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{
"id": "mp-1188061",
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"structure_string": "Zr6 Sn2\n1.0\n3.160878 -5.474801 0.000000\n3.160878 5.474801 0.000000\n0.000000 0.000000 5.211914\nZr Sn\n6 2\ndirect\n0.167635 0.335271 0.250000 Zr\n0.664729 0.832365 0.250000 Zr\n0.167635 0.832365 0.250000 Zr\n0.832365 0.664729 0.750000 Zr\n0.335271 0.167635 0.750000 Zr\n0.832365 0.167635 0.750000 Zr\n0.333333 0.666667 0.750000 Sn\n0.666667 0.333333 0.250000 Sn\n",
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{
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"structure_string": "Pr24 S24 Cl24\n1.0\n6.913408 0.000000 0.000000\n0.000000 7.019023 0.000000\n0.000000 0.000000 41.535192\nPr S Cl\n24 24 24\ndirect\n0.199537 0.729477 0.166879 Pr\n0.800463 0.270523 0.833121 Pr\n0.800463 0.270523 0.666879 Pr\n0.800463 0.229477 0.333121 Pr\n0.199537 0.729477 0.333121 Pr\n0.199537 0.770523 0.666879 Pr\n0.199537 0.770523 0.833121 Pr\n0.800463 0.229477 0.166879 Pr\n0.787693 0.250000 0.000000 Pr\n0.212307 0.750000 0.000000 Pr\n0.212307 0.750000 0.500000 Pr\n0.787693 0.250000 0.500000 Pr\n0.196330 0.301453 0.083862 Pr\n0.803670 0.698547 0.916138 Pr\n0.803670 0.698547 0.583862 Pr\n0.803670 0.801453 0.416138 Pr\n0.196330 0.301453 0.416138 Pr\n0.196330 0.198547 0.583862 Pr\n0.196330 0.198547 0.916138 Pr\n0.803670 0.801453 0.083862 Pr\n0.192694 0.287029 0.250000 Pr\n0.807306 0.712971 0.750000 Pr\n0.807306 0.787029 0.250000 Pr\n0.192694 0.212971 0.750000 Pr\n0.030227 0.036551 0.041833 S\n0.969773 0.963449 0.958167 S\n0.969773 0.963449 0.541833 S\n0.969773 0.536551 0.458167 S\n0.030227 0.036551 0.458167 S\n0.030227 0.463449 0.541833 S\n0.030227 0.463449 0.958167 S\n0.969773 0.536551 0.041833 S\n0.043818 0.010843 0.126837 S\n0.956182 0.989157 0.873163 S\n0.956182 0.989157 0.626837 S\n0.956182 0.510843 0.373163 S\n0.043818 0.010843 0.373163 S\n0.043818 0.489157 0.626837 S\n0.043818 0.489157 0.873163 S\n0.956182 0.510843 0.126837 S\n0.034283 0.011060 0.209141 S\n0.965717 0.988940 0.790859 S\n0.965717 0.988940 0.709141 S\n0.965717 0.511060 0.290859 S\n0.034283 0.011060 0.290859 S\n0.034283 0.488940 0.709141 S\n0.034283 0.488940 0.790859 S\n0.965717 0.511060 0.209141 S\n0.553646 0.128615 0.114427 Cl\n0.446354 0.871385 0.885573 Cl\n0.446354 0.871385 0.614427 Cl\n0.446354 0.628615 0.385573 Cl\n0.553646 0.128615 0.385573 Cl\n0.553646 0.371385 0.614427 Cl\n0.553646 0.371385 0.885573 Cl\n0.446354 0.628615 0.114427 Cl\n0.458275 0.415233 0.200038 Cl\n0.541725 0.584767 0.799962 Cl\n0.541725 0.584767 0.700038 Cl\n0.541725 0.915233 0.299962 Cl\n0.458275 0.415233 0.299962 Cl\n0.458275 0.084767 0.700038 Cl\n0.458275 0.084767 0.799962 Cl\n0.541725 0.915233 0.200038 Cl\n0.460745 0.414109 0.036110 Cl\n0.539255 0.585891 0.963890 Cl\n0.539255 0.585891 0.536110 Cl\n0.539255 0.914109 0.463890 Cl\n0.460745 0.414109 0.463890 Cl\n0.460745 0.085891 0.536110 Cl\n0.460745 0.085891 0.963890 Cl\n0.539255 0.914109 0.036110 Cl\n",
