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{
"id": "mp-1203091",
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"structure_string": "Ca2 P4 H16 C4 O12\n1.0\n2.838449 10.322631 0.000000\n-2.838449 10.322631 0.000000\n0.000000 2.321066 6.966878\nCa P H C O\n2 4 16 4 12\ndirect\n0.131862 0.868138 0.250000 Ca\n0.868138 0.131862 0.750000 Ca\n0.776861 0.425732 0.052836 P\n0.574268 0.223139 0.447164 P\n0.223139 0.574268 0.947164 P\n0.425732 0.776861 0.552836 P\n0.804484 0.394080 0.364893 H\n0.605920 0.195516 0.135107 H\n0.195516 0.605920 0.635107 H\n0.394080 0.804484 0.864893 H\n0.101830 0.292279 0.869005 H\n0.707721 0.898170 0.630995 H\n0.898170 0.707721 0.130995 H\n0.292279 0.101830 0.369005 H\n0.855643 0.497520 0.728022 H\n0.502480 0.144357 0.771978 H\n0.144357 0.502480 0.271978 H\n0.497520 0.855643 0.228022 H\n0.829079 0.613704 0.893819 H\n0.386296 0.170921 0.606181 H\n0.170921 0.386296 0.106181 H\n0.613704 0.829079 0.393819 H\n0.901773 0.462097 0.868428 C\n0.537903 0.098227 0.631572 C\n0.098227 0.537903 0.131572 C\n0.462097 0.901773 0.368428 C\n0.902921 0.327390 0.236148 O\n0.672610 0.097079 0.263852 O\n0.097079 0.672610 0.763852 O\n0.327390 0.902921 0.736148 O\n0.871258 0.220398 0.012033 O\n0.779602 0.128742 0.487967 O\n0.128742 0.779602 0.987967 O\n0.220398 0.871258 0.512033 O\n0.496404 0.673159 0.077441 O\n0.326841 0.503596 0.422559 O\n0.503596 0.326841 0.922559 O\n0.673159 0.496404 0.577441 O\n",
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"formula_full": "Ca2 P4 H16 C4 O12",
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{
"id": "mp-627123",
"created_at": "2022-09-04T14:46:29.413039Z",
"structure_string": "Si20 H20 O30\n1.0\n8.418366 0.000000 0.000000\n-4.021297 -10.098992 0.000000\n-3.900204 0.479570 -11.080357\nSi H O\n20 20 30\ndirect\n0.552374 0.860835 0.924972 Si\n0.297310 0.616581 0.545024 Si\n0.383374 0.107232 0.028055 Si\n0.754553 0.394175 0.412295 Si\n0.800592 0.062832 0.747268 Si\n0.515237 0.405185 0.770127 Si\n0.160868 0.914313 0.244763 Si\n0.562804 0.571479 0.222274 Si\n0.199641 0.985506 0.828188 Si\n0.911426 0.492514 0.719079 Si\n0.803057 0.993728 0.210261 Si\n0.071462 0.494517 0.297562 Si\n0.931553 0.751085 0.519120 Si\n0.128394 0.734346 0.972020 Si\n0.054666 0.219517 0.463089 Si\n0.841429 0.277675 0.031615 Si\n0.623584 0.880272 0.504891 Si\n0.678404 0.604311 0.007252 Si\n0.399423 0.131747 0.501037 Si\n0.257476 0.356064 0.026228 Si\n0.868711 0.928831 0.917648 H\n0.570069 0.583581 0.614715 H\n0.113849 0.056458 0.075545 H\n0.100312 0.154740 0.738933 H\n0.274876 0.661932 0.233545 H\n0.947226 0.731598 0.723546 H\n0.024592 0.180750 0.172219 H\n0.218083 0.337756 0.317354 H\n0.832450 0.697449 0.881563 H\n0.489690 0.365731 0.476847 H\n0.359596 0.832713 0.730904 H\n0.629700 0.222412 0.232822 H\n0.572300 0.848715 0.708347 H\n0.292007 0.464554 0.942336 H\n0.460411 0.001145 0.387978 H\n0.518311 0.330145 0.213690 H\n0.308416 0.017652 0.660265 H\n0.177747 0.559914 0.898106 H\n0.763519 0.048521 0.389843 H\n0.805848 0.450170 0.126023 H\n0.791738 0.981602 0.888658 O\n0.446668 0.532366 0.614781 O\n0.198642 0.009738 0.099812 O\n0.680975 0.520690 0.353966 O\n0.036641 