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{
"id": "mp-1204658",
"created_at": "2022-09-04T14:39:36.451820Z",
"structure_string": "Mg4 H64 Cl8 O32\n1.0\n7.393515 0.000000 0.000000\n0.000000 12.234402 0.000000\n0.000000 0.000000 13.546875\nMg H Cl O\n4 64 8 32\ndirect\n0.500000 0.500000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.500000 0.500000 Mg\n0.000000 0.000000 0.000000 Mg\n0.252342 0.487045 0.855759 H\n0.747658 0.987045 0.644241 H\n0.247658 0.512955 0.355759 H\n0.752342 0.012955 0.144241 H\n0.747658 0.512955 0.144241 H\n0.252342 0.012955 0.355759 H\n0.752342 0.487045 0.644241 H\n0.247658 0.987045 0.855759 H\n0.499213 0.292919 0.921166 H\n0.500787 0.792919 0.578834 H\n0.000787 0.707081 0.421166 H\n0.999213 0.207081 0.078834 H\n0.500787 0.707081 0.078834 H\n0.499213 0.207081 0.421166 H\n0.999213 0.292919 0.578834 H\n0.000787 0.792919 0.921166 H\n0.166277 0.536929 0.081433 H\n0.833723 0.036929 0.418567 H\n0.333723 0.463071 0.581433 H\n0.666277 0.963071 0.918567 H\n0.833723 0.463071 0.918567 H\n0.166277 0.963071 0.581433 H\n0.666277 0.536929 0.418567 H\n0.333723 0.036929 0.081433 H\n0.515208 0.279168 0.036970 H\n0.484792 0.779168 0.463030 H\n0.984792 0.720832 0.536970 H\n0.015208 0.220832 0.963030 H\n0.484792 0.720832 0.963030 H\n0.515208 0.220832 0.536970 H\n0.015208 0.279168 0.463030 H\n0.984792 0.779168 0.036970 H\n0.193642 0.413023 0.099019 H\n0.806358 0.913023 0.400981 H\n0.306358 0.586977 0.599019 H\n0.693642 0.086977 0.900981 H\n0.806358 0.586977 0.900981 H\n0.193642 0.086977 0.599019 H\n0.693642 0.413023 0.400981 H\n0.306358 0.913023 0.099019 H\n0.500641 0.225643 0.190653 H\n0.499359 0.725643 0.309347 H\n0.999359 0.774357 0.690653 H\n0.000641 0.274357 0.809347 H\n0.499359 0.774357 0.809347 H\n0.500641 0.274357 0.690653 H\n0.000641 0.225643 0.309347 H\n0.999359 0.725643 0.190653 H\n0.332547 0.194312 0.130367 H\n0.667453 0.694312 0.369633 H\n0.167453 0.805688 0.630367 H\n0.832547 0.305688 0.869633 H\n0.667453 0.805688 0.869633 H\n0.332547 0.305688 0.630367 H\n0.832547 0.194312 0.369633 H\n0.167453 0.694312 0.130367 H\n0.406015 0.557521 0.806349 H\n0.593985 0.057521 0.693651 H\n0.093985 0.442479 0.306349 H\n0.906015 0.942479 0.193651 H\n0.593985 0.442479 0.193651 H\n0.406015 0.942479 0.306349 H\n0.906015 0.557521 0.693651 H\n0.093985 0.057521 0.806349 H\n0.514727 0.331008 0.309685 Cl\n0.485273 0.831008 0.190315 Cl\n0.985273 0.668992 0.809685 Cl\n0.014727 0.168992 0.690315 Cl\n0.485273 0.668992 0.690315 Cl\n0.514727 0.168992 0.809685 Cl\n0.014727 0.331008 0.190315 Cl\n0.985273 0.831008 0.309685 Cl\n0.528118 0.333495 0.982166 O\n0.471882 0.833495 0.517834 O\n0.971882 0.666505 0.482166 O\n0.028118 0.166505 0.017834 O\n0.471882 0.666505 0.017834 O\n0.528118 0.166505 0.482166 O\n0.028118 0.333495 0.517834 O\n0.971882 0.833495 0.982166 O\n0.381479 0.503258 0.859004 O\n0.618521 0.003258 0.640996 O\n0.118521 0.496742 0.359004 O\n0.881479 0.996742 0.140996 O\n0.618521 0.496742 0.140996 O\n0.381479 0.996742 0.359004 O\n0.881479 0.503258 0.640996 O\n0.118521 0.003258 0.859004 O\n0.245233 0.476394 0.062649 O\n0.754767 0.976394 0.437351 O\n0.254767 0.523606 0.562649 O\n0.745233 0.023606 0.937351 O\n0.754767 0.523606 0.937351 O\n0.245233 0.023606 0.562649 O\n0.745233 0.476394 0.437351 O\n0.254767 0.976394 0.062649 O\n0.464422 0.186779 0.128742 O\n0.535578 0.686779 0.371258 O\n0.035578 0.813221 0.628742 O\n0.964422 0.313221 0.871258 O\n0.535578 0.813221 0.871258 O\n0.464422 0.313221 0.628742 O\n0.964422 0.186779 0.371258 O\n0.035578 0.686779 0.128742 O\n",
