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{
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{
"id": "mp-1183253",
"created_at": "2022-09-04T14:42:51.379617Z",
"structure_string": "Ba4 Fe4 O10\n1.0\n-0.000123 4.030061 4.029767\n-0.000127 -4.030060 4.029766\n8.260581 0.000004 4.029512\nBa Fe O\n4 4 10\ndirect\n0.000002 0.000002 0.000000 Ba\n0.499999 0.499999 0.999999 Ba\n0.750004 0.750000 0.500001 Ba\n0.249995 0.249999 0.500001 Ba\n0.866028 0.366007 0.267979 Fe\n0.133995 0.634000 0.731995 Fe\n0.365975 0.865995 0.268018 Fe\n0.633996 0.133995 0.732010 Fe\n0.250000 0.749999 0.500001 O\n0.750001 0.250002 0.499995 O\n0.135768 0.635768 0.228339 O\n0.635768 0.135768 0.228339 O\n0.864230 0.364231 0.771662 O\n0.364231 0.864231 0.771662 O\n0.135774 0.135773 0.228342 O\n0.635774 0.635774 0.228342 O\n0.864224 0.864226 0.771660 O\n0.364225 0.364225 0.771660 O\n",
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{
"id": "mp-18780",
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"structure_string": "K4 W2 O8\n1.0\n3.145247 6.304984 0.000000\n-3.145247 6.304984 0.000000\n0.000000 3.395406 6.908547\nK W O\n4 2 8\ndirect\n0.507117 0.507117 0.767092 K\n0.492883 0.492883 0.232908 K\n0.156172 0.156172 0.251742 K\n0.843828 0.843828 0.748258 K\n0.176122 0.176122 0.771058 W\n0.823878 0.823878 0.228942 W\n0.379234 0.906445 0.922283 O\n0.093555 0.620766 0.077717 O\n0.620766 0.093555 0.077717 O\n0.906445 0.379234 0.922283 O\n0.911748 0.911748 0.363706 O\n0.088252 0.088252 0.636294 O\n0.334214 0.334214 0.612167 O\n0.665786 0.665786 0.387833 O\n",
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"updated_at": "2021-11-28T01:35:51.729000Z",
"spacegroup": 12
},
{
"id": "mp-1259020",
"created_at": "2022-09-04T14:42:50.738884Z",
"structure_string": "Na17 Zr12 Si11 P7 O72\n1.0\n7.950864 0.052190 4.968103\n2.750639 7.558365 5.012235\n0.006242 0.167927 28.520169\nNa Zr Si P O\n17 12 11 7 72\ndirect\n0.282292 0.449676 0.228889 Na\n0.748509 0.123409 0.132030 Na\n0.248869 0.890980 0.201051 Na\n0.680211 0.249743 0.303287 Na\n0.813889 0.589920 0.084744 Na\n0.746626 0.109226 0.459487 Na\n0.313603 0.450393 0.556664 Na\n0.250962 0.891698 0.534400 Na\n0.670559 0.244438 0.640597 Na\n0.825087 0.581333 0.417155 Na\n0.190431 0.832322 0.347108 Na\n0.750118 0.119435 0.795250 Na\n0.299434 0.448315 0.892854 Na\n0.249930 0.901250 0.875213 Na\n0.830442 0.160375 0.986938 Na\n0.780789 0.571480 0.757236 Na\n0.169318 0.837671 0.681820 Na\n0.148861 0.145088 0.045010 Zr\n0.353004 0.364726 0.115599 Zr\n0.143959 0.150693 0.379589 Zr\n0.349178 0.363329 0.450483 Zr\n0.641212 0.657872 0.216905 Zr\n0.147846 0.147957 0.711817 Zr\n0.853318 0.848693 0.281335 Zr\n0.354423 0.365660 0.781446 Zr\n0.645273 0.653920 0.549635 Zr\n0.855634 0.847153 0.615356 Zr\n0.645455 0.647604 0.885844 Zr\n0.850465 0.852081 