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{
"id": "mp-698222",
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"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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"elements": [
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"density_atomic": 0.10490752445273384,
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"volume_molar": 5.740427859122041,
"formula_full": "Cr2 P4 H30 N4 O22",
"formula_reduced": "CrP2H15N2O11",
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"updated_at": "2021-11-28T01:35:43.383000Z",
"spacegroup": 12
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{
"id": "mp-698227",
"created_at": "2022-09-04T14:42:03.475472Z",
"structure_string": "Cr2 P4 H26 N4 O20\n1.0\n7.166399 0.000000 0.000000\n-1.847553 8.301768 0.000000\n-1.526466 -3.251983 9.017151\nCr P H N O\n2 4 26 4 20\ndirect\n0.237896 0.803030 0.710852 Cr\n0.762104 0.196970 0.289148 Cr\n0.218114 0.452345 0.773707 P\n0.781886 0.547655 0.226293 P\n0.605684 0.673811 0.797710 P\n0.394316 0.326189 0.202290 P\n0.223652 0.414117 0.994211 H\n0.776347 0.585883 0.005789 H\n0.501925 0.093918 0.732837 H\n0.498075 0.906082 0.267163 H\n0.280876 0.125686 0.703388 H\n0.719124 0.874314 0.296612 H\n0.952658 0.790635 0.496159 H\n0.047342 0.209365 0.503841 H\n0.857966 0.751825 0.628995 H\n0.142034 0.248175 0.371005 H\n0.296544 0.774166 0.438712 H\n0.703456 0.225834 0.561288 H\n0.446806 0.690089 0.526788 H\n0.553194 0.309911 0.473212 H\n0.216590 0.581821 0.447885 H\n0.783410 0.418179 0.552115 H\n0.239253 0.882095 0.996124 H\n0.760747 0.117905 0.003876 H\n0.012467 0.837978 0.902665 H\n0.987533 0.162022 0.097335 H\n0.172410 0.029212 0.937551 H\n0.827590 0.970788 0.062449 H\n0.888028 0.196330 0.765462 H\n0.111972 0.803670 0.234538 H\n0.779961 0.295216 0.875743 H\n0.220039 0.704784 0.124257 H\n0.306314 0.702293 0.506829 N\n0.693686 0.297707 0.493171 N\n0.155504 0.899726 0.909102 N\n0.844496 0.100274 0.090898 N\n0.125151 0.562634 0.700575 O\n0.874849 0.437366 0.299425 O\n0.126035 0.261050 0.693973 O\n0.873965 0.738950 0.306027 O\n0.208135 0.506712 0.940891 O\n0.791865 0.493288 0.059109 O\n0.447873 0.487309 0.770145 O\n0.552127 0.512691 0.229855 O\n0.489599 0.807720 0.830162 O\n0.510401 0.192280 0.169838 O\n0.674197 0.653233 0.655080 O\n0.325803 0.346767 0.344920 O\n0.766638 0.706268 0.934542 O\n0.233362 0.293732 0.065458 O\n0.357843 0.041890 0.707791 O\n0.642157 0.958110 0.292209 O\n0.980697 0.817939 0.605815 O\n0.019303 0.182061 0.394185 O\n0.760355 0.188870 0.793713 O\n0.239645 0.811130 0.206287 O\n",
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"elements": [
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"volume_molar": 5.769043248613509,
"formula_full": "Cr2 P4 H26 N4 O20",
"formula_reduced": "CrP2H13(NO5)2",
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"spacegroup": 2
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{
"id": "mp-7291",
"created_at": "2022-09-04T14:46:11.464609Z",
"structure_string": "Cr2 P4\n1.0\n1.503802 4.090771 0.000000\n-1.503802 4.090771 0.000000\n0.000000 3.489583 6.180266\nCr P\n2 4\ndirect\n0.157253 0.157253 0.295320 Cr\n0.842747 0.842747 0.704680 Cr\n0.855625 0.855625 0.028635 P\n0.144375 0.144375 0.971365 P\n0.601434 0.601434 0.599137 P\n0.398566 0.398566 0.400863 P\n",
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"formula_full": "Cr2 P4",
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"energy": -43.52449608,
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{
"id": "mp-1101069",
