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{
"id": "mp-1276140",
"created_at": "2022-09-04T14:39:11.082924Z",
"structure_string": "Sr4 V2 Mo2 O12\n1.0\n4.004780 4.008045 -0.000161\n-4.027443 4.030887 0.000867\n-0.001014 0.000688 7.914868\nSr V Mo O\n4 2 2 12\ndirect\n0.500077 0.997167 0.230450 Sr\n0.999668 0.502693 0.230407 Sr\n0.500090 0.003017 0.769574 Sr\n0.000146 0.497185 0.769589 Sr\n0.499899 0.500095 0.999902 V\n0.999975 0.000023 0.000082 V\n0.000034 0.999941 0.500095 Mo\n0.499980 0.499974 0.499909 Mo\n0.990428 0.046781 0.238408 O\n0.509956 0.453120 0.238013 O\n0.009659 0.953170 0.761757 O\n0.490004 0.546950 0.761818 O\n0.249886 0.249986 0.982813 O\n0.750107 0.750069 0.017195 O\n0.250001 0.750092 0.025170 O\n0.750027 0.249939 0.974869 O\n0.251034 0.248950 0.527542 O\n0.749044 0.750941 0.472465 O\n0.249008 0.748675 0.457372 O\n0.750977 0.251234 0.542568 O\n",
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{
"id": "mp-1193971",
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"structure_string": "In3 Co20 B6\n1.0\n0.000000 5.342252 5.342252\n5.342252 0.000000 5.342252\n5.342252 5.342252 0.000000\nIn Co B\n3 20 6\ndirect\n0.000000 0.000000 0.000000 In\n0.750000 0.750000 0.750000 In\n0.250000 0.250000 0.250000 In\n0.613321 0.613321 0.160038 Co\n0.613321 0.160038 0.613321 Co\n0.160038 0.613321 0.613321 Co\n0.613321 0.613321 0.613321 Co\n0.386679 0.386679 0.839962 Co\n0.386679 0.839962 0.386679 Co\n0.839962 0.386679 0.386679 Co\n0.386679 0.386679 0.386679 Co\n0.000000 0.000000 0.344453 Co\n0.655547 0.000000 0.344453 Co\n0.000000 0.655547 0.344453 Co\n0.655547 0.344453 0.000000 Co\n0.000000 0.344453 0.000000 Co\n0.000000 0.344453 0.655547 Co\n0.344453 0.655547 0.000000 Co\n0.344453 0.000000 0.655547 Co\n0.344453 0.000000 0.000000 Co\n0.000000 0.000000 0.655547 Co\n0.000000 0.655547 0.000000 Co\n0.655547 0.000000 0.000000 Co\n0.724082 0.724082 0.275918 B\n0.275918 0.724082 0.275918 B\n0.724082 0.275918 0.275918 B\n0.275918 0.275918 0.724082 B\n0.724082 0.275918 0.724082 B\n0.275918 0.724082 0.724082 B\n",
"nsites": 29,
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"elements": [
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],
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"density": 8.647530168066838,
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"volume": 304.93207330103024,
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"formula_full": "In3 Co20 B6",
"formula_reduced": "In3(Co10B3)2",
"formula_anonymous": "A3B6C20",
"energy": -193.73386505,
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"updated_at": "2021-11-28T01:34:33.841000Z",
"spacegroup": 225
},
{
"id": "mp-1022874",
"created_at": "2022-09-04T14:39:43.243147Z",
"structure_string": "Mg12 Mn2 Ga2\n1.0\n4.886495 0.000000 0.000000\n0.000000 6.218334 0.000000\n0.000000 0.000000 10.727756\nMg Mn Ga\n12 2 2\ndirect\n0.000000 0.254483 0.085102 Mg\n0.000000 0.745517 0.085102 Mg\n0.000000 0.500000 0.833710 Mg\n0.500000 0.242434 0.912510 Mg\n0.500000 0.757566 0.912510 Mg\n0.500000 0.500000 0.667595 Mg\n0.000000 0.754483 0.585102 Mg\n0.000000 0.245517 0.585102 Mg\n0.000000 0.000000 0.333710 Mg\n0.500000 0.742434 0.412510 Mg\n0.500000 0.257566 0.412510 Mg\n0.500000 0.000000 0.167595 Mg\n0.000000 0.500000 0.328201 Mn\n0.000000 0.000000 0.828201 Mn\n0.500000 0.500000 0.175268 Ga\n0.500000 0.000000 0.675268 Ga\n",
"nsites": 16,
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"elements": [