0.947493 Zr\n0.036278 0.753438 0.156600 Si\n0.456712 0.032399 0.248413 Si\n0.746060 0.460499 0.014437 Si\n0.246588 0.547158 0.318886 Si\n0.039003 0.753862 0.490193 Si\n0.458057 0.026429 0.582617 Si\n0.745977 0.460310 0.347521 Si\n0.251971 0.544363 0.650470 Si\n0.039460 0.750768 0.824140 Si\n0.458837 0.030774 0.914528 Si\n0.753155 0.455171 0.678894 Si\n0.543842 0.976274 0.080661 P\n0.961421 0.257308 0.174282 P\n0.539205 0.972980 0.414324 P\n0.960177 0.251794 0.510001 P\n0.242257 0.546362 0.986119 P\n0.537322 0.966292 0.750128 P\n0.959768 0.253100 0.842577 P\n0.148975 0.244015 0.161869 O\n0.287007 0.497276 0.038799 O\n0.068185 0.932173 0.100640 O\n0.550187 0.127225 0.085940 O\n0.190741 0.568801 0.145979 O\n0.045525 0.753891 0.212987 O\n0.300733 0.065162 0.309551 O\n0.424136 0.214234 0.191431 O\n0.575920 0.431009 0.075501 O\n0.203485 0.381339 0.331685 O\n0.074898 0.735956 0.310596 O\n0.360094 0.027200 0.078980 O\n0.654886 0.984300 0.246510 O\n0.148715 0.237209 0.497224 O\n0.917044 0.274045 0.024035 O\n0.785150 0.628583 0.001791 O\n0.422368 0.562781 0.257443 O\n0.280385 0.513648 0.375292 O\n0.571279 0.800863 0.134882 O\n0.073765 0.920675 0.428381 O\n0.701000 0.940218 0.023951 O\n0.538654 0.130241 0.418428 O\n0.192328 0.564391 0.483092 O\n0.048372 0.772683 0.542627 O\n0.959054 0.255468 0.120657 O\n0.813098 0.432624 0.184958 O\n0.445675 0.870144 0.245122 O\n0.298373 0.054675 0.644024 O\n0.918898 0.097132 0.231354 O\n0.430002 0.208206 0.525303 O\n0.710571 0.497379 0.290730 O\n0.574457 0.428531 0.408110 O\n0.211750 0.376296 0.663271 O\n0.082293 0.733795 0.642045 O\n0.838474 0.762982 0.170791 O\n0.352430 0.011424 0.417843 O\n0.651829 0.977853 0.583862 O\n0.144379 0.251855 0.827789 O\n0.916715 0.276272 0.358361 O\n0.782913 0.628362 0.336659 O\n0.427203 0.559486 0.588380 O\n0.292206 0.511016 0.705464 O\n0.585311 0.796541 0.465810 O\n0.064799 0.923414 0.764010 O\n0.685863 0.951418 0.354594 O\n0.537472 0.125377 0.752978 O\n0.199262 0.567286 0.813885 O\n0.046290 0.764445 0.878236 O\n0.960435 0.236426 0.458410 O\n0.817378 0.434375 0.515474 O\n0.450201 0.866465 0.576926 O\n0.303004 0.074922 0.973686 O\n0.909465 0.101258 0.569458 O\n0.431481 0.210530 0.856627 O\n0.713624 0.489381 0.623515 O\n0.582448 0.427409 0.740430 O\n0.202306 0.392921 0.994808 O\n0.074899 0.719244 0.981511 O\n0.840397 0.760755 0.506183 O\n0.353249 0.009162 0.750577 O\n0.656135 0.984091 0.913753 O\n0.921764 0.270631 0.690536 O\n0.794400 0.621485 0.667069 O\n0.400665 0.575704 0.926301 O\n0.573329 0.792483 0.803639 O\n0.690271 0.935351 0.692240 O\n0.956953 0.237678 0.791600 O\n0.806625 0.428162 0.851657 O\n0.458816 0.867248 0.909180 O\n0.928609 0.091864 0.901397 O\n0.711174 0.484673 0.959480 O\n0.844738 0.745365 0.841568 O\n",
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"volume": 1705.2103778079168,