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"elements": [
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"formula_full": "Pr24 S24 Cl24",
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"spacegroup": 57
},
{
"id": "mp-1047018",
"created_at": "2022-09-04T14:48:15.132193Z",
"structure_string": "Ca4 Bi4 As4 O20\n1.0\n7.098626 0.000000 0.000000\n0.000000 7.345222 0.000000\n0.000000 0.000000 9.436260\nCa Bi As O\n4 4 4 20\ndirect\n0.004910 0.690879 0.659600 Ca\n0.495090 0.309121 0.159600 Ca\n0.995090 0.190879 0.840400 Ca\n0.504910 0.809121 0.340400 Ca\n0.263416 0.722614 0.987356 Bi\n0.236584 0.277386 0.487356 Bi\n0.736584 0.222614 0.512644 Bi\n0.763416 0.777386 0.012644 Bi\n0.448971 0.141084 0.828440 As\n0.051029 0.858916 0.328440 As\n0.551029 0.641084 0.671560 As\n0.948971 0.358916 0.171560 As\n0.473414 0.956381 0.945331 O\n0.026586 0.043619 0.445331 O\n0.526586 0.456381 0.554669 O\n0.973414 0.543619 0.054669 O\n0.343777 0.302729 0.933270 O\n0.156223 0.697271 0.433270 O\n0.656223 0.802729 0.566730 O\n0.843777 0.197271 0.066730 O\n0.672222 0.178062 0.765906 O\n0.827778 0.821938 0.265906 O\n0.327778 0.678062 0.734094 O\n0.172222 0.321938 0.234094 O\n0.290175 0.101394 0.693525 O\n0.209825 0.898606 0.193525 O\n0.709825 0.601394 0.806475 O\n0.790175 0.398606 0.306475 O\n0.014702 0.872495 0.870405 O\n0.485298 0.127505 0.370405 O\n0.985298 0.372495 0.629595 O\n0.514702 0.627505 0.129595 O\n",
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"volume": 492.0158804056807,
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"formula_full": "Ca4 Bi4 As4 O20",
"formula_reduced": "CaBiAsO5",
"formula_anonymous": "ABCD5",
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"spacegroup": 19
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{
"id": "mp-1840",
"created_at": "2022-09-04T14:48:15.060406Z",
"structure_string": "Ti8 O16\n1.0\n5.181075 0.000000 0.000000\n0.000000 5.511824 0.000000\n0.000000 0.000000 9.273935\nTi O\n8 16\ndirect\n0.138146 0.407265 0.371013 Ti\n0.638146 0.592735 0.128987 Ti\n0.361854 0.907265 0.628987 Ti\n0.861854 0.092735 0.871013 Ti\n0.861854 0.592735 0.628987 Ti\n0.361854 0.407265 0.871013 Ti\n0.638146 0.092735 0.371013 Ti\n0.138146 0.907265 0.128987 Ti\n0.464315 0.391862 0.270273 O\n0.964315 0.608138 0.229727 O\n0.035685 0.891862 0.729727 O\n0.535685 0.108138 0.770273 O\n0.535685 0.608138 0.729727 O\n0.035685 0.391862 0.770273 O\n0.964315 0.108138 0.270273 O\n0.464315 0.891862 0.229727 O\n0.816566 0.851678 0.010307 O\n0.316566 0.148322 0.489693 O\n0.683434 0.351678 0.989693 O\n0.183434 0.648322 0.510307 O\n0.183434 0.148322 0.989693 O\n0.683434 0.851678 0.510307 O\n0.316566 0.648322 0.010307 O\n0.816566 0.351678 0.489693 O\n",
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"elements": [
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{