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],
"chemical_system": "Ga-Mg-Mn",
"density": 2.7558247351918164,
"density_atomic": 0.04908395979157108,
"volume": 325.97207046746036,
"volume_molar": 12.269060576148034,
"formula_full": "Mg12 Mn2 Ga2",
"formula_reduced": "Mg6MnGa",
"formula_anonymous": "ABC6",
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"updated_at": "2021-11-28T01:34:33.840000Z",
"spacegroup": 38
},
{
"id": "mp-1047405",
"created_at": "2022-09-04T14:39:07.389209Z",
"structure_string": "Mg2 Te1 W1 O6\n1.0\n-5.608035 0.000000 0.000000\n1.672152 5.404686 0.000000\n-0.025714 -2.416739 -5.417464\nMg Te W O\n2 1 1 6\ndirect\n0.582502 0.102498 0.250786 Mg\n0.034402 0.742699 0.345152 Mg\n0.348525 0.396199 0.803587 Te\n0.043539 0.029088 0.007746 W\n0.403137 0.285738 0.078761 O\n0.803045 0.862672 0.177538 O\n0.913739 0.815955 0.686222 O\n0.927382 0.333600 0.193926 O\n0.236573 0.821447 0.065754 O\n0.380916 0.080282 0.528502 O\n",
"nsites": 10,
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"elements": [
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"W",
"O"
],
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"density": 4.611910942062716,
"density_atomic": 0.0609007699113157,
"volume": 164.2015366072071,
"volume_molar": 9.88844766456894,
"formula_full": "Mg2 Te1 W1 O6",
"formula_reduced": "Mg2TeWO6",
"formula_anonymous": "ABC2D6",
"energy": -70.41703136,
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"updated_at": "2021-11-28T01:34:33.837000Z",
"spacegroup": 1
},
{
"id": "mp-1220981",
"created_at": "2022-09-04T14:39:16.993123Z",
"structure_string": "Na10 H14 Se8 O36\n1.0\n6.725566 9.048592 0.000000\n-6.725566 9.048592 0.000000\n0.000000 1.399100 7.113461\nNa H Se O\n10 14 8 36\ndirect\n0.752881 0.433092 0.062416 Na\n0.433092 0.752881 0.562416 Na\n0.250338 0.557419 0.930725 Na\n0.557419 0.250338 0.430725 Na\n0.999743 0.000848 0.749959 Na\n0.000848 0.999743 0.249959 Na\n0.373963 0.034846 0.187639 Na\n0.034846 0.373963 0.687639 Na\n0.624834 0.972320 0.812662 Na\n0.972320 0.624834 0.312662 Na\n0.196264 0.922353 0.489139 H\n0.922353 0.196264 0.989139 H\n0.802970 0.077073 0.512118 H\n0.077073 0.802970 0.012118 H\n0.287999 0.300406 0.068262 H\n0.300406 0.287999 0.568262 H\n0.717720 0.696023 0.934093 H\n0.696023 0.717720 0.434093 H\n0.161170 0.796859 0.507841 H\n0.796859 0.161170 0.007841 H\n0.841066 0.200430 0.491676 H\n0.200430 0.841066 0.991676 H\n0.532821 0.484849 0.719194 H\n0.484849 0.532821 0.219194 H\n0.078691 0.300014 0.174257 Se\n0.300014 0.078691 0.674257 Se\n0.921943 0.699450 0.825461 Se\n0.699450 0.921943 0.325461 Se\n0.729288 0.468234 0.535393 Se\n0.468234 0.729288 0.035393 Se\n0.277429 0.527709 0.451804 Se\n0.527709 0.277429 0.951804 Se\n0.197627 0.359206 0.042856 O\n0.359206 0.197627 0.542856 O\n0.804019 0.637913 0.961333 O\n0.637913 0.804019 0.461333 O\n0.973071 0.330354 0.022570 O\n0.330354 0.973071 0.522570 O\n0.028550 0.669117 0.974734 O\n0.669117 0.028550 0.474734 O\n0.022731 0.382002 0.353669 O\n0.382002 0.022731 0.853669 O\n0.974265 0.617026 0.646568 O\n0.617026 0.974265 0.146568 O\n0.575848 0.543818 0.615460 O\n0.543818 0.575848 0.115460 O\n0.422496 0.458872 0.354355 O\n0.458872 0.422496 0.854355 O\n0.138913 0.149042 0.231206 O\n0.149042 0.138913 0.731206 O\n0.859370 0.850072 0.770401 O\n0.850072 0.859370 0.270401 O\n0.806193 0.410399 0.719371 O\n0.410399 0.806193 0.219371 O\n0.189208 0.590992 0.279916 O\n0.590992 0.189208 0.779916 O\n0.728301 0.358086 0.407569 O\n0.358086 0.728301 0.907569 O\n0.278315 0.635612 0.585809 O\n0.635612 0.278315 0.085809 O\n0.124536 0.887776 0.492139 O\n0.887776 0.124536 0.992139 O\n0.876249 0.109601 0.508482 O\n0.109601 0.876249 0.008482 O\n0.773064 0.584747 0.398840 O\n0.584747 0.773064 0.898840 O\n0.229532 0.413030 0.594584 O\n0.413030 0.229532 0.094584 O\n",
