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{
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"results": [
{
"id": "mp-562027",
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"structure_string": "Ba6 Co6 Si6 O24\n1.0\n4.614511 -7.992568 0.000000\n4.614511 7.992568 0.000000\n0.000000 0.000000 8.788921\nBa Co Si O\n6 6 6 24\ndirect\n0.000000 0.000000 0.249505 Ba\n0.000000 0.000000 0.749505 Ba\n0.666667 0.333333 0.279577 Ba\n0.333333 0.666667 0.779577 Ba\n0.333333 0.666667 0.281753 Ba\n0.666667 0.333333 0.781753 Ba\n0.317191 0.988731 0.967216 Co\n0.011269 0.328459 0.967216 Co\n0.671541 0.682809 0.967216 Co\n0.682809 0.011269 0.467216 Co\n0.988731 0.671541 0.467216 Co\n0.328459 0.317191 0.467216 Co\n0.340406 0.328990 0.069761 Si\n0.671010 0.011417 0.069761 Si\n0.988583 0.659594 0.069761 Si\n0.659594 0.671010 0.569761 Si\n0.328990 0.988583 0.569761 Si\n0.011417 0.340406 0.569761 Si\n0.235835 0.149562 0.977752 O\n0.850438 0.086274 0.977752 O\n0.913726 0.764165 0.977752 O\n0.764165 0.850438 0.477752 O\n0.149562 0.913726 0.477752 O\n0.086274 0.235835 0.477752 O\n0.535936 0.440714 0.010945 O\n0.559286 0.095222 0.010945 O\n0.904778 0.464064 0.010945 O\n0.464064 0.559286 0.510945 O\n0.440714 0.904778 0.510945 O\n0.095222 0.535936 0.510945 O\n0.239643 0.434027 0.054450 O\n0.565973 0.805616 0.054450 O\n0.194384 0.760357 0.054450 O\n0.760357 0.565973 0.554450 O\n0.434027 0.194384 0.554450 O\n0.805616 0.239643 0.554450 O\n0.277898 0.931014 0.749094 O\n0.068986 0.346884 0.749094 O\n0.653116 0.722102 0.749094 O\n0.722102 0.068986 0.249094 O\n0.931014 0.653116 0.249094 O\n0.346884 0.277898 0.249094 O\n",
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"formula_full": "Ba6 Co6 Si6 O24",
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"spacegroup": 173
},
{
"id": "mp-1052",
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"structure_string": "Na2 Au4\n1.0\n0.000000 3.983574 3.983574\n3.983574 0.000000 3.983574\n3.983574 3.983574 0.000000\nNa Au\n2 4\ndirect\n0.750000 0.750000 0.750000 Na\n0.500000 0.500000 0.500000 Na\n0.125000 0.625000 0.125000 Au\n0.125000 0.125000 0.625000 Au\n0.625000 0.125000 0.125000 Au\n0.125000 0.125000 0.125000 Au\n",
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"volume": 126.42957065951168,
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"formula_full": "Na2 Au4",
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"updated_at": "2021-11-28T01:36:48.932000Z",
"spacegroup": 227
},
{
"id": "mp-1111722",
"created_at": "2022-09-04T14:45:00.714939Z",
"structure_string": "Rb2 Al1 Au1 Br6\n1.0\n0.000000 5.411482 5.411482\n5.411482 0.000000 5.411482\n5.411482 5.411482 0.000000\nRb Al Au Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 Al\n0.500000 0.500000 0.500000 Au\n0.764005 0.235995 0.235995 Br\n0.235995 0.235995 0.764005 Br\n0.235995 0.764005 0.764005 Br\n0.235995 0.764005 0.235995 Br\n0.764005 0.235995 0.764005 Br\n0.764005 0.764005 0.235995 Br\n",
"nsites": 10,
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"elements": [
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"volume": 316.941165244387,
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"formula_full": "Rb2 Al1 Au1 Br6",