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"created_at": "2022-09-04T14:48:15.075898Z",
"structure_string": "Hf8 O16\n1.0\n5.085683 0.000000 0.000000\n0.000000 5.248355 0.000000\n0.000000 0.000000 10.058808\nHf O\n8 16\ndirect\n0.754046 0.464277 0.115568 Hf\n0.254046 0.535723 0.384432 Hf\n0.745954 0.964277 0.884432 Hf\n0.245954 0.035723 0.615568 Hf\n0.245954 0.535723 0.884432 Hf\n0.745954 0.464277 0.615568 Hf\n0.254046 0.035723 0.115568 Hf\n0.754046 0.964277 0.384432 Hf\n0.997595 0.261427 0.477487 O\n0.497595 0.738573 0.022513 O\n0.502405 0.761427 0.522513 O\n0.002405 0.238573 0.977487 O\n0.002405 0.738573 0.522513 O\n0.502405 0.261427 0.977487 O\n0.497595 0.238573 0.477487 O\n0.997595 0.761427 0.022513 O\n0.624314 0.627441 0.289051 O\n0.124314 0.372559 0.210949 O\n0.875686 0.127441 0.710949 O\n0.375686 0.872559 0.789051 O\n0.375686 0.372559 0.710949 O\n0.875686 0.627441 0.789051 O\n0.124314 0.872559 0.289051 O\n0.624314 0.127441 0.210949 O\n",
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{
"id": "mp-1337078",
"created_at": "2022-09-04T14:48:15.130799Z",
"structure_string": "Li2 Sn2 P2 H2 O10\n1.0\n5.173127 0.000000 0.000000\n-0.638392 5.893058 0.000000\n-2.065982 -3.035284 7.204063\nLi Sn P H O\n2 2 2 2 10\ndirect\n0.250092 0.600884 0.824072 Li\n0.749908 0.399116 0.175928 Li\n0.000000 0.000000 0.500000 Sn\n0.000000 0.000000 0.000000 Sn\n0.350325 0.645371 0.220263 P\n0.649675 0.354629 0.779737 P\n0.627677 0.952089 0.300209 H\n0.372323 0.047911 0.699791 H\n0.180087 0.934852 0.760681 O\n0.322730 0.783515 0.352911 O\n0.643271 0.623663 0.691396 O\n0.637267 0.759128 0.049644 O\n0.110265 0.663893 0.135947 O\n0.889735 0.336107 0.864053 O\n0.362733 0.240872 0.950356 O\n0.356729 0.376337 0.308604 O\n0.677270 0.216485 0.647089 O\n0.819913 0.065148 0.239319 O\n",
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{
"id": "mp-1147627",
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"structure_string": "Li10 Zn7 P8 S32\n1.0\n9.205077 0.000000 0.000000\n-0.005587 11.621771 0.000000\n-0.007900 -0.004036 11.631482\nLi Zn P S\n10 7 8 32\ndirect\n0.751585 0.998901 0.244917 Li\n0.494575 0.000414 0.996718 Li\n0.499224 0.000127 0.503133 Li\n0.005964 0.252683 0.248174 Li\n0.003402 0.748576 0.249048 Li\n0.496247 0.500392 0.999839 Li\n0.499485 0.499717 0.500382 Li\n0.999206 0.247714 0.751254 Li\n0.002222 0.750804 0.751671 Li\n0.005552 0.999957 0.997184 Li\n0.007369 0.998999 0.502693 Zn\n0.494770 0.250851 0.250625 Zn\n0.493918 0.747856 0.247592 Zn\n0.998931 0.499222 0.000205 Zn\n0.000996 0.500609 0.499964 Zn\n0.498721 0.249576 0.751474 Zn\n0.498870 0.752045 0.750905 Zn\n0.752636 0.250313 0.996329 P\n0.746925 0.749473 0.004879 P\n0.747543 0.250017 0.498875 P\n0.752903 0.750752 0.499985 P\n0.249621 0.003678 0.251564 P\n0.249394 0.500107 0.250321 P\n0.250425 0.995957 0.748709 P\n0.249809 0.499900 0.749772 P\n0.865744 0.639814 0.394985 S\n0.863277 0.361343 0.104426 S\n0.634236 