"nsites": 68,
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"elements": [
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],
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"density": 2.784167641787722,
"density_atomic": 0.07853949725724942,
"volume": 865.8064079181944,
"volume_molar": 7.667658910872566,
"formula_full": "Na10 H14 Se8 O36",
"formula_reduced": "Na5H7(Se2O9)2",
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"energy": -367.92089979,
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"updated_at": "2021-11-28T01:34:33.836000Z",
"spacegroup": 9
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{
"id": "mp-753626",
"created_at": "2022-09-04T14:39:09.714300Z",
"structure_string": "Li4 Nd2 P2 C2 O14\n1.0\n6.918648 0.000000 0.000000\n0.000000 4.993015 0.000000\n0.000000 0.510368 9.270096\nLi Nd P C O\n4 2 2 2 14\ndirect\n0.526458 0.792023 0.803469 Li\n0.973542 0.792023 0.803469 Li\n0.473542 0.207977 0.196531 Li\n0.026458 0.207977 0.196531 Li\n0.250000 0.256674 0.624537 Nd\n0.750000 0.743326 0.375463 Nd\n0.750000 0.259343 0.602596 P\n0.250000 0.740657 0.397404 P\n0.250000 0.259325 0.931507 C\n0.750000 0.740675 0.068493 C\n0.750000 0.722748 0.932150 O\n0.250000 0.029876 0.869916 O\n0.250000 0.477066 0.843058 O\n0.931775 0.115835 0.665028 O\n0.568225 0.115835 0.665028 O\n0.250000 0.757047 0.566540 O\n0.750000 0.563541 0.628243 O\n0.250000 0.436459 0.371757 O\n0.750000 0.242953 0.433460 O\n0.431775 0.884165 0.334972 O\n0.068225 0.884165 0.334972 O\n0.750000 0.522934 0.156942 O\n0.750000 0.970124 0.130084 O\n0.250000 0.277252 0.067850 O\n",
"nsites": 24,
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],
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"volume": 320.2346620809558,
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"formula_full": "Li4 Nd2 P2 C2 O14",
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{
"id": "mp-1239312",
"created_at": "2022-09-04T14:39:44.857483Z",
"structure_string": "Li6 Fe6 P8 O32\n1.0\n7.646408 0.018492 -0.669629\n0.016431 8.022877 -0.034137\n0.023077 -0.042632 10.057687\nLi Fe P O\n6 6 8 32\ndirect\n0.112365 0.358500 0.795151 Li\n0.905607 0.633584 0.207563 Li\n0.592431 0.133869 0.542359 Li\n0.406375 0.864092 0.455096 Li\n0.391714 0.859345 0.954771 Li\n0.094336 0.362541 0.296231 Li\n0.898841 0.640629 0.703017 Fe\n0.604148 0.144184 0.053549 Fe\n0.491438 0.508082 0.001830 Fe\n0.478633 0.491496 0.497600 Fe\n0.018499 0.990082 0.252169 Fe\n0.011976 0.014618 0.746291 Fe\n0.203912 0.198459 0.020854 P\n0.301322 0.695585 0.731022 P\n0.298052 0.685543 0.232953 P\n0.697355 0.305085 0.765221 P\n0.697249 0.313358 0.272954 P\n0.796084 0.805393 0.987949 P\n0.199324 0.188196 0.514062 P\n0.806191 0.815692 0.477148 P\n0.241607 0.871596 0.774149 O\n0.874476 0.798841 0.848348 O\n0.847806 0.429662 0.280907 O\n0.902218 0.807523 0.348918 O\n0.946872 0.857405 0.600186 O\n0.945067 0.857743 0.091223 O\n0.062524 0.142978 0.908906 O\n0.051889 0.129392 0.405079 O\n0.109463 0.201199 0.647052 O\n0.141040 0.576200 0.720715 O\n0.116782 0.188720 0.153431 O\n0.146600 0.568052 0.220827 O\n0.391123 0.692508 