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{
"id": "mp-1197961",
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"structure_string": "Rb6 Ga4 Se8 O28\n1.0\n3.633698 -9.076339 0.000000\n3.633698 9.076339 0.000000\n0.000000 0.000000 13.589065\nRb Ga Se O\n6 4 8 28\ndirect\n0.316452 0.683548 0.534913 Rb\n0.683548 0.316452 0.465087 Rb\n0.183548 0.816452 0.034913 Rb\n0.816452 0.183548 0.965087 Rb\n0.000000 0.000000 0.500000 Rb\n0.500000 0.500000 0.000000 Rb\n0.420867 0.079133 0.750000 Ga\n0.079133 0.420867 0.250000 Ga\n0.579133 0.920867 0.250000 Ga\n0.920867 0.579133 0.750000 Ga\n0.805340 0.194660 0.670213 Se\n0.194660 0.805340 0.329787 Se\n0.694660 0.305340 0.170213 Se\n0.305340 0.694660 0.829787 Se\n0.537587 0.462413 0.677921 Se\n0.462413 0.537587 0.322079 Se\n0.962413 0.037587 0.177921 Se\n0.037587 0.962413 0.822079 Se\n0.559788 0.063704 0.646674 O\n0.063704 0.559788 0.353326 O\n0.563704 0.059788 0.146674 O\n0.059788 0.563704 0.853326 O\n0.440212 0.936296 0.353326 O\n0.936296 0.440212 0.646674 O\n0.436296 0.940212 0.853326 O\n0.940212 0.436296 0.146674 O\n0.174842 0.825158 0.702404 O\n0.825158 0.174842 0.297596 O\n0.325158 0.674842 0.202404 O\n0.674842 0.325158 0.797596 O\n0.400664 0.219179 0.646621 O\n0.219179 0.400664 0.353379 O\n0.719179 0.900664 0.146621 O\n0.900664 0.719179 0.853379 O\n0.599336 0.780821 0.353379 O\n0.780821 0.599336 0.646621 O\n0.280821 0.099336 0.853379 O\n0.099336 0.280821 0.146621 O\n0.468026 0.531974 0.596610 O\n0.531974 0.468026 0.403390 O\n0.031974 0.968026 0.096610 O\n0.968026 0.031974 0.903390 O\n0.858562 0.141438 0.569866 O\n0.141438 0.858562 0.430134 O\n0.641438 0.358562 0.069866 O\n0.358562 0.641438 0.930134 O\n",
"nsites": 46,
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"elements": [
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],
"chemical_system": "Ga-O-Rb-Se",
"density": 3.466792066325017,
"density_atomic": 0.051319063417375424,
"volume": 896.353069148676,
"volume_molar": 11.73470511537248,
"formula_full": "Rb6 Ga4 Se8 O28",
"formula_reduced": "Rb3Ga2(Se2O7)2",
"formula_anonymous": "A2B3C4D14",
"energy": -255.23034371,
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"updated_at": "2021-11-28T01:36:49.590000Z",
"spacegroup": 64
},
{
"id": "mp-753951",
"created_at": "2022-09-04T14:45:00.647790Z",
"structure_string": "Li4 Fe2 Si4 O12\n1.0\n2.946293 4.821744 0.138262\n-2.946147 4.821635 -0.137573\n-0.163146 0.000668 9.406733\nLi Fe Si O\n4 2 4 12\ndirect\n0.604061 0.735898 0.881649 Li\n0.264008 0.395930 0.381666 Li\n0.735956 0.603995 0.618350 Li\n0.395889 0.264063 0.118354 Li\n0.260480 0.260052 0.749994 Fe\n0.739661 0.740113 0.249872 Fe\n0.139654 0.805404 0.632234 Si\n0.194597 0.860300 0.132247 Si\n0.805434 0.139659 0.867764 Si\n0.860306 0.194671 0.367790 Si\n0.376143 0.858796 0.698805 O\n0.141196 0.623845 0.198765 O\n0.225476 0.497452 0.586302 O\n0.502572 0.774486 0.086297 O\n0.887817 0.887811 0.750021 O\n0.999995 0.000011 0.500010 O\n0.112158 0.112110 0.249996 O\n0.999973 0.999974 0.000025 O\n0.497476 0.225456 0.913734 O\n0.774463 0.502644 0.413653 O\n0.858880 0.376081 0.801211 O\n0.623806 0.141249 0.301262 O\n",