0.064054 0.759299 O\n0.717393 0.453891 0.746912 O\n0.005033 0.975653 0.242230 O\n0.249722 0.567239 0.246194 O\n0.064900 0.835428 0.851620 O\n0.907336 0.665325 0.655144 O\n0.892601 0.152133 0.138784 O\n0.125452 0.348696 0.344774 O\n0.786383 0.822496 0.504731 O\n0.888853 0.676560 0.964320 O\n0.207359 0.159773 0.456271 O\n0.054871 0.322725 0.025943 O\n0.638069 0.746675 0.984948 O\n0.440010 0.742516 0.496347 O\n0.285735 0.226718 0.989052 O\n0.537012 0.300314 0.463694 O\n0.460508 0.800316 0.767870 O\n0.620467 0.297071 0.268206 O\n0.683120 0.907875 0.665290 O\n0.554302 0.520147 0.873753 O\n0.361841 0.041105 0.361340 O\n0.406904 0.408420 0.163369 O\n0.238556 0.948930 0.705993 O\n0.081327 0.597955 0.868800 O\n0.856255 0.099700 0.349803 O\n0.898697 0.407195 0.150606 O\n",
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"elements": [
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"volume": 942.0188317016446,
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"formula_full": "Si20 H20 O30",
"formula_reduced": "Si2H2O3",
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"energy": -432.41360447,
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},
{
"id": "mp-1021302",
"created_at": "2022-09-04T14:47:03.374061Z",
"structure_string": "K2 Sr2 Mg12\n1.0\n5.566184 0.000000 0.000000\n0.000000 7.040728 0.000000\n0.000000 0.000000 12.339981\nK Sr Mg\n2 2 12\ndirect\n0.000000 0.000000 0.839552 K\n0.000000 0.500000 0.339552 K\n0.500000 0.000000 0.661154 Sr\n0.500000 0.500000 0.161154 Sr\n0.000000 0.742707 0.580870 Mg\n0.000000 0.257293 0.580870 Mg\n0.000000 0.500000 0.833131 Mg\n0.500000 0.257631 0.919511 Mg\n0.500000 0.742369 0.919511 Mg\n0.500000 0.500000 0.665399 Mg\n0.000000 0.242707 0.080870 Mg\n0.000000 0.757293 0.080870 Mg\n0.000000 0.000000 0.333131 Mg\n0.500000 0.757631 0.419511 Mg\n0.500000 0.242369 0.419511 Mg\n0.500000 0.000000 0.165399 Mg\n",
"nsites": 16,
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"elements": [
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],
"chemical_system": "K-Mg-Sr",
"density": 1.8716858375312677,
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"volume": 483.6037016579244,
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"formula_full": "K2 Sr2 Mg12",
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},
{
"id": "mp-698222",
"created_at": "2022-09-04T14:42:00.781628Z",
"structure_string": "Cr2 P4 H30 N4 O22\n1.0\n6.123163 6.652087 0.000000\n-6.123163 6.652087 0.000000\n0.000000 2.032747 7.254731\nCr P H N O\n2 4 30 4 22\ndirect\n0.220434 0.220434 0.216720 Cr\n0.779566 0.779566 0.783281 Cr\n0.247146 0.492542 0.854064 P\n0.492542 0.247146 0.854064 P\n0.752854 0.507458 0.145936 P\n0.507458 0.752854 0.145936 P\n0.326446 0.673554 0.000000 H\n0.673554 0.326446 0.000000 H\n0.960945 0.357293 0.330834 H\n0.357293 0.960945 0.330834 H\n0.039055 0.642707 0.669166 H\n0.642707 0.039055 0.669166 H\n0.002494 0.249181 0.514717 H\n0.249181 0.002494 0.514717 H\n0.997506 0.750819 0.485283 H\n0.750819 0.997506 0.485283 H\n0.405017 0.405017 0.290853 H\n0.594983 0.594983 0.709147 H\n0.255227 0.389528 0.456665 H\n0.389528 0.255227 0.456665 H\n0.744773 