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{
"id": "mp-562977",
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"structure_string": "Rb4 Nb4 S8 O36\n1.0\n5.254803 0.000000 0.000000\n0.000000 9.080042 0.000000\n0.000000 0.000000 17.674944\nRb Nb S O\n4 4 8 36\ndirect\n0.750000 0.671108 0.065020 Rb\n0.250000 0.171108 0.434980 Rb\n0.750000 0.828892 0.565020 Rb\n0.250000 0.328892 0.934980 Rb\n0.750000 0.579344 0.309675 Nb\n0.250000 0.079344 0.190325 Nb\n0.750000 0.920656 0.809675 Nb\n0.250000 0.420656 0.690325 Nb\n0.750000 0.977243 0.304857 S\n0.750000 0.369067 0.569576 S\n0.250000 0.630933 0.430424 S\n0.250000 0.022757 0.695143 S\n0.250000 0.869067 0.930424 S\n0.750000 0.130933 0.069576 S\n0.750000 0.522757 0.804857 S\n0.250000 0.477243 0.195143 S\n0.750000 0.521240 0.546571 O\n0.250000 0.757272 0.988888 O\n0.750000 0.101599 0.840420 O\n0.750000 0.978760 0.046571 O\n0.019495 0.936198 0.723071 O\n0.250000 0.168273 0.731329 O\n0.023055 0.662866 0.377799 O\n0.750000 0.668273 0.768671 O\n0.019495 0.563802 0.223071 O\n0.519495 0.436198 0.776929 O\n0.976945 0.337134 0.622201 O\n0.750000 0.257272 0.511112 O\n0.250000 0.742728 0.488888 O\n0.750000 0.979036 0.386789 O\n0.523055 0.162866 0.122201 O\n0.480505 0.936198 0.723071 O\n0.250000 0.331727 0.231329 O\n0.476945 0.662866 0.377799 O\n0.750000 0.831727 0.268671 O\n0.476945 0.837134 0.877799 O\n0.980505 0.063802 0.276929 O\n0.523055 0.337134 0.622201 O\n0.250000 0.020964 0.613211 O\n0.750000 0.242728 0.011112 O\n0.750000 0.398401 0.340420 O\n0.023055 0.837134 0.877799 O\n0.250000 0.478760 0.453429 O\n0.976945 0.162866 0.122201 O\n0.750000 0.520964 0.886789 O\n0.250000 0.479036 0.113211 O\n0.480505 0.563802 0.223071 O\n0.250000 0.601599 0.659580 O\n0.519495 0.063802 0.276929 O\n0.250000 0.021240 0.953429 O\n0.250000 0.898401 0.159580 O\n0.980505 0.436198 0.776929 O\n",
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"updated_at": "2021-11-28T01:34:23.300000Z",
"spacegroup": 62
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{
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"created_at": "2022-09-04T14:39:47.372405Z",
"structure_string": "Zn4 Fe8 O16\n1.0\n5.057205 0.003738 0.017674\n0.004309 5.896708 0.007580\n0.034942 0.014310 10.232492\nZn Fe O\n4 8 16\ndirect\n0.855582 0.250116 0.750932 Zn\n0.148999 0.750328 0.250137 Zn\n0.537893 0.250395 0.249931 Zn\n0.470737 0.749699 0.749973 Zn\n0.509220 0.750065 0.486568 Fe\n0.509730 0.749901 0.011610 Fe\n0.490568 0.250333 0.515308 Fe\n0.489490 0.249947 0.987180 Fe\n0.999572 0.502567 0.499820 Fe\n0.999378 0.999496 0.000592 Fe\n0.999799 0.997279 0.499579 Fe\n0.000571 0.500658 0.000705 Fe\n0.845358 0.750413 0.393332 O\n0.845841 0.749618 0.107362 O\n0.149479 0.249379 0.606659 O\n0.150641 0.250352 0.893554 O\n0.199677 0.749572 0.596975 O\n0.201910 0.750147 0.902120 O\n0.798628 0.250124 0.403080 O\n0.799229 0.249810 0.097413 O\n0.663923 0.509596 0.612056 O\n0.661282 0.999839 0.890150 O\n0.335472 0.994478 0.386588 O\n0.338630 0.498568 0.109733 O\n0.336394 0.505086 0.387299 O\n0.339108 0.000001 0.109368 O\n0.662571 0.990703 0.611376 O\n0.660316 0.501532 0.890597 O\n",
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"formula_full": "Zn4 Fe8 O16",
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"spacegroup": 6
},
{
"id": "mp-753742",
"created_at": "2022-09-04T14:39:47.375635Z",
"structure_string": "Li4 Mn4 O2 F12\n1.0\n3.287413 4.078696 -0.022516\n-3.287148 4.078482 0.022681\n-3.187958 0.000084 10.715679\nLi Mn O F\n4 4 2 12\ndirect\n0.445997 0.921580 0.706041 Li\n0.078356 0.553999 0.206045 Li\n0.093647 0.502201 0.790138 Li\n0.497596 0.906414 0.290129 Li\n0.108406 0.607080 0.499179 Mn\n0.657900 0.389041 0.940704 Mn\n0.393075 0.891436 0.999236 Mn\n0.611002 0.341977 0.440833 Mn\n0.324721 0.625015 0.920316 O\n0.374994 0.675340 0.420323 O\n0.225316 0.690882 0.657181 F\n0.868575 0.430393 0.577197 F\n0.736466 0.621678 0.801707 F\n0.309130 0.774658 0.157157 F\n0.569837 0.131304 0.077204 F\n0.425127 0.128360 0.843580 F\n0.398200 0.210770 0.567265 F\n0.991753 0.149321 0.946505 F\n0.378316 0.263560 0.301811 F\n0.871501 0.575138 0.343572 F\n0.789333 0.601566 0.067213 F\n0.850750 0.008292 0.446666 F\n",