0.853776 0.891985 S\n0.635117 0.146064 0.610379 S\n0.863604 0.140718 0.895575 S\n0.864980 0.862606 0.604154 S\n0.635486 0.354415 0.387037 S\n0.629852 0.642914 0.112301 S\n0.864583 0.640718 0.899776 S\n0.866614 0.359064 0.601551 S\n0.628332 0.354894 0.892182 S\n0.634494 0.648210 0.609200 S\n0.133427 0.104593 0.144223 S\n0.135752 0.895838 0.361519 S\n0.366578 0.891899 0.147410 S\n0.371738 0.109433 0.357635 S\n0.136022 0.603829 0.138360 S\n0.135557 0.396155 0.362129 S\n0.369966 0.888854 0.642669 S\n0.364345 0.110106 0.852093 S\n0.138712 0.104462 0.637754 S\n0.137584 0.893935 0.856738 S\n0.363177 0.388768 0.145942 S\n0.363372 0.611200 0.355409 S\n0.134475 0.604222 0.638728 S\n0.134633 0.395974 0.860876 S\n0.364774 0.388591 0.645764 S\n0.364918 0.611492 0.853216 S\n0.870310 0.138715 0.395330 S\n0.868697 0.858033 0.105952 S\n0.630055 0.853761 0.388365 S\n0.629298 0.146966 0.110129 S\n",
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{
"id": "mp-1184838",
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"structure_string": "Ho1 Lu1 In2\n1.0\n0.000000 3.717910 3.717910\n3.717910 0.000000 3.717910\n3.717910 3.717910 0.000000\nHo Lu In\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Ho\n0.000000 0.000000 0.000000 Lu\n0.250000 0.250000 0.250000 In\n0.750000 0.750000 0.750000 In\n",
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{
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"structure_string": "Li4 Cd2 Cl8\n1.0\n-3.791646 3.882962 5.298247\n3.791646 -3.882962 5.298247\n3.791646 3.882962 -5.298247\nLi Cd Cl\n4 2 8\ndirect\n0.386820 0.136820 0.250000 Li\n0.000000 0.000000 0.500000 Li\n0.000000 0.500000 0.000000 Li\n0.613180 0.863180 0.750000 Li\n0.000000 0.500000 0.500000 Cd\n0.500000 0.500000 0.000000 Cd\n0.770560 0.253982 0.516578 Cl\n0.243837 0.248536 0.504699 Cl\n0.237404 0.253982 0.983422 Cl\n0.243837 0.739139 0.995301 Cl\n0.756163 0.260861 0.004699 Cl\n0.762596 0.746018 0.016578 Cl\n0.756163 0.751464 0.495301 Cl\n0.229440 0.746018 0.483422 Cl\n",
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"formula_full": "Li4 Cd2 Cl8",
"formula_reduced": "Li2CdCl4",
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{
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"structure_string": "Rb12 Ho4 O12\n1.0\n7.386571 0.000000 0.000000\n0.000000 7.992945 0.000000\n0.000000 0.837085 11.733765\nRb Ho O\n12 4 12\ndirect\n0.330808 0.358337 0.078788 Rb\n0.621964 0.932181 0.154994 Rb\n0.803868 0.375044 0.192314 Rb\n0.303868 0.624956 0.307686 Rb\n0.121964 0.067819 0.345006 Rb\n0.830808 0.641663 0.421212 Rb\n0.169192 0.358337 0.578788 Rb\n0.878036 0.932181 0.654994 Rb\n0.696132 0.375044 0.692314 Rb\n0.196132 0.624956 0.807686 Rb\n0.378036 0.067819 0.845006 Rb\n0.669192 0.641663 0.921212 Rb\n0.088908 0.838385 0.067081 Ho\n0.588908 0.161615 0.432919 Ho\n0.411092 0.838385 0.567081 Ho\n0.911092 0.161615 0.932919 Ho\n0.354799 0.746691 0.042764 O\n0.049383 0.106281 0.096089 O\n0.940904 0.689403 0.189150 O\n0.440904 0.310597 0.310850 O\n0.549383 0.893719 0.403911 O\n0.854799 0.253309 0.457236 O\n0.145201 0.746691 0.542764 O\n0.450617 0.106281 0.596089 O\n0.559096 0.689403 0.689150 O\n0.059096 0.310597 0.810850 O\n0.950617 0.893719 0.903911 O\n0.645201 0.253309 0.957236 O\n",
