.779823 0.061657 Cu\n0.598784 0.779823 0.561657 Cu\n0.098784 0.220177 0.938343 Cu\n0.484376 0.250608 0.098236 Cu\n0.984376 0.749392 0.401764 Cu\n0.515624 0.749392 0.901764 Cu\n0.015624 0.250608 0.598236 Cu\n",
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"volume": 425.75438899357823,
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{
"id": "mp-1274449",
"created_at": "2022-09-04T14:46:17.080602Z",
"structure_string": "Sr2 La2 Co2 O8\n1.0\n-3.859969 -3.851959 0.000293\n-1.929688 1.925199 6.390505\n-3.860099 3.852113 -0.000722\nSr La Co O\n2 2 2 8\ndirect\n0.999998 0.284735 0.357622 Sr\n0.499996 0.284682 0.857668 Sr\n0.499988 0.714122 0.142953 La\n0.000013 0.714436 0.642781 La\n0.499996 0.007569 0.496236 Co\n0.999998 0.007229 0.996397 Co\n0.000027 0.666407 0.166788 O\n0.499993 0.666606 0.666661 O\n0.500011 0.347586 0.326220 O\n0.999977 0.347785 0.826091 O\n0.742370 0.989782 0.746752 O\n0.257660 0.989792 0.263451 O\n0.758057 0.989638 0.247385 O\n0.241916 0.989633 0.762995 O\n",
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"spacegroup": 41
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{
"id": "mp-16043",
"created_at": "2022-09-04T14:46:17.081930Z",
"structure_string": "Mg1 As4 Rh6\n1.0\n3.694500 -6.399062 0.000000\n3.694500 6.399062 0.000000\n0.000000 0.000000 3.637318\nMg As Rh\n1 4 6\ndirect\n0.000000 0.000000 0.000000 Mg\n0.812013 0.187987 0.500000 As\n0.375973 0.187987 0.500000 As\n0.333333 0.666667 0.000000 As\n0.812013 0.624027 0.500000 As\n0.192133 0.807867 0.500000 Rh\n0.192133 0.384267 0.500000 Rh\n0.534368 0.068736 0.000000 Rh\n0.931264 0.465632 0.000000 Rh\n0.534368 0.465632 0.000000 Rh\n0.615733 0.807867 0.500000 Rh\n",
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"volume": 171.98210347094553,
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"formula_full": "Mg1 As4 Rh6",
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{
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{
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"structure_string": "Tc2 F6\n1.0\n3.346844 -5.823627 0.000000\n3.346844 5.823627 0.000000\n0.000000 0.000000 3.070349\nTc F\n2 6\ndirect\n0.333555 0.666445 0.500000 Tc\n0.648396 0.351604 0.000000 Tc\n0.215891 0.784109 0.000000 F\n0.213283 0.422738 0.000000 F\n0.577262 0.786717 0.000000 F\n0.789012 0.210988 0.500000 F\n0.809349 0.588486 0.500000 F\n0.411514 0.190651 0.500000 F\n",
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{
"id": "mp-1189523",
"created_at": "2022-09-04T14:46:17.098327Z",
"structure_string": "Mn3 As2 O14\n1.0\n5.421349 0.000000 0.000000\n-2.178485 4.974291 0.000000\n-0.207959 -1.153211 9.598957\nMn As O\n3 2 14\ndirect\n0.389643 0.221247 0.511057 Mn\n0.995390 0.004499 0.999033 Mn\n0.495822 0.504688 0.001000 Mn\n0.497072 0.073737 0.199508 As\n0.487408 0.933991 0.796762 As\n0.159604 0.901717 0.148544 O\n0.827940 0.096255 0.843842 O\n0.653908 0.884537 0.098989 O\n0.341030 0.126725 0.906079 O\n0.647219 0.396439 0.153950 O\n0.345581 0.613496 0.846710 O\n0.562042 0.063421 0.371261 O\n0.386604 0.921067 0.628867 O\n0.158242 0.367711 0.074672 O\n0.830517 0.638294 0.924398 O\n0.276359 0.367975 0.391251 O\n0.115853 0.263252 0.593533 O\n0.049650 0.919219 0.453676 O\n0.654014 0.433827 0.601169 O\n",
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"volume": 258.85860140582366,
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"formula_full": "Mn3 As2 O14",
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{
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}