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"elements": [
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],
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"density": 2.938828863634342,
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"volume": 286.75253704538017,
"volume_molar": 7.849382460792699,
"formula_full": "Li4 Mn4 O2 F12",
"formula_reduced": "Li2Mn2OF6",
"formula_anonymous": "AB2C2D6",
"energy": -138.09007073,
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"updated_at": "2021-11-28T01:34:41.521000Z",
"spacegroup": 9
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{
"id": "mp-1216597",
"created_at": "2022-09-04T14:39:47.377808Z",
"structure_string": "U2 Si3 Os1\n1.0\n0.000000 0.000000 -3.678478\n-2.093157 -3.625006 0.000000\n-6.140140 3.544569 0.000000\nU Si Os\n2 3 1\ndirect\n0.000000 0.999972 0.005848 U\n0.000000 0.500013 0.495268 U\n0.500000 0.499931 0.830237 Si\n0.500000 0.499948 0.159536 Si\n0.500000 0.000030 0.675080 Si\n0.500000 0.999906 0.334031 Os\n",
"nsites": 6,
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"elements": [
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"Si",
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],
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"density": 11.416465394259923,
"density_atomic": 0.05496136053071021,
"volume": 109.16760324096126,
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"formula_full": "U2 Si3 Os1",
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},
{
"id": "mp-1183289",
"created_at": "2022-09-04T14:39:47.386199Z",
"structure_string": "Ba1 Sc1 O3\n1.0\n4.219697 0.000000 0.000000\n0.000000 4.219697 0.000000\n0.000000 0.000000 4.219697\nBa Sc O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Ba\n0.500000 0.500000 0.500000 Sc\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
"nsites": 5,
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],
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"density": 5.089365179865764,
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"volume": 75.13526132667413,
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{
"id": "mp-6637",
"created_at": "2022-09-04T14:39:47.388248Z",
"structure_string": "Mn2 Ag8 Sb4 S12\n1.0\n8.011265 0.000000 0.000000\n0.000000 6.732857 0.000000\n0.000000 6.436551 10.679385\nMn Ag Sb S\n2 8 4 12\ndirect\n0.500000 0.500000 0.500000 Mn\n0.000000 0.500000 0.000000 Mn\n0.967700 0.766228 0.472385 Ag\n0.532300 0.766228 0.972385 Ag\n0.032300 0.233772 0.527615 Ag\n0.703730 0.251726 0.817005 Ag\n0.203730 0.748274 0.682995 Ag\n0.296270 0.748274 0.182995 Ag\n0.796270 0.251726 0.317005 Ag\n0.467700 0.233772 0.027615 Ag\n0.149683 0.161711 0.811364 Sb\n0.350317 0.161711 0.311364 Sb\n0.850317 0.838289 0.188636 Sb\n0.649683 0.838289 0.688636 Sb\n0.907044 0.596510 0.780603 S\n0.741891 0.237531 0.105736 S\n0.407044 0.403490 0.719397 S\n0.092956 0.403490 0.219397 S\n0.592956 0.596510 0.280603 S\n0.174568 0.156750 0.013965 S\n0.674568 0.843250 0.486035 S\n0.825432 0.843250 0.986035 S\n0.325432 0.156750 0.513965 S\n0.758109 0.237531 0.605736 S\n0.258109 0.762469 0.894264 S\n0.241891 0.762469 0.394264 S\n",
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{
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"created_at": "2022-09-04T14:39:47.432369Z",