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"formula_full": "Na17 Zr12 Si11 P7 O72",
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{
"id": "mp-771143",
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"structure_string": "Na12 Ni4 B4 S4 O28\n1.0\n0.053720 6.762146 5.268988\n0.053545 -6.762191 5.269041\n8.915452 0.000149 -5.154623\nNa Ni B S O\n12 4 4 4 28\ndirect\n0.530429 0.280440 0.062553 Na\n0.030426 0.780422 0.062521 Na\n0.969568 0.219552 0.937453 Na\n0.469562 0.719557 0.937462 Na\n0.738165 0.745285 0.240660 Na\n0.238215 0.245301 0.240659 Na\n0.495300 0.988165 0.240667 Na\n0.995282 0.488184 0.240641 Na\n0.004671 0.511803 0.759298 Na\n0.504732 0.011792 0.759352 Na\n0.761808 0.754698 0.759324 Na\n0.261779 0.254693 0.759317 Na\n0.427328 0.677281 0.335851 Ni\n0.072717 0.822900 0.664424 Ni\n0.927218 0.177383 0.335607 Ni\n0.572736 0.322616 0.664368 Ni\n0.775028 0.025003 0.067035 B\n0.275027 0.525025 0.067091 B\n0.724964 0.474972 0.932950 B\n0.225005 0.974999 0.932950 B\n0.692856 0.442825 0.420336 S\n0.192857 0.942872 0.420331 S\n0.807146 0.057164 0.579632 S\n0.307090 0.557087 0.579620 S\n0.311948 0.061924 0.083676 O\n0.811937 0.561940 0.083663 O\n0.188068 0.438083 0.916348 O\n0.688061 0.938041 0.916316 O\n0.927810 0.177786 0.139402 O\n0.427860 0.677815 0.139539 O\n0.572202 0.322199 0.860589 O\n0.072160 0.822214 0.860515 O\n0.720435 0.970434 0.167137 O\n0.220435 0.470450 0.167210 O\n0.779543 0.529548 0.832854 O\n0.279640 0.029619 0.832872 O\n0.571185 0.321041 0.456770 O\n0.071146 0.821121 0.456765 O\n0.928825 0.178937 0.543195 O\n0.428852 0.678888 0.543237 O\n0.664875 0.914873 0.438550 O\n0.164855 0.414843 0.438526 O\n0.835158 0.585143 0.561438 O\n0.335143 0.085150 0.561450 O\n0.590975 0.517762 0.327666 O\n0.091001 0.017834 0.327667 O\n0.767811 0.341058 0.327602 O\n0.267846 0.841082 0.327638 O\n0.732171 0.158920 0.672356 O\n0.232139 0.658913 0.672325 O\n0.909026 0.982225 0.672311 O\n0.408983 0.482139 0.672282 O\n",
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{
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"structure_string": "Na12 Si8 P4 O32\n1.0\n7.184350 0.000000 0.000000\n0.000000 10.851815 0.000000\n0.000000 0.000000 12.306604\nNa Si P O\n12 8 4 32\ndirect\n0.050140 0.222224 0.347606 Na\n0.949860 0.722224 0.152394 Na\n0.703146 0.212998 0.879158 Na\n0.357496 0.717334 0.316450 Na\n0.796854 0.787002 0.379158 Na\n0.857496 0.782666 0.683550 Na\n0.449860 0.777776 0.847606 Na\n0.142504 0.282666 0.816450 Na\n0.203146 0.287002 0.120842 Na\n0.296854 0.712998 0.620842 Na\n0.642504 0.217334 0.183550 Na\n0.550140 0.277776 0.652394 Na\n0.528741 0.958829 0.590473 Si\n0.110179 0.612069 0.867908 Si\n0.971259 0.041171 0.090473 Si\n0.889821 0.112069 0.632092 Si\n0.389821 0.387931 0.367908 Si\n0.471259 0.458829 0.909527 Si\n0.028741 