0.099587 O\n0.263099 0.374622 0.979023 O\n0.249465 0.366327 0.471078 O\n0.246672 0.867671 0.272768 O\n0.725702 0.633403 0.026399 O\n0.385460 0.691259 0.596614 O\n0.439717 0.638473 0.842582 O\n0.364268 0.078466 0.027437 O\n0.850489 0.431257 0.779663 O\n0.447366 0.632646 0.341914 O\n0.552676 0.361903 0.659980 O\n0.615469 0.304712 0.904737 O\n0.554793 0.349301 0.149000 O\n0.645446 0.935869 0.973611 O\n0.600944 0.304863 0.400040 O\n0.651526 0.930112 0.466673 O\n0.763434 0.131574 0.726725 O\n0.757649 0.635299 0.527978 O\n0.749838 0.131884 0.218663 O\n0.352661 0.070209 0.527996 O\n",
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"formula_full": "Li6 Fe6 P8 O32",
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{
"id": "mp-673255",
"created_at": "2022-09-04T14:39:39.900806Z",
"structure_string": "Cu9 Se8\n1.0\n3.354079 0.003836 1.930072\n1.115482 3.205728 1.937946\n-0.461560 -0.230263 31.646417\nCu Se\n9 8\ndirect\n0.304361 0.263379 0.031993 Cu\n0.249967 0.258771 0.153195 Cu\n0.823090 0.714072 0.218543 Cu\n0.814642 0.717435 0.343339 Cu\n0.822355 0.725248 0.465453 Cu\n0.823757 0.725776 0.590111 Cu\n0.825192 0.726805 0.714753 Cu\n0.827360 0.732945 0.838282 Cu\n0.849348 0.764424 0.957886 Cu\n0.072332 0.010795 0.995695 Se\n0.006396 0.000959 0.121956 Se\n0.065097 0.970114 0.250455 Se\n0.065883 0.976671 0.498195 Se\n0.064432 0.975833 0.373624 Se\n0.067760 0.977450 0.622713 Se\n0.071290 0.981018 0.746470 Se\n0.077736 0.993307 0.868210 Se\n",
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{
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{
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"formula_full": "Yb1 Sm1 Cd2",
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{
"id": "mp-1218786",
"created_at": "2022-09-04T14:39:13.013713Z",
"structure_string": "Sr2 Mg3 In5\n1.0\n4.661609 0.000000 0.000000\n0.000000 4.661609 0.000000\n0.000000 0.000000 13.352864\nSr Mg In\n2 3 5\ndirect\n0.500000 0.000000 0.751006 Sr\n0.000000 0.500000 0.248994 Sr\n0.000000 0.000000 0.500000 Mg\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.500000 0.000000 0.143182 In\n0.000000 0.500000 0.640063 In\n0.000000 0.500000 0.856818 In\n0.500000 0.000000 0.359937 In\n0.500000 0.500000 0.000000 In\n",
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"density": 4.705483186000898,
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"volume": 290.16572599357625,
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"formula_full": "Sr2 Mg3 In5",
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"updated_at": "2021-11-28T01:34:33.830000Z",
"spacegroup": 115
},
{
"id": "mp-850916",
"created_at": "2022-09-04T14:39:40.923181Z",
"structure_string": "Li2 Co2 O2 F4\n1.0\n2.644265 4.303019 0.000000\n-2.644265 4.303019 0.000000\n0.000000 3.315896 4.620670\nLi Co O F\n2 2 2 4\ndirect\n0.540294 0.080667 0.343142 Li\n0.080667 0.540294 0.843142 Li\n0.262144 0.774737 0.211844 Co\n0.774737 0.262144 0.711844 Co\n0.397374 0.125549 0.983312 O\n0.125549 0.397374 0.483312 O\n0.658041 0.476115 0.007018 F\n0.999514 0.860731 0.985699 F\n0.860731 0.999514 0.485699 F\n0.476115 0.658041 0.507018 F\n",
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],
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"density": 3.7859760616937566,
"density_atomic": 0.09510137823476635,
"volume": 105.15094718516167,
"volume_molar": 6.3323380499636945,
"formula_full": "Li2 Co2 O2 F4",
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}