"structure_string": "Sm8 P8 S32\n1.0\n-5.474916 5.474916 9.655942\n5.474916 -5.474916 9.655942\n5.474916 5.474916 -9.655942\nSm P S\n8 8 32\ndirect\n0.000000 0.000000 0.000000 Sm\n0.750000 0.250000 0.500000 Sm\n0.250000 0.750000 0.500000 Sm\n0.500000 0.500000 0.000000 Sm\n0.750000 0.750000 0.000000 Sm\n0.500000 0.000000 0.500000 Sm\n0.000000 0.500000 0.500000 Sm\n0.250000 0.250000 0.000000 Sm\n0.125000 0.412675 0.787675 P\n0.125000 0.912675 0.287675 P\n0.662675 0.875000 0.287675 P\n0.587325 0.375000 0.712325 P\n0.625000 0.837325 0.712325 P\n0.625000 0.337325 0.212325 P\n0.087325 0.375000 0.212325 P\n0.162675 0.875000 0.787675 P\n0.487236 0.213512 0.454569 S\n0.758943 0.032667 0.545431 S\n0.782667 0.737236 0.773724 S\n0.963512 0.008943 0.226276 S\n0.491057 0.536488 0.773724 S\n0.762764 0.717333 0.226276 S\n0.286488 0.012764 0.545431 S\n0.467333 0.741057 0.454569 S\n0.278667 0.465761 0.317420 S\n0.215761 0.398341 0.687094 S\n0.711247 0.528667 0.312906 S\n0.971333 0.788753 0.687094 S\n0.101659 0.284239 0.312906 S\n0.538753 0.351659 0.317420 S\n0.034239 0.221333 0.682580 S\n0.148341 0.961247 0.682580 S\n0.471333 0.784239 0.182580 S\n0.534239 0.851659 0.812906 S\n0.038753 0.721333 0.187094 S\n0.778667 0.461247 0.812906 S\n0.648341 0.965761 0.187094 S\n0.211247 0.898341 0.182580 S\n0.715761 0.028667 0.817420 S\n0.601659 0.288753 0.817420 S\n0.991057 0.217333 0.954569 S\n0.967333 0.512764 0.726276 S\n0.786488 0.241057 0.273724 S\n0.258943 0.713512 0.726276 S\n0.987236 0.532667 0.273724 S\n0.463512 0.237236 0.954569 S\n0.282667 0.508943 0.045431 S\n0.262764 0.036488 0.045431 S\n",
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"formula_full": "Sm8 P8 S32",
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{
"id": "mp-774946",
"created_at": "2022-09-04T14:39:47.396780Z",
"structure_string": "Li8 V12 Sn4 O32\n1.0\n8.568837 0.000000 0.000000\n0.000000 8.585292 0.000000\n0.000000 0.000000 8.588938\nLi V Sn O\n8 12 4 32\ndirect\n0.625389 0.374690 0.874412 Li\n0.501363 0.996777 0.001853 Li\n0.498637 0.496777 0.498147 Li\n0.374611 0.874690 0.625588 Li\n0.125389 0.125310 0.125588 Li\n0.001363 0.503223 0.998147 Li\n0.998637 0.003223 0.501853 Li\n0.874611 0.625310 0.374412 Li\n0.636736 0.625597 0.127562 V\n0.635629 0.858681 0.371572 V\n0.625530 0.131047 0.632417 V\n0.374470 0.631047 0.867583 V\n0.364371 0.358681 0.128428 V\n0.363264 0.125597 0.372438 V\n0.136736 0.874403 0.872438 V\n0.135629 0.641319 0.628428 V\n0.125530 0.368953 0.367583 V\n0.874470 0.868953 0.132417 V\n0.864371 0.141319 0.871572 V\n0.863264 0.374403 0.627562 V\n0.745390 0.246973 0.251178 Sn\n0.254610 0.746973 0.248822 Sn\n0.245390 0.253027 0.748822 Sn\n0.754610 0.753027 0.751178 Sn\n0.638897 0.357357 0.624771 O\n0.650186 0.118130 0.864852 O\n0.635982 0.865127 0.143934 O\n0.619025 0.646851 0.362590 O\n0.624462 0.884617 0.609552 O\n0.610179 0.109354 0.386506 O\n0.609114 0.383962 0.122400 O\n0.616658 0.621350 0.884298 O\n0.383342 0.121350 0.615702 O\n0.390886 0.883962 0.377600 O\n0.389821 0.609354 0.113494 O\n0.375538 0.384617 0.890448 O\n0.380975 0.146851 0.137410 O\n0.364018 0.365127 0.356066 O\n0.349814 0.618130 0.635148 O\n0.361103 0.857357 0.875229 O\n0.138897 0.142643 0.375229 O\n0.150186 0.381870 0.135148 O\n0.135982 0.634873 0.856066 O\n0.119025 0.853149 0.637410 O\n0.124462 0.615383 0.390448 O\n0.110179 0.390646 0.613494 O\n0.109114 0.116038 0.877600 O\n0.116658 0.878650 0.115702 O\n0.883342 0.378650 0.384298 O\n0.890886 0.616038 0.622400 O\n0.889821 0.890646 0.886506 O\n0.875538 0.115383 0.109552 O\n0.880975 0.353149 0.862590 O\n0.864018 0.134873 0.643934 O\n0.849814 0.881870 0.364852 O\n0.861103 0.642643 0.124771 O\n",
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{
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{
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}