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{
"id": "mp-557882",
"created_at": "2022-09-04T14:48:01.994165Z",
"structure_string": "Ba4 Cr16 S28\n1.0\n22.942386 0.000000 0.000000\n0.000000 6.012993 0.000000\n0.000000 0.004272 6.824378\nBa Cr S\n4 16 28\ndirect\n0.172742 0.890392 0.627067 Ba\n0.327258 0.390392 0.627067 Ba\n0.827258 0.109608 0.372933 Ba\n0.672742 0.609608 0.372933 Ba\n0.374523 0.744525 0.128429 Cr\n0.746446 0.883633 0.871184 Cr\n0.625477 0.255475 0.871571 Cr\n0.998949 0.264328 0.624559 Cr\n0.992637 0.254021 0.124244 Cr\n0.501051 0.764328 0.624559 Cr\n0.507363 0.754021 0.124244 Cr\n0.498949 0.235672 0.375441 Cr\n0.492637 0.245979 0.875756 Cr\n0.125477 0.244525 0.128429 Cr\n0.246446 0.616367 0.128816 Cr\n0.874523 0.755475 0.871571 Cr\n0.001051 0.735672 0.375441 Cr\n0.007363 0.745979 0.875756 Cr\n0.753554 0.383633 0.871184 Cr\n0.253554 0.116367 0.128816 Cr\n0.940512 0.436527 0.872128 S\n0.559914 0.919370 0.377798 S\n0.559488 0.936527 0.872128 S\n0.169691 0.885357 0.127568 S\n0.944098 0.914549 0.627833 S\n0.200720 0.364224 0.899075 S\n0.941051 0.905275 0.122985 S\n0.799367 0.636807 0.640483 S\n0.444098 0.585451 0.372167 S\n0.055902 0.085451 0.372167 S\n0.059914 0.580630 0.622202 S\n0.200633 0.363193 0.359517 S\n0.555902 0.414549 0.627833 S\n0.700720 0.135776 0.100925 S\n0.330309 0.385357 0.127568 S\n0.830309 0.114643 0.872432 S\n0.299367 0.863193 0.359517 S\n0.440086 0.080630 0.622202 S\n0.440512 0.063473 0.127872 S\n0.669691 0.614643 0.872432 S\n0.558949 0.405275 0.122985 S\n0.441051 0.594725 0.877015 S\n0.299280 0.864224 0.899075 S\n0.058949 0.094725 0.877015 S\n0.940086 0.419370 0.377798 S\n0.059488 0.563473 0.127872 S\n0.700633 0.136807 0.640483 S\n0.799280 0.635776 0.100925 S\n",
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"elements": [
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"formula_full": "Ba4 Cr16 S28",
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},
{
"id": "mp-697744",
"created_at": "2022-09-04T14:46:38.306307Z",
"structure_string": "Li4 Mn4 P8 O28\n1.0\n13.354844 0.000000 0.000000\n0.000000 5.049600 0.000000\n0.000000 4.663104 8.409459\nLi Mn P O\n4 4 8 28\ndirect\n0.624564 0.992564 0.658302 Li\n0.375436 0.007436 0.341698 Li\n0.875436 0.992564 0.158302 Li\n0.124564 0.007436 0.841698 Li\n0.836423 0.045294 0.753810 Mn\n0.163577 0.954706 0.246190 Mn\n0.336423 0.954706 0.746190 Mn\n0.663577 0.045294 0.253810 Mn\n0.324027 0.269191 0.961898 P\n0.029556 0.482880 0.224831 P\n0.175973 0.269191 0.461898 P\n0.675973 0.730809 0.038102 P\n0.824027 0.730809 0.538102 P\n0.470444 0.482880 0.724831 P\n0.970444 0.517120 0.775169 P\n0.529556 0.517120 0.275169 P\n0.688759 0.953524 0.863214 O\n0.057854 0.317716 0.416901 O\n0.722702 0.846937 0.145862 O\n0.188759 0.046476 0.636786 O\n0.425285 0.401323 0.295714 O\n0.889888 0.261199 0.858105 O\n0.389888 0.738801 0.641895 O\n0.046572 0.231233 