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{
"id": "mp-1219344",
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"structure_string": "Sm4 Fe34 C3\n1.0\n4.339309 2.504750 4.133676\n-4.327930 2.488585 4.131536\n-0.016538 -10.015347 8.282524\nSm Fe C\n4 34 3\ndirect\n0.665841 0.650495 0.326354 Sm\n0.662259 0.661919 0.823884 Sm\n0.334159 0.349505 0.173646 Sm\n0.337741 0.338081 0.676116 Sm\n0.340812 0.344246 0.428612 Fe\n0.342638 0.342042 0.925803 Fe\n0.341478 0.854752 0.171360 Fe\n0.341760 0.849916 0.671822 Fe\n0.853135 0.342296 0.171000 Fe\n0.849108 0.342142 0.672036 Fe\n0.659188 0.655754 0.071388 Fe\n0.657362 0.657958 0.574197 Fe\n0.658522 0.145248 0.328640 Fe\n0.658240 0.150084 0.828178 Fe\n0.146865 0.657704 0.329000 Fe\n0.150892 0.657858 0.827964 Fe\n0.903113 0.904096 0.452459 Fe\n0.905854 0.905341 0.950631 Fe\n0.096887 0.095904 0.047541 Fe\n0.094146 0.094659 0.549369 Fe\n0.000000 0.000000 0.250000 Fe\n0.000000 0.000000 0.750000 Fe\n0.000988 0.500544 0.999300 Fe\n0.999012 0.499456 0.500700 Fe\n0.501168 0.998263 0.998772 Fe\n0.498832 0.001737 0.501228 Fe\n0.285233 0.716435 0.999341 Fe\n0.285251 0.715756 0.500293 Fe\n0.713790 0.000644 0.141960 Fe\n0.712587 0.000516 0.644204 Fe\n0.001716 0.285042 0.357790 Fe\n0.998547 0.287603 0.856238 Fe\n0.286210 0.999356 0.358040 Fe\n0.287413 0.999484 0.855796 Fe\n0.998284 0.714958 0.142210 Fe\n0.001453 0.712397 0.643762 Fe\n0.714767 0.283565 0.500659 Fe\n0.714749 0.284244 0.999707 Fe\n0.499185 0.499740 0.998570 C\n0.500815 0.500260 0.501430 C\n0.500000 0.000000 0.250000 C\n",
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{
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"structure_string": "Bi4 S2 O4\n1.0\n3.875121 0.000000 0.000000\n0.000000 3.908666 0.000000\n0.000000 0.000000 12.095819\nBi S O\n4 2 4\ndirect\n0.500000 0.419766 0.856347 Bi\n0.500000 0.580234 0.143653 Bi\n0.000000 0.919766 0.643653 Bi\n0.000000 0.080234 0.356347 Bi\n0.000000 0.000000 0.000000 S\n0.500000 0.500000 0.500000 S\n0.000000 0.440602 0.749255 O\n0.000000 0.559398 0.250745 O\n0.500000 0.940602 0.750745 O\n0.500000 0.059398 0.249255 O\n",
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"volume": 183.20997201187683,
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"formula_full": "Bi4 S2 O4",
"formula_reduced": "Bi2SO2",
"formula_anonymous": "AB2C2",
"energy": -57.01329385,
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"spacegroup": 58
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{
"id": "mp-15657",
"created_at": "2022-09-04T14:39:24.993522Z",
"structure_string": "Ti3 Co3 Si3\n1.0\n3.012696 -5.218143 0.000000\n3.012696 5.218143 0.000000\n0.000000 0.000000 3.710751\nTi Co Si\n3 3 3\ndirect\n0.564329 0.564329 0.500000 Ti\n0.435671 0.000000 0.500000 Ti\n0.000000 0.435671 0.500000 Ti\n0.757133 0.000000 0.000000 Co\n0.000000 0.757133 0.000000 Co\n0.242867 0.242867 0.000000 Co\n0.000000 0.000000 0.500000 Si\n0.666667 0.333333 0.000000 Si\n0.333333 0.666667 0.000000 Si\n",
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"formula_full": "Ti3 Co3 Si3",
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"formula_anonymous": "ABC",
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{
"id": "mp-562541",
"created_at": "2022-09-04T14:39:37.128486Z",