0.541171 0.409527 Si\n0.610179 0.887931 0.132092 Si\n0.636324 0.496399 0.471165 P\n0.363676 0.996399 0.028835 P\n0.136324 0.003601 0.528835 P\n0.863676 0.503601 0.971165 P\n0.950815 0.133303 0.191225 O\n0.422194 0.403287 0.032580 O\n0.577806 0.903287 0.467420 O\n0.049185 0.633303 0.308775 O\n0.922194 0.096713 0.967420 O\n0.169473 0.956399 0.085693 O\n0.403866 0.821721 0.476578 O\n0.506874 0.524959 0.359306 O\n0.614146 0.786419 0.223401 O\n0.175293 0.420898 0.403382 O\n0.385854 0.286419 0.276599 O\n0.450815 0.366697 0.808775 O\n0.830527 0.456399 0.414307 O\n0.096134 0.178279 0.976578 O\n0.077806 0.596713 0.532580 O\n0.675293 0.079102 0.596618 O\n0.330527 0.043601 0.585693 O\n0.527993 0.357550 0.478238 O\n0.596134 0.321721 0.023422 O\n0.824707 0.920898 0.096618 O\n0.903866 0.678279 0.523422 O\n0.885854 0.213581 0.723401 O\n0.027993 0.142450 0.521762 O\n0.669473 0.543601 0.914307 O\n0.324707 0.579102 0.903382 O\n0.006874 0.975041 0.640694 O\n0.114146 0.713581 0.776599 O\n0.549185 0.866697 0.691225 O\n0.472007 0.857550 0.021762 O\n0.493126 0.024959 0.140694 O\n0.972007 0.642450 0.978238 O\n0.993126 0.475041 0.859306 O\n",
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},
{
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"structure_string": "K2 Nd2 Sn2 W2 O12\n1.0\n6.060968 0.000000 0.000000\n-0.000000 6.060968 0.000000\n0.000000 0.000000 8.543494\nK Nd Sn W O\n2 2 2 2 12\ndirect\n-0.000000 -0.000000 0.750000 K\n-0.000000 -0.000000 0.250000 K\n-0.000000 0.500000 -0.000000 Nd\n0.500000 0.000000 0.500000 Nd\n0.500000 0.500000 0.250000 Sn\n0.500000 0.500000 0.750000 Sn\n0.000000 0.500000 0.500000 W\n0.500000 0.000000 0.000000 W\n0.764854 0.278680 0.500000 O\n0.721320 0.235146 -0.000000 O\n0.235146 0.721320 0.500000 O\n0.278680 0.764854 0.000000 O\n0.000000 0.500000 0.272227 O\n0.500000 0.000000 0.227773 O\n0.764854 0.721320 0.500000 O\n0.235146 0.278680 0.500000 O\n0.721320 0.764854 -0.000000 O\n0.278680 0.235146 0.000000 O\n-0.000000 0.500000 0.727773 O\n0.500000 0.000000 0.772227 O\n",
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{
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"structure_string": "Ba2 Sr2 Sm2 Sb2 O12\n1.0\n6.028732 0.006091 0.013349\n0.009331 6.033923 -0.015282\n0.022770 -0.017978 8.519310\nBa Sr Sm Sb O\n2 2 2 2 12\ndirect\n0.996176 0.017125 0.249926 Ba\n0.003824 0.982875 0.750074 Ba\n0.504514 0.528308 0.252034 Sr\n0.495486 0.471692 0.747966 Sr\n0.500000 -0.000000 -0.000000 Sm\n0.000000 0.500000 0.500000 Sm\n0.000000 0.500000 -0.000000 Sb\n0.500000 -0.000000 0.500000 Sb\n0.207980 0.241200 0.968878 O\n0.300678 0.733729 0.536784 O\n0.792020 0.758800 0.031122 O\n0.699322 0.266271 0.463216 O\n0.261483 0.703760 0.960743 O\n0.240331 0.207865 0.524238 O\n0.738517 0.296240 0.039257 O\n0.759669 0.792135 0.475762 O\n0.447890 0.969523 0.267030 O\n0.072738 0.499847 0.232411 O\n0.552110 0.030477 0.732970 O\n0.927262 0.500153 0.767589 O\n",