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"elements": [
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"volume": 1225.3857576176094,
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"formula_full": "Mg4 H64 Cl8 O32",
"formula_reduced": "MgH16(ClO4)2",
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"energy": -544.85635252,
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{
"id": "mp-752581",
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"structure_string": "Sr8 Hf4 O16\n1.0\n-2.869420 2.869420 13.143729\n2.869420 -2.869420 13.143729\n2.869420 2.869420 -13.143729\nSr Hf O\n8 4 16\ndirect\n0.924625 0.424625 0.500000 Sr\n0.325375 0.325375 0.000000 Sr\n0.075375 0.575375 0.500000 Sr\n0.174625 0.174625 0.000000 Sr\n0.825375 0.825375 0.000000 Sr\n0.424625 0.924625 0.500000 Sr\n0.575375 0.075375 0.500000 Sr\n0.674625 0.674625 0.000000 Sr\n0.500000 0.500000 0.000000 Hf\n0.750000 0.250000 0.500000 Hf\n0.000000 0.000000 0.000000 Hf\n0.250000 0.750000 0.500000 Hf\n0.949328 0.949328 0.398656 O\n0.449328 0.050672 0.000000 O\n0.669467 0.169467 0.500000 O\n0.419467 0.419467 0.000000 O\n0.830533 0.330533 0.500000 O\n0.580533 0.580533 0.000000 O\n0.050672 0.449328 0.000000 O\n0.199328 0.699328 0.898656 O\n0.550672 0.550672 0.601344 O\n0.699328 0.800672 0.500000 O\n0.080533 0.080533 0.000000 O\n0.919467 0.919467 0.000000 O\n0.169467 0.669467 0.500000 O\n0.330533 0.830533 0.500000 O\n0.300672 0.199328 0.500000 O\n0.800672 0.300672 0.101344 O\n",
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{
"id": "mp-1519541",
"created_at": "2022-09-04T14:39:36.452813Z",
"structure_string": "Sr1 Zr2 Sn1 O6\n1.0\n4.194409 -0.000000 -0.000000\n-0.000000 4.194409 -0.000000\n0.000000 0.000000 8.395026\nSr Zr Sn O\n1 2 1 6\ndirect\n0.500000 0.500000 0.500000 Sr\n-0.000000 -0.000000 0.750754 Zr\n0.000000 0.000000 0.249246 Zr\n0.500000 0.500000 0.000000 Sn\n0.500000 0.000000 0.745345 O\n0.500000 -0.000000 0.254655 O\n-0.000000 -0.000000 0.500000 O\n-0.000000 -0.000000 0.000000 O\n0.000000 0.500000 0.745345 O\n-0.000000 0.500000 0.254655 O\n",
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"formula_full": "Sr1 Zr2 Sn1 O6",
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{
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"created_at": "2022-09-04T14:39:36.511317Z",
"structure_string": "Mn10 B4 P2\n1.0\n-2.758803 2.758803 5.152135\n2.758803 -2.758803 5.152135\n2.758803 2.758803 -5.152135\nMn B P\n10 4 2\ndirect\n0.191538 0.691538 0.161628 Mn\n0.470090 0.970090 0.161628 Mn\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.000000 Mn\n0.529910 0.029910 0.838372 Mn\n0.029910 0.191538 0.500000 Mn\n0.691538 0.529910 0.500000 Mn\n0.970090 0.808462 0.500000 Mn\n0.308462 0.470090 0.500000 Mn\n0.808462 0.308462 0.838372 Mn\n0.881137 0.381137 0.262273 B\n0.381137 0.118863 0.500000 B\n0.618863 0.881137 0.500000 B\n0.118863 0.618863 0.737727 B\n0.750000 0.750000 0.000000 P\n0.250000 0.250000 0.000000 P\n",
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"formula_full": "Na1 U1 F6",
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{