0.610472 0.543335 H\n0.610472 0.744773 0.543335 H\n0.031873 0.031873 0.186941 H\n0.968127 0.968127 0.813059 H\n0.035090 0.168651 0.003372 H\n0.168651 0.035090 0.003372 H\n0.964910 0.831349 0.996628 H\n0.831349 0.964910 0.996628 H\n0.858802 0.279335 0.767718 H\n0.279335 0.858802 0.767718 H\n0.141198 0.720665 0.232282 H\n0.720665 0.141198 0.232282 H\n0.022444 0.346380 0.739627 H\n0.346380 0.022444 0.739627 H\n0.977556 0.653620 0.260373 H\n0.653620 0.977556 0.260373 H\n0.329921 0.329921 0.372575 N\n0.670079 0.670079 0.627425 N\n0.101035 0.101035 0.085559 N\n0.898965 0.898965 0.914441 N\n0.183587 0.411064 0.049455 O\n0.411064 0.183587 0.049455 O\n0.816413 0.588936 0.950545 O\n0.588936 0.816413 0.950545 O\n0.292382 0.653035 0.859560 O\n0.653035 0.292382 0.859560 O\n0.707618 0.346965 0.140440 O\n0.346965 0.707618 0.140440 O\n0.146961 0.493786 0.714453 O\n0.493786 0.146961 0.714453 O\n0.853039 0.506214 0.285547 O\n0.506214 0.853039 0.285547 O\n0.406514 0.406514 0.779214 O\n0.593486 0.593486 0.220786 O\n0.019646 0.261250 0.376005 O\n0.261250 0.019646 0.376005 O\n0.980354 0.738750 0.623995 O\n0.738750 0.980354 0.623995 O\n0.968268 0.256262 0.733545 O\n0.256262 0.968268 0.733545 O\n0.031732 0.743738 0.266455 O\n0.743738 0.031732 0.266455 O\n",
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"formula_full": "Cr2 P4 H30 N4 O22",
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},
{
"id": "mp-1194697",
"created_at": "2022-09-04T14:39:33.093036Z",
"structure_string": "Ag8 B40 H48 N16 Cl40\n1.0\n15.084616 0.000000 0.000000\n0.000000 12.532203 0.000000\n0.000000 0.000000 14.014372\nAg B H N Cl\n8 40 48 16 40\ndirect\n0.705897 0.101654 0.936559 Ag\n0.794103 0.398346 0.436559 Ag\n0.205897 0.398346 0.063441 Ag\n0.294103 0.101654 0.563441 Ag\n0.294103 0.898346 0.063441 Ag\n0.205897 0.601654 0.563441 Ag\n0.794103 0.601654 0.936559 Ag\n0.705897 0.898346 0.436559 Ag\n0.387035 0.259161 0.300438 B\n0.112965 0.240839 0.800438 B\n0.887035 0.240839 0.699562 B\n0.612965 0.259161 0.199562 B\n0.612965 0.740839 0.699562 B\n0.887035 0.759161 0.199562 B\n0.112965 0.759161 0.300438 B\n0.387035 0.740839 0.800438 B\n0.484012 0.297455 0.350483 B\n0.015988 0.202545 0.850483 B\n0.984012 0.202545 0.649517 B\n0.515988 0.297455 0.149517 B\n0.515988 0.702545 0.649517 B\n0.984012 0.797455 0.149517 B\n0.015988 0.797455 0.350483 B\n0.484012 0.702545 0.850483 B\n0.577584 0.219111 0.308457 B\n0.922416 0.280889 0.808457 B\n0.077584 0.280889 0.691543 B\n0.422416 0.219111 0.191543 B\n0.422416 0.780889 0.691543 B\n0.077584 0.719111 0.191543 B\n0.922416 0.719111 0.308457 B\n0.577584 0.780889 0.808457 B\n0.559243 0.355316 0.261676 B\n0.940757 0.144684 0.761676 B\n0.059243 0.144684 0.738324 B\n0.440757 0.355316 0.238324 B\n0.440757 0.644684 0.738324 B\n0.059243 0.855316 0.238324 B\n0.940757 0.855316 0.261676 B\n0.559243 0.644684 0.761676 B\n0.465542 0.162270 0.303261 B\n0.034458 0.337730 0.803261 B\n0.965542 0.337730 0.696739 B\n0.534458 0.162270 0.196739 B\n0.534458 0.837730 0.696739 B\n0.965542 0.662270 0.196739 B\n0.034458 0.662270 0.303261 B\n0.465542 0.837730 0.803261 B\n0.801749 0.946265 0.026535 H\n0.698251 0.553735 0.526535 H\n0.301749 