"nsites": 20,
"nelements": 5,
"elements": [
"Ba",
"Sr",
"Sm",
"Sb",
"O"
],
"chemical_system": "Ba-O-Sb-Sm-Sr",
"density": 6.355586422219469,
"density_atomic": 0.06453649990907749,
"volume": 309.90214883325064,
"volume_molar": 9.331371810501524,
"formula_full": "Ba2 Sr2 Sm2 Sb2 O12",
"formula_reduced": "BaSrSmSbO6",
"formula_anonymous": "ABCDE6",
"energy": -145.02234596,
"energy_per_atom": -7.251117298,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -136.77834596,
"band_gap": 3.6073,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:50.286000Z",
"spacegroup": 2
},
{
"id": "mp-1214404",
"created_at": "2022-09-04T14:42:22.549573Z",
"structure_string": "Ba4 Ni4 P8 O28\n1.0\n-4.628848 -7.316704 1.615655\n5.277633 -0.093526 7.568425\n-5.408047 -0.123158 7.802723\nBa Ni P O\n4 4 8 28\ndirect\n0.278870 0.823315 0.241851 Ba\n0.278836 0.323344 0.741861 Ba\n0.721124 0.676676 0.258161 Ba\n0.721143 0.176643 0.758159 Ba\n0.879883 0.981530 0.420310 Ni\n0.120173 0.518543 0.079756 Ni\n0.879193 0.481293 0.920560 Ni\n0.120713 0.018754 0.579447 Ni\n0.770217 0.089803 0.128342 P\n0.770251 0.589991 0.628314 P\n0.229823 0.410168 0.371664 P\n0.229729 0.910016 0.871668 P\n0.697503 0.252680 0.349036 P\n0.697689 0.753012 0.848878 P\n0.302569 0.247324 0.150931 P\n0.302232 0.746982 0.651121 P\n0.651864 0.966415 0.113354 O\n0.651991 0.466721 0.613132 O\n0.348135 0.533539 0.386688 O\n0.347953 0.033246 0.886916 O\n0.881631 0.513075 0.697496 O\n0.881792 0.013064 0.197408 O\n0.118363 0.986939 0.802492 O\n0.118330 0.486930 0.302535 O\n0.220742 0.840128 0.552427 O\n0.220730 0.340155 0.052460 O\n0.779252 0.659914 0.947524 O\n0.779293 0.159832 0.447546 O\n0.892257 0.253310 0.948671 O\n0.892382 0.753498 0.448702 O\n0.107731 0.246677 0.551339 O\n0.107545 0.746510 0.051256 O\n0.849532 0.417199 0.173346 O\n0.849919 0.917457 0.673201 O\n0.150538 0.082805 0.326644 O\n0.150009 0.582566 0.826826 O\n0.631579 0.138124 0.275630 O\n0.631763 0.638508 0.775454 O\n0.368496 0.361893 0.224365 O\n0.368221 0.861482 0.724539 O\n0.465592 0.213685 0.037440 O\n0.465049 0.713121 0.537651 O\n0.534565 0.286346 0.462562 O\n0.534797 0.786786 0.962335 O\n",
"nsites": 44,
"nelements": 4,
"elements": [
"Ba",
"Ni",
"P",
"O"
],
"chemical_system": "Ba-Ni-O-P",
"density": 4.109479309462766,
"density_atomic": 0.0735819416351458,
"volume": 597.9728044983224,
"volume_molar": 8.184264543956496,
"formula_full": "Ba4 Ni4 P8 O28",
"formula_reduced": "BaNiP2O7",
"formula_anonymous": "ABC2D7",
"energy": -333.23142616,
"energy_per_atom": -7.573441503636364,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -303.83142616,
"band_gap": 3.3322000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:43.938000Z",
"spacegroup": 2
}
]
}