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"structure_string": "Ba6 Na2 Sm6 Si12 O40\n1.0\n0.000000 0.000000 -5.624042\n0.000000 -12.125707 2.812021\n-14.930993 0.000000 0.000000\nBa Na Sm Si O\n6 2 6 12 40\ndirect\n0.849269 0.836144 0.250000 Ba\n0.013125 0.163856 0.750000 Ba\n0.174423 0.486339 0.886548 Ba\n0.688084 0.513661 0.113452 Ba\n0.174423 0.486339 0.613452 Ba\n0.688084 0.513661 0.386548 Ba\n0.245175 0.777398 0.750000 Na\n0.467777 0.222602 0.250000 Na\n0.393096 0.778744 0.030642 Sm\n0.614352 0.221256 0.969358 Sm\n0.393096 0.778744 0.469358 Sm\n0.614352 0.221256 0.530642 Sm\n0.005077 0.000000 0.000000 Sm\n0.005077 0.000000 0.500000 Sm\n0.282475 0.639479 0.250000 Si\n0.642996 0.360521 0.750000 Si\n0.811696 0.696953 0.942644 Si\n0.114743 0.303047 0.057356 Si\n0.811696 0.696953 0.557356 Si\n0.114743 0.303047 0.442644 Si\n0.442717 0.001284 0.860112 Si\n0.441433 0.998716 0.139888 Si\n0.442717 0.001284 0.639888 Si\n0.441433 0.998716 0.360112 Si\n0.714545 0.620107 0.750000 Si\n0.094437 0.379893 0.250000 Si\n0.789285 0.821714 0.967354 O\n0.967571 0.178286 0.032646 O\n0.789285 0.821714 0.532646 O\n0.967571 0.178286 0.467354 O\n0.541621 0.621711 0.968103 O\n0.919910 0.378289 0.031897 O\n0.541621 0.621711 0.531897 O\n0.919910 0.378289 0.468103 O\n0.433192 0.973963 0.750000 O\n0.459229 0.026037 0.250000 O\n0.875744 0.684808 0.834530 O\n0.190936 0.315192 0.165470 O\n0.875744 0.684808 0.665470 O\n0.190936 0.315192 0.334530 O\n0.288668 0.502964 0.250000 O\n0.785704 0.497036 0.750000 O\n0.723600 0.053802 0.891594 O\n0.669798 0.946198 0.108406 O\n0.723600 0.053802 0.608406 O\n0.669798 0.946198 0.391594 O\n0.024562 0.654140 0.996993 O\n0.370422 0.345860 0.003007 O\n0.024562 0.654140 0.503007 O\n0.370422 0.345860 0.496993 O\n0.446115 0.689422 0.162135 O\n0.756692 0.310578 0.837865 O\n0.446115 0.689422 0.337865 O\n0.756692 0.310578 0.662135 O\n0.191810 0.903509 0.116813 O\n0.288301 0.096491 0.883187 O\n0.191810 0.903509 0.383187 O\n0.288301 0.096491 0.616813 O\n0.998322 0.646449 0.250000 O\n0.351873 0.353551 0.750000 O\n0.304832 0.890897 0.913544 O\n0.413935 0.109103 0.086456 O\n0.304832 0.890897 0.586456 O\n0.413935 0.109103 0.413544 O\n0.429711 0.618379 0.750000 O\n0.811332 0.381621 0.250000 O\n",
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"formula_full": "Ba6 Na2 Sm6 Si12 O40",
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{
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"structure_string": "Ta2 Mn1 W1\n1.0\n-4.859573 5.517271 7.964944\n4.859573 -5.517271 7.964944\n4.859573 5.517271 -7.964944\nTa Mn W\n2 1 1\ndirect\n0.000000 0.258584 0.258584 Ta\n0.000000 0.741416 0.741416 Ta\n0.000000 0.000000 0.000000 Mn\n0.000000 0.500000 0.500000 W\n",
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{
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"structure_string": "K1 Ba1 P1\n1.0\n0.000000 3.682343 3.682343\n3.682343 0.000000 3.682343\n3.682343 3.682343 0.000000\nK Ba P\n1 1 1\ndirect\n0.750000 0.750000 0.750000 K\n0.500000 0.500000 0.500000 Ba\n0.000000 0.000000 0.000000 P\n",
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{
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{
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{
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"structure_string": "Cu2 W1 Se4\n1.0\n-2.803473 2.803473 5.703753\n2.803473 -2.803473 5.703753\n2.803473 2.803473 -5.703753\nCu W Se\n2 1 4\ndirect\n0.000000 0.500000 0.500000 Cu\n0.500000 0.000000 0.500000 Cu\n0.000000 0.000000 0.000000 W\n0.882964 0.365810 0.000000 Se\n0.365810 0.882964 0.000000 Se\n0.634190 0.634190 0.517154 Se\n0.117036 0.117036 0.482846 Se\n",
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{
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}