"nsites": 22,
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"elements": [
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"Si",
"O"
],
"chemical_system": "Fe-Li-O-Si",
"density": 2.7551151784681176,
"density_atomic": 0.0822502080382803,
"volume": 267.47652710812497,
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"formula_full": "Li4 Fe2 Si4 O12",
"formula_reduced": "Li2Fe(SiO3)2",
"formula_anonymous": "AB2C2D6",
"energy": -165.13624265,
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"updated_at": "2021-11-28T01:36:47.133000Z",
"spacegroup": 15
},
{
"id": "mp-1217880",
"created_at": "2022-09-04T14:45:00.661628Z",
"structure_string": "Ti16 Hg4 N5\n1.0\n3.972724 0.000000 0.000000\n0.000000 3.972724 0.000000\n0.000000 0.000000 32.140142\nTi Hg N\n16 4 5\ndirect\n0.500000 0.500000 0.026126 Ti\n0.500000 0.500000 0.173874 Ti\n0.500000 0.500000 0.348736 Ti\n0.500000 0.500000 0.600000 Ti\n0.500000 0.500000 0.851264 Ti\n0.500000 0.000000 0.100000 Ti\n0.500000 0.000000 0.409563 Ti\n0.500000 0.000000 0.549671 Ti\n0.500000 0.000000 0.650329 Ti\n0.500000 0.000000 0.790437 Ti\n0.000000 0.500000 0.100000 Ti\n0.000000 0.500000 0.409563 Ti\n0.000000 0.500000 0.549671 Ti\n0.000000 0.500000 0.650329 Ti\n0.000000 0.500000 0.790437 Ti\n0.500000 0.500000 0.100000 Ti\n0.500000 0.500000 0.260670 Hg\n0.500000 0.500000 0.479368 Hg\n0.500000 0.500000 0.720632 Hg\n0.500000 0.500000 0.939330 Hg\n0.000000 0.000000 0.057143 N\n0.000000 0.000000 0.142857 N\n0.000000 0.000000 0.403197 N\n0.000000 0.000000 0.600000 N\n0.000000 0.000000 0.796803 N\n",
"nsites": 25,
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{
"id": "mp-754500",
"created_at": "2022-09-04T14:45:00.676536Z",
"structure_string": "Li1 Sn2 P4 H3 O16\n1.0\n4.977068 0.000000 0.000000\n-1.668772 7.448312 0.000000\n-0.226909 -0.167612 8.155078\nLi Sn P H O\n1 2 4 3 16\ndirect\n0.873734 0.333885 0.343761 Li\n0.001629 0.499956 0.996864 Sn\n0.494891 0.994995 0.499705 Sn\n0.119901 0.246925 0.664725 P\n0.376167 0.233547 0.153105 P\n0.617482 0.757229 0.840883 P\n0.882970 0.753842 0.327371 P\n0.441798 0.482302 0.641991 H\n0.561053 0.554413 0.436053 H\n0.953597 0.973759 0.983248 H\n0.114085 0.846573 0.444516 O\n0.023201 0.298145 0.829794 O\n0.185444 0.375715 0.183063 O\n0.276006 0.426360 0.576762 O\n0.358725 0.665249 0.929598 O\n0.544359 0.800867 0.661589 O\n0.227354 0.069138 0.062294 O\n0.320877 0.121177 0.682636 O\n0.654250 0.860583 0.315977 O\n0.756320 0.931785 0.932549 O\n0.477783 0.195383 0.332512 O\n0.641943 0.340918 0.075648 O\n0.754167 0.564189 0.409101 O\n0.802047 0.617113 0.819903 O\n0.980400 0.705720 0.161207 O\n0.880065 0.174981 0.540586 O\n",
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"formula_full": "Li1 Sn2 P4 H3 O16",
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{
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"created_at": "2022-09-04T14:45:00.693196Z",
"structure_string": "Re3 Rh1\n1.0\n1.389460 -2.406615 0.000000\n1.389460 2.406615 0.000000\n0.000000 0.000000 8.865618\nRe Rh\n3 1\ndirect\n0.666667 0.333333 0.500000 Re\n0.333333 0.666667 0.248954 Re\n0.333333 0.666667 0.751046 Re\n0.666667 0.333333 0.000000 Rh\n",