0.178120 O\n0.610112 0.261199 0.358105 O\n0.777298 0.846937 0.645862 O\n0.574715 0.598677 0.704286 O\n0.282208 0.582377 0.920249 O\n0.953428 0.768767 0.821880 O\n0.925285 0.598677 0.204286 O\n0.222702 0.153063 0.354138 O\n0.110112 0.738801 0.141895 O\n0.277298 0.153063 0.854138 O\n0.811241 0.953524 0.363214 O\n0.546572 0.768767 0.321880 O\n0.311241 0.046476 0.136786 O\n0.453428 0.231233 0.678120 O\n0.942146 0.682284 0.583099 O\n0.074715 0.401323 0.795714 O\n0.717792 0.417623 0.079751 O\n0.217792 0.582377 0.420249 O\n0.782208 0.417623 0.579751 O\n0.557854 0.682284 0.083099 O\n0.442146 0.317716 0.916901 O\n",
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"formula_full": "Li4 Mn4 P8 O28",
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},
{
"id": "mp-1013599",
"created_at": "2022-09-04T14:40:44.163539Z",
"structure_string": "Na8 Co4 P8 O28\n1.0\n-3.878364 -7.058044 3.258639\n-4.167754 7.012203 6.530923\n-8.047620 -0.052555 -3.263145\nNa Co P O\n8 4 8 28\ndirect\n0.491900 0.749936 0.991563 Na\n0.992328 0.250615 0.492149 Na\n0.242953 0.999853 0.242915 Na\n0.741992 0.499802 0.743023 Na\n0.008244 0.749395 0.508495 Na\n0.507500 0.249994 0.007812 Na\n0.257981 0.500151 0.256954 Na\n0.757029 0.000150 0.757134 Na\n0.750035 0.250843 0.249661 Co\n0.500093 0.500155 0.499941 Co\n0.250022 0.749320 0.750263 Co\n0.999938 0.999893 0.000035 Co\n0.073019 0.718539 0.133556 P\n0.572767 0.219912 0.633281 P\n0.133141 0.281055 0.072982 P\n0.633655 0.780708 0.572743 P\n0.427545 0.780327 0.366544 P\n0.926688 0.281222 0.866586 P\n0.366677 0.219515 0.426846 P\n0.866553 0.718739 0.927418 P\n0.909429 0.659828 0.090683 O\n0.409859 0.160300 0.589934 O\n0.089949 0.340030 0.909938 O\n0.590768 0.839829 0.409442 O\n0.431341 0.860804 0.207570 O\n0.931574 0.361872 0.707272 O\n0.207215 0.139059 0.431422 O\n0.707189 0.638306 0.931818 O\n0.068482 0.638012 0.292799 O\n0.568634 0.139330 0.792357 O\n0.292659 0.361468 0.068228 O\n0.792953 0.861170 0.568494 O\n0.220159 0.706073 0.989644 O\n0.720214 0.208183 0.489471 O\n0.989724 0.293632 0.220296 O\n0.489824 0.792565 0.720135 O\n0.644413 0.634346 0.565518 O\n0.143561 0.134569 0.065787 O\n0.067281 0.865026 0.143395 O\n0.564469 0.365981 0.645008 O\n0.280070 0.791553 0.510716 O\n0.779599 0.294127 0.010207 O\n0.510133 0.206928 0.279587 O\n0.010293 0.706845 0.779977 O\n0.856109 0.865255 0.934421 O\n0.355831 0.365818 0.434333 O\n0.435343 0.634138 0.355161 O\n0.932865 0.134829 0.856485 O\n",
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"elements": [
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"Co",
"P",
"O"
],
"chemical_system": "Co-Na-O-P",
"density": 2.5064847546180062,
"density_atomic": 0.06495567989763557,
"volume": 738.9654003413369,
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"formula_full": "Na8 Co4 P8 O28",
"formula_reduced": "Na2CoP2O7",
"formula_anonymous": "AB2C2D7",