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"structure_string": "Cr2 P2 Se6\n1.0\n5.494194 3.177419 0.000000\n-5.494194 3.177419 0.000000\n0.000000 2.108830 6.687189\nCr P Se\n2 2 6\ndirect\n0.667296 0.332704 0.000000 Cr\n0.332704 0.667296 0.000000 Cr\n0.056671 0.056671 0.831700 P\n0.943329 0.943329 0.168300 P\n0.711632 0.711632 0.770585 Se\n0.288368 0.288368 0.229415 Se\n0.076205 0.440333 0.771228 Se\n0.440333 0.076205 0.771228 Se\n0.923795 0.559667 0.228772 Se\n0.559667 0.923795 0.228772 Se\n",
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"formula_full": "Cr2 P2 Se6",
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{
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"structure_string": "Cr2 P2 S8\n1.0\n3.667101 5.444480 0.000000\n-3.667101 5.444480 0.000000\n0.000000 0.227305 6.666112\nCr P S\n2 2 8\ndirect\n0.745330 0.254670 0.000000 Cr\n0.254670 0.745330 0.000000 Cr\n0.702647 0.702647 0.155247 P\n0.297353 0.297353 0.844753 P\n0.599364 0.133943 0.721824 S\n0.866057 0.400636 0.278176 S\n0.400636 0.866057 0.278176 S\n0.133943 0.599364 0.721824 S\n0.895074 0.895074 0.176922 S\n0.104926 0.104926 0.823078 S\n0.370947 0.370947 0.131548 S\n0.629053 0.629053 0.868452 S\n",
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{
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{
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"structure_string": "Cr2 P2 O8\n1.0\n0.000000 4.614801 5.806035\n2.665497 0.000000 5.806035\n2.665497 4.614801 0.000000\nCr P O\n2 2 8\ndirect\n0.317048 0.182952 0.317048 Cr\n0.067048 0.932952 0.067048 Cr\n0.630969 0.869031 0.630969 P\n0.380969 0.619031 0.380969 P\n0.210715 0.676111 0.735677 O\n0.321309 0.999060 0.721303 O\n0.573889 0.039285 0.872503 O\n0.735677 0.377497 0.210715 O\n0.250940 0.928691 0.291673 O\n0.721303 0.958327 0.321309 O\n0.872503 0.514323 0.573889 O\n0.291673 0.528697 0.250940 O\n",
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"formula_full": "Cr2 P2 O8",
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{
"id": "mp-1046724",
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"structure_string": "Cr2 P2 O10\n1.0\n3.812806 3.428986 0.000000\n-3.812806 3.428986 0.000000\n0.000000 2.863770 6.829832\nCr P O\n2 2 10\ndirect\n0.048971 0.499919 0.470795 Cr\n0.499919 0.048971 0.970795 Cr\n0.053052 0.903663 0.764689 P\n0.903663 0.053052 0.264689 P\n0.740969 0.825600 0.878905 O\n0.135322 0.214750 0.655196 O\n0.214750 0.135322 0.155196 O\n0.825600 0.740969 0.378905 O\n0.841739 0.222486 0.411133 O\n0.719032 0.115857 0.131464 O\n0.115857 0.719032 0.631464 O\n0.222486 0.841739 0.911133 O\n0.316998 0.595649 0.289828 O\n0.595649 0.316998 0.789828 O\n",
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"formula_full": "Cr2 P2 O10",
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{
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"structure_string": "Cr2 P2 H2 O10\n1.0\n5.211941 0.009913 -0.081773\n-2.006751 6.962200 0.008136\n-0.767906 -1.980558 4.753162\nCr P H O\n2 2 2 10\ndirect\n0.000040 0.499989 0.999812 Cr\n0.999846 0.000036 0.000082 Cr\n0.338738 0.226618 0.674574 P\n0.661292 0.773387 0.325464 P\n0.004101 0.322496 0.345409 H\n0.995945 0.677625 0.654485 H\n0.040689 0.732200 0.864571 O\n0.164265 0.372883 0.703014 O\n0.353951 0.637852 0.270959 O\n0.240525 0.064384 0.370392 O\n0.319405 0.122689 0.890233 O\n0.680697 0.877295 0.109841 O\n0.759407 0.935460 0.629716 O\n0.646050 0.362025 0.729044 O\n0.835790 0.627206 0.297039 O\n0.959260 0.267857 0.135365 O\n",
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{
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"updated_at": "2021-11-28T01:36:03.008000Z",
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{
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{
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]
}