"structure_string": "Cs8 Na12 Tl4 O16\n1.0\n10.337369 0.000000 0.000000\n0.000000 6.505986 0.000000\n0.000000 4.514508 11.973037\nCs Na Tl O\n8 12 4 16\ndirect\n0.728899 0.285015 0.608430 Cs\n0.228899 0.714985 0.891570 Cs\n0.271101 0.714985 0.391570 Cs\n0.001661 0.721518 0.134621 Cs\n0.771101 0.285015 0.108430 Cs\n0.998339 0.278482 0.865379 Cs\n0.498339 0.721518 0.634621 Cs\n0.501661 0.278482 0.365379 Cs\n0.744090 0.612050 0.801211 Na\n0.974021 0.912888 0.706030 Na\n0.525979 0.912888 0.206030 Na\n0.255910 0.387950 0.198789 Na\n0.991580 0.360169 0.431559 Na\n0.244090 0.387950 0.698789 Na\n0.508420 0.360169 0.931559 Na\n0.474021 0.087112 0.793970 Na\n0.491580 0.639831 0.068441 Na\n0.025979 0.087112 0.293970 Na\n0.008420 0.639831 0.568441 Na\n0.755910 0.612050 0.301211 Na\n0.280741 0.099326 0.063375 Tl\n0.219259 0.099326 0.563375 Tl\n0.719259 0.900674 0.936625 Tl\n0.780741 0.900674 0.436625 Tl\n0.309436 0.222727 0.881051 O\n0.190564 0.222727 0.381051 O\n0.809436 0.777273 0.618949 O\n0.097784 0.222670 0.108167 O\n0.322369 0.750880 0.156070 O\n0.902216 0.777330 0.891833 O\n0.597784 0.777330 0.391833 O\n0.177631 0.750880 0.656070 O\n0.677631 0.249120 0.843930 O\n0.058814 0.266904 0.623232 O\n0.441186 0.266904 0.123232 O\n0.822369 0.249120 0.343930 O\n0.690564 0.777273 0.118949 O\n0.941186 0.733096 0.376768 O\n0.402216 0.222670 0.608167 O\n0.558814 0.733096 0.876768 O\n",
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"elements": [
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"volume": 805.2439453110411,
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"formula_full": "Cs8 Na12 Tl4 O16",
"formula_reduced": "Cs2Na3TlO4",
"formula_anonymous": "AB2C3D4",
"energy": -168.91337787999998,
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{
"id": "mp-553243",
"created_at": "2022-09-04T14:39:31.431991Z",
"structure_string": "Y1 Bi2 Br1 O4\n1.0\n3.919674 0.000000 0.000000\n0.000000 3.919674 0.000000\n0.000000 0.000000 9.341703\nY Bi Br O\n1 2 1 4\ndirect\n0.000000 0.000000 0.000000 Y\n0.500000 0.500000 0.731339 Bi\n0.500000 0.500000 0.268661 Bi\n0.000000 0.000000 0.500000 Br\n0.500000 0.000000 0.851265 O\n0.000000 0.500000 0.148735 O\n0.500000 0.000000 0.148735 O\n0.000000 0.500000 0.851265 O\n",
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],
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"formula_full": "Y1 Bi2 Br1 O4",
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"energy": -54.90416366,
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{
"id": "mp-1192836",
"created_at": "2022-09-04T14:39:06.680166Z",
"structure_string": "Er8 Zn10 Ge12\n1.0\n2.115329 -9.322271 0.000000\n2.115329 9.322271 0.000000\n0.000000 0.000000 15.266735\nEr Zn Ge\n8 10 12\ndirect\n0.017843 0.982157 0.763554 Er\n0.982157 0.017843 0.263554 Er\n0.174722 0.825278 0.318718 Er\n0.825278 0.174722 0.818718 Er\n0.167153 0.832847 0.959878 Er\n0.832847 0.167153 0.459878 Er\n0.032691 0.967309 0.499837 Er\n0.967309 0.032691 0.999837 Er\n0.344464 0.655536 0.990404 Zn\n0.655536 0.344464 0.490404 Zn\n0.300775 0.699225 0.639413 Zn\n0.699225 0.300775 0.139413 Zn\n0.650364 0.349636 0.782304 Zn\n0.349636 0.650364 0.282304 Zn\n0.151895 0.848105 0.636477 Zn\n0.848105 0.151895 0.136477 Zn\n0.434784 0.565216 0.579013 Zn\n0.565216 0.434784 0.079013 Zn\n0.228816 0.771184 0.497610 Ge\n0.771184 0.228816 0.997610 Ge\n0.430752 0.569248 0.856373 Ge\n0.569248 0.430752 0.356373 Ge\n0.223559 0.776441 0.778333 Ge\n0.776441 0.223559 0.278333 Ge\n0.559903 0.440097 0.909090 Ge\n0.440097 0.559903 0.409090 Ge\n0.566938 0.433062 0.634250 Ge\n0.433062 0.566938 0.134250 Ge\n0.112749 0.887251 0.146121 Ge\n0.887251 0.112749 0.646121 Ge\n",