"energy": -336.9631998,
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"updated_at": "2021-11-28T01:35:08.199000Z",
"spacegroup": 74
},
{
"id": "mp-722401",
"created_at": "2022-09-04T14:39:38.345982Z",
"structure_string": "Zn2 H32 C12 S4 N8 Cl4\n1.0\n4.552960 6.627203 0.000000\n-4.552960 6.627203 0.000000\n0.000000 3.700386 12.090792\nZn H C S N Cl\n2 32 12 4 8 4\ndirect\n0.150441 0.849559 0.750000 Zn\n0.849559 0.150441 0.250000 Zn\n0.851399 0.621545 0.155140 H\n0.378455 0.148601 0.344860 H\n0.148601 0.378455 0.844860 H\n0.621545 0.851399 0.655140 H\n0.205020 0.742532 0.969426 H\n0.257468 0.794980 0.530574 H\n0.794980 0.257468 0.030574 H\n0.742532 0.205020 0.469426 H\n0.610084 0.747899 0.991917 H\n0.252101 0.389916 0.508083 H\n0.389916 0.252101 0.008083 H\n0.747899 0.610084 0.491917 H\n0.548439 0.892310 0.092601 H\n0.107690 0.451561 0.407399 H\n0.451561 0.107690 0.907399 H\n0.892310 0.548439 0.592601 H\n0.567538 0.658308 0.135780 H\n0.341692 0.432462 0.364220 H\n0.432462 0.341692 0.864220 H\n0.658308 0.567538 0.635780 H\n0.132188 0.462092 0.151000 H\n0.537908 0.867812 0.349000 H\n0.867812 0.537908 0.849000 H\n0.462092 0.132188 0.651000 H\n0.098032 0.664940 0.200879 H\n0.335060 0.901968 0.299121 H\n0.901968 0.335060 0.799121 H\n0.664940 0.098032 0.700879 H\n0.310683 0.554563 0.123741 H\n0.445437 0.689317 0.376259 H\n0.689317 0.445437 0.876259 H\n0.554563 0.310683 0.623741 H\n0.941724 0.756547 0.007022 C\n0.243453 0.058276 0.492978 C\n0.058276 0.243453 0.992978 C\n0.756547 0.941724 0.507022 C\n0.624198 0.755133 0.074758 C\n0.244867 0.375802 0.425242 C\n0.375802 0.244867 0.925242 C\n0.755133 0.624198 0.574758 C\n0.164272 0.589650 0.131590 C\n0.410350 0.835728 0.368410 C\n0.835728 0.410350 0.868410 C\n0.589650 0.164272 0.631590 C\n0.885082 0.897204 0.885185 S\n0.102796 0.114918 0.614815 S\n0.114918 0.102796 0.114815 S\n0.897204 0.885082 0.385185 S\n0.813773 0.704802 0.083639 N\n0.295198 0.186227 0.416361 N\n0.186227 0.295198 0.916361 N\n0.704802 0.813773 0.583639 N\n0.110756 0.697537 0.028038 N\n0.302463 0.889244 0.471962 N\n0.889244 0.302463 0.971962 N\n0.697537 0.110756 0.528038 N\n0.406585 0.803797 0.820510 Cl\n0.196203 0.593415 0.679490 Cl\n0.593415 0.196203 0.179490 Cl\n0.803797 0.406585 0.320510 Cl\n",
"nsites": 62,
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"elements": [
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"formula_full": "Zn2 H32 C12 S4 N8 Cl4",
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"updated_at": "2021-11-28T01:34:34.945000Z",
"spacegroup": 15
},
{
"id": "mp-1200550",
"created_at": "2022-09-04T14:42:01.393196Z",