0.553735 0.973465 H\n0.198251 0.946265 0.473465 H\n0.198251 0.053735 0.973465 H\n0.301749 0.446265 0.473465 H\n0.698251 0.446265 0.026535 H\n0.801749 0.053735 0.526535 H\n0.859403 0.057165 0.028841 H\n0.640597 0.442835 0.528841 H\n0.359403 0.442835 0.971159 H\n0.140597 0.057165 0.471159 H\n0.140597 0.942835 0.971159 H\n0.359403 0.557165 0.471159 H\n0.640597 0.557165 0.028841 H\n0.859403 0.942835 0.528841 H\n0.777480 0.038755 0.105092 H\n0.722520 0.461245 0.605092 H\n0.277480 0.461245 0.894908 H\n0.222520 0.038755 0.394908 H\n0.222520 0.961245 0.894908 H\n0.277480 0.538755 0.394908 H\n0.722520 0.538755 0.105092 H\n0.777480 0.961245 0.605092 H\n0.588598 0.120220 0.791223 H\n0.911402 0.379780 0.291223 H\n0.088598 0.379780 0.208777 H\n0.411402 0.120220 0.708777 H\n0.411402 0.879780 0.208777 H\n0.088598 0.620220 0.708777 H\n0.911402 0.620220 0.791223 H\n0.588598 0.879780 0.291223 H\n0.563047 0.211484 0.872287 H\n0.936953 0.288516 0.372287 H\n0.063047 0.288516 0.127713 H\n0.436953 0.211484 0.627713 H\n0.436953 0.788516 0.127713 H\n0.063047 0.711484 0.627713 H\n0.936953 0.711484 0.872287 H\n0.563047 0.788516 0.372287 H\n0.645647 0.232831 0.796774 H\n0.854353 0.267169 0.296774 H\n0.145647 0.267169 0.203226 H\n0.354353 0.232831 0.703226 H\n0.354353 0.767169 0.203226 H\n0.145647 0.732831 0.703226 H\n0.854353 0.732831 0.796774 H\n0.645647 0.767169 0.296774 H\n0.796737 0.027038 0.035993 N\n0.703263 0.472962 0.535993 N\n0.296737 0.472962 0.964007 N\n0.203263 0.027038 0.464007 N\n0.203263 0.972962 0.964007 N\n0.296737 0.527038 0.464007 N\n0.703263 0.527038 0.035993 N\n0.796737 0.972962 0.535993 N\n0.614219 0.176203 0.836817 N\n0.885781 0.323797 0.336817 N\n0.114219 0.323797 0.163183 N\n0.385781 0.176203 0.663183 N\n0.385781 0.823797 0.163183 N\n0.114219 0.676203 0.663183 N\n0.885781 0.676203 0.836817 N\n0.614219 0.823797 0.336817 N\n0.277682 0.261441 0.349060 Cl\n0.222318 0.238559 0.849060 Cl\n0.777682 0.238559 0.650940 Cl\n0.722318 0.261441 0.150940 Cl\n0.722318 0.738559 0.650940 Cl\n0.777682 0.761441 0.150940 Cl\n0.222318 0.761441 0.349060 Cl\n0.277682 0.738559 0.849060 Cl\n0.485768 0.345999 0.471962 Cl\n0.014232 0.154001 0.971962 Cl\n0.985768 0.154001 0.528038 Cl\n0.514232 0.345999 0.028038 Cl\n0.514232 0.654001 0.528038 Cl\n0.985768 0.845999 0.028038 Cl\n0.014232 0.845999 0.471962 Cl\n0.485768 0.654001 0.971962 Cl\n0.656189 0.168701 0.393906 Cl\n0.843811 0.331299 0.893906 Cl\n0.156189 0.331299 0.606094 Cl\n0.343811 0.168701 0.106094 Cl\n0.343811 0.831299 0.606094 Cl\n0.156189 0.668701 0.106094 Cl\n0.843811 0.668701 0.393906 Cl\n0.656189 0.831299 0.893906 Cl\n0.614231 0.479872 0.287111 Cl\n0.885769 0.020128 0.787111 Cl\n0.114231 0.020128 0.712889 Cl\n0.385769 0.479872 0.212889 Cl\n0.385769 0.520128 0.712889 Cl\n0.114231 0.979872 0.212889 Cl\n0.885769 0.979872 0.287111 Cl\n0.614231 0.520128 0.787111 Cl\n0.442255 0.037589 0.362672 Cl\n0.057745 0.462411 0.862672 Cl\n0.942255 0.462411 0.637328 Cl\n0.557745 0.037589 0.137328 Cl\n0.557745 0.962411 0.637328 Cl\n0.942255 0.537589 0.137328 Cl\n0.057745 0.537589 0.362672 Cl\n0.442255 0.962411 0.862672 Cl\n",
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