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{
"id": "mp-1222758",
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"structure_string": "Mg3 V6 Cd2 Cu3 Pb1 O24\n1.0\n-0.035183 0.018705 -7.095301\n-5.735843 -6.480546 2.480445\n-5.760870 6.489508 2.445625\nMg V Cd Cu Pb O\n3 6 2 3 1 24\ndirect\n0.130970 0.056977 0.380093 Mg\n0.622257 0.374405 0.054702 Mg\n0.879508 0.944852 0.628300 Mg\n0.874146 0.654499 0.875653 V\n0.628575 0.123967 0.345824 V\n0.129324 0.348126 0.123524 V\n0.367900 0.870381 0.656030 V\n0.748333 0.717457 0.280824 V\n0.252269 0.283432 0.722710 V\n0.250295 0.746222 0.253575 Cd\n0.749313 0.264304 0.734966 Cd\n0.250597 0.486623 0.512230 Cu\n0.750316 0.514615 0.485836 Cu\n0.358702 0.613144 0.936504 Cu\n0.747393 0.982115 0.006628 Pb\n0.107981 0.655993 0.001443 O\n0.389001 0.002693 0.346969 O\n0.884879 0.330785 0.002135 O\n0.612838 0.996329 0.671499 O\n0.687865 0.593847 0.969218 O\n0.824035 0.035453 0.404987 O\n0.324512 0.409059 0.028844 O\n0.175509 0.961953 0.598069 O\n0.755480 0.734282 0.478287 O\n0.740748 0.519696 0.266165 O\n0.241217 0.270712 0.523767 O\n0.266544 0.486801 0.731784 O\n0.881095 0.841429 0.829299 O\n0.617260 0.173717 0.162400 O\n0.108638 0.165636 0.179363 O\n0.391974 0.812477 0.840323 O\n0.966794 0.838214 0.245808 O\n0.532881 0.754150 0.160606 O\n0.026354 0.169758 0.748928 O\n0.474322 0.251576 0.832775 O\n0.811935 0.522430 0.706289 O\n0.689824 0.292824 0.475734 O\n0.193545 0.480588 0.290763 O\n0.304873 0.707201 0.518428 O\n",
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"formula_full": "Mg3 V6 Cd2 Cu3 Pb1 O24",
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{
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"structure_string": "Na2 Mn2 As2\n1.0\n4.132778 0.000000 0.000000\n0.000000 4.132778 0.000000\n0.000000 0.000000 7.002112\nNa Mn As\n2 2 2\ndirect\n0.500000 0.000000 0.643108 Na\n0.000000 0.500000 0.356892 Na\n0.500000 0.500000 0.000000 Mn\n0.000000 0.000000 0.000000 Mn\n0.500000 0.000000 0.204015 As\n0.000000 0.500000 0.795985 As\n",
"nsites": 6,
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"elements": [
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"Mn",
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],
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"density": 4.244530561695633,
"density_atomic": 0.05016930021987851,
"volume": 119.59505063263028,
"volume_molar": 12.00363715181711,
"formula_full": "Na2 Mn2 As2",
"formula_reduced": "NaMnAs",
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"updated_at": "2021-11-28T01:36:51.598000Z",
"spacegroup": 129
},
{
"id": "mp-771974",
"created_at": "2022-09-04T14:45:00.660235Z",
"structure_string": "Na12 Cr4 B4 As4 O28\n1.0\n0.085527 6.745267 5.362034\n0.085788 -6.745166 5.361909\n9.026643 -0.000225 -5.187273\nNa Cr B As O\n12 4 4 4 28\ndirect\n0.540211 0.290215 0.072514 Na\n0.040191 0.790190 0.072511 Na\n0.959809 0.209812 0.927509 Na\n0.459817 0.709821 0.927504 Na\n0.246562 0.246128 0.244067 Na\n0.746519 0.746088 0.244018 Na\n0.496118 0.996550 0.244049 Na\n0.996139 0.496539 0.244055 Na\n0.003887 0.503470 0.755969 Na\n0.503874 0.003475 0.755964 Na\n0.253454 0.253893 0.755962 