"structure_string": "P16 N28\n1.0\n0.000000 4.943419 0.000000\n0.021548 0.000000 7.224075\n15.232299 0.000000 -0.539297\nP N\n16 28\ndirect\n0.298615 0.766236 0.952112 P\n0.798615 0.233764 0.547888 P\n0.701385 0.233764 0.047888 P\n0.201385 0.766236 0.452112 P\n0.629743 0.952098 0.201216 P\n0.129743 0.047902 0.298784 P\n0.370257 0.047902 0.798784 P\n0.870257 0.952098 0.701216 P\n0.310079 0.481893 0.804773 P\n0.810079 0.518107 0.695227 P\n0.689921 0.518107 0.195227 P\n0.189921 0.481893 0.304773 P\n0.799616 0.812330 0.055325 P\n0.299616 0.187670 0.444675 P\n0.200384 0.187670 0.944675 P\n0.700384 0.812330 0.555325 P\n0.708144 0.737523 0.156629 N\n0.208144 0.262477 0.343371 N\n0.291856 0.262477 0.843371 N\n0.791856 0.737523 0.656629 N\n0.111400 0.796710 0.036882 N\n0.611400 0.203290 0.463118 N\n0.888600 0.203290 0.963118 N\n0.388600 0.796710 0.536882 N\n0.610607 0.743448 0.977540 N\n0.110607 0.256552 0.522460 N\n0.389393 0.256552 0.022460 N\n0.889393 0.743448 0.477540 N\n0.203837 0.608031 0.885172 N\n0.703837 0.391969 0.614828 N\n0.796163 0.391969 0.114828 N\n0.296163 0.608031 0.385172 N\n0.620005 0.516431 0.780136 N\n0.120006 0.483569 0.719864 N\n0.379995 0.483569 0.219864 N\n0.879995 0.516431 0.280136 N\n0.818630 0.027220 0.277685 N\n0.318630 0.972780 0.222315 N\n0.181370 0.972780 0.722315 N\n0.681370 0.027220 0.777685 N\n0.284312 0.973535 0.900404 N\n0.784312 0.026465 0.599596 N\n0.715688 0.026465 0.099596 N\n0.215688 0.973535 0.400404 N\n",
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{
"id": "mp-16995",
"created_at": "2022-09-04T14:40:16.329020Z",
"structure_string": "Sm6 Si12 N22\n1.0\n10.070258 0.000000 0.000000\n0.000000 10.070258 0.000000\n0.000000 0.000000 4.893539\nSm Si N\n6 12 22\ndirect\n0.500000 0.500000 0.981645 Sm\n0.000000 0.000000 0.981645 Sm\n0.817569 0.317569 0.995007 Sm\n0.317569 0.182431 0.995007 Sm\n0.682431 0.817569 0.995007 Sm\n0.182431 0.682431 0.995007 Sm\n0.381809 0.881809 0.044148 Si\n0.881809 0.618191 0.044148 Si\n0.118191 0.381809 0.044148 Si\n0.618191 0.118191 0.044148 Si\n0.708327 0.579838 0.532388 Si\n0.291673 0.420162 0.532388 Si\n0.420162 0.708327 0.532388 Si\n0.579838 0.291673 0.532388 Si\n0.920162 0.791673 0.532388 Si\n0.791673 0.079838 0.532388 Si\n0.208327 0.920162 0.532388 Si\n0.079838 0.208327 0.532388 Si\n0.500000 0.000000 0.071956 N\n0.000000 0.500000 0.071956 N\n0.346205 0.846205 0.697647 N\n0.846205 0.653795 0.697647 N\n0.153795 0.346205 0.697647 N\n0.653795 0.153795 0.697647 N\n0.726615 0.577800 0.178977 N\n0.273385 0.422200 0.178977 N\n0.422200 0.726615 0.178977 N\n0.577800 0.273385 0.178977 N\n0.922200 0.773385 0.178977 N\n0.773385 0.077800 0.178977 N\n0.226615 0.922200 0.178977 N\n0.077800 0.226615 0.178977 N\n0.579014 0.680343 0.648969 N\n0.420986 0.319657 0.648969 N\n0.319657 0.579014 0.648969 N\n0.680343 0.420986 0.648969 N\n0.180343 0.079014 0.648969 N\n0.079014 0.819657 0.648969 N\n0.920986 0.180343 0.648969 N\n0.819657 0.920986 0.648969 N\n",
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"formula_full": "Sm6 Si12 N22",
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},
{
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