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{
"id": "mp-987731",
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"structure_string": "Na1 La6 Os1 I12\n1.0\n-9.466275 0.000000 0.000000\n0.000000 -13.387334 0.000000\n0.000000 6.693667 11.593772\nNa La Os I\n1 6 1 12\ndirect\n0.000000 0.000000 0.000000 Na\n0.467451 0.604573 0.794962 La\n0.604573 0.190389 0.722939 La\n0.190389 0.532549 0.927976 La\n0.395427 0.809611 0.277061 La\n0.532549 0.395427 0.205038 La\n0.809611 0.467451 0.072024 La\n0.500000 0.500000 0.000000 Os\n0.119805 0.651743 0.692269 I\n0.959474 0.119805 0.771548 I\n0.727489 0.815646 0.390959 I\n0.651743 0.040526 0.920721 I\n0.040526 0.880195 0.228452 I\n0.184354 0.424687 0.152176 I\n0.880195 0.348257 0.307731 I\n0.272511 0.184354 0.609041 I\n0.348257 0.959474 0.079279 I\n0.424687 0.727489 0.543135 I\n0.815646 0.575313 0.847824 I\n0.575313 0.272511 0.456865 I\n",
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{
"id": "mp-1196256",
"created_at": "2022-09-04T14:39:46.578472Z",
"structure_string": "Cs2 Zn5 P6 H14 O28\n1.0\n8.015138 -0.079168 -3.141506\n-2.984749 8.840339 -3.603991\n0.010110 -0.005896 10.018728\nCs Zn P H O\n2 5 6 14 28\ndirect\n0.014157 0.500337 0.743609 Cs\n0.985843 0.499663 0.256391 Cs\n0.556872 0.165757 0.726583 Zn\n0.443128 0.834243 0.273417 Zn\n0.074116 0.164163 0.926833 Zn\n0.925884 0.835837 0.073167 Zn\n0.500000 0.500000 0.500000 Zn\n0.733681 0.054476 0.966822 P\n0.266319 0.945524 0.033178 P\n0.629420 0.514433 0.867103 P\n0.370580 0.485567 0.132897 P\n0.810514 0.057568 0.570095 P\n0.189486 0.942432 0.429905 P\n0.701670 0.773849 0.550987 H\n0.298330 0.226151 0.449013 H\n0.736911 0.778711 0.719325 H\n0.263089 0.221289 0.280675 H\n0.395006 0.645790 0.708227 H\n0.604994 0.354210 0.291773 H\n0.376039 0.726279 0.596275 H\n0.623961 0.273721 0.403725 H\n0.632672 0.061176 0.145358 H\n0.367328 0.938824 0.854642 H\n0.459874 0.614253 0.970964 H\n0.540126 0.385747 0.029036 H\n0.925408 0.064672 0.405524 H\n0.074592 0.935328 0.594476 H\n0.766572 0.900692 0.930742 O\n0.233428 0.099308 0.069258 O\n0.883925 0.179582 0.991425 O\n0.116075 0.820418 0.008575 O\n0.553450 0.028734 0.830549 O\n0.446550 0.971266 0.169451 O\n0.726445 0.122108 0.134710 O\n0.273555 0.877892 0.865290 O\n0.584788 0.367789 0.887417 O\n0.415212 0.632211 0.112583 O\n0.626121 0.478197 0.705373 O\n0.373879 0.521803 0.294627 O\n0.806782 0.624282 0.013169 O\n0.193218 0.375718 0.986831 O\n0.477513 0.589100 0.869992 O\n0.522487 0.410900 0.130008 O\n0.674884 0.896225 0.457947 O\n0.325116 0.103775 0.542053 O\n0.973850 0.043907 0.692274 O\n0.026150 0.956093 0.307726 O\n0.737021 0.174793 0.650101 O\n0.262979 0.825207 0.349899 O\n0.872979 0.126059 0.469584 O\n0.127021 0.873941 0.530416 O\n0.712418 0.710548 0.609048 O\n0.287582 0.289452 0.390952 O\n0.348534 0.627302 0.594758 O\n0.651466 0.372698 0.405242 O\n",
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{
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