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{
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"created_at": "2022-09-04T14:48:15.080558Z",
"structure_string": "Pr1 P12 Os4\n1.0\n-4.067478 4.067478 4.067478\n4.067478 -4.067478 4.067478\n4.067478 4.067478 -4.067478\nPr P Os\n1 12 4\ndirect\n0.000000 0.000000 0.000000 Pr\n0.357175 0.213882 0.856707 P\n0.642825 0.786118 0.143293 P\n0.642825 0.499532 0.856707 P\n0.357175 0.500468 0.143293 P\n0.213882 0.856707 0.357175 P\n0.786118 0.143293 0.642825 P\n0.499532 0.856707 0.642825 P\n0.500468 0.143293 0.357175 P\n0.856707 0.357175 0.213882 P\n0.143293 0.642825 0.786118 P\n0.856707 0.642825 0.499532 P\n0.143293 0.357175 0.500468 P\n0.000000 0.000000 0.500000 Os\n0.500000 0.000000 0.000000 Os\n0.000000 0.500000 0.000000 Os\n0.500000 0.500000 0.500000 Os\n",
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"elements": [
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"density": 7.856276873790469,
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"volume": 269.1755624482741,
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},
{
"id": "mp-648072",
"created_at": "2022-09-04T14:48:15.102862Z",
"structure_string": "Na8 P8 O24\n1.0\n-6.322438 6.322438 3.742881\n6.322438 -6.322438 3.742881\n6.322438 6.322438 -3.742881\nNa P O\n8 8 24\ndirect\n0.813408 0.627928 0.977550 Na\n0.436592 0.122072 0.522450 Na\n0.164142 0.186592 0.814519 Na\n0.877928 0.400378 0.314519 Na\n0.650378 0.835858 0.022450 Na\n0.372072 0.349622 0.185481 Na\n0.085858 0.563408 0.685481 Na\n0.599622 0.914142 0.477550 Na\n0.454286 0.114273 0.939225 P\n0.885727 0.824952 0.340012 P\n0.364273 0.925048 0.159988 P\n0.074952 0.234940 0.439225 P\n0.795714 0.635727 0.560775 P\n0.765060 0.204286 0.840012 P\n0.484940 0.545714 0.659988 P\n0.175048 0.515060 0.060775 P\n0.478227 0.009757 0.324755 O\n0.990243 0.314998 0.468470 O\n0.685002 0.153472 0.675245 O\n0.936060 0.840337 0.682436 O\n0.746376 0.063940 0.904278 O\n0.010201 0.430881 0.898272 O\n0.313940 0.909663 0.817564 O\n0.888070 0.989799 0.420679 O\n0.092098 0.496376 0.182436 O\n0.157902 0.253624 0.317564 O\n0.846528 0.521773 0.531530 O\n0.239799 0.319119 0.601728 O\n0.532609 0.111930 0.101728 O\n0.717391 0.638070 0.398272 O\n0.090337 0.907902 0.404278 O\n0.564998 0.596528 0.824755 O\n0.569119 0.467391 0.579321 O\n0.680881 0.282609 0.920679 O\n0.259757 0.435002 0.031530 O\n0.771773 0.740243 0.175245 O\n0.503624 0.686060 0.595722 O\n0.361930 0.760201 0.079321 O\n0.159663 0.842098 0.095722 O\n0.403472 0.228227 0.968470 O\n",
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]
}