Na\n0.753475 0.753892 0.755972 Na\n0.429765 0.679788 0.328262 Cr\n0.070272 0.820212 0.671753 Cr\n0.929727 0.179771 0.328196 Cr\n0.570255 0.320226 0.671799 Cr\n0.769740 0.019733 0.064392 B\n0.269753 0.519758 0.064420 B\n0.730234 0.480225 0.935568 B\n0.230263 0.980258 0.935594 B\n0.694349 0.444342 0.424148 As\n0.194330 0.944337 0.424137 As\n0.805656 0.055661 0.575855 As\n0.305655 0.555654 0.575864 As\n0.320307 0.070310 0.081069 O\n0.820198 0.570154 0.081074 O\n0.179731 0.429732 0.918908 O\n0.679772 0.929767 0.918859 O\n0.919909 0.169916 0.130440 O\n0.419891 0.669930 0.130439 O\n0.580066 0.330065 0.869527 O\n0.080120 0.830080 0.869577 O\n0.726267 0.976273 0.172610 O\n0.226282 0.476283 0.172622 O\n0.773745 0.523745 0.827397 O\n0.273723 0.023719 0.827381 O\n0.556835 0.306840 0.466411 O\n0.056820 0.806820 0.466404 O\n0.943169 0.193172 0.533598 O\n0.443174 0.693169 0.533599 O\n0.647500 0.897501 0.415697 O\n0.147483 0.397488 0.415716 O\n0.852503 0.602501 0.584311 O\n0.352485 0.102521 0.584292 O\n0.576509 0.523174 0.310031 O\n0.076473 0.023124 0.310007 O\n0.773166 0.326516 0.310014 O\n0.273173 0.826546 0.309990 O\n0.726813 0.173477 0.689968 O\n0.226845 0.673473 0.690025 O\n0.923490 0.976829 0.689975 O\n0.423494 0.476839 0.689976 O\n",
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"elements": [
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"B",
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"O"
],
"chemical_system": "As-B-Cr-Na-O",
"density": 3.2124569870659916,
"density_atomic": 0.07891470747163527,
"volume": 658.9392733755064,
"volume_molar": 7.6312020318450395,
"formula_full": "Na12 Cr4 B4 As4 O28",
"formula_reduced": "Na3CrBAsO7",
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"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -328.49712892,
"band_gap": 2.178,
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"total_magnetization": 0.0008831,
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"updated_at": "2021-11-28T01:36:50.327000Z",
"spacegroup": 11
},
{
"id": "mp-10670",
"created_at": "2022-09-04T14:45:00.684049Z",
"structure_string": "Ca3 Al2 Ge2\n1.0\n-2.063373 2.282004 9.332702\n2.063373 -2.282004 9.332702\n2.063373 2.282004 -9.332702\nCa Al Ge\n3 2 2\ndirect\n0.000000 0.000000 0.000000 Ca\n0.185673 0.685673 0.500000 Ca\n0.814327 0.314327 0.500000 Ca\n0.431886 0.431886 0.000000 Al\n0.568114 0.568114 0.000000 Al\n0.353906 0.853906 0.500000 Ge\n0.646094 0.146094 0.500000 Ge\n",
"nsites": 7,
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"elements": [
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"Al",
"Ge"
],
"chemical_system": "Al-Ca-Ge",
"density": 3.018055801660873,
"density_atomic": 0.03982323213075944,
"volume": 175.77679222559146,
"volume_molar": 15.12217978748265,
"formula_full": "Ca3 Al2 Ge2",
"formula_reduced": "Ca3(AlGe)2",
"formula_anonymous": "A2B2C3",
"energy": -26.3376445,
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"energy_above_hull": null,
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"energy_uncorrected": -26.3376445,
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"updated_at": "2021-11-28T01:36:48.865000Z",
"